Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-10247.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 10248. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------- nicotine_4007 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.0679 -1.3826 -2.0763 C 2.3187 2.3412 -0.0041 C 1.5905 1.1357 0.012 C 1.6133 3.557 -0.0084 C -0.4639 2.394 0.0148 C -1.3611 -2.0415 1.3337 C -0.9298 -0.5768 1.5018 C -0.5406 -2.5311 0.125 C 0.1741 1.1309 0.017 C -0.6424 -0.119 0.0543 N 0.2581 3.5421 0.0017 N -0.0566 -1.3237 -0.5908 H 0.4182 -0.503 -2.5019 H 0.4799 -2.2586 -2.4301 H -1.0887 -1.4344 -2.4637 H 3.3416 2.3402 -0.011 H 2.1145 0.257 0.023 H 2.1062 4.4517 -0.0175 H -1.4822 2.474 0.0271 H -2.4314 -2.09 1.1093 H -1.1735 -2.631 2.2352 H -1.7147 0.0205 1.9751 H -0.0345 -0.5298 2.1304 H 0.3346 -3.0919 0.4617 H -1.1516 -3.199 -0.4913 H -1.611 0.0682 -0.4271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.4867 estimate D2E/DX2 ! ! R2 R(1,13) 1.0914 estimate D2E/DX2 ! ! R3 R(1,14) 1.0921 estimate D2E/DX2 ! ! R4 R(1,15) 1.0931 estimate D2E/DX2 ! ! R5 R(2,3) 1.4085 estimate D2E/DX2 ! ! R6 R(2,4) 1.4056 estimate D2E/DX2 ! ! R7 R(2,16) 1.0229 estimate D2E/DX2 ! ! R8 R(3,9) 1.4164 estimate D2E/DX2 ! ! R9 R(3,17) 1.0231 estimate D2E/DX2 ! ! R10 R(4,11) 1.3553 estimate D2E/DX2 ! ! R11 R(4,18) 1.0215 estimate D2E/DX2 ! ! R12 R(5,9) 1.4151 estimate D2E/DX2 ! ! R13 R(5,11) 1.3563 estimate D2E/DX2 ! ! R14 R(5,19) 1.0215 estimate D2E/DX2 ! ! R15 R(6,7) 1.5361 estimate D2E/DX2 ! ! R16 R(6,8) 1.5407 estimate D2E/DX2 ! ! R17 R(6,20) 1.0946 estimate D2E/DX2 ! ! R18 R(6,21) 1.0933 estimate D2E/DX2 ! ! R19 R(7,10) 1.5451 estimate D2E/DX2 ! ! R20 R(7,22) 1.094 estimate D2E/DX2 ! ! R21 R(7,23) 1.0949 estimate D2E/DX2 ! ! R22 R(8,12) 1.4847 estimate D2E/DX2 ! ! R23 R(8,24) 1.0926 estimate D2E/DX2 ! ! R24 R(8,25) 1.0951 estimate D2E/DX2 ! ! R25 R(9,10) 1.4934 estimate D2E/DX2 ! ! R26 R(10,12) 1.4868 estimate D2E/DX2 ! ! R27 R(10,26) 1.0977 estimate D2E/DX2 ! ! A1 A(12,1,13) 110.7524 estimate D2E/DX2 ! ! A2 A(12,1,14) 110.5896 estimate D2E/DX2 ! ! A3 A(12,1,15) 111.2909 estimate D2E/DX2 ! ! A4 A(13,1,14) 107.2613 estimate D2E/DX2 ! ! A5 A(13,1,15) 108.4172 estimate D2E/DX2 ! ! A6 A(14,1,15) 108.398 estimate D2E/DX2 ! ! A7 A(3,2,4) 118.7433 estimate D2E/DX2 ! ! A8 A(3,2,16) 121.0808 estimate D2E/DX2 ! ! A9 A(4,2,16) 120.1758 estimate D2E/DX2 ! ! A10 A(2,3,9) 121.3291 estimate D2E/DX2 ! ! A11 A(2,3,17) 118.0604 estimate D2E/DX2 ! ! A12 A(9,3,17) 120.6103 estimate D2E/DX2 ! ! A13 A(2,4,11) 119.4896 estimate D2E/DX2 ! ! A14 A(2,4,18) 121.0274 estimate D2E/DX2 ! ! A15 A(11,4,18) 119.483 estimate D2E/DX2 ! ! A16 A(9,5,11) 121.0364 estimate D2E/DX2 ! ! A17 A(9,5,19) 121.2869 estimate D2E/DX2 ! ! A18 A(11,5,19) 117.6762 estimate D2E/DX2 ! ! A19 A(7,6,8) 103.8466 estimate D2E/DX2 ! ! A20 A(7,6,20) 109.8288 estimate D2E/DX2 ! ! A21 A(7,6,21) 112.0676 estimate D2E/DX2 ! ! A22 A(8,6,20) 110.2302 estimate D2E/DX2 ! ! A23 A(8,6,21) 112.59 estimate D2E/DX2 ! ! A24 A(20,6,21) 108.2344 estimate D2E/DX2 ! ! A25 A(6,7,10) 103.4278 estimate D2E/DX2 ! ! A26 A(6,7,22) 111.4997 estimate D2E/DX2 ! ! A27 A(6,7,23) 109.4712 estimate D2E/DX2 ! ! A28 A(10,7,22) 112.1466 estimate D2E/DX2 ! ! A29 A(10,7,23) 111.9014 estimate D2E/DX2 ! ! A30 A(22,7,23) 108.3507 estimate D2E/DX2 ! ! A31 A(6,8,12) 107.0613 estimate D2E/DX2 ! ! A32 A(6,8,24) 110.3598 estimate D2E/DX2 ! ! A33 A(6,8,25) 109.7661 estimate D2E/DX2 ! ! A34 A(12,8,24) 107.7482 estimate D2E/DX2 ! ! A35 A(12,8,25) 113.9874 estimate D2E/DX2 ! ! A36 A(24,8,25) 107.8967 estimate D2E/DX2 ! ! A37 A(3,9,5) 116.6039 estimate D2E/DX2 ! ! A38 A(3,9,10) 123.3429 estimate D2E/DX2 ! ! A39 A(5,9,10) 120.0389 estimate D2E/DX2 ! ! A40 A(7,10,9) 111.9047 estimate D2E/DX2 ! ! A41 A(7,10,12) 103.8678 estimate D2E/DX2 ! ! A42 A(7,10,26) 107.2918 estimate D2E/DX2 ! ! A43 A(9,10,12) 116.8647 estimate D2E/DX2 ! ! A44 A(9,10,26) 109.1925 estimate D2E/DX2 ! ! A45 A(12,10,26) 107.1908 estimate D2E/DX2 ! ! A46 A(4,11,5) 122.7964 estimate D2E/DX2 ! ! A47 A(1,12,8) 116.5525 estimate D2E/DX2 ! ! A48 A(1,12,10) 117.5572 estimate D2E/DX2 ! ! A49 A(8,12,10) 108.7412 estimate D2E/DX2 ! ! D1 D(13,1,12,8) -172.9738 estimate D2E/DX2 ! ! D2 D(13,1,12,10) 55.2734 estimate D2E/DX2 ! ! D3 D(14,1,12,8) -54.2024 estimate D2E/DX2 ! ! D4 D(14,1,12,10) 174.0448 estimate D2E/DX2 ! ! D5 D(15,1,12,8) 66.3447 estimate D2E/DX2 ! ! D6 D(15,1,12,10) -65.4081 estimate D2E/DX2 ! ! D7 D(4,2,3,9) 0.3212 estimate D2E/DX2 ! ! D8 D(4,2,3,17) -179.4917 estimate D2E/DX2 ! ! D9 D(16,2,3,9) -179.7816 estimate D2E/DX2 ! ! D10 D(16,2,3,17) 0.4054 estimate D2E/DX2 ! ! D11 D(3,2,4,11) -0.0612 estimate D2E/DX2 ! ! D12 D(3,2,4,18) 179.8393 estimate D2E/DX2 ! ! D13 D(16,2,4,11) -179.9593 estimate D2E/DX2 ! ! D14 D(16,2,4,18) -0.0588 estimate D2E/DX2 ! ! D15 D(2,3,9,5) -0.4427 estimate D2E/DX2 ! ! D16 D(2,3,9,10) -179.0635 estimate D2E/DX2 ! ! D17 D(17,3,9,5) 179.3655 estimate D2E/DX2 ! ! D18 D(17,3,9,10) 0.7447 estimate D2E/DX2 ! ! D19 D(2,4,11,5) -0.0596 estimate D2E/DX2 ! ! D20 D(18,4,11,5) -179.9617 estimate D2E/DX2 ! ! D21 D(11,5,9,3) 0.3214 estimate D2E/DX2 ! ! D22 D(11,5,9,10) 178.9905 estimate D2E/DX2 ! ! D23 D(19,5,9,3) -179.4094 estimate D2E/DX2 ! ! D24 D(19,5,9,10) -0.7403 estimate D2E/DX2 ! ! D25 D(9,5,11,4) -0.0777 estimate D2E/DX2 ! ! D26 D(19,5,11,4) 179.6625 estimate D2E/DX2 ! ! D27 D(8,6,7,10) 32.6235 estimate D2E/DX2 ! ! D28 D(8,6,7,22) 153.3273 estimate D2E/DX2 ! ! D29 D(8,6,7,23) -86.7937 estimate D2E/DX2 ! ! D30 D(20,6,7,10) -85.2467 estimate D2E/DX2 ! ! D31 D(20,6,7,22) 35.4572 estimate D2E/DX2 ! ! D32 D(20,6,7,23) 155.3361 estimate D2E/DX2 ! ! D33 D(21,6,7,10) 154.4151 estimate D2E/DX2 ! ! D34 D(21,6,7,22) -84.8811 estimate D2E/DX2 ! ! D35 D(21,6,7,23) 34.9979 estimate D2E/DX2 ! ! D36 D(7,6,8,12) -17.6752 estimate D2E/DX2 ! ! D37 D(7,6,8,24) 99.3258 estimate D2E/DX2 ! ! D38 D(7,6,8,25) -141.8805 estimate D2E/DX2 ! ! D39 D(20,6,8,12) 99.9166 estimate D2E/DX2 ! ! D40 D(20,6,8,24) -143.0824 estimate D2E/DX2 ! ! D41 D(20,6,8,25) -24.2887 estimate D2E/DX2 ! ! D42 D(21,6,8,12) -139.1182 estimate D2E/DX2 ! ! D43 D(21,6,8,24) -22.1172 estimate D2E/DX2 ! ! D44 D(21,6,8,25) 96.6764 estimate D2E/DX2 ! ! D45 D(6,7,10,9) -162.8191 estimate D2E/DX2 ! ! D46 D(6,7,10,12) -35.882 estimate D2E/DX2 ! ! D47 D(6,7,10,26) 77.4274 estimate D2E/DX2 ! ! D48 D(22,7,10,9) 76.9171 estimate D2E/DX2 ! ! D49 D(22,7,10,12) -156.1457 estimate D2E/DX2 ! ! D50 D(22,7,10,26) -42.8364 estimate D2E/DX2 ! ! D51 D(23,7,10,9) -45.0868 estimate D2E/DX2 ! ! D52 D(23,7,10,12) 81.8503 estimate D2E/DX2 ! ! D53 D(23,7,10,26) -164.8403 estimate D2E/DX2 ! ! D54 D(6,8,12,1) -140.6458 estimate D2E/DX2 ! ! D55 D(6,8,12,10) -4.9461 estimate D2E/DX2 ! ! D56 D(24,8,12,1) 100.6462 estimate D2E/DX2 ! ! D57 D(24,8,12,10) -123.6541 estimate D2E/DX2 ! ! D58 D(25,8,12,1) -19.0617 estimate D2E/DX2 ! ! D59 D(25,8,12,10) 116.6379 estimate D2E/DX2 ! ! D60 D(3,9,10,7) 88.9102 estimate D2E/DX2 ! ! D61 D(3,9,10,12) -30.6454 estimate D2E/DX2 ! ! D62 D(3,9,10,26) -152.4576 estimate D2E/DX2 ! ! D63 D(5,9,10,7) -89.6653 estimate D2E/DX2 ! ! D64 D(5,9,10,12) 150.7791 estimate D2E/DX2 ! ! D65 D(5,9,10,26) 28.967 estimate D2E/DX2 ! ! D66 D(7,10,12,1) 160.6348 estimate D2E/DX2 ! ! D67 D(7,10,12,8) 25.4403 estimate D2E/DX2 ! ! D68 D(9,10,12,1) -75.5986 estimate D2E/DX2 ! ! D69 D(9,10,12,8) 149.2069 estimate D2E/DX2 ! ! D70 D(26,10,12,1) 47.2529 estimate D2E/DX2 ! ! D71 D(26,10,12,8) -87.9416 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 156 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.884318 0.000000 3 C 3.667850 1.408462 0.000000 4 C 5.612690 1.405623 2.421493 0.000000 5 C 4.335000 2.783165 2.409126 2.380728 0.000000 6 C 3.706024 5.876963 4.533589 6.480084 4.713611 7 C 3.767623 4.619005 3.391765 5.082948 3.354681 8 C 2.527493 5.650803 4.242615 6.459260 4.926930 9 C 3.279962 2.462637 1.416417 2.820976 1.415087 10 C 2.542871 3.850209 2.561621 4.313362 2.519641 11 N 5.355094 2.385009 2.750665 1.355320 1.356315 12 N 1.486710 4.406559 3.020754 5.191241 3.788659 13 H 1.091387 4.235608 3.221695 4.912169 3.937574 14 H 1.092078 5.515870 4.326495 6.400815 5.339942 15 H 1.093067 5.649351 4.462356 6.184123 4.603258 16 H 5.454301 1.022924 2.125488 2.113677 3.805968 17 H 3.443576 2.094355 1.023138 3.337992 3.348878 18 H 6.557776 2.121213 3.355991 1.021529 3.292505 19 H 4.614965 3.803347 3.351531 3.279675 1.021512 20 H 4.029218 6.590800 5.271137 7.035443 5.017494 21 H 4.622757 6.475546 5.174006 7.147821 5.539344 22 H 4.592873 5.056797 4.002722 5.245635 3.322767 23 H 4.292401 4.282088 3.146766 4.898127 3.634385 24 H 3.086285 5.802775 4.433071 6.787042 5.561692 25 H 2.643093 6.555468 5.153838 7.315832 5.657801 26 H 2.684369 4.559386 3.403229 4.768977 2.630677 6 7 8 9 10 6 C 0.000000 7 C 1.536107 0.000000 8 C 1.540741 2.422054 0.000000 9 C 3.762268 2.517830 3.732654 0.000000 10 C 2.418553 1.545133 2.415282 1.493423 0.000000 11 N 5.964279 4.541667 6.126735 2.412711 3.770586 12 N 2.433240 2.387323 1.484736 2.539233 1.486815 13 H 4.499413 4.225182 3.454431 3.012320 2.794009 14 H 4.195546 4.502837 2.764817 4.191721 3.465500 15 H 3.855259 4.060285 2.864355 3.785406 2.875723 16 H 6.566803 5.389092 6.230533 3.390612 4.682327 17 H 4.368161 3.485661 3.851423 2.128119 2.782598 18 H 7.483953 6.067238 7.468959 3.842124 5.333972 19 H 4.702298 3.433259 5.093841 2.132451 2.725739 20 H 1.094646 2.167633 2.176819 4.284384 2.863283 21 H 1.093346 2.194767 2.205331 4.570375 3.368759 22 H 2.188212 1.094006 3.363338 2.938488 2.204260 23 H 2.163293 1.094947 2.878015 2.695904 2.201929 24 H 2.176953 3.001040 1.092629 4.249183 3.155731 25 H 2.171249 3.301148 1.095097 4.556740 3.169127 26 H 2.759294 2.144927 2.864774 2.124415 1.097714 11 12 13 14 15 11 N 0.000000 12 N 4.911833 0.000000 13 H 4.759882 2.133374 0.000000 14 H 6.293724 2.131876 1.758151 0.000000 15 H 5.714685 2.141317 1.771923 1.772270 0.000000 16 H 3.309486 5.030715 4.778560 5.932144 6.315924 17 H 3.773401 2.754821 3.135308 3.875288 4.393746 18 H 2.059906 6.193676 5.794018 7.313933 7.130039 19 H 2.042089 4.103250 4.343949 5.682004 4.651292 20 H 6.338828 3.019475 4.866164 4.586005 3.872852 21 H 6.719015 3.307987 5.431575 4.963611 4.849609 22 H 4.493096 3.337666 4.986667 5.423684 4.712914 23 H 4.604058 2.834730 4.654445 4.904235 4.799520 24 H 6.650369 2.094594 3.936028 3.012973 3.651172 25 H 6.904544 2.173862 3.711496 2.702793 2.647288 26 H 3.968046 2.092927 2.957823 3.714548 2.584249 16 17 18 19 20 16 H 0.000000 17 H 2.417985 0.000000 18 H 2.446362 4.194904 0.000000 19 H 4.825806 4.225087 4.097548 0.000000 20 H 7.362695 5.230073 8.040729 4.785628 0.000000 21 H 7.081269 4.903602 8.123776 5.570640 1.772750 22 H 5.906926 4.304579 6.181041 3.141405 2.391125 23 H 4.921437 3.111011 5.831930 3.942400 3.036774 24 H 6.226813 3.817805 7.763640 5.871021 3.012299 25 H 7.148585 4.782870 8.328923 5.706222 2.330169 26 H 5.464739 3.757338 5.761981 2.451685 2.773339 21 22 23 24 25 21 H 0.000000 22 H 2.718640 0.000000 23 H 2.392351 1.774830 0.000000 24 H 2.373204 4.022070 3.079797 0.000000 25 H 2.785122 4.094556 3.904594 1.768748 0.000000 26 H 3.816403 2.404910 3.063293 3.815961 3.299965 26 26 H 0.000000 Framework group C1[X(C10H14N2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.637845 2.015576 0.861923 2 6 0 2.651268 0.731201 -1.090115 3 6 0 1.260892 0.616345 -0.896656 4 6 0 3.514401 0.061766 -0.205449 5 6 0 1.658414 -0.795772 1.014309 6 6 0 -2.824321 -1.275281 -0.361657 7 6 0 -1.309741 -1.531518 -0.365046 8 6 0 -2.938584 0.260480 -0.409270 9 6 0 0.726271 -0.149554 0.168152 10 6 0 -0.738876 -0.318397 0.402995 11 7 0 2.993182 -0.672849 0.807253 12 7 0 -1.618998 0.808206 -0.005377 13 1 0 -0.629138 2.409123 0.998878 14 1 0 -2.235338 2.807349 0.405050 15 1 0 -2.057432 1.790902 1.845927 16 1 0 3.033310 1.288052 -1.858447 17 1 0 0.642171 1.101438 -1.551393 18 1 0 4.528440 0.119091 -0.314813 19 1 0 1.351177 -1.373537 1.798707 20 1 0 -3.263760 -1.659009 0.564570 21 1 0 -3.324819 -1.759995 -1.204249 22 1 0 -1.062531 -2.480348 0.120193 23 1 0 -0.948058 -1.568019 -1.397888 24 1 0 -3.139968 0.595235 -1.429673 25 1 0 -3.769753 0.589789 0.223146 26 1 0 -0.914858 -0.496643 1.471748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9872282 0.5703667 0.5198683 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 689.5942039678 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -498.961854361 A.U. after 14 cycles Convg = 0.7158D-08 -V/T = 2.0095 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32093 -14.31922 -10.21878 -10.21123 -10.21045 Alpha occ. eigenvalues -- -10.20556 -10.20370 -10.19829 -10.19193 -10.18705 Alpha occ. eigenvalues -- -10.18693 -10.18548 -0.92165 -0.91215 -0.79758 Alpha occ. eigenvalues -- -0.78028 -0.76698 -0.71321 -0.67639 -0.62970 Alpha occ. eigenvalues -- -0.62395 -0.58308 -0.55969 -0.52508 -0.49775 Alpha occ. eigenvalues -- -0.48645 -0.46670 -0.45477 -0.43469 -0.42702 Alpha occ. eigenvalues -- -0.42095 -0.39712 -0.39301 -0.38675 -0.37453 Alpha occ. eigenvalues -- -0.36302 -0.35519 -0.34403 -0.34013 -0.33067 Alpha occ. eigenvalues -- -0.26814 -0.24674 -0.23316 -0.20099 Alpha virt. eigenvalues -- -0.01649 -0.00800 0.08029 0.10861 0.11425 Alpha virt. eigenvalues -- 0.12986 0.13138 0.13469 0.15642 0.16046 Alpha virt. eigenvalues -- 0.16237 0.17015 0.17799 0.18233 0.18988 Alpha virt. eigenvalues -- 0.19231 0.19951 0.20282 0.20872 0.23242 Alpha virt. eigenvalues -- 0.24810 0.27111 0.27706 0.28293 0.30073 Alpha virt. eigenvalues -- 0.32743 0.35051 0.38386 0.43366 0.45680 Alpha virt. eigenvalues -- 0.49494 0.50913 0.51475 0.53415 0.53845 Alpha virt. eigenvalues -- 0.55520 0.57289 0.58018 0.58336 0.59114 Alpha virt. eigenvalues -- 0.60694 0.61140 0.62201 0.62545 0.63451 Alpha virt. eigenvalues -- 0.65436 0.66308 0.67254 0.68080 0.69395 Alpha virt. eigenvalues -- 0.72492 0.76225 0.77962 0.80186 0.81259 Alpha virt. eigenvalues -- 0.83636 0.85154 0.85763 0.86367 0.87030 Alpha virt. eigenvalues -- 0.87183 0.87600 0.88027 0.88930 0.89567 Alpha virt. eigenvalues -- 0.90052 0.90345 0.92338 0.94144 0.94806 Alpha virt. eigenvalues -- 0.95088 0.95721 0.98728 0.99625 1.00840 Alpha virt. eigenvalues -- 1.03498 1.06832 1.07377 1.12291 1.13406 Alpha virt. eigenvalues -- 1.18283 1.20708 1.22510 1.25815 1.27144 Alpha virt. eigenvalues -- 1.30910 1.36553 1.39612 1.42488 1.43296 Alpha virt. eigenvalues -- 1.47995 1.48949 1.49555 1.53613 1.54194 Alpha virt. eigenvalues -- 1.59173 1.62124 1.68096 1.70297 1.74033 Alpha virt. eigenvalues -- 1.76444 1.79688 1.80342 1.82534 1.84442 Alpha virt. eigenvalues -- 1.86620 1.87518 1.89052 1.90143 1.94499 Alpha virt. eigenvalues -- 1.96996 1.98554 2.01059 2.01845 2.03487 Alpha virt. eigenvalues -- 2.06880 2.08251 2.09156 2.10315 2.12985 Alpha virt. eigenvalues -- 2.14399 2.15308 2.18547 2.19232 2.21383 Alpha virt. eigenvalues -- 2.24257 2.27872 2.28922 2.32274 2.32610 Alpha virt. eigenvalues -- 2.34991 2.39664 2.40517 2.46253 2.48326 Alpha virt. eigenvalues -- 2.51838 2.54158 2.56868 2.59582 2.64137 Alpha virt. eigenvalues -- 2.67195 2.67427 2.69164 2.72398 2.74412 Alpha virt. eigenvalues -- 2.77863 2.80980 2.86391 2.91486 2.94477 Alpha virt. eigenvalues -- 3.08121 3.40027 4.04195 4.07000 4.13071 Alpha virt. eigenvalues -- 4.14564 4.19630 4.25200 4.27436 4.31666 Alpha virt. eigenvalues -- 4.38616 4.53888 4.59461 4.68038 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.305685 2 C -0.143387 3 C -0.141215 4 C 0.053714 5 C 0.008340 6 C -0.299573 7 C -0.279643 8 C -0.103520 9 C 0.133790 10 C -0.014354 11 N -0.435698 12 N -0.430632 13 H 0.159577 14 H 0.154755 15 H 0.126091 16 H 0.127944 17 H 0.143616 18 H 0.144859 19 H 0.139509 20 H 0.141414 21 H 0.144551 22 H 0.146490 23 H 0.149594 24 H 0.139841 25 H 0.127093 26 H 0.112530 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.134738 2 C -0.015443 3 C 0.002400 4 C 0.198573 5 C 0.147849 6 C -0.013608 7 C 0.016441 8 C 0.163414 9 C 0.133790 10 C 0.098176 11 N -0.435698 12 N -0.430632 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2311.2352 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2090 Y= 0.6145 Z= -0.8779 Tot= 2.4552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.054880045 RMS 0.010570482 Step number 1 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00372 0.00510 0.00545 0.00853 0.01452 Eigenvalues --- 0.01499 0.01898 0.01924 0.01995 0.02002 Eigenvalues --- 0.02008 0.02102 0.02214 0.02435 0.03102 Eigenvalues --- 0.04401 0.04571 0.05013 0.05203 0.05602 Eigenvalues --- 0.05949 0.06473 0.06628 0.06808 0.06877 Eigenvalues --- 0.07063 0.07203 0.08478 0.09383 0.10708 Eigenvalues --- 0.13442 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17228 0.19586 Eigenvalues --- 0.20945 0.22000 0.23225 0.23446 0.24992 Eigenvalues --- 0.26538 0.27387 0.27934 0.32310 0.33077 Eigenvalues --- 0.33167 0.33813 0.33936 0.34230 0.34247 Eigenvalues --- 0.34281 0.34354 0.34429 0.34461 0.34511 Eigenvalues --- 0.34574 0.34653 0.40472 0.41453 0.43605 Eigenvalues --- 0.43841 0.43875 0.44095 0.44098 0.44282 Eigenvalues --- 0.51729 0.531811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=5.786D-01 exceeds max=3.000D-01 adjusted using Lamda=-7.932D-02. Angle between NR and scaled steps= 37.05 degrees. Angle between quadratic step and forces= 20.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04483281 RMS(Int)= 0.00058996 Iteration 2 RMS(Cart)= 0.00084357 RMS(Int)= 0.00012614 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00012614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80948 -0.02335 0.00000 -0.05595 -0.05595 2.75353 R2 2.06242 0.00192 0.00000 0.00452 0.00452 2.06694 R3 2.06373 0.00148 0.00000 0.00349 0.00349 2.06722 R4 2.06560 0.00840 0.00000 0.01981 0.01981 2.08540 R5 2.66161 -0.01593 0.00000 -0.02919 -0.02930 2.63231 R6 2.65624 -0.00451 0.00000 -0.00838 -0.00840 2.64784 R7 1.93305 0.05276 0.00000 0.10185 0.10185 2.03489 R8 2.67664 -0.01982 0.00000 -0.03775 -0.03784 2.63880 R9 1.93345 0.05227 0.00000 0.10097 0.10097 2.03442 R10 2.56118 -0.02135 0.00000 -0.03549 -0.03541 2.52577 R11 1.93041 0.05417 0.00000 0.10411 0.10411 2.03452 R12 2.67413 -0.00784 0.00000 -0.01562 -0.01559 2.65853 R13 2.56306 -0.02274 0.00000 -0.03805 -0.03794 2.52513 R14 1.93038 0.05488 0.00000 0.10548 0.10548 2.03586 R15 2.90282 0.00154 0.00000 0.00642 0.00623 2.90905 R16 2.91158 0.00184 0.00000 0.00464 0.00467 2.91625 R17 2.06858 0.00097 0.00000 0.00229 0.00229 2.07088 R18 2.06613 0.00051 0.00000 0.00121 0.00121 2.06734 R19 2.91988 -0.00164 0.00000 -0.00553 -0.00559 2.91429 R20 2.06737 0.00025 0.00000 0.00058 0.00058 2.06795 R21 2.06915 0.00045 0.00000 0.00107 0.00107 2.07022 R22 2.80574 -0.00642 0.00000 -0.01622 -0.01606 2.78969 R23 2.06477 0.00422 0.00000 0.00994 0.00994 2.07471 R24 2.06943 0.00321 0.00000 0.00760 0.00760 2.07703 R25 2.82216 0.00922 0.00000 0.02249 0.02249 2.84465 R26 2.80967 -0.01202 0.00000 -0.02868 -0.02864 2.78104 R27 2.07438 0.00711 0.00000 0.01699 0.01699 2.09137 A1 1.93299 -0.00454 0.00000 -0.01955 -0.01963 1.91336 A2 1.93015 -0.00475 0.00000 -0.02045 -0.02053 1.90962 A3 1.94239 0.00545 0.00000 0.02398 0.02409 1.96648 A4 1.87206 0.00354 0.00000 0.01242 0.01216 1.88422 A5 1.89224 0.00015 0.00000 0.00177 0.00187 1.89410 A6 1.89190 0.00025 0.00000 0.00219 0.00229 1.89420 A7 2.07246 -0.00083 0.00000 -0.00078 -0.00093 2.07153 A8 2.11326 -0.00181 0.00000 -0.00893 -0.00885 2.10441 A9 2.09746 0.00265 0.00000 0.00971 0.00978 2.10725 A10 2.11759 -0.01006 0.00000 -0.03000 -0.03022 2.08737 A11 2.06054 0.01002 0.00000 0.03586 0.03597 2.09651 A12 2.10505 0.00004 0.00000 -0.00585 -0.00574 2.09930 A13 2.08549 0.01615 0.00000 0.05155 0.05160 2.13708 A14 2.11233 -0.00217 0.00000 -0.00109 -0.00112 2.11121 A15 2.08537 -0.01398 0.00000 -0.05045 -0.05048 2.03489 A16 2.11248 0.01562 0.00000 0.04867 0.04879 2.16127 A17 2.11686 -0.00520 0.00000 -0.01344 -0.01350 2.10335 A18 2.05384 -0.01042 0.00000 -0.03522 -0.03528 2.01856 A19 1.81247 -0.00123 0.00000 -0.00185 -0.00202 1.81044 A20 1.91687 -0.00042 0.00000 -0.00198 -0.00193 1.91494 A21 1.95595 0.00226 0.00000 0.01045 0.01050 1.96645 A22 1.92388 0.00199 0.00000 0.00790 0.00794 1.93182 A23 1.96507 -0.00162 0.00000 -0.00898 -0.00890 1.95617 A24 1.88905 -0.00090 0.00000 -0.00507 -0.00509 1.88396 A25 1.80516 -0.00116 0.00000 -0.00582 -0.00592 1.79924 A26 1.94604 0.00359 0.00000 0.01834 0.01840 1.96444 A27 1.91063 0.00139 0.00000 0.01402 0.01390 1.92454 A28 1.95733 -0.00181 0.00000 -0.01045 -0.01038 1.94694 A29 1.95305 -0.00134 0.00000 -0.01227 -0.01223 1.94082 A30 1.89108 -0.00052 0.00000 -0.00285 -0.00321 1.88786 A31 1.86857 -0.00471 0.00000 -0.01758 -0.01744 1.85113 A32 1.92614 0.00203 0.00000 0.00963 0.00968 1.93583 A33 1.91578 0.00383 0.00000 0.01827 0.01794 1.93372 A34 1.88056 0.00338 0.00000 0.01731 0.01736 1.89792 A35 1.98946 -0.00238 0.00000 -0.01841 -0.01834 1.97111 A36 1.88315 -0.00199 0.00000 -0.00836 -0.00840 1.87475 A37 2.03512 0.00221 0.00000 0.00748 0.00740 2.04252 A38 2.15274 -0.00551 0.00000 -0.01713 -0.01709 2.13565 A39 2.09507 0.00330 0.00000 0.00962 0.00966 2.10473 A40 1.95311 0.00624 0.00000 0.02454 0.02418 1.97729 A41 1.81284 -0.00238 0.00000 -0.01182 -0.01177 1.80106 A42 1.87260 -0.00043 0.00000 0.00080 0.00095 1.87354 A43 2.03967 -0.00660 0.00000 -0.03529 -0.03501 2.00466 A44 1.90577 -0.00214 0.00000 -0.01064 -0.01054 1.89523 A45 1.87083 0.00576 0.00000 0.03556 0.03547 1.90631 A46 2.14320 -0.02308 0.00000 -0.07689 -0.07662 2.06658 A47 2.03423 -0.00364 0.00000 -0.01178 -0.01189 2.02234 A48 2.05176 -0.00584 0.00000 -0.02694 -0.02683 2.02493 A49 1.89789 0.00748 0.00000 0.02255 0.02237 1.92026 D1 -3.01896 0.00127 0.00000 0.00014 0.00016 -3.01880 D2 0.96470 0.00010 0.00000 0.00813 0.00781 0.97251 D3 -0.94601 -0.00025 0.00000 -0.00991 -0.00959 -0.95560 D4 3.03766 -0.00142 0.00000 -0.00192 -0.00194 3.03572 D5 1.15793 0.00050 0.00000 -0.00496 -0.00479 1.15314 D6 -1.14159 -0.00067 0.00000 0.00304 0.00286 -1.13873 D7 0.00561 -0.00022 0.00000 -0.00221 -0.00222 0.00338 D8 -3.13272 -0.00044 0.00000 -0.00450 -0.00459 -3.13732 D9 -3.13778 -0.00002 0.00000 -0.00013 -0.00009 -3.13788 D10 0.00708 -0.00023 0.00000 -0.00242 -0.00247 0.00461 D11 -0.00107 -0.00005 0.00000 -0.00051 -0.00046 -0.00153 D12 3.13879 0.00027 0.00000 0.00275 0.00283 -3.14157 D13 -3.14088 -0.00025 0.00000 -0.00255 -0.00258 3.13973 D14 -0.00103 0.00007 0.00000 0.00071 0.00071 -0.00031 D15 -0.00773 0.00053 0.00000 0.00520 0.00510 -0.00262 D16 -3.12525 0.00062 0.00000 0.00651 0.00641 -3.11884 D17 3.13052 0.00077 0.00000 0.00763 0.00756 3.13808 D18 0.01300 0.00086 0.00000 0.00894 0.00886 0.02186 D19 -0.00104 -0.00001 0.00000 -0.00007 -0.00005 -0.00109 D20 -3.14092 -0.00034 0.00000 -0.00333 -0.00325 3.13901 D21 0.00561 -0.00052 0.00000 -0.00554 -0.00565 -0.00004 D22 3.12397 -0.00073 0.00000 -0.00720 -0.00732 3.11665 D23 -3.13128 -0.00058 0.00000 -0.00612 -0.00615 -3.13744 D24 -0.01292 -0.00079 0.00000 -0.00777 -0.00782 -0.02075 D25 -0.00136 0.00032 0.00000 0.00328 0.00326 0.00190 D26 3.13570 0.00039 0.00000 0.00388 0.00378 3.13949 D27 0.56939 0.00202 0.00000 0.01530 0.01525 0.58464 D28 2.67607 0.00101 0.00000 0.00876 0.00867 2.68474 D29 -1.51484 0.00355 0.00000 0.02606 0.02616 -1.48868 D30 -1.48784 0.00057 0.00000 0.00805 0.00803 -1.47981 D31 0.61884 -0.00044 0.00000 0.00151 0.00145 0.62029 D32 2.71113 0.00210 0.00000 0.01881 0.01893 2.73006 D33 2.69505 0.00052 0.00000 0.00895 0.00889 2.70395 D34 -1.48145 -0.00050 0.00000 0.00241 0.00231 -1.47914 D35 0.61083 0.00204 0.00000 0.01971 0.01980 0.63062 D36 -0.30849 -0.00097 0.00000 -0.00393 -0.00400 -0.31249 D37 1.73356 0.00145 0.00000 0.01177 0.01176 1.74532 D38 -2.47628 0.00263 0.00000 0.01874 0.01883 -2.45745 D39 1.74387 -0.00120 0.00000 -0.00353 -0.00362 1.74025 D40 -2.49726 0.00122 0.00000 0.01217 0.01214 -2.48512 D41 -0.42392 0.00240 0.00000 0.01914 0.01921 -0.40470 D42 -2.42807 -0.00204 0.00000 -0.01054 -0.01060 -2.43867 D43 -0.38602 0.00038 0.00000 0.00517 0.00516 -0.38086 D44 1.68732 0.00155 0.00000 0.01214 0.01224 1.69956 D45 -2.84173 0.00400 0.00000 0.01970 0.01989 -2.82184 D46 -0.62626 -0.00201 0.00000 -0.01716 -0.01706 -0.64332 D47 1.35136 0.00323 0.00000 0.01780 0.01785 1.36921 D48 1.34246 0.00134 0.00000 0.00668 0.00684 1.34930 D49 -2.72526 -0.00466 0.00000 -0.03017 -0.03011 -2.75537 D50 -0.74764 0.00058 0.00000 0.00479 0.00480 -0.74284 D51 -0.78691 0.00432 0.00000 0.02697 0.02703 -0.75988 D52 1.42856 -0.00169 0.00000 -0.00988 -0.00992 1.41864 D53 -2.87701 0.00355 0.00000 0.02508 0.02499 -2.85202 D54 -2.45473 0.00329 0.00000 0.01789 0.01798 -2.43675 D55 -0.08633 -0.00114 0.00000 -0.01026 -0.01032 -0.09665 D56 1.75661 0.00164 0.00000 0.00686 0.00697 1.76357 D57 -2.15817 -0.00280 0.00000 -0.02129 -0.02133 -2.17950 D58 -0.33269 0.00328 0.00000 0.01682 0.01707 -0.31562 D59 2.03572 -0.00116 0.00000 -0.01133 -0.01122 2.02449 D60 1.55178 -0.00185 0.00000 -0.01258 -0.01267 1.53910 D61 -0.53486 0.00125 0.00000 0.00991 0.01014 -0.52473 D62 -2.66089 0.00008 0.00000 -0.00335 -0.00348 -2.66437 D63 -1.56495 -0.00173 0.00000 -0.01118 -0.01128 -1.57623 D64 2.63159 0.00136 0.00000 0.01131 0.01154 2.64313 D65 0.50557 0.00019 0.00000 -0.00196 -0.00209 0.50348 D66 2.80361 -0.00043 0.00000 -0.00023 -0.00035 2.80326 D67 0.44402 0.00286 0.00000 0.02031 0.02044 0.46446 D68 -1.31944 0.00158 0.00000 -0.00018 0.00011 -1.31934 D69 2.60415 0.00487 0.00000 0.02036 0.02089 2.62504 D70 0.82472 -0.00122 0.00000 -0.01020 -0.01038 0.81434 D71 -1.53487 0.00207 0.00000 0.01033 0.01040 -1.52447 Item Value Threshold Converged? Maximum Force 0.054880 0.002500 NO RMS Force 0.010570 0.001667 NO Maximum Displacement 0.189587 0.010000 NO RMS Displacement 0.044733 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.751633 0.000000 3 C 3.551303 1.392959 0.000000 4 C 5.471178 1.401178 2.403669 0.000000 5 C 4.254089 2.724010 2.390508 2.295924 0.000000 6 C 3.650578 5.841331 4.511064 6.439665 4.744538 7 C 3.707264 4.600027 3.389108 5.055189 3.392137 8 C 2.485892 5.580532 4.187773 6.387343 4.931370 9 C 3.196545 2.410738 1.396392 2.755355 1.406836 10 C 2.484016 3.809997 2.542893 4.259060 2.529967 11 N 5.278950 2.399847 2.788565 1.336582 1.336239 12 N 1.457105 4.319282 2.948452 5.098161 3.762394 13 H 1.093778 4.065148 3.069921 4.729555 3.805613 14 H 1.093924 5.361226 4.189556 6.244159 5.251533 15 H 1.103548 5.539721 4.374388 6.061412 4.548568 16 H 5.356071 1.076820 2.150762 2.159888 3.800422 17 H 3.308334 2.145795 1.076567 3.384921 3.378432 18 H 6.467462 2.162098 3.389102 1.076621 3.254904 19 H 4.559610 3.800540 3.378966 3.248841 1.077328 20 H 3.975828 6.552542 5.246367 6.992116 5.053004 21 H 4.570364 6.460419 5.168325 7.129449 5.582950 22 H 4.532752 5.040637 4.002640 5.220242 3.367311 23 H 4.222439 4.256985 3.137170 4.864203 3.649100 24 H 3.065530 5.750419 4.396310 6.734446 5.577128 25 H 2.583405 6.461380 5.077508 7.220856 5.648869 26 H 2.656151 4.517910 3.388014 4.706287 2.639591 6 7 8 9 10 6 C 0.000000 7 C 1.539404 0.000000 8 C 1.543215 2.424671 0.000000 9 C 3.778394 2.545600 3.727685 0.000000 10 C 2.413156 1.542177 2.415117 1.505324 0.000000 11 N 5.991202 4.577155 6.129485 2.420324 3.780891 12 N 2.412762 2.362222 1.476239 2.508857 1.471662 13 H 4.437033 4.147490 3.411202 2.884249 2.716066 14 H 4.134351 4.438902 2.706024 4.101387 3.407305 15 H 3.815650 4.021831 2.843901 3.729269 2.837089 16 H 6.566631 5.411483 6.186624 3.391750 4.689386 17 H 4.310310 3.470015 3.745860 2.150575 2.766333 18 H 7.499220 6.093094 7.451272 3.831521 5.334447 19 H 4.738244 3.474772 5.118272 2.163078 2.744765 20 H 1.095860 2.170026 2.185671 4.298519 2.852933 21 H 1.093988 2.205607 2.201718 4.598804 3.370403 22 H 2.204435 1.094312 3.375738 2.962709 2.194468 23 H 2.176764 1.095512 2.876257 2.706712 2.190980 24 H 2.190092 3.018778 1.097888 4.260867 3.174783 25 H 2.189493 3.310305 1.099120 4.534605 3.156587 26 H 2.767959 2.149606 2.892091 2.133755 1.106704 11 12 13 14 15 11 N 0.000000 12 N 4.890116 0.000000 13 H 4.637390 2.095281 0.000000 14 H 6.208463 2.092710 1.769414 0.000000 15 H 5.653890 2.140217 1.783573 1.783749 0.000000 16 H 3.367241 4.977912 4.648144 5.796428 6.243638 17 H 3.865098 2.651577 2.994925 3.697492 4.292394 18 H 2.057617 6.154856 5.660888 7.204793 7.056109 19 H 2.047604 4.102724 4.248522 5.627191 4.605823 20 H 6.361795 3.003968 4.806211 4.532054 3.828187 21 H 6.764653 3.289050 5.373462 4.901540 4.811026 22 H 4.525825 3.315016 4.902760 5.363935 4.674129 23 H 4.629714 2.797262 4.561050 4.827090 4.756108 24 H 6.671289 2.103856 3.913154 2.964561 3.646655 25 H 6.886921 2.156849 3.654833 2.625585 2.598940 26 H 3.961299 2.112600 2.907655 3.691245 2.562895 16 17 18 19 20 16 H 0.000000 17 H 2.480940 0.000000 18 H 2.505439 4.290454 0.000000 19 H 4.876497 4.290213 4.100692 0.000000 20 H 7.364034 5.174515 8.052906 4.816086 0.000000 21 H 7.097288 4.856427 8.161255 5.619372 1.770983 22 H 5.936272 4.302536 6.206134 3.178711 2.410909 23 H 4.932287 3.091252 5.849600 3.973293 3.049831 24 H 6.190171 3.718029 7.763334 5.912236 3.026767 25 H 7.079293 4.655242 8.287052 5.715343 2.356889 26 H 5.475111 3.752081 5.750437 2.445551 2.772118 21 22 23 24 25 21 H 0.000000 22 H 2.742565 0.000000 23 H 2.424355 1.773475 0.000000 24 H 2.377934 4.045658 3.095613 0.000000 25 H 2.801494 4.119160 3.912489 1.770802 0.000000 26 H 3.827278 2.395748 3.061434 3.856690 3.313966 26 26 H 0.000000 Framework group C1[X(C10H14N2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556267 1.939991 0.912260 2 6 0 2.597958 0.760202 -1.069792 3 6 0 1.222961 0.644484 -0.879193 4 6 0 3.457163 0.060065 -0.212544 5 6 0 1.685616 -0.814176 0.957324 6 6 0 -2.851337 -1.223535 -0.368996 7 6 0 -1.341072 -1.519796 -0.402034 8 6 0 -2.922654 0.317954 -0.384520 9 6 0 0.735086 -0.156396 0.155448 10 6 0 -0.737808 -0.348610 0.399655 11 7 0 3.006212 -0.712143 0.780828 12 7 0 -1.582962 0.792849 0.014203 13 1 0 -0.525354 2.282170 1.040649 14 1 0 -2.131406 2.759824 0.472080 15 1 0 -1.976247 1.711422 1.906841 16 1 0 2.991376 1.376188 -1.860566 17 1 0 0.541702 1.169225 -1.526903 18 1 0 4.525848 0.123182 -0.326749 19 1 0 1.371184 -1.449159 1.768844 20 1 0 -3.286139 -1.621875 0.554683 21 1 0 -3.386852 -1.668501 -1.212819 22 1 0 -1.092835 -2.485552 0.048757 23 1 0 -0.977207 -1.521569 -1.435352 24 1 0 -3.142901 0.689959 -1.393708 25 1 0 -3.720272 0.678377 0.280284 26 1 0 -0.891528 -0.569735 1.473093 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0300706 0.5784011 0.5279672 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 693.4922202238 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -498.982443059 A.U. after 13 cycles Convg = 0.6580D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008977254 RMS 0.001873066 Step number 2 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.51D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00377 0.00522 0.00545 0.00853 0.01456 Eigenvalues --- 0.01548 0.01899 0.01925 0.01996 0.02002 Eigenvalues --- 0.02007 0.02099 0.02207 0.02460 0.03118 Eigenvalues --- 0.04461 0.04667 0.04980 0.05202 0.05615 Eigenvalues --- 0.05920 0.06419 0.06683 0.06762 0.06871 Eigenvalues --- 0.06979 0.07401 0.08411 0.09329 0.10622 Eigenvalues --- 0.13344 0.15903 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16240 0.17220 0.19439 Eigenvalues --- 0.20842 0.21998 0.23408 0.23662 0.25031 Eigenvalues --- 0.26504 0.27314 0.27898 0.31977 0.32869 Eigenvalues --- 0.33170 0.33818 0.33924 0.34227 0.34247 Eigenvalues --- 0.34282 0.34354 0.34415 0.34430 0.34510 Eigenvalues --- 0.34572 0.34651 0.40255 0.41360 0.42613 Eigenvalues --- 0.43753 0.43857 0.44010 0.44098 0.45132 Eigenvalues --- 0.53027 0.535551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.19535 -0.19535 Cosine: 0.990 > 0.970 Length: 1.010 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.04111164 RMS(Int)= 0.00093941 Iteration 2 RMS(Cart)= 0.00124198 RMS(Int)= 0.00019417 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00019417 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75353 -0.00420 -0.01093 -0.00200 -0.01293 2.74060 R2 2.06694 0.00066 0.00088 0.00126 0.00214 2.06908 R3 2.06722 0.00075 0.00068 0.00181 0.00249 2.06971 R4 2.08540 0.00255 0.00387 0.00433 0.00820 2.09361 R5 2.63231 0.00051 -0.00572 0.00789 0.00214 2.63445 R6 2.64784 -0.00400 -0.00164 -0.00882 -0.01046 2.63738 R7 2.03489 0.00686 0.01990 -0.00359 0.01631 2.05120 R8 2.63880 0.00055 -0.00739 0.00993 0.00251 2.64130 R9 2.03442 0.00684 0.01972 -0.00345 0.01627 2.05069 R10 2.52577 0.00111 -0.00692 0.00991 0.00303 2.52880 R11 2.03452 0.00843 0.02034 0.00008 0.02042 2.05494 R12 2.65853 -0.00438 -0.00305 -0.00874 -0.01179 2.64675 R13 2.52513 0.00061 -0.00741 0.00932 0.00194 2.52707 R14 2.03586 0.00898 0.02061 0.00127 0.02188 2.05774 R15 2.90905 -0.00101 0.00122 -0.00614 -0.00496 2.90409 R16 2.91625 0.00075 0.00091 0.00197 0.00303 2.91929 R17 2.07088 0.00010 0.00045 -0.00019 0.00026 2.07114 R18 2.06734 0.00021 0.00024 0.00046 0.00070 2.06803 R19 2.91429 0.00045 -0.00109 -0.00024 -0.00142 2.91287 R20 2.06795 0.00007 0.00011 0.00013 0.00024 2.06819 R21 2.07022 0.00026 0.00021 0.00065 0.00086 2.07108 R22 2.78969 -0.00161 -0.00314 -0.00010 -0.00316 2.78653 R23 2.07471 0.00088 0.00194 0.00079 0.00273 2.07744 R24 2.07703 0.00073 0.00149 0.00082 0.00231 2.07934 R25 2.84465 0.00466 0.00439 0.01167 0.01607 2.86072 R26 2.78104 -0.00410 -0.00559 -0.00629 -0.01200 2.76904 R27 2.09137 0.00196 0.00332 0.00302 0.00634 2.09771 A1 1.91336 0.00034 -0.00384 0.00792 0.00405 1.91741 A2 1.90962 0.00069 -0.00401 0.01135 0.00730 1.91693 A3 1.96648 0.00155 0.00471 0.00444 0.00914 1.97562 A4 1.88422 -0.00049 0.00237 -0.00625 -0.00395 1.88027 A5 1.89410 -0.00107 0.00036 -0.00938 -0.00901 1.88510 A6 1.89420 -0.00112 0.00045 -0.00886 -0.00843 1.88577 A7 2.07153 -0.00034 -0.00018 -0.00159 -0.00182 2.06972 A8 2.10441 0.00085 -0.00173 0.00853 0.00682 2.11122 A9 2.10725 -0.00052 0.00191 -0.00694 -0.00501 2.10223 A10 2.08737 -0.00119 -0.00590 0.00133 -0.00467 2.08270 A11 2.09651 0.00327 0.00703 0.01348 0.02053 2.11704 A12 2.09930 -0.00208 -0.00112 -0.01480 -0.01590 2.08340 A13 2.13708 0.00300 0.01008 0.00276 0.01285 2.14994 A14 2.11121 -0.00123 -0.00022 -0.00631 -0.00654 2.10467 A15 2.03489 -0.00177 -0.00986 0.00353 -0.00635 2.02854 A16 2.16127 0.00291 0.00953 0.00274 0.01228 2.17355 A17 2.10335 -0.00264 -0.00264 -0.01328 -0.01594 2.08741 A18 2.01856 -0.00027 -0.00689 0.01057 0.00366 2.02222 A19 1.81044 -0.00052 -0.00040 -0.00330 -0.00407 1.80638 A20 1.91494 0.00002 -0.00038 0.00206 0.00172 1.91666 A21 1.96645 0.00078 0.00205 0.00547 0.00762 1.97407 A22 1.93182 0.00042 0.00155 -0.01035 -0.00877 1.92305 A23 1.95617 -0.00015 -0.00174 0.01239 0.01082 1.96699 A24 1.88396 -0.00051 -0.00099 -0.00636 -0.00739 1.87657 A25 1.79924 -0.00095 -0.00116 -0.01210 -0.01378 1.78545 A26 1.96444 0.00132 0.00359 0.01389 0.01761 1.98205 A27 1.92454 0.00116 0.00272 0.01344 0.01586 1.94040 A28 1.94694 -0.00013 -0.00203 0.01099 0.00928 1.95622 A29 1.94082 -0.00098 -0.00239 -0.02501 -0.02721 1.91360 A30 1.88786 -0.00041 -0.00063 -0.00175 -0.00277 1.88509 A31 1.85113 -0.00037 -0.00341 0.00218 -0.00178 1.84935 A32 1.93583 0.00031 0.00189 0.01026 0.01217 1.94800 A33 1.93372 0.00124 0.00350 0.00044 0.00368 1.93740 A34 1.89792 0.00128 0.00339 0.02130 0.02472 1.92264 A35 1.97111 -0.00179 -0.00358 -0.02750 -0.03089 1.94022 A36 1.87475 -0.00064 -0.00164 -0.00569 -0.00726 1.86749 A37 2.04252 0.00004 0.00145 -0.00187 -0.00048 2.04204 A38 2.13565 -0.00035 -0.00334 0.00257 -0.00076 2.13489 A39 2.10473 0.00030 0.00189 -0.00091 0.00098 2.10571 A40 1.97729 0.00170 0.00472 -0.00070 0.00374 1.98102 A41 1.80106 0.00035 -0.00230 -0.00664 -0.00986 1.79120 A42 1.87354 -0.00008 0.00019 0.01312 0.01340 1.88695 A43 2.00466 -0.00336 -0.00684 -0.02681 -0.03332 1.97134 A44 1.89523 -0.00078 -0.00206 -0.00858 -0.01049 1.88474 A45 1.90631 0.00247 0.00693 0.03387 0.04083 1.94714 A46 2.06658 -0.00443 -0.01497 -0.00336 -0.01825 2.04833 A47 2.02234 -0.00040 -0.00232 -0.01087 -0.01369 2.00865 A48 2.02493 -0.00109 -0.00524 -0.01411 -0.01954 2.00539 A49 1.92026 0.00052 0.00437 -0.01564 -0.01247 1.90779 D1 -3.01880 -0.00052 0.00003 -0.04475 -0.04475 -3.06356 D2 0.97251 0.00027 0.00153 0.00630 0.00779 0.98031 D3 -0.95560 -0.00050 -0.00187 -0.04093 -0.04277 -0.99837 D4 3.03572 0.00029 -0.00038 0.01013 0.00978 3.04549 D5 1.15314 -0.00043 -0.00094 -0.04133 -0.04226 1.11089 D6 -1.13873 0.00036 0.00056 0.00972 0.01029 -1.12844 D7 0.00338 -0.00011 -0.00043 -0.00432 -0.00477 -0.00139 D8 -3.13732 -0.00032 -0.00090 -0.01482 -0.01589 3.12998 D9 -3.13788 0.00000 -0.00002 0.00002 0.00005 -3.13782 D10 0.00461 -0.00021 -0.00048 -0.01049 -0.01106 -0.00645 D11 -0.00153 -0.00005 -0.00009 -0.00295 -0.00303 -0.00457 D12 -3.14157 0.00013 0.00055 0.00453 0.00513 -3.13644 D13 3.13973 -0.00016 -0.00050 -0.00729 -0.00783 3.13190 D14 -0.00031 0.00002 0.00014 0.00019 0.00033 0.00002 D15 -0.00262 0.00029 0.00100 0.01244 0.01339 0.01077 D16 -3.11884 0.00042 0.00125 0.02218 0.02340 -3.09544 D17 3.13808 0.00050 0.00148 0.02297 0.02431 -3.12080 D18 0.02186 0.00063 0.00173 0.03271 0.03431 0.05617 D19 -0.00109 0.00001 -0.00001 0.00129 0.00135 0.00026 D20 3.13901 -0.00016 -0.00063 -0.00589 -0.00649 3.13253 D21 -0.00004 -0.00035 -0.00110 -0.01478 -0.01598 -0.01602 D22 3.11665 -0.00049 -0.00143 -0.02429 -0.02583 3.09082 D23 -3.13744 -0.00050 -0.00120 -0.02349 -0.02468 3.12106 D24 -0.02075 -0.00064 -0.00153 -0.03300 -0.03454 -0.05528 D25 0.00190 0.00020 0.00064 0.00792 0.00856 0.01046 D26 3.13949 0.00034 0.00074 0.01619 0.01693 -3.12677 D27 0.58464 0.00055 0.00298 0.01512 0.01785 0.60249 D28 2.68474 0.00047 0.00169 0.02793 0.02940 2.71414 D29 -1.48868 0.00166 0.00511 0.04459 0.04980 -1.43888 D30 -1.47981 0.00032 0.00157 0.02794 0.02940 -1.45041 D31 0.62029 0.00025 0.00028 0.04076 0.04095 0.66124 D32 2.73006 0.00144 0.00370 0.05741 0.06135 2.79140 D33 2.70395 0.00045 0.00174 0.03098 0.03254 2.73649 D34 -1.47914 0.00038 0.00045 0.04379 0.04410 -1.43505 D35 0.63062 0.00157 0.00387 0.06045 0.06449 0.69512 D36 -0.31249 -0.00042 -0.00078 0.02610 0.02530 -0.28720 D37 1.74532 0.00106 0.00230 0.05821 0.06055 1.80587 D38 -2.45745 0.00128 0.00368 0.05802 0.06183 -2.39561 D39 1.74025 -0.00048 -0.00071 0.02178 0.02099 1.76124 D40 -2.48512 0.00100 0.00237 0.05390 0.05624 -2.42888 D41 -0.40470 0.00121 0.00375 0.05371 0.05753 -0.34718 D42 -2.43867 -0.00095 -0.00207 0.01489 0.01276 -2.42591 D43 -0.38086 0.00053 0.00101 0.04700 0.04802 -0.33284 D44 1.69956 0.00075 0.00239 0.04682 0.04930 1.74886 D45 -2.82184 0.00150 0.00389 -0.01757 -0.01360 -2.83544 D46 -0.64332 -0.00142 -0.00333 -0.05568 -0.05897 -0.70229 D47 1.36921 0.00149 0.00349 -0.01531 -0.01191 1.35730 D48 1.34930 0.00058 0.00134 -0.03242 -0.03094 1.31836 D49 -2.75537 -0.00234 -0.00588 -0.07053 -0.07631 -2.83168 D50 -0.74284 0.00056 0.00094 -0.03016 -0.02925 -0.77209 D51 -0.75988 0.00187 0.00528 -0.02044 -0.01504 -0.77492 D52 1.41864 -0.00105 -0.00194 -0.05855 -0.06041 1.35823 D53 -2.85202 0.00186 0.00488 -0.01818 -0.01335 -2.86537 D54 -2.43675 0.00081 0.00351 -0.01576 -0.01216 -2.44892 D55 -0.09665 -0.00066 -0.00202 -0.06333 -0.06513 -0.16178 D56 1.76357 -0.00003 0.00136 -0.04014 -0.03887 1.72471 D57 -2.17950 -0.00149 -0.00417 -0.08771 -0.09183 -2.27134 D58 -0.31562 0.00103 0.00334 -0.03019 -0.02671 -0.34233 D59 2.02449 -0.00044 -0.00219 -0.07776 -0.07968 1.94481 D60 1.53910 -0.00074 -0.00248 -0.05525 -0.05789 1.48121 D61 -0.52473 -0.00001 0.00198 -0.02613 -0.02386 -0.54858 D62 -2.66437 -0.00030 -0.00068 -0.04505 -0.04590 -2.71027 D63 -1.57623 -0.00060 -0.00220 -0.04516 -0.04750 -1.62373 D64 2.64313 0.00013 0.00225 -0.01604 -0.01347 2.62966 D65 0.50348 -0.00016 -0.00041 -0.03496 -0.03551 0.46797 D66 2.80326 0.00020 -0.00007 0.02779 0.02771 2.83097 D67 0.46446 0.00132 0.00399 0.07381 0.07763 0.54208 D68 -1.31934 0.00059 0.00002 0.00629 0.00681 -1.31252 D69 2.62504 0.00171 0.00408 0.05231 0.05674 2.68178 D70 0.81434 -0.00089 -0.00203 0.00217 0.00009 0.81442 D71 -1.52447 0.00022 0.00203 0.04820 0.05001 -1.47446 Item Value Threshold Converged? Maximum Force 0.008977 0.002500 NO RMS Force 0.001873 0.001667 NO Maximum Displacement 0.178492 0.010000 NO RMS Displacement 0.041369 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.702209 0.000000 3 C 3.501224 1.394092 0.000000 4 C 5.405239 1.395642 2.398585 0.000000 5 C 4.180081 2.716696 2.385962 2.285586 0.000000 6 C 3.640755 5.831226 4.500675 6.427774 4.750497 7 C 3.685500 4.582577 3.371217 5.046722 3.422036 8 C 2.468003 5.576072 4.182042 6.371463 4.915339 9 C 3.137773 2.409578 1.397718 2.746543 1.400598 10 C 2.457624 3.817333 2.551042 4.258165 2.532788 11 N 5.215489 2.404763 2.797026 1.338184 1.337267 12 N 1.450262 4.291563 2.918716 5.063255 3.734003 13 H 1.094910 4.009339 3.016494 4.648929 3.707717 14 H 1.095241 5.306086 4.137901 6.172428 5.179641 15 H 1.107889 5.500400 4.336215 6.003790 4.479480 16 H 5.326206 1.085451 2.163055 2.159038 3.801485 17 H 3.250623 2.166306 1.085177 3.395304 3.375633 18 H 6.411235 2.162148 3.392689 1.087425 3.255803 19 H 4.467722 3.805101 3.380165 3.254715 1.088907 20 H 3.971612 6.529451 5.224922 6.962775 5.037748 21 H 4.562072 6.469799 5.175769 7.139797 5.611052 22 H 4.534730 4.997966 3.966418 5.191732 3.401552 23 H 4.147646 4.205439 3.078184 4.838403 3.675192 24 H 3.049329 5.817942 4.459085 6.790715 5.623233 25 H 2.534373 6.420282 5.037643 7.154507 5.567589 26 H 2.664953 4.526070 3.399413 4.700149 2.627507 6 7 8 9 10 6 C 0.000000 7 C 1.536781 0.000000 8 C 1.544820 2.420000 0.000000 9 C 3.777576 2.555174 3.718122 0.000000 10 C 2.397264 1.541427 2.397998 1.513826 0.000000 11 N 5.997554 4.599208 6.121744 2.423545 3.789812 12 N 2.411126 2.347497 1.474569 2.483684 1.465313 13 H 4.426197 4.122488 3.402350 2.812681 2.693045 14 H 4.142938 4.426806 2.709681 4.048619 3.391426 15 H 3.808717 4.015732 2.814683 3.679220 2.812940 16 H 6.566001 5.397028 6.198114 3.402122 4.709168 17 H 4.279572 3.428273 3.724337 2.149189 2.760233 18 H 7.498011 6.094498 7.446158 3.833553 5.344377 19 H 4.742679 3.520879 5.087539 2.157322 2.734065 20 H 1.095999 2.169082 2.180821 4.280335 2.821543 21 H 1.094357 2.208910 2.211089 4.616843 3.366449 22 H 2.214543 1.094439 3.384835 2.964580 2.200513 23 H 2.186251 1.095966 2.855884 2.694992 2.170904 24 H 2.201365 3.052518 1.099332 4.314397 3.206760 25 H 2.194497 3.289893 1.100342 4.473307 3.091077 26 H 2.756400 2.161529 2.880913 2.135832 1.110059 11 12 13 14 15 11 N 0.000000 12 N 4.868524 0.000000 13 H 4.551572 2.093075 0.000000 14 H 6.142518 2.092979 1.768848 0.000000 15 H 5.594439 2.143904 1.782209 1.782910 0.000000 16 H 3.376118 4.963734 4.617481 5.758015 6.223278 17 H 3.882109 2.602021 2.950695 3.636554 4.246088 18 H 2.063830 6.129996 5.589997 7.139522 7.007928 19 H 2.060214 4.066950 4.132928 5.539874 4.508274 20 H 6.345834 3.006961 4.793725 4.550087 3.825864 21 H 6.794605 3.289181 5.368398 4.911581 4.801897 22 H 4.538431 3.317025 4.891732 5.373503 4.703318 23 H 4.648629 2.731457 4.481727 4.757378 4.706133 24 H 6.732254 2.121368 3.925878 2.949766 3.606474 25 H 6.815996 2.134673 3.608009 2.624232 2.512588 26 H 3.955552 2.138919 2.912469 3.705834 2.568846 16 17 18 19 20 16 H 0.000000 17 H 2.516298 0.000000 18 H 2.499076 4.310551 0.000000 19 H 4.889435 4.286968 4.118255 0.000000 20 H 7.353061 5.137760 8.034292 4.792909 0.000000 21 H 7.114468 4.841948 8.182681 5.648614 1.766623 22 H 5.891626 4.246876 6.185380 3.252828 2.437173 23 H 4.876171 2.997582 5.834274 4.031349 3.065401 24 H 6.273261 3.763698 7.831258 5.939742 3.018720 25 H 7.063737 4.615059 8.231429 5.605764 2.344416 26 H 5.498215 3.754908 5.754858 2.400876 2.738261 21 22 23 24 25 21 H 0.000000 22 H 2.743039 0.000000 23 H 2.461168 1.772163 0.000000 24 H 2.395834 4.080190 3.125840 0.000000 25 H 2.831744 4.116483 3.890197 1.768216 0.000000 26 H 3.819615 2.426790 3.059212 3.878292 3.238365 26 26 H 0.000000 Framework group C1[X(C10H14N2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501618 1.928627 0.890711 2 6 0 2.590357 0.725547 -1.088963 3 6 0 1.213901 0.623506 -0.892878 4 6 0 3.441318 0.043329 -0.218182 5 6 0 1.677578 -0.783997 0.977083 6 6 0 -2.861667 -1.209353 -0.357666 7 6 0 -1.356105 -1.508761 -0.430689 8 6 0 -2.922205 0.334241 -0.346587 9 6 0 0.728396 -0.154903 0.161627 10 6 0 -0.752189 -0.360184 0.401209 11 7 0 3.000813 -0.702261 0.802009 12 7 0 -1.561972 0.790924 -0.006645 13 1 0 -0.461396 2.244196 1.021797 14 1 0 -2.054018 2.770868 0.460552 15 1 0 -1.924181 1.716935 1.892731 16 1 0 2.996349 1.325513 -1.897303 17 1 0 0.512605 1.143984 -1.537002 18 1 0 4.520389 0.104054 -0.338227 19 1 0 1.346502 -1.385039 1.822574 20 1 0 -3.275536 -1.610709 0.574450 21 1 0 -3.427456 -1.648262 -1.185228 22 1 0 -1.085665 -2.491625 -0.032397 23 1 0 -0.990054 -1.448675 -1.461969 24 1 0 -3.222777 0.734702 -1.325269 25 1 0 -3.657612 0.694852 0.388183 26 1 0 -0.895621 -0.599747 1.475577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0480600 0.5807445 0.5326530 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.9988936175 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -498.984197914 A.U. after 12 cycles Convg = 0.7656D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001676061 RMS 0.000400431 Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 3.47D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00366 0.00523 0.00546 0.00825 0.01455 Eigenvalues --- 0.01679 0.01907 0.01926 0.01996 0.02001 Eigenvalues --- 0.02011 0.02100 0.02207 0.02472 0.03153 Eigenvalues --- 0.04550 0.04776 0.05026 0.05212 0.05630 Eigenvalues --- 0.05917 0.06313 0.06649 0.06746 0.06883 Eigenvalues --- 0.06897 0.07329 0.08436 0.09320 0.10968 Eigenvalues --- 0.13390 0.15636 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16076 0.16228 0.16653 0.19090 Eigenvalues --- 0.20680 0.22016 0.22970 0.23454 0.25008 Eigenvalues --- 0.26410 0.27335 0.27809 0.32074 0.32556 Eigenvalues --- 0.33113 0.33923 0.34122 0.34241 0.34251 Eigenvalues --- 0.34282 0.34354 0.34429 0.34434 0.34564 Eigenvalues --- 0.34601 0.34665 0.40272 0.41177 0.42258 Eigenvalues --- 0.43784 0.43857 0.44080 0.44203 0.44813 Eigenvalues --- 0.53004 0.536871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.00352 0.03512 -0.03864 Cosine: 0.968 > 0.500 Length: 0.944 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.03199427 RMS(Int)= 0.00045369 Iteration 2 RMS(Cart)= 0.00064951 RMS(Int)= 0.00006642 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00006642 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74060 0.00056 -0.00221 0.00213 -0.00007 2.74052 R2 2.06908 -0.00005 0.00018 -0.00006 0.00012 2.06920 R3 2.06971 0.00020 0.00014 0.00071 0.00086 2.07056 R4 2.09361 0.00017 0.00079 0.00068 0.00147 2.09508 R5 2.63445 -0.00072 -0.00112 -0.00051 -0.00164 2.63281 R6 2.63738 0.00033 -0.00036 -0.00009 -0.00045 2.63693 R7 2.05120 0.00069 0.00399 0.00002 0.00401 2.05521 R8 2.64130 0.00033 -0.00145 0.00219 0.00073 2.64203 R9 2.05069 0.00070 0.00396 0.00005 0.00401 2.05469 R10 2.52880 0.00032 -0.00136 0.00195 0.00060 2.52940 R11 2.05494 0.00109 0.00409 0.00123 0.00532 2.06026 R12 2.64675 0.00020 -0.00064 -0.00017 -0.00081 2.64593 R13 2.52707 0.00018 -0.00146 0.00169 0.00024 2.52731 R14 2.05774 0.00134 0.00415 0.00189 0.00604 2.06378 R15 2.90409 -0.00039 0.00022 -0.00170 -0.00145 2.90264 R16 2.91929 0.00008 0.00019 0.00120 0.00136 2.92065 R17 2.07114 0.00004 0.00009 0.00006 0.00015 2.07129 R18 2.06803 -0.00001 0.00005 -0.00001 0.00004 2.06807 R19 2.91287 0.00014 -0.00022 0.00067 0.00050 2.91338 R20 2.06819 -0.00007 0.00002 -0.00019 -0.00017 2.06802 R21 2.07108 0.00004 0.00004 0.00016 0.00020 2.07128 R22 2.78653 0.00097 -0.00063 0.00280 0.00213 2.78866 R23 2.07744 -0.00039 0.00039 -0.00116 -0.00077 2.07667 R24 2.07934 0.00065 0.00030 0.00187 0.00217 2.08152 R25 2.86072 0.00168 0.00093 0.00586 0.00679 2.86751 R26 2.76904 0.00103 -0.00115 0.00183 0.00068 2.76972 R27 2.09771 -0.00019 0.00068 -0.00047 0.00020 2.09791 A1 1.91741 0.00015 -0.00074 0.00241 0.00167 1.91908 A2 1.91693 0.00029 -0.00077 0.00314 0.00237 1.91929 A3 1.97562 -0.00031 0.00096 -0.00224 -0.00128 1.97435 A4 1.88027 -0.00009 0.00046 -0.00055 -0.00010 1.88017 A5 1.88510 0.00009 0.00004 -0.00035 -0.00030 1.88479 A6 1.88577 -0.00013 0.00006 -0.00248 -0.00241 1.88335 A7 2.06972 0.00030 -0.00004 0.00101 0.00095 2.07067 A8 2.11122 -0.00005 -0.00032 0.00103 0.00071 2.11193 A9 2.10223 -0.00025 0.00036 -0.00201 -0.00165 2.10058 A10 2.08270 -0.00056 -0.00118 -0.00203 -0.00323 2.07948 A11 2.11704 0.00079 0.00146 0.00525 0.00672 2.12376 A12 2.08340 -0.00024 -0.00028 -0.00324 -0.00351 2.07989 A13 2.14994 0.00063 0.00204 0.00220 0.00425 2.15418 A14 2.10467 -0.00014 -0.00007 -0.00087 -0.00094 2.10373 A15 2.02854 -0.00049 -0.00197 -0.00130 -0.00328 2.02526 A16 2.17355 0.00052 0.00193 0.00198 0.00391 2.17746 A17 2.08741 -0.00009 -0.00058 -0.00129 -0.00187 2.08555 A18 2.02222 -0.00043 -0.00135 -0.00069 -0.00205 2.02017 A19 1.80638 0.00062 -0.00009 0.00667 0.00629 1.81266 A20 1.91666 -0.00024 -0.00007 -0.00323 -0.00320 1.91346 A21 1.97407 -0.00010 0.00043 0.00142 0.00190 1.97597 A22 1.92305 -0.00017 0.00028 -0.00383 -0.00350 1.91955 A23 1.96699 -0.00015 -0.00031 0.00223 0.00202 1.96901 A24 1.87657 0.00003 -0.00022 -0.00328 -0.00355 1.87302 A25 1.78545 0.00035 -0.00028 0.00294 0.00250 1.78796 A26 1.98205 -0.00013 0.00077 0.00299 0.00380 1.98585 A27 1.94040 -0.00003 0.00059 -0.00202 -0.00144 1.93896 A28 1.95622 0.00018 -0.00037 0.00568 0.00537 1.96159 A29 1.91360 -0.00051 -0.00057 -0.00983 -0.01038 1.90323 A30 1.88509 0.00012 -0.00013 -0.00020 -0.00038 1.88472 A31 1.84935 -0.00048 -0.00068 -0.00029 -0.00136 1.84799 A32 1.94800 0.00048 0.00042 0.00457 0.00511 1.95310 A33 1.93740 -0.00000 0.00071 -0.00123 -0.00047 1.93693 A34 1.92264 -0.00056 0.00076 -0.00655 -0.00565 1.91699 A35 1.94022 0.00075 -0.00082 0.00510 0.00440 1.94463 A36 1.86749 -0.00016 -0.00035 -0.00153 -0.00193 1.86556 A37 2.04204 0.00026 0.00028 0.00075 0.00102 2.04306 A38 2.13489 -0.00026 -0.00066 -0.00062 -0.00129 2.13360 A39 2.10571 0.00000 0.00038 -0.00028 0.00010 2.10580 A40 1.98102 0.00012 0.00095 0.00075 0.00172 1.98274 A41 1.79120 -0.00030 -0.00049 -0.00229 -0.00296 1.78824 A42 1.88695 0.00006 0.00008 0.00253 0.00266 1.88961 A43 1.97134 0.00065 -0.00147 0.00429 0.00294 1.97428 A44 1.88474 -0.00024 -0.00044 -0.00306 -0.00352 1.88122 A45 1.94714 -0.00031 0.00151 -0.00215 -0.00063 1.94651 A46 2.04833 -0.00115 -0.00302 -0.00388 -0.00689 2.04144 A47 2.00865 -0.00078 -0.00051 -0.00772 -0.00814 2.00051 A48 2.00539 0.00053 -0.00111 0.00264 0.00163 2.00702 A49 1.90779 0.00014 0.00082 -0.00396 -0.00348 1.90432 D1 -3.06356 -0.00013 -0.00015 -0.01941 -0.01962 -3.08318 D2 0.98031 -0.00010 0.00033 -0.00874 -0.00836 0.97195 D3 -0.99837 0.00003 -0.00052 -0.01672 -0.01729 -1.01566 D4 3.04549 0.00006 -0.00004 -0.00605 -0.00603 3.03946 D5 1.11089 -0.00014 -0.00033 -0.01917 -0.01956 1.09133 D6 -1.12844 -0.00011 0.00015 -0.00850 -0.00829 -1.13673 D7 -0.00139 0.00006 -0.00010 0.00321 0.00310 0.00171 D8 3.12998 0.00005 -0.00023 0.00166 0.00140 3.13138 D9 -3.13782 -0.00002 -0.00000 -0.00080 -0.00080 -3.13863 D10 -0.00645 -0.00004 -0.00013 -0.00235 -0.00250 -0.00895 D11 -0.00457 -0.00008 -0.00003 -0.00414 -0.00417 -0.00874 D12 -3.13644 -0.00018 0.00013 -0.00855 -0.00842 3.13832 D13 3.13190 0.00000 -0.00013 -0.00015 -0.00029 3.13160 D14 0.00002 -0.00010 0.00003 -0.00456 -0.00454 -0.00452 D15 0.01077 -0.00006 0.00024 -0.00249 -0.00225 0.00852 D16 -3.09544 0.00001 0.00033 0.00258 0.00290 -3.09254 D17 -3.12080 -0.00005 0.00038 -0.00102 -0.00066 -3.12146 D18 0.05617 0.00001 0.00046 0.00405 0.00449 0.06066 D19 0.00026 0.00010 0.00000 0.00414 0.00414 0.00440 D20 3.13253 0.00019 -0.00015 0.00837 0.00822 3.14075 D21 -0.01602 0.00007 -0.00027 0.00265 0.00237 -0.01365 D22 3.09082 -0.00000 -0.00037 -0.00234 -0.00273 3.08809 D23 3.12106 0.00007 -0.00032 0.00217 0.00184 3.12291 D24 -0.05528 0.00001 -0.00042 -0.00282 -0.00325 -0.05854 D25 0.01046 -0.00009 0.00016 -0.00342 -0.00326 0.00720 D26 -3.12677 -0.00010 0.00021 -0.00295 -0.00276 -3.12953 D27 0.60249 -0.00033 0.00065 -0.02595 -0.02538 0.57711 D28 2.71414 0.00005 0.00044 -0.01567 -0.01528 2.69886 D29 -1.43888 0.00008 0.00119 -0.01527 -0.01409 -1.45297 D30 -1.45041 -0.00035 0.00041 -0.02358 -0.02319 -1.47360 D31 0.66124 0.00002 0.00020 -0.01330 -0.01308 0.64816 D32 2.79140 0.00006 0.00095 -0.01290 -0.01190 2.77950 D33 2.73649 -0.00015 0.00046 -0.01807 -0.01768 2.71881 D34 -1.43505 0.00022 0.00024 -0.00779 -0.00757 -1.44262 D35 0.69512 0.00026 0.00099 -0.00738 -0.00639 0.68873 D36 -0.28720 0.00057 -0.00007 0.04362 0.04354 -0.24365 D37 1.80587 -0.00014 0.00067 0.03805 0.03869 1.84456 D38 -2.39561 -0.00003 0.00095 0.03832 0.03932 -2.35630 D39 1.76124 0.00054 -0.00007 0.04169 0.04158 1.80282 D40 -2.42888 -0.00017 0.00067 0.03612 0.03672 -2.39216 D41 -0.34718 -0.00006 0.00094 0.03640 0.03736 -0.30982 D42 -2.42591 0.00037 -0.00036 0.03634 0.03597 -2.38994 D43 -0.33284 -0.00034 0.00037 0.03077 0.03111 -0.30173 D44 1.74886 -0.00023 0.00065 0.03104 0.03175 1.78060 D45 -2.83544 -0.00024 0.00072 -0.00441 -0.00363 -2.83907 D46 -0.70229 0.00042 -0.00087 -0.00029 -0.00108 -0.70337 D47 1.35730 -0.00006 0.00065 -0.00278 -0.00211 1.35519 D48 1.31836 -0.00040 0.00016 -0.01269 -0.01252 1.30584 D49 -2.83168 0.00026 -0.00143 -0.00857 -0.00997 -2.84164 D50 -0.77209 -0.00021 0.00008 -0.01106 -0.01100 -0.78308 D51 -0.77492 -0.00032 0.00099 -0.00950 -0.00850 -0.78342 D52 1.35823 0.00034 -0.00060 -0.00538 -0.00595 1.35228 D53 -2.86537 -0.00013 0.00092 -0.00786 -0.00698 -2.87235 D54 -2.44892 -0.00062 0.00065 -0.03946 -0.03881 -2.48773 D55 -0.16178 -0.00041 -0.00063 -0.04614 -0.04671 -0.20849 D56 1.72471 -0.00059 0.00013 -0.04115 -0.04101 1.68370 D57 -2.27134 -0.00039 -0.00115 -0.04783 -0.04891 -2.32024 D58 -0.34233 -0.00050 0.00057 -0.03827 -0.03774 -0.38007 D59 1.94481 -0.00030 -0.00071 -0.04495 -0.04565 1.89917 D60 1.48121 -0.00029 -0.00069 -0.04201 -0.04276 1.43845 D61 -0.54858 -0.00043 0.00031 -0.04255 -0.04217 -0.59075 D62 -2.71027 -0.00030 -0.00030 -0.04047 -0.04078 -2.75105 D63 -1.62373 -0.00022 -0.00060 -0.03679 -0.03745 -1.66118 D64 2.62966 -0.00037 0.00040 -0.03732 -0.03685 2.59280 D65 0.46797 -0.00024 -0.00021 -0.03524 -0.03546 0.43251 D66 2.83097 -0.00055 0.00008 0.01668 0.01675 2.84771 D67 0.54208 -0.00005 0.00106 0.02887 0.02991 0.57200 D68 -1.31252 -0.00025 0.00003 0.01841 0.01848 -1.29404 D69 2.68178 0.00025 0.00101 0.03060 0.03165 2.71343 D70 0.81442 -0.00032 -0.00040 0.01593 0.01555 0.82997 D71 -1.47446 0.00018 0.00058 0.02813 0.02871 -1.44574 Item Value Threshold Converged? Maximum Force 0.001676 0.002500 YES RMS Force 0.000400 0.001667 YES Maximum Displacement 0.133248 0.010000 NO RMS Displacement 0.032025 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.713749 0.000000 3 C 3.521582 1.393223 0.000000 4 C 5.397768 1.395405 2.398311 0.000000 5 C 4.156229 2.713767 2.386668 2.281161 0.000000 6 C 3.650096 5.827156 4.495219 6.430341 4.765268 7 C 3.687089 4.569980 3.354309 5.047739 3.445023 8 C 2.462515 5.600637 4.207523 6.386265 4.917298 9 C 3.134358 2.406882 1.398102 2.742970 1.400168 10 C 2.459171 3.818088 2.553655 4.257987 2.535648 11 N 5.196178 2.407585 2.802523 1.338502 1.337393 12 N 1.450223 4.305773 2.937129 5.068589 3.730446 13 H 1.094973 4.019878 3.037740 4.635972 3.674509 14 H 1.095694 5.321421 4.160820 6.167415 5.157897 15 H 1.108667 5.510541 4.356195 5.993188 4.452205 16 H 5.351636 1.087572 2.164465 2.159586 3.800587 17 H 3.290337 2.171292 1.087297 3.399320 3.376753 18 H 6.407807 2.163709 3.394496 1.090242 3.254122 19 H 4.430255 3.805426 3.383060 3.253933 1.092105 20 H 4.008360 6.532365 5.229782 6.968194 5.054472 21 H 4.560827 6.454754 5.156984 7.139591 5.631132 22 H 4.543884 4.974151 3.940522 5.186392 3.431576 23 H 4.132670 4.179826 3.041551 4.837170 3.701245 24 H 3.021558 5.870635 4.507745 6.835549 5.650016 25 H 2.537651 6.439625 5.061230 7.151297 5.538629 26 H 2.672278 4.527910 3.405941 4.695758 2.619768 6 7 8 9 10 6 C 0.000000 7 C 1.536011 0.000000 8 C 1.545540 2.425947 0.000000 9 C 3.783709 2.559829 3.729237 0.000000 10 C 2.399287 1.541693 2.396249 1.517419 0.000000 11 N 6.012315 4.619603 6.131015 2.425757 3.794416 12 N 2.411359 2.345201 1.475694 2.489414 1.465675 13 H 4.432195 4.120437 3.400456 2.803972 2.692916 14 H 4.152857 4.428312 2.711739 4.047169 3.393901 15 H 3.826297 4.025256 2.798065 3.676504 2.817680 16 H 6.560334 5.379508 6.232239 3.402408 4.712968 17 H 4.260102 3.392084 3.754384 2.149119 2.758778 18 H 7.502389 6.096864 7.464801 3.832816 5.346943 19 H 4.762795 3.556594 5.077304 2.158425 2.735373 20 H 1.096080 2.166122 2.178962 4.293374 2.834140 21 H 1.094378 2.209573 2.213168 4.619596 3.365671 22 H 2.216428 1.094349 3.388332 2.967384 2.204491 23 H 2.184618 1.096073 2.868752 2.692633 2.163586 24 H 2.205350 3.079595 1.098926 4.346763 3.218471 25 H 2.195658 3.282820 1.101492 4.466983 3.073184 26 H 2.759653 2.163841 2.864083 2.136393 1.110167 11 12 13 14 15 11 N 0.000000 12 N 4.870598 0.000000 13 H 4.523001 2.094277 0.000000 14 H 6.124936 2.094979 1.769199 0.000000 15 H 5.569702 2.143600 1.782695 1.782343 0.000000 16 H 3.379389 4.985799 4.644279 5.789191 6.247435 17 H 3.889669 2.626265 2.996463 3.681761 4.283696 18 H 2.064321 6.138867 5.581685 7.138487 7.000841 19 H 2.061617 4.055046 4.086622 5.504527 4.462939 20 H 6.360575 3.024691 4.826134 4.587950 3.874622 21 H 6.814155 3.280066 5.363458 4.908180 4.812903 22 H 4.560617 3.318652 4.896377 5.381611 4.723868 23 H 4.674094 2.718010 4.461329 4.741308 4.700939 24 H 6.770507 2.117980 3.911217 2.915759 3.564773 25 H 6.795510 2.139659 3.609631 2.654256 2.488283 26 H 3.949912 2.138876 2.920177 3.713230 2.579454 16 17 18 19 20 16 H 0.000000 17 H 2.524526 0.000000 18 H 2.498922 4.317098 0.000000 19 H 4.891788 4.288960 4.119865 0.000000 20 H 7.355919 5.133729 8.040923 4.812480 0.000000 21 H 7.092455 4.800171 8.183872 5.681133 1.764400 22 H 5.859396 4.201853 6.180106 3.308428 2.433512 23 H 4.840208 2.928461 5.834453 4.074370 3.061109 24 H 6.335876 3.813803 7.881320 5.953237 3.011250 25 H 7.101170 4.658214 8.232418 5.553637 2.336133 26 H 5.505404 3.762546 5.753425 2.383767 2.755067 21 22 23 24 25 21 H 0.000000 22 H 2.749302 0.000000 23 H 2.459194 1.771934 0.000000 24 H 2.399344 4.104324 3.169144 0.000000 25 H 2.845555 4.102772 3.896132 1.767552 0.000000 26 H 3.824124 2.437876 3.056339 3.870472 3.195015 26 26 H 0.000000 Framework group C1[X(C10H14N2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492365 1.950138 -0.845069 2 6 0 -2.594869 0.669248 1.122992 3 6 0 -1.218147 0.573033 0.932077 4 6 0 -3.442163 0.035417 0.213318 5 6 0 -1.678065 -0.732137 -1.012452 6 6 0 2.863850 -1.215963 0.345744 7 6 0 1.358271 -1.511963 0.416085 8 6 0 2.936608 0.327553 0.314827 9 6 0 -0.731178 -0.150294 -0.160786 10 6 0 0.753349 -0.352932 -0.400943 11 7 0 -3.002762 -0.656412 -0.844929 12 7 0 1.566222 0.790668 0.022872 13 1 0 0.449697 2.263219 -0.962503 14 1 0 2.043632 2.786133 -0.400367 15 1 0 1.910186 1.765138 -1.855190 16 1 0 -3.006610 1.226520 1.961283 17 1 0 -0.513229 1.055167 1.605021 18 1 0 -4.524324 0.088108 0.334884 19 1 0 -1.341822 -1.291197 -1.888285 20 1 0 3.277476 -1.629083 -0.581422 21 1 0 3.428262 -1.650856 1.176388 22 1 0 1.082160 -2.492485 0.016161 23 1 0 0.992173 -1.451789 1.447456 24 1 0 3.273339 0.741427 1.275535 25 1 0 3.649644 0.673476 -0.450158 26 1 0 0.895074 -0.576172 -1.479159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0502197 0.5777801 0.5329689 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.6061290820 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -498.984427586 A.U. after 15 cycles Convg = 0.7472D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000760797 RMS 0.000229779 Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 2.05D-01 DXMaxT set to 6.15D-01 Eigenvalues --- 0.00182 0.00488 0.00549 0.00778 0.01468 Eigenvalues --- 0.01714 0.01908 0.01926 0.01996 0.02004 Eigenvalues --- 0.02012 0.02111 0.02225 0.02472 0.03144 Eigenvalues --- 0.04689 0.04962 0.05016 0.05189 0.05680 Eigenvalues --- 0.05921 0.06303 0.06733 0.06772 0.06900 Eigenvalues --- 0.06942 0.07316 0.08436 0.09294 0.10810 Eigenvalues --- 0.13360 0.15916 0.16000 0.16000 0.16000 Eigenvalues --- 0.16058 0.16202 0.16302 0.16533 0.19132 Eigenvalues --- 0.20729 0.22024 0.23379 0.24739 0.25209 Eigenvalues --- 0.26443 0.27310 0.27897 0.32361 0.33091 Eigenvalues --- 0.33919 0.34065 0.34156 0.34231 0.34277 Eigenvalues --- 0.34333 0.34399 0.34430 0.34528 0.34563 Eigenvalues --- 0.34645 0.35282 0.40283 0.41702 0.43358 Eigenvalues --- 0.43857 0.44027 0.44104 0.44422 0.48192 Eigenvalues --- 0.53096 0.552171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.71649 -0.64256 -0.09618 0.02226 Cosine: 0.706 > 0.500 Length: 1.451 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.05676350 RMS(Int)= 0.00156331 Iteration 2 RMS(Cart)= 0.00214257 RMS(Int)= 0.00030535 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00030534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030534 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74052 0.00055 0.00024 0.00064 0.00088 2.74140 R2 2.06920 -0.00013 0.00014 -0.00045 -0.00030 2.06890 R3 2.07056 -0.00001 0.00072 0.00000 0.00072 2.07128 R4 2.09508 -0.00025 0.00122 -0.00057 0.00065 2.09572 R5 2.63281 -0.00013 -0.00037 -0.00136 -0.00173 2.63108 R6 2.63693 0.00039 -0.00091 0.00110 0.00019 2.63712 R7 2.05521 -0.00076 0.00181 0.00031 0.00212 2.05733 R8 2.64203 0.00040 0.00155 0.00014 0.00169 2.64372 R9 2.05469 -0.00069 0.00183 0.00051 0.00234 2.05703 R10 2.52940 0.00036 0.00144 -0.00002 0.00142 2.53083 R11 2.06026 -0.00076 0.00301 0.00028 0.00329 2.06355 R12 2.64593 -0.00003 -0.00111 -0.00064 -0.00174 2.64419 R13 2.52731 0.00057 0.00116 0.00059 0.00175 2.52905 R14 2.06378 -0.00075 0.00360 0.00033 0.00393 2.06771 R15 2.90264 -0.00017 -0.00155 0.00030 -0.00094 2.90170 R16 2.92065 0.00009 0.00109 0.00165 0.00268 2.92332 R17 2.07129 0.00005 0.00008 0.00033 0.00041 2.07170 R18 2.06807 -0.00007 0.00005 -0.00030 -0.00025 2.06782 R19 2.91338 -0.00014 0.00038 -0.00113 -0.00052 2.91286 R20 2.06802 -0.00014 -0.00012 -0.00065 -0.00077 2.06725 R21 2.07128 0.00009 0.00018 0.00046 0.00065 2.07193 R22 2.78866 0.00025 0.00165 -0.00011 0.00119 2.78985 R23 2.07667 -0.00027 -0.00057 -0.00086 -0.00143 2.07524 R24 2.08152 0.00021 0.00156 0.00107 0.00262 2.08414 R25 2.86751 -0.00074 0.00555 -0.00346 0.00209 2.86960 R26 2.76972 0.00047 0.00024 -0.00012 -0.00002 2.76970 R27 2.09791 -0.00016 0.00024 -0.00013 0.00010 2.09802 A1 1.91908 0.00004 0.00193 -0.00006 0.00187 1.92095 A2 1.91929 -0.00020 0.00269 -0.00351 -0.00082 1.91847 A3 1.97435 -0.00020 -0.00077 -0.00090 -0.00168 1.97267 A4 1.88017 0.00010 -0.00064 0.00162 0.00098 1.88115 A5 1.88479 0.00016 -0.00093 0.00255 0.00162 1.88641 A6 1.88335 0.00012 -0.00240 0.00053 -0.00188 1.88147 A7 2.07067 0.00002 0.00057 -0.00012 0.00045 2.07111 A8 2.11193 0.00009 0.00121 0.00062 0.00183 2.11377 A9 2.10058 -0.00011 -0.00177 -0.00051 -0.00228 2.09831 A10 2.07948 0.00007 -0.00199 -0.00062 -0.00260 2.07687 A11 2.12376 -0.00017 0.00553 -0.00052 0.00500 2.12876 A12 2.07989 0.00009 -0.00356 0.00111 -0.00245 2.07744 A13 2.15418 -0.00027 0.00284 -0.00015 0.00269 2.15687 A14 2.10373 0.00002 -0.00113 -0.00023 -0.00136 2.10237 A15 2.02526 0.00025 -0.00170 0.00036 -0.00133 2.02393 A16 2.17746 -0.00055 0.00262 -0.00226 0.00035 2.17781 A17 2.08555 0.00029 -0.00222 0.00166 -0.00055 2.08500 A18 2.02017 0.00026 -0.00041 0.00062 0.00021 2.02038 A19 1.81266 0.00003 0.00425 0.00290 0.00604 1.81870 A20 1.91346 0.00011 -0.00213 0.00277 0.00098 1.91444 A21 1.97597 -0.00013 0.00169 -0.00345 -0.00148 1.97450 A22 1.91955 0.00001 -0.00333 0.00088 -0.00226 1.91729 A23 1.96901 -0.00001 0.00245 -0.00170 0.00117 1.97018 A24 1.87302 -0.00001 -0.00298 -0.00109 -0.00426 1.86876 A25 1.78796 0.00015 0.00091 0.00220 0.00246 1.79042 A26 1.98585 -0.00019 0.00361 -0.00273 0.00112 1.98696 A27 1.93896 -0.00003 -0.00017 -0.00010 -0.00024 1.93872 A28 1.96159 -0.00002 0.00477 -0.00065 0.00439 1.96599 A29 1.90323 0.00003 -0.00917 0.00080 -0.00830 1.89493 A30 1.88472 0.00007 -0.00040 0.00063 0.00014 1.88486 A31 1.84799 -0.00001 -0.00072 -0.00109 -0.00367 1.84432 A32 1.95310 0.00027 0.00434 0.00635 0.01125 1.96435 A33 1.93693 -0.00023 -0.00046 -0.00449 -0.00452 1.93241 A34 1.91699 -0.00032 -0.00261 -0.00242 -0.00443 1.91256 A35 1.94463 0.00023 0.00128 0.00010 0.00191 1.94654 A36 1.86556 0.00006 -0.00173 0.00157 -0.00041 1.86515 A37 2.04306 0.00030 0.00053 0.00213 0.00266 2.04572 A38 2.13360 -0.00046 -0.00060 -0.00344 -0.00404 2.12956 A39 2.10580 0.00016 -0.00007 0.00149 0.00141 2.10721 A40 1.98274 0.00004 0.00097 -0.00012 0.00121 1.98395 A41 1.78824 -0.00008 -0.00259 -0.00625 -0.00975 1.77849 A42 1.88961 0.00002 0.00288 0.00401 0.00701 1.89661 A43 1.97428 -0.00003 0.00042 -0.00309 -0.00226 1.97202 A44 1.88122 0.00007 -0.00307 0.00310 -0.00016 1.88106 A45 1.94651 -0.00002 0.00178 0.00237 0.00427 1.95078 A46 2.04144 0.00042 -0.00458 0.00100 -0.00358 2.03786 A47 2.00051 -0.00029 -0.00658 -0.00360 -0.00958 1.99093 A48 2.00702 0.00044 0.00032 0.00390 0.00468 2.01169 A49 1.90432 -0.00015 -0.00391 -0.00463 -0.01002 1.89430 D1 -3.08318 -0.00002 -0.01737 -0.00534 -0.02311 -3.10629 D2 0.97195 0.00005 -0.00558 0.00109 -0.00409 0.96786 D3 -1.01566 0.00000 -0.01534 -0.00552 -0.02126 -1.03692 D4 3.03946 0.00007 -0.00355 0.00091 -0.00224 3.03722 D5 1.09133 -0.00012 -0.01703 -0.00795 -0.02538 1.06594 D6 -1.13673 -0.00005 -0.00525 -0.00153 -0.00637 -1.14310 D7 0.00171 0.00001 0.00191 -0.00051 0.00140 0.00311 D8 3.13138 -0.00002 -0.00007 -0.00275 -0.00284 3.12854 D9 -3.13863 0.00003 -0.00057 0.00214 0.00156 -3.13707 D10 -0.00895 0.00000 -0.00255 -0.00011 -0.00268 -0.01163 D11 -0.00874 0.00001 -0.00321 0.00054 -0.00268 -0.01142 D12 3.13832 0.00003 -0.00572 0.00395 -0.00178 3.13654 D13 3.13160 -0.00002 -0.00073 -0.00209 -0.00283 3.12877 D14 -0.00452 0.00001 -0.00324 0.00132 -0.00193 -0.00645 D15 0.00852 0.00000 -0.00074 0.00171 0.00098 0.00949 D16 -3.09254 -0.00004 0.00366 -0.00341 0.00027 -3.09227 D17 -3.12146 0.00003 0.00115 0.00390 0.00504 -3.11643 D18 0.06066 -0.00002 0.00556 -0.00121 0.00433 0.06499 D19 0.00440 -0.00002 0.00307 -0.00178 0.00129 0.00569 D20 3.14075 -0.00005 0.00548 -0.00504 0.00043 3.14117 D21 -0.01365 -0.00001 0.00064 -0.00316 -0.00251 -0.01617 D22 3.08809 0.00002 -0.00370 0.00175 -0.00195 3.08614 D23 3.12291 0.00004 -0.00037 0.00116 0.00080 3.12371 D24 -0.05854 0.00007 -0.00471 0.00607 0.00136 -0.05717 D25 0.00720 0.00002 -0.00178 0.00315 0.00137 0.00857 D26 -3.12953 -0.00003 -0.00081 -0.00103 -0.00183 -3.13136 D27 0.57711 0.00006 -0.01721 -0.02190 -0.03937 0.53774 D28 2.69886 0.00003 -0.00896 -0.02270 -0.03181 2.66705 D29 -1.45297 -0.00004 -0.00699 -0.02396 -0.03099 -1.48396 D30 -1.47360 -0.00002 -0.01462 -0.02574 -0.04042 -1.51402 D31 0.64816 -0.00005 -0.00638 -0.02654 -0.03286 0.61529 D32 2.77950 -0.00013 -0.00441 -0.02780 -0.03204 2.74746 D33 2.71881 0.00000 -0.01046 -0.02402 -0.03473 2.68408 D34 -1.44262 -0.00003 -0.00222 -0.02482 -0.02717 -1.46979 D35 0.68873 -0.00010 -0.00025 -0.02608 -0.02635 0.66238 D36 -0.24365 0.00010 0.03316 0.04585 0.07897 -0.16468 D37 1.84456 -0.00014 0.03193 0.04576 0.07755 1.92211 D38 -2.35630 -0.00004 0.03232 0.04894 0.08144 -2.27485 D39 1.80282 0.00025 0.03142 0.05103 0.08230 1.88511 D40 -2.39216 0.00001 0.03020 0.05094 0.08087 -2.31129 D41 -0.30982 0.00011 0.03059 0.05412 0.08476 -0.22506 D42 -2.38994 0.00024 0.02695 0.04912 0.07610 -2.31384 D43 -0.30173 0.00000 0.02573 0.04903 0.07467 -0.22705 D44 1.78060 0.00010 0.02612 0.05221 0.07857 1.85917 D45 -2.83907 -0.00004 -0.00405 -0.00109 -0.00498 -2.84406 D46 -0.70337 -0.00010 -0.00475 -0.00902 -0.01344 -0.71681 D47 1.35519 -0.00016 -0.00279 -0.00769 -0.01044 1.34475 D48 1.30584 0.00012 -0.01141 0.00116 -0.01022 1.29562 D49 -2.84164 0.00005 -0.01211 -0.00677 -0.01867 -2.86031 D50 -0.78308 -0.00001 -0.01015 -0.00544 -0.01567 -0.79875 D51 -0.78342 0.00002 -0.00780 0.00025 -0.00759 -0.79101 D52 1.35228 -0.00005 -0.00851 -0.00768 -0.01604 1.33624 D53 -2.87235 -0.00011 -0.00654 -0.00635 -0.01304 -2.88539 D54 -2.48773 -0.00034 -0.02911 -0.05206 -0.08121 -2.56894 D55 -0.20849 -0.00011 -0.03805 -0.05386 -0.09157 -0.30006 D56 1.68370 -0.00049 -0.03241 -0.05769 -0.09007 1.59363 D57 -2.32024 -0.00025 -0.04136 -0.05948 -0.10043 -2.42067 D58 -0.38007 -0.00050 -0.02940 -0.05815 -0.08791 -0.46798 D59 1.89917 -0.00027 -0.03835 -0.05994 -0.09827 1.80090 D60 1.43845 -0.00023 -0.03464 -0.03608 -0.07099 1.36746 D61 -0.59075 -0.00013 -0.03220 -0.02577 -0.05769 -0.64844 D62 -2.75105 -0.00013 -0.03253 -0.02898 -0.06152 -2.81257 D63 -1.66118 -0.00028 -0.03009 -0.04138 -0.07174 -1.73293 D64 2.59280 -0.00018 -0.02766 -0.03107 -0.05844 2.53436 D65 0.43251 -0.00018 -0.02799 -0.03428 -0.06227 0.37023 D66 2.84771 -0.00008 0.01405 0.03332 0.04727 2.89498 D67 0.57200 0.00008 0.02672 0.03921 0.06560 0.63760 D68 -1.29404 -0.00010 0.01374 0.02746 0.04128 -1.25276 D69 2.71343 0.00006 0.02641 0.03335 0.05961 2.77304 D70 0.82997 -0.00005 0.01138 0.03104 0.04261 0.87259 D71 -1.44574 0.00011 0.02404 0.03693 0.06095 -1.38479 Item Value Threshold Converged? Maximum Force 0.000761 0.002500 YES RMS Force 0.000230 0.001667 YES Maximum Displacement 0.241236 0.010000 NO RMS Displacement 0.056831 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.697841 0.000000 3 C 3.522758 1.392310 0.000000 4 C 5.357458 1.395506 2.397930 0.000000 5 C 4.104921 2.713904 2.388580 2.280079 0.000000 6 C 3.669975 5.814201 4.477582 6.432891 4.786872 7 C 3.688701 4.544592 3.318551 5.049554 3.482016 8 C 2.455837 5.626921 4.235825 6.397960 4.907989 9 C 3.114336 2.405024 1.398995 2.739904 1.399246 10 C 2.463211 3.815935 2.552561 4.256121 2.536850 11 N 5.143080 2.410073 2.806171 1.339255 1.338317 12 N 1.450688 4.311597 2.949563 5.063378 3.715675 13 H 1.094813 3.991851 3.031557 4.580421 3.612175 14 H 1.096075 5.312685 4.168328 6.132557 5.111681 15 H 1.109009 5.488010 4.353635 5.941691 4.388354 16 H 5.349177 1.088694 2.165675 2.159224 3.801724 17 H 3.319499 2.174469 1.088535 3.401872 3.378181 18 H 6.366097 2.164420 3.395083 1.091982 3.254874 19 H 4.368371 3.807696 3.386348 3.255610 1.094182 20 H 4.087382 6.535560 5.232476 6.982604 5.087878 21 H 4.554294 6.418060 5.111929 7.133262 5.658715 22 H 4.558627 4.935936 3.893144 5.184957 3.484027 23 H 4.104090 4.138619 2.981407 4.838433 3.745927 24 H 2.970184 5.955477 4.588442 6.905586 5.687458 25 H 2.548695 6.443665 5.073692 7.117339 5.460447 26 H 2.697747 4.531824 3.413801 4.693179 2.609921 6 7 8 9 10 6 C 0.000000 7 C 1.535513 0.000000 8 C 1.546956 2.432399 0.000000 9 C 3.787321 2.561539 3.735658 0.000000 10 C 2.401057 1.541419 2.388182 1.518527 0.000000 11 N 6.032345 4.650392 6.130168 2.425974 3.796455 12 N 2.409655 2.335775 1.476325 2.488482 1.465664 13 H 4.445200 4.114687 3.397406 2.777013 2.698063 14 H 4.163885 4.421951 2.711476 4.032187 3.396534 15 H 3.869576 4.047440 2.776891 3.652228 2.824217 16 H 6.541636 5.343507 6.271274 3.402913 4.713015 17 H 4.220866 3.325429 3.794730 2.149420 2.753723 18 H 7.507181 6.101124 7.479442 3.831509 5.346867 19 H 4.797551 3.618372 5.051016 2.158972 2.737014 20 H 1.096296 2.166561 2.178717 4.314300 2.858866 21 H 1.094245 2.207995 2.215151 4.613564 3.359690 22 H 2.216442 1.093941 3.387703 2.967661 2.207037 23 H 2.184264 1.096416 2.891891 2.689471 2.157454 24 H 2.214039 3.127599 1.098171 4.397912 3.240252 25 H 2.194673 3.259150 1.102881 4.429740 3.023607 26 H 2.761230 2.168893 2.827690 2.137280 1.110222 11 12 13 14 15 11 N 0.000000 12 N 4.859558 0.000000 13 H 4.455040 2.095894 0.000000 14 H 6.076273 2.095088 1.770013 0.000000 15 H 5.501650 2.143116 1.783893 1.781705 0.000000 16 H 3.381445 4.999871 4.630494 5.795631 6.238685 17 H 3.894455 2.649334 3.023046 3.719824 4.309065 18 H 2.065550 6.134962 5.524267 7.101481 6.946289 19 H 2.064248 4.032284 4.018757 5.446066 4.382954 20 H 6.390305 3.059969 4.899400 4.658139 3.986333 21 H 6.838632 3.255544 5.347006 4.886042 4.840200 22 H 4.601614 3.314752 4.904517 5.387107 4.764760 23 H 4.713936 2.693083 4.418927 4.703066 4.695202 24 H 6.822998 2.114769 3.880466 2.844938 3.489521 25 H 6.728510 2.142630 3.614404 2.712480 2.456289 26 H 3.943604 2.141928 2.957267 3.734051 2.607169 16 17 18 19 20 16 H 0.000000 17 H 2.531192 0.000000 18 H 2.497054 4.320933 0.000000 19 H 4.895047 4.290699 4.123454 0.000000 20 H 7.354226 5.120539 8.056460 4.857848 0.000000 21 H 7.040984 4.717614 8.180157 5.734244 1.761698 22 H 5.805209 4.122266 6.180970 3.405679 2.426671 23 H 4.780777 2.816613 5.838862 4.147133 3.057541 24 H 6.436213 3.905715 7.956849 5.967789 2.996727 25 H 7.132616 4.709625 8.200815 5.439397 2.321021 26 H 5.514014 3.771847 5.752527 2.363882 2.785731 21 22 23 24 25 21 H 0.000000 22 H 2.758114 0.000000 23 H 2.450295 1.771975 0.000000 24 H 2.404522 4.144573 3.252442 0.000000 25 H 2.872971 4.062257 3.901188 1.767791 0.000000 26 H 3.826985 2.452925 3.057105 3.852281 3.095330 26 26 H 0.000000 Framework group C1[X(C10H14N2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450854 1.991404 -0.750753 2 6 0 -2.593444 0.572481 1.172790 3 6 0 -1.216892 0.481259 0.984880 4 6 0 -3.438668 0.022723 0.208011 5 6 0 -1.673353 -0.652351 -1.067409 6 6 0 2.872505 -1.217531 0.321797 7 6 0 1.367664 -1.514435 0.393228 8 6 0 2.951967 0.325757 0.250953 9 6 0 -0.729686 -0.153074 -0.162917 10 6 0 0.756666 -0.346713 -0.406198 11 7 0 -2.999724 -0.581580 -0.903632 12 7 0 1.564117 0.787781 0.051095 13 1 0 0.401620 2.294590 -0.826912 14 1 0 2.002260 2.810450 -0.274838 15 1 0 1.848701 1.867017 -1.778442 16 1 0 -3.010005 1.062379 2.051273 17 1 0 -0.508905 0.901653 1.696871 18 1 0 -4.522821 0.073542 0.328232 19 1 0 -1.332975 -1.140353 -1.985685 20 1 0 3.292191 -1.654273 -0.591978 21 1 0 3.433307 -1.634256 1.163945 22 1 0 1.090165 -2.492324 -0.011042 23 1 0 1.003359 -1.459050 1.425866 24 1 0 3.358785 0.769105 1.169606 25 1 0 3.607908 0.645121 -0.576146 26 1 0 0.899971 -0.544130 -1.489288 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0551762 0.5760370 0.5352522 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.7161744241 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -498.984653199 A.U. after 12 cycles Convg = 0.8395D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002187527 RMS 0.000409035 Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 4.04D-01 DXMaxT set to 8.70D-01 Eigenvalues --- 0.00070 0.00544 0.00572 0.00785 0.01469 Eigenvalues --- 0.01735 0.01909 0.01928 0.01996 0.02007 Eigenvalues --- 0.02018 0.02113 0.02224 0.02521 0.03186 Eigenvalues --- 0.04738 0.04933 0.05001 0.05239 0.05699 Eigenvalues --- 0.05887 0.06363 0.06786 0.06834 0.06906 Eigenvalues --- 0.06994 0.07313 0.08437 0.09327 0.10701 Eigenvalues --- 0.13197 0.15976 0.16000 0.16000 0.16014 Eigenvalues --- 0.16043 0.16191 0.16216 0.16560 0.19138 Eigenvalues --- 0.20692 0.22024 0.23640 0.24847 0.25127 Eigenvalues --- 0.26467 0.27577 0.28028 0.32218 0.33228 Eigenvalues --- 0.33921 0.33978 0.34142 0.34265 0.34309 Eigenvalues --- 0.34398 0.34414 0.34458 0.34517 0.34561 Eigenvalues --- 0.34647 0.35568 0.40276 0.41709 0.43573 Eigenvalues --- 0.43858 0.44053 0.44132 0.44301 0.50989 Eigenvalues --- 0.53608 0.547111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.432 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.06189585 RMS(Int)= 0.00198153 Iteration 2 RMS(Cart)= 0.00267259 RMS(Int)= 0.00030737 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00030736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030736 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74140 0.00037 0.00000 0.00128 0.00128 2.74269 R2 2.06890 -0.00017 0.00000 -0.00075 -0.00075 2.06814 R3 2.07128 -0.00015 0.00000 0.00021 0.00021 2.07149 R4 2.09572 -0.00047 0.00000 -0.00065 -0.00065 2.09507 R5 2.63108 0.00029 0.00000 -0.00097 -0.00097 2.63011 R6 2.63712 0.00048 0.00000 0.00128 0.00128 2.63840 R7 2.05733 -0.00151 0.00000 -0.00092 -0.00092 2.05641 R8 2.64372 0.00018 0.00000 0.00155 0.00155 2.64527 R9 2.05703 -0.00152 0.00000 -0.00084 -0.00084 2.05619 R10 2.53083 -0.00057 0.00000 -0.00077 -0.00077 2.53005 R11 2.06355 -0.00191 0.00000 -0.00090 -0.00090 2.06264 R12 2.64419 0.00014 0.00000 -0.00110 -0.00110 2.64309 R13 2.52905 0.00022 0.00000 0.00136 0.00136 2.53041 R14 2.06771 -0.00219 0.00000 -0.00112 -0.00112 2.06658 R15 2.90170 0.00040 0.00000 0.00263 0.00281 2.90451 R16 2.92332 0.00032 0.00000 0.00402 0.00385 2.92717 R17 2.07170 -0.00020 0.00000 -0.00055 -0.00055 2.07115 R18 2.06782 0.00000 0.00000 -0.00008 -0.00008 2.06774 R19 2.91286 0.00002 0.00000 0.00077 0.00104 2.91390 R20 2.06725 0.00010 0.00000 -0.00003 -0.00003 2.06722 R21 2.07193 -0.00022 0.00000 -0.00052 -0.00052 2.07141 R22 2.78985 -0.00070 0.00000 -0.00314 -0.00341 2.78644 R23 2.07524 -0.00015 0.00000 -0.00165 -0.00165 2.07360 R24 2.08414 0.00008 0.00000 0.00292 0.00292 2.08706 R25 2.86960 -0.00161 0.00000 -0.00224 -0.00224 2.86736 R26 2.76970 0.00056 0.00000 0.00144 0.00142 2.77113 R27 2.09802 -0.00016 0.00000 -0.00029 -0.00029 2.09773 A1 1.92095 -0.00012 0.00000 0.00041 0.00041 1.92136 A2 1.91847 -0.00037 0.00000 -0.00339 -0.00339 1.91508 A3 1.97267 -0.00002 0.00000 -0.00077 -0.00077 1.97189 A4 1.88115 0.00020 0.00000 0.00207 0.00207 1.88323 A5 1.88641 0.00014 0.00000 0.00260 0.00260 1.88901 A6 1.88147 0.00019 0.00000 -0.00071 -0.00072 1.88076 A7 2.07111 -0.00014 0.00000 -0.00012 -0.00012 2.07099 A8 2.11377 0.00004 0.00000 0.00130 0.00130 2.11506 A9 2.09831 0.00010 0.00000 -0.00117 -0.00117 2.09713 A10 2.07687 0.00048 0.00000 -0.00022 -0.00022 2.07666 A11 2.12876 -0.00088 0.00000 -0.00064 -0.00064 2.12812 A12 2.07744 0.00040 0.00000 0.00082 0.00082 2.07825 A13 2.15687 -0.00070 0.00000 0.00001 0.00001 2.15688 A14 2.10237 0.00018 0.00000 -0.00034 -0.00034 2.10202 A15 2.02393 0.00051 0.00000 0.00035 0.00035 2.02428 A16 2.17781 -0.00061 0.00000 -0.00089 -0.00089 2.17692 A17 2.08500 0.00036 0.00000 0.00094 0.00093 2.08593 A18 2.02038 0.00025 0.00000 -0.00005 -0.00005 2.02033 A19 1.81870 -0.00032 0.00000 0.00662 0.00522 1.82392 A20 1.91444 0.00025 0.00000 0.00358 0.00399 1.91843 A21 1.97450 -0.00012 0.00000 -0.00544 -0.00502 1.96947 A22 1.91729 0.00001 0.00000 -0.00151 -0.00119 1.91610 A23 1.97018 0.00017 0.00000 -0.00028 0.00022 1.97040 A24 1.86876 0.00001 0.00000 -0.00266 -0.00290 1.86586 A25 1.79042 -0.00005 0.00000 0.00667 0.00592 1.79634 A26 1.98696 -0.00016 0.00000 -0.00268 -0.00234 1.98462 A27 1.93872 -0.00008 0.00000 -0.00147 -0.00141 1.93731 A28 1.96599 0.00001 0.00000 0.00234 0.00263 1.96861 A29 1.89493 0.00028 0.00000 -0.00436 -0.00419 1.89074 A30 1.88486 0.00002 0.00000 -0.00047 -0.00060 1.88426 A31 1.84432 0.00048 0.00000 -0.00151 -0.00342 1.84090 A32 1.96435 -0.00004 0.00000 0.01034 0.01090 1.97526 A33 1.93241 -0.00034 0.00000 -0.00599 -0.00552 1.92688 A34 1.91256 -0.00018 0.00000 -0.00296 -0.00232 1.91024 A35 1.94654 -0.00013 0.00000 -0.00068 -0.00014 1.94640 A36 1.86515 0.00020 0.00000 0.00083 0.00056 1.86571 A37 2.04572 -0.00023 0.00000 0.00072 0.00072 2.04644 A38 2.12956 -0.00013 0.00000 -0.00369 -0.00369 2.12587 A39 2.10721 0.00036 0.00000 0.00311 0.00311 2.11032 A40 1.98395 -0.00003 0.00000 0.00219 0.00253 1.98649 A41 1.77849 0.00013 0.00000 -0.00607 -0.00678 1.77171 A42 1.89661 -0.00019 0.00000 0.00185 0.00191 1.89852 A43 1.97202 -0.00004 0.00000 -0.00088 -0.00048 1.97154 A44 1.88106 0.00025 0.00000 0.00216 0.00200 1.88306 A45 1.95078 -0.00014 0.00000 0.00057 0.00060 1.95138 A46 2.03786 0.00120 0.00000 0.00053 0.00053 2.03839 A47 1.99093 -0.00003 0.00000 -0.00802 -0.00738 1.98355 A48 2.01169 0.00038 0.00000 0.00685 0.00733 2.01903 A49 1.89430 -0.00022 0.00000 -0.01048 -0.01173 1.88257 D1 -3.10629 0.00010 0.00000 -0.00730 -0.00766 -3.11395 D2 0.96786 0.00010 0.00000 0.00884 0.00921 0.97706 D3 -1.03692 0.00005 0.00000 -0.00658 -0.00695 -1.04387 D4 3.03722 0.00005 0.00000 0.00956 0.00992 3.04714 D5 1.06594 0.00001 0.00000 -0.01040 -0.01076 1.05519 D6 -1.14310 0.00001 0.00000 0.00574 0.00611 -1.13699 D7 0.00311 -0.00003 0.00000 -0.00090 -0.00090 0.00221 D8 3.12854 -0.00002 0.00000 -0.00356 -0.00355 3.12499 D9 -3.13707 -0.00001 0.00000 -0.00031 -0.00031 -3.13738 D10 -0.01163 0.00001 0.00000 -0.00297 -0.00297 -0.01460 D11 -0.01142 0.00007 0.00000 0.00098 0.00098 -0.01044 D12 3.13654 0.00005 0.00000 -0.00090 -0.00090 3.13564 D13 3.12877 0.00004 0.00000 0.00040 0.00040 3.12917 D14 -0.00645 0.00002 0.00000 -0.00148 -0.00148 -0.00794 D15 0.00949 -0.00001 0.00000 -0.00022 -0.00022 0.00928 D16 -3.09227 -0.00009 0.00000 -0.00438 -0.00437 -3.09664 D17 -3.11643 -0.00002 0.00000 0.00237 0.00237 -3.11405 D18 0.06499 -0.00009 0.00000 -0.00179 -0.00178 0.06321 D19 0.00569 -0.00004 0.00000 0.00017 0.00017 0.00586 D20 3.14117 -0.00003 0.00000 0.00197 0.00197 -3.14004 D21 -0.01617 0.00005 0.00000 0.00147 0.00147 -0.01470 D22 3.08614 0.00011 0.00000 0.00542 0.00543 3.09156 D23 3.12371 -0.00001 0.00000 -0.00140 -0.00140 3.12231 D24 -0.05717 0.00006 0.00000 0.00255 0.00255 -0.05462 D25 0.00857 -0.00002 0.00000 -0.00144 -0.00144 0.00713 D26 -3.13136 0.00004 0.00000 0.00133 0.00134 -3.13002 D27 0.53774 0.00000 0.00000 -0.06247 -0.06259 0.47515 D28 2.66705 -0.00010 0.00000 -0.05666 -0.05674 2.61031 D29 -1.48396 -0.00026 0.00000 -0.06036 -0.06030 -1.54426 D30 -1.51402 0.00004 0.00000 -0.06595 -0.06593 -1.57996 D31 0.61529 -0.00007 0.00000 -0.06014 -0.06008 0.55521 D32 2.74746 -0.00023 0.00000 -0.06385 -0.06365 2.68382 D33 2.68408 -0.00007 0.00000 -0.06151 -0.06173 2.62235 D34 -1.46979 -0.00017 0.00000 -0.05570 -0.05588 -1.52567 D35 0.66238 -0.00033 0.00000 -0.05940 -0.05944 0.60294 D36 -0.16468 -0.00006 0.00000 0.09755 0.09749 -0.06719 D37 1.92211 0.00000 0.00000 0.09875 0.09857 2.02067 D38 -2.27485 -0.00000 0.00000 0.10259 0.10275 -2.17211 D39 1.88511 0.00006 0.00000 0.10456 0.10439 1.98951 D40 -2.31129 0.00012 0.00000 0.10577 0.10547 -2.20582 D41 -0.22506 0.00012 0.00000 0.10961 0.10965 -0.11541 D42 -2.31384 0.00020 0.00000 0.09997 0.10005 -2.21379 D43 -0.22705 0.00026 0.00000 0.10118 0.10112 -0.12593 D44 1.85917 0.00026 0.00000 0.10502 0.10530 1.96448 D45 -2.84406 -0.00002 0.00000 0.00914 0.00932 -2.83474 D46 -0.71681 0.00000 0.00000 0.00528 0.00566 -0.71115 D47 1.34475 -0.00018 0.00000 0.00370 0.00379 1.34854 D48 1.29562 0.00020 0.00000 0.00686 0.00692 1.30254 D49 -2.86031 0.00022 0.00000 0.00300 0.00326 -2.85705 D50 -0.79875 0.00004 0.00000 0.00142 0.00138 -0.79737 D51 -0.79101 -0.00001 0.00000 0.00890 0.00884 -0.78217 D52 1.33624 0.00000 0.00000 0.00505 0.00519 1.34142 D53 -2.88539 -0.00018 0.00000 0.00346 0.00331 -2.88208 D54 -2.56894 -0.00014 0.00000 -0.09216 -0.09220 -2.66114 D55 -0.30006 0.00016 0.00000 -0.09839 -0.09814 -0.39819 D56 1.59363 -0.00028 0.00000 -0.10200 -0.10193 1.49170 D57 -2.42067 0.00002 0.00000 -0.10823 -0.10787 -2.52854 D58 -0.46798 -0.00033 0.00000 -0.10073 -0.10107 -0.56905 D59 1.80090 -0.00003 0.00000 -0.10696 -0.10700 1.69390 D60 1.36746 0.00003 0.00000 -0.06643 -0.06663 1.30083 D61 -0.64844 -0.00009 0.00000 -0.05951 -0.05931 -0.70775 D62 -2.81257 -0.00006 0.00000 -0.06121 -0.06121 -2.87378 D63 -1.73293 -0.00004 0.00000 -0.07068 -0.07088 -1.80380 D64 2.53436 -0.00016 0.00000 -0.06375 -0.06355 2.47081 D65 0.37023 -0.00013 0.00000 -0.06545 -0.06545 0.30478 D66 2.89498 -0.00001 0.00000 0.04373 0.04359 2.93857 D67 0.63760 -0.00009 0.00000 0.05842 0.05809 0.69568 D68 -1.25276 0.00001 0.00000 0.04205 0.04210 -1.21066 D69 2.77304 -0.00006 0.00000 0.05674 0.05659 2.82964 D70 0.87259 0.00020 0.00000 0.04465 0.04482 0.91740 D71 -1.38479 0.00013 0.00000 0.05934 0.05931 -1.32548 Item Value Threshold Converged? Maximum Force 0.002188 0.002500 YES RMS Force 0.000409 0.001667 YES Maximum Displacement 0.248480 0.010000 NO RMS Displacement 0.061911 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.684919 0.000000 3 C 3.529147 1.391795 0.000000 4 C 5.317268 1.396181 2.397981 0.000000 5 C 4.054281 2.714831 2.389308 2.280715 0.000000 6 C 3.690133 5.799942 4.456557 6.439798 4.814529 7 C 3.693274 4.523724 3.285021 5.057532 3.518945 8 C 2.448995 5.649063 4.260990 6.404243 4.890954 9 C 3.097823 2.405136 1.399817 2.739694 1.398664 10 C 2.470131 3.813276 2.549610 4.255070 2.537541 11 N 5.086672 2.410317 2.806222 1.338846 1.339036 12 N 1.451368 4.319127 2.964771 5.058566 3.699458 13 H 1.094414 3.965308 3.028971 4.527424 3.560416 14 H 1.096185 5.316931 4.189617 6.106356 5.070034 15 H 1.108665 5.458501 4.347519 5.878115 4.313030 16 H 5.348463 1.088206 2.165579 2.158714 3.802120 17 H 3.360570 2.173252 1.088090 3.401369 3.378518 18 H 6.321581 2.164422 3.394481 1.091503 3.255195 19 H 4.305942 3.808006 3.386831 3.255443 1.093588 20 H 4.178317 6.550650 5.242906 7.019742 5.150521 21 H 4.535952 6.362736 5.046707 7.116886 5.682266 22 H 4.570880 4.915107 3.857370 5.203798 3.544330 23 H 4.091797 4.101914 2.927017 4.840588 3.781942 24 H 2.913272 6.039169 4.670888 6.969031 5.712624 25 H 2.565625 6.436460 5.076522 7.069414 5.365567 26 H 2.724505 4.535980 3.419753 4.693216 2.603444 6 7 8 9 10 6 C 0.000000 7 C 1.537002 0.000000 8 C 1.548991 2.440120 0.000000 9 C 3.791836 2.563126 3.735931 0.000000 10 C 2.408337 1.541968 2.377211 1.517340 0.000000 11 N 6.057537 4.683019 6.119847 2.425521 3.796967 12 N 2.406753 2.330354 1.474520 2.487711 1.466417 13 H 4.459613 4.114289 3.392121 2.759641 2.710736 14 H 4.163837 4.415687 2.703536 4.024783 3.400377 15 H 3.921306 4.069422 2.763281 3.621780 2.829019 16 H 6.516562 5.309711 6.304739 3.403179 4.710116 17 H 4.177111 3.262664 3.839553 2.150296 2.750040 18 H 7.514379 6.109933 7.486209 3.830819 5.345405 19 H 4.844333 3.680078 5.017756 2.158535 2.740068 20 H 1.096004 2.170566 2.179421 4.352943 2.904299 21 H 1.094201 2.205763 2.217083 4.596253 3.350760 22 H 2.216132 1.093925 3.381460 2.974975 2.209362 23 H 2.184356 1.096141 2.930283 2.684695 2.154617 24 H 2.222878 3.183380 1.097300 4.442952 3.259396 25 H 2.193603 3.225816 1.104425 4.378888 2.963495 26 H 2.772331 2.170685 2.786251 2.137637 1.110068 11 12 13 14 15 11 N 0.000000 12 N 4.844942 0.000000 13 H 4.391060 2.096474 0.000000 14 H 6.030197 2.093339 1.771118 0.000000 15 H 5.417479 2.142911 1.784970 1.781050 0.000000 16 H 3.380662 5.014070 4.614131 5.815626 6.222701 17 H 3.894033 2.682211 3.053459 3.779378 4.340313 18 H 2.065022 6.129036 5.466064 7.071033 6.876149 19 H 2.064367 4.007742 3.962609 5.388201 4.290542 20 H 6.448374 3.102679 4.991149 4.722784 4.121014 21 H 6.856877 3.218893 5.315202 4.839314 4.869386 22 H 4.656909 3.311184 4.917652 5.387192 4.794778 23 H 4.746177 2.686476 4.389839 4.683878 4.700206 24 H 6.861320 2.110864 3.840111 2.762330 3.413105 25 H 6.642926 2.142133 3.622849 2.769407 2.443097 26 H 3.939560 2.142892 3.005680 3.752194 2.631160 16 17 18 19 20 16 H 0.000000 17 H 2.530817 0.000000 18 H 2.495818 4.319717 0.000000 19 H 4.894804 4.291029 4.123049 0.000000 20 H 7.356522 5.108647 8.093062 4.943487 0.000000 21 H 6.963658 4.610450 8.164224 5.792642 1.759539 22 H 5.766559 4.053119 6.201624 3.506261 2.415493 23 H 4.725818 2.716902 5.842159 4.208374 3.050504 24 H 6.536560 4.012356 8.023244 5.967499 2.974279 25 H 7.151852 4.760097 8.152435 5.308233 2.308063 26 H 5.520067 3.781256 5.752042 2.351834 2.847225 21 22 23 24 25 21 H 0.000000 22 H 2.774316 0.000000 23 H 2.430679 1.771356 0.000000 24 H 2.409847 4.187713 3.362976 0.000000 25 H 2.907967 3.999222 3.910692 1.768702 0.000000 26 H 3.836122 2.457122 3.055627 3.826053 2.980494 26 26 H 0.000000 Framework group C1[X(C10H14N2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408991 2.040642 -0.619902 2 6 0 -2.591934 0.447292 1.224630 3 6 0 -1.215607 0.360734 1.036681 4 6 0 -3.436180 0.010360 0.202054 5 6 0 -1.668244 -0.550188 -1.125293 6 6 0 2.885017 -1.216716 0.290066 7 6 0 1.380287 -1.526607 0.336226 8 6 0 2.960209 0.327186 0.189644 9 6 0 -0.726831 -0.157294 -0.168404 10 6 0 0.759282 -0.333990 -0.418546 11 7 0 -2.995585 -0.480508 -0.963036 12 7 0 1.561679 0.783501 0.089147 13 1 0 0.355793 2.337739 -0.635688 14 1 0 1.973163 2.826810 -0.104857 15 1 0 1.772023 1.994213 -1.666415 16 1 0 -3.010761 0.847712 2.145738 17 1 0 -0.509206 0.699691 1.791695 18 1 0 -4.520074 0.059831 0.320820 19 1 0 -1.327046 -0.943047 -2.087156 20 1 0 3.332110 -1.668758 -0.602678 21 1 0 3.427213 -1.614068 1.153438 22 1 0 1.116186 -2.491783 -0.105768 23 1 0 1.008025 -1.513749 1.367139 24 1 0 3.435074 0.794022 1.061788 25 1 0 3.548856 0.627236 -0.695353 26 1 0 0.906039 -0.485325 -1.508414 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0581395 0.5744779 0.5375234 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.8170060256 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -498.984910536 A.U. after 12 cycles Convg = 0.8041D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001885326 RMS 0.000378808 Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 4.82D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00038 0.00546 0.00611 0.00790 0.01465 Eigenvalues --- 0.01849 0.01909 0.01941 0.01996 0.02005 Eigenvalues --- 0.02044 0.02125 0.02224 0.02537 0.03169 Eigenvalues --- 0.04701 0.04890 0.05004 0.05219 0.05695 Eigenvalues --- 0.05840 0.06424 0.06794 0.06847 0.06932 Eigenvalues --- 0.07035 0.07328 0.08457 0.09536 0.10645 Eigenvalues --- 0.13118 0.15956 0.15997 0.16000 0.16008 Eigenvalues --- 0.16036 0.16146 0.16289 0.16359 0.19135 Eigenvalues --- 0.20692 0.22029 0.23666 0.24462 0.24955 Eigenvalues --- 0.26524 0.27610 0.28147 0.32000 0.33159 Eigenvalues --- 0.33749 0.33927 0.34146 0.34264 0.34304 Eigenvalues --- 0.34391 0.34430 0.34436 0.34537 0.34562 Eigenvalues --- 0.34661 0.35170 0.40277 0.41621 0.43129 Eigenvalues --- 0.43796 0.43860 0.44066 0.44169 0.45881 Eigenvalues --- 0.53006 0.542301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.254 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.07106848 RMS(Int)= 0.00263465 Iteration 2 RMS(Cart)= 0.00346296 RMS(Int)= 0.00040522 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.00040520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040520 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74269 -0.00001 0.00000 0.00093 0.00093 2.74362 R2 2.06814 -0.00005 0.00000 -0.00078 -0.00078 2.06736 R3 2.07149 -0.00019 0.00000 -0.00032 -0.00032 2.07117 R4 2.09507 -0.00034 0.00000 -0.00142 -0.00142 2.09366 R5 2.63011 0.00034 0.00000 -0.00054 -0.00055 2.62957 R6 2.63840 0.00025 0.00000 0.00184 0.00184 2.64024 R7 2.05641 -0.00118 0.00000 -0.00298 -0.00298 2.05344 R8 2.64527 0.00003 0.00000 0.00161 0.00161 2.64688 R9 2.05619 -0.00115 0.00000 -0.00272 -0.00272 2.05347 R10 2.53005 -0.00063 0.00000 -0.00195 -0.00195 2.52810 R11 2.06264 -0.00159 0.00000 -0.00376 -0.00376 2.05888 R12 2.64309 0.00023 0.00000 -0.00035 -0.00035 2.64274 R13 2.53041 -0.00008 0.00000 0.00095 0.00095 2.53136 R14 2.06658 -0.00189 0.00000 -0.00459 -0.00459 2.06199 R15 2.90451 0.00067 0.00000 0.00633 0.00644 2.91095 R16 2.92717 0.00009 0.00000 0.00342 0.00315 2.93032 R17 2.07115 -0.00023 0.00000 -0.00127 -0.00127 2.06988 R18 2.06774 -0.00002 0.00000 -0.00021 -0.00021 2.06753 R19 2.91390 0.00003 0.00000 0.00181 0.00215 2.91605 R20 2.06722 0.00010 0.00000 0.00014 0.00014 2.06736 R21 2.07141 -0.00023 0.00000 -0.00117 -0.00117 2.07024 R22 2.78644 -0.00111 0.00000 -0.00784 -0.00808 2.77836 R23 2.07360 0.00006 0.00000 -0.00141 -0.00141 2.07219 R24 2.08706 -0.00001 0.00000 0.00324 0.00324 2.09030 R25 2.86736 -0.00153 0.00000 -0.00628 -0.00628 2.86108 R26 2.77113 0.00005 0.00000 0.00132 0.00138 2.77251 R27 2.09773 0.00003 0.00000 0.00001 0.00001 2.09774 A1 1.92136 -0.00001 0.00000 0.00069 0.00069 1.92205 A2 1.91508 -0.00026 0.00000 -0.00457 -0.00457 1.91051 A3 1.97189 -0.00007 0.00000 -0.00188 -0.00188 1.97001 A4 1.88323 0.00012 0.00000 0.00270 0.00270 1.88593 A5 1.88901 0.00002 0.00000 0.00227 0.00227 1.89128 A6 1.88076 0.00021 0.00000 0.00108 0.00107 1.88183 A7 2.07099 -0.00018 0.00000 -0.00075 -0.00075 2.07024 A8 2.11506 -0.00005 0.00000 0.00030 0.00030 2.11536 A9 2.09713 0.00023 0.00000 0.00045 0.00045 2.09758 A10 2.07666 0.00053 0.00000 0.00193 0.00193 2.07859 A11 2.12812 -0.00098 0.00000 -0.00607 -0.00607 2.12205 A12 2.07825 0.00045 0.00000 0.00417 0.00417 2.08243 A13 2.15688 -0.00062 0.00000 -0.00201 -0.00202 2.15486 A14 2.10202 0.00016 0.00000 0.00006 0.00006 2.10208 A15 2.02428 0.00046 0.00000 0.00195 0.00195 2.02622 A16 2.17692 -0.00042 0.00000 -0.00202 -0.00202 2.17489 A17 2.08593 0.00024 0.00000 0.00198 0.00197 2.08790 A18 2.02033 0.00018 0.00000 0.00007 0.00006 2.02039 A19 1.82392 -0.00055 0.00000 0.00296 0.00086 1.82478 A20 1.91843 0.00033 0.00000 0.00983 0.01042 1.92884 A21 1.96947 -0.00007 0.00000 -0.01092 -0.01028 1.95920 A22 1.91610 0.00005 0.00000 0.00163 0.00221 1.91831 A23 1.97040 0.00024 0.00000 -0.00269 -0.00209 1.96831 A24 1.86586 0.00002 0.00000 -0.00017 -0.00050 1.86536 A25 1.79634 -0.00012 0.00000 0.01001 0.00878 1.80512 A26 1.98462 -0.00003 0.00000 -0.00471 -0.00414 1.98048 A27 1.93731 -0.00008 0.00000 -0.00245 -0.00236 1.93494 A28 1.96861 -0.00011 0.00000 -0.00243 -0.00207 1.96655 A29 1.89074 0.00039 0.00000 0.00147 0.00185 1.89259 A30 1.88426 -0.00002 0.00000 -0.00138 -0.00160 1.88266 A31 1.84090 0.00070 0.00000 -0.00005 -0.00252 1.83837 A32 1.97526 -0.00028 0.00000 0.00784 0.00852 1.98378 A33 1.92688 -0.00036 0.00000 -0.00723 -0.00661 1.92028 A34 1.91024 -0.00002 0.00000 0.00083 0.00165 1.91189 A35 1.94640 -0.00030 0.00000 -0.00261 -0.00191 1.94448 A36 1.86571 0.00024 0.00000 0.00118 0.00084 1.86655 A37 2.04644 -0.00041 0.00000 -0.00092 -0.00092 2.04552 A38 2.12587 0.00009 0.00000 -0.00339 -0.00340 2.12247 A39 2.11032 0.00032 0.00000 0.00453 0.00452 2.11484 A40 1.98649 -0.00013 0.00000 0.00221 0.00266 1.98915 A41 1.77171 0.00017 0.00000 -0.00250 -0.00328 1.76843 A42 1.89852 -0.00012 0.00000 -0.00007 -0.00010 1.89842 A43 1.97154 -0.00004 0.00000 0.00012 0.00060 1.97214 A44 1.88306 0.00028 0.00000 0.00447 0.00432 1.88738 A45 1.95138 -0.00019 0.00000 -0.00484 -0.00487 1.94652 A46 2.03839 0.00110 0.00000 0.00378 0.00378 2.04217 A47 1.98355 0.00029 0.00000 -0.00721 -0.00646 1.97709 A48 2.01903 -0.00009 0.00000 0.00288 0.00333 2.02236 A49 1.88257 -0.00015 0.00000 -0.01420 -0.01567 1.86690 D1 -3.11395 0.00005 0.00000 -0.00006 -0.00048 -3.11442 D2 0.97706 0.00008 0.00000 0.02405 0.02446 1.00153 D3 -1.04387 0.00003 0.00000 0.00088 0.00046 -1.04341 D4 3.04714 0.00006 0.00000 0.02499 0.02540 3.07254 D5 1.05519 0.00008 0.00000 -0.00219 -0.00260 1.05259 D6 -1.13699 0.00011 0.00000 0.02193 0.02234 -1.11464 D7 0.00221 -0.00001 0.00000 -0.00006 -0.00005 0.00215 D8 3.12499 0.00006 0.00000 0.00208 0.00208 3.12707 D9 -3.13738 -0.00000 0.00000 -0.00039 -0.00039 -3.13777 D10 -0.01460 0.00007 0.00000 0.00174 0.00174 -0.01286 D11 -0.01044 0.00003 0.00000 0.00062 0.00062 -0.00983 D12 3.13564 0.00008 0.00000 0.00246 0.00246 3.13810 D13 3.12917 0.00003 0.00000 0.00095 0.00095 3.13012 D14 -0.00794 0.00007 0.00000 0.00279 0.00279 -0.00514 D15 0.00928 -0.00001 0.00000 -0.00044 -0.00044 0.00884 D16 -3.09664 -0.00007 0.00000 -0.00770 -0.00768 -3.10433 D17 -3.11405 -0.00006 0.00000 -0.00240 -0.00241 -3.11646 D18 0.06321 -0.00013 0.00000 -0.00966 -0.00965 0.05356 D19 0.00586 -0.00003 0.00000 -0.00059 -0.00059 0.00526 D20 -3.14004 -0.00008 0.00000 -0.00236 -0.00236 3.14078 D21 -0.01470 0.00001 0.00000 0.00050 0.00050 -0.01419 D22 3.09156 0.00007 0.00000 0.00753 0.00754 3.09910 D23 3.12231 0.00007 0.00000 0.00511 0.00510 3.12741 D24 -0.05462 0.00013 0.00000 0.01213 0.01214 -0.04248 D25 0.00713 0.00002 0.00000 0.00002 0.00002 0.00716 D26 -3.13002 -0.00004 0.00000 -0.00443 -0.00442 -3.13445 D27 0.47515 0.00001 0.00000 -0.08620 -0.08616 0.38898 D28 2.61031 -0.00021 0.00000 -0.08510 -0.08514 2.52518 D29 -1.54426 -0.00033 0.00000 -0.09219 -0.09199 -1.63625 D30 -1.57996 0.00010 0.00000 -0.09447 -0.09433 -1.67428 D31 0.55521 -0.00012 0.00000 -0.09337 -0.09330 0.46191 D32 2.68382 -0.00024 0.00000 -0.10046 -0.10015 2.58367 D33 2.62235 -0.00010 0.00000 -0.09388 -0.09408 2.52827 D34 -1.52567 -0.00033 0.00000 -0.09279 -0.09305 -1.61872 D35 0.60294 -0.00045 0.00000 -0.09987 -0.09990 0.50304 D36 -0.06719 -0.00013 0.00000 0.11694 0.11688 0.04969 D37 2.02067 0.00014 0.00000 0.12233 0.12206 2.14274 D38 -2.17211 0.00001 0.00000 0.12401 0.12418 -2.04792 D39 1.98951 -0.00003 0.00000 0.13080 0.13061 2.12012 D40 -2.20582 0.00025 0.00000 0.13619 0.13580 -2.07002 D41 -0.11541 0.00011 0.00000 0.13788 0.13792 0.02251 D42 -2.21379 0.00019 0.00000 0.12997 0.13015 -2.08365 D43 -0.12593 0.00046 0.00000 0.13536 0.13533 0.00940 D44 1.96448 0.00032 0.00000 0.13704 0.13745 2.10192 D45 -2.83474 0.00001 0.00000 0.02429 0.02449 -2.81025 D46 -0.71115 0.00000 0.00000 0.02396 0.02447 -0.68668 D47 1.34854 -0.00018 0.00000 0.01721 0.01731 1.36585 D48 1.30254 0.00018 0.00000 0.02483 0.02494 1.32748 D49 -2.85705 0.00018 0.00000 0.02450 0.02492 -2.83214 D50 -0.79737 -0.00000 0.00000 0.01775 0.01776 -0.77961 D51 -0.78217 0.00002 0.00000 0.02707 0.02698 -0.75519 D52 1.34142 0.00001 0.00000 0.02674 0.02695 1.36838 D53 -2.88208 -0.00017 0.00000 0.01999 0.01980 -2.86228 D54 -2.66114 0.00022 0.00000 -0.09196 -0.09207 -2.75321 D55 -0.39819 0.00020 0.00000 -0.10560 -0.10535 -0.50355 D56 1.49170 0.00015 0.00000 -0.10175 -0.10166 1.39004 D57 -2.52854 0.00013 0.00000 -0.11538 -0.11495 -2.64349 D58 -0.56905 0.00005 0.00000 -0.10214 -0.10258 -0.67163 D59 1.69390 0.00003 0.00000 -0.11578 -0.11587 1.57803 D60 1.30083 0.00004 0.00000 -0.07130 -0.07148 1.22935 D61 -0.70775 -0.00007 0.00000 -0.06966 -0.06948 -0.77723 D62 -2.87378 0.00000 0.00000 -0.06681 -0.06681 -2.94059 D63 -1.80380 -0.00001 0.00000 -0.07871 -0.07889 -1.88269 D64 2.47081 -0.00012 0.00000 -0.07707 -0.07689 2.39392 D65 0.30478 -0.00005 0.00000 -0.07422 -0.07423 0.23056 D66 2.93857 0.00008 0.00000 0.03090 0.03065 2.96923 D67 0.69568 -0.00011 0.00000 0.05081 0.05025 0.74593 D68 -1.21066 0.00002 0.00000 0.03203 0.03209 -1.17857 D69 2.82964 -0.00018 0.00000 0.05194 0.05169 2.88132 D70 0.91740 0.00020 0.00000 0.03436 0.03455 0.95196 D71 -1.32548 0.00001 0.00000 0.05428 0.05415 -1.27134 Item Value Threshold Converged? Maximum Force 0.001885 0.002500 YES RMS Force 0.000379 0.001667 YES Maximum Displacement 0.297733 0.010000 NO RMS Displacement 0.071036 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.685666 0.000000 3 C 3.552285 1.391507 0.000000 4 C 5.280518 1.397155 2.398038 0.000000 5 C 3.993310 2.716684 2.389206 2.282914 0.000000 6 C 3.705286 5.779737 4.427686 6.447186 4.848845 7 C 3.697055 4.502044 3.248144 5.067645 3.558419 8 C 2.440640 5.665414 4.281796 6.402248 4.862849 9 C 3.082986 2.406991 1.400668 2.741736 1.398478 10 C 2.473754 3.809993 2.544997 4.254239 2.537686 11 N 5.021788 2.408973 2.803309 1.337815 1.339539 12 N 1.451862 4.329422 2.984904 5.053065 3.677996 13 H 1.094002 3.959068 3.050094 4.484417 3.505866 14 H 1.096017 5.345212 4.236807 6.091267 5.021318 15 H 1.107915 5.432902 4.347871 5.806780 4.213594 16 H 5.365105 1.086632 2.164182 2.158559 3.802437 17 H 3.435342 2.168182 1.086648 3.398150 3.378753 18 H 6.277693 2.163682 3.392734 1.089513 3.255682 19 H 4.227762 3.807412 3.385469 3.254468 1.091157 20 H 4.273035 6.574006 5.257203 7.078675 5.247371 21 H 4.496911 6.276576 4.949660 7.079372 5.697372 22 H 4.573426 4.903971 3.825659 5.236123 3.613459 23 H 4.098667 4.062802 2.871203 4.839215 3.814146 24 H 2.857132 6.121542 4.755677 7.023122 5.721226 25 H 2.584719 6.417011 5.068559 7.006025 5.250869 26 H 2.738253 4.541193 3.424795 4.696394 2.600223 6 7 8 9 10 6 C 0.000000 7 C 1.540409 0.000000 8 C 1.550656 2.444939 0.000000 9 C 3.795859 2.563532 3.727741 0.000000 10 C 2.420305 1.543107 2.360717 1.514017 0.000000 11 N 6.086626 4.717085 6.097159 2.424514 3.795874 12 N 2.402436 2.328687 1.470242 2.486021 1.467149 13 H 4.471111 4.117645 3.384905 2.751904 2.725708 14 H 4.152854 4.410621 2.690369 4.023346 3.401563 15 H 3.967905 4.079654 2.751245 3.581788 2.821632 16 H 6.479633 5.271880 6.331622 3.403372 4.704467 17 H 4.121468 3.194370 3.889096 2.152451 2.748197 18 H 7.521027 6.120537 7.482646 3.830875 5.342714 19 H 4.903294 3.743988 4.973795 2.157573 2.743994 20 H 1.095331 2.180639 2.182009 4.410378 2.972102 21 H 1.094090 2.201454 2.217009 4.560768 3.333768 22 H 2.216350 1.094001 3.363701 2.985969 2.208979 23 H 2.185196 1.095523 2.980768 2.678351 2.156540 24 H 2.229763 3.241418 1.096555 4.479977 3.273528 25 H 2.191511 3.176838 1.106141 4.312142 2.889732 26 H 2.794125 2.171612 2.737370 2.137984 1.110074 11 12 13 14 15 11 N 0.000000 12 N 4.824365 0.000000 13 H 4.325490 2.097084 0.000000 14 H 5.980120 2.090367 1.772390 0.000000 15 H 5.311955 2.141455 1.785491 1.781005 0.000000 16 H 3.378314 5.030622 4.620937 5.866220 6.215575 17 H 3.889774 2.730900 3.121291 3.885056 4.395661 18 H 2.063734 6.120183 5.414287 7.049390 6.795482 19 H 2.062876 3.977390 3.898911 5.315051 4.166843 20 H 6.537842 3.153279 5.092562 4.777167 4.262222 21 H 6.861429 3.164686 5.259341 4.766478 4.883567 22 H 4.723502 3.306142 4.929972 5.379488 4.797741 23 H 4.771787 2.700139 4.380945 4.692540 4.711061 24 H 6.881718 2.107764 3.798786 2.680199 3.337906 25 H 6.537102 2.138346 3.632641 2.822242 2.441165 26 H 3.938271 2.140099 3.048987 3.754986 2.631102 16 17 18 19 20 16 H 0.000000 17 H 2.523599 0.000000 18 H 2.495466 4.314083 0.000000 19 H 4.892668 4.291386 4.120483 0.000000 20 H 7.357240 5.089467 8.150924 5.075082 0.000000 21 H 6.846810 4.462494 8.125758 5.851653 1.758586 22 H 5.735044 3.983318 6.236968 3.610411 2.405407 23 H 4.666543 2.615845 5.841136 4.263116 3.039536 24 H 6.638038 4.137318 8.077859 5.946843 2.940609 25 H 7.158341 4.809496 8.086250 5.157142 2.302576 26 H 5.524759 3.792239 5.753233 2.347011 2.944615 21 22 23 24 25 21 H 0.000000 22 H 2.800752 0.000000 23 H 2.399084 1.769885 0.000000 24 H 2.414324 4.225192 3.496332 0.000000 25 H 2.948932 3.904796 3.918346 1.770037 0.000000 26 H 3.849256 2.450825 3.054980 3.788493 2.847182 26 26 H 0.000000 Framework group C1[X(C10H14N2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370825 2.096081 -0.413409 2 6 0 -2.590505 0.253251 1.279902 3 6 0 -1.214598 0.176732 1.086730 4 6 0 -3.433802 -0.007923 0.196999 5 6 0 -1.661732 -0.382396 -1.192689 6 6 0 2.898687 -1.218250 0.226897 7 6 0 1.394111 -1.548095 0.209206 8 6 0 2.959354 0.329001 0.144015 9 6 0 -0.722375 -0.155514 -0.181812 10 6 0 0.761630 -0.301293 -0.443964 11 7 0 -2.989330 -0.318926 -1.025895 12 7 0 1.558204 0.774219 0.157092 13 1 0 0.317825 2.386490 -0.352617 14 1 0 1.957916 2.826013 0.155604 15 1 0 1.689050 2.156919 -1.472893 16 1 0 -3.009434 0.511510 2.248700 17 1 0 -0.514503 0.383322 1.891709 18 1 0 -4.515750 0.040353 0.315730 19 1 0 -1.321586 -0.630730 -2.199294 20 1 0 3.398374 -1.658281 -0.642835 21 1 0 3.399381 -1.614780 1.115212 22 1 0 1.156716 -2.471517 -0.327240 23 1 0 1.003113 -1.641376 1.228319 24 1 0 3.499646 0.793529 0.977521 25 1 0 3.472786 0.638665 -0.785524 26 1 0 0.914790 -0.356732 -1.542023 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0603674 0.5732102 0.5403600 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.0630637522 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -498.985126824 A.U. after 13 cycles Convg = 0.5233D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000804693 RMS 0.000212410 Step number 7 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.96D-01 RLast= 5.91D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00054 0.00541 0.00610 0.00873 0.01457 Eigenvalues --- 0.01885 0.01899 0.01944 0.01995 0.02003 Eigenvalues --- 0.02047 0.02131 0.02225 0.02412 0.03146 Eigenvalues --- 0.04602 0.04844 0.05034 0.05156 0.05660 Eigenvalues --- 0.05811 0.06399 0.06818 0.06883 0.06966 Eigenvalues --- 0.07027 0.07350 0.08414 0.09488 0.10746 Eigenvalues --- 0.13128 0.15547 0.15946 0.15999 0.16000 Eigenvalues --- 0.16027 0.16088 0.16127 0.16367 0.19062 Eigenvalues --- 0.20516 0.22026 0.23290 0.24106 0.25045 Eigenvalues --- 0.26589 0.27187 0.28053 0.31800 0.32945 Eigenvalues --- 0.33599 0.33937 0.34161 0.34260 0.34287 Eigenvalues --- 0.34369 0.34417 0.34440 0.34563 0.34586 Eigenvalues --- 0.34682 0.34742 0.40285 0.41477 0.42529 Eigenvalues --- 0.43823 0.43861 0.44072 0.44198 0.45190 Eigenvalues --- 0.53038 0.543111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.065 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.18894 -0.18894 Cosine: 0.563 > 0.500 Length: 1.872 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.02580999 RMS(Int)= 0.00050244 Iteration 2 RMS(Cart)= 0.00057947 RMS(Int)= 0.00016669 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016669 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74362 0.00007 0.00018 0.00114 0.00132 2.74494 R2 2.06736 0.00010 -0.00015 0.00006 -0.00009 2.06728 R3 2.07117 -0.00013 -0.00006 -0.00056 -0.00062 2.07056 R4 2.09366 0.00012 -0.00027 -0.00018 -0.00045 2.09320 R5 2.62957 0.00018 -0.00010 0.00034 0.00024 2.62980 R6 2.64024 -0.00008 0.00035 0.00057 0.00091 2.64115 R7 2.05344 -0.00013 -0.00056 -0.00167 -0.00223 2.05121 R8 2.64688 -0.00027 0.00030 -0.00035 -0.00005 2.64683 R9 2.05347 -0.00011 -0.00051 -0.00158 -0.00210 2.05137 R10 2.52810 -0.00025 -0.00037 -0.00083 -0.00120 2.52690 R11 2.05888 -0.00027 -0.00071 -0.00228 -0.00299 2.05589 R12 2.64274 0.00013 -0.00007 0.00061 0.00054 2.64328 R13 2.53136 -0.00033 0.00018 -0.00042 -0.00024 2.53113 R14 2.06199 -0.00041 -0.00087 -0.00284 -0.00371 2.05828 R15 2.91095 0.00080 0.00122 0.00492 0.00610 2.91706 R16 2.93032 -0.00043 0.00059 -0.00161 -0.00111 2.92920 R17 2.06988 -0.00015 -0.00024 -0.00073 -0.00097 2.06890 R18 2.06753 -0.00000 -0.00004 -0.00008 -0.00012 2.06741 R19 2.91605 0.00000 0.00041 0.00065 0.00115 2.91720 R20 2.06736 0.00008 0.00003 0.00026 0.00029 2.06765 R21 2.07024 -0.00018 -0.00022 -0.00083 -0.00105 2.06919 R22 2.77836 -0.00050 -0.00153 -0.00337 -0.00491 2.77345 R23 2.07219 0.00019 -0.00027 0.00016 -0.00010 2.07208 R24 2.09030 -0.00008 0.00061 0.00029 0.00090 2.09120 R25 2.86108 -0.00031 -0.00119 -0.00272 -0.00390 2.85718 R26 2.77251 -0.00004 0.00026 0.00101 0.00133 2.77384 R27 2.09774 0.00009 0.00000 0.00000 0.00000 2.09774 A1 1.92205 0.00006 0.00013 -0.00003 0.00010 1.92215 A2 1.91051 0.00007 -0.00086 -0.00024 -0.00110 1.90941 A3 1.97001 0.00016 -0.00036 0.00065 0.00029 1.97030 A4 1.88593 -0.00010 0.00051 -0.00031 0.00020 1.88613 A5 1.89128 -0.00021 0.00043 -0.00139 -0.00096 1.89032 A6 1.88183 0.00001 0.00020 0.00130 0.00150 1.88333 A7 2.07024 -0.00011 -0.00014 -0.00051 -0.00065 2.06959 A8 2.11536 -0.00013 0.00006 -0.00114 -0.00108 2.11428 A9 2.09758 0.00024 0.00009 0.00164 0.00173 2.09931 A10 2.07859 0.00025 0.00037 0.00179 0.00215 2.08074 A11 2.12205 -0.00047 -0.00115 -0.00476 -0.00591 2.11613 A12 2.08243 0.00022 0.00079 0.00292 0.00371 2.08613 A13 2.15486 -0.00018 -0.00038 -0.00171 -0.00209 2.15277 A14 2.10208 0.00005 0.00001 0.00039 0.00040 2.10248 A15 2.02622 0.00013 0.00037 0.00133 0.00170 2.02793 A16 2.17489 0.00003 -0.00038 -0.00087 -0.00125 2.17365 A17 2.08790 -0.00010 0.00037 0.00030 0.00067 2.08856 A18 2.02039 0.00007 0.00001 0.00057 0.00058 2.02097 A19 1.82478 -0.00038 0.00016 -0.00011 -0.00091 1.82387 A20 1.92884 0.00019 0.00197 0.00628 0.00850 1.93734 A21 1.95920 0.00003 -0.00194 -0.00639 -0.00807 1.95113 A22 1.91831 0.00006 0.00042 0.00342 0.00412 1.92243 A23 1.96831 0.00006 -0.00039 -0.00527 -0.00546 1.96285 A24 1.86536 0.00005 -0.00009 0.00239 0.00217 1.86753 A25 1.80512 -0.00008 0.00166 0.00580 0.00679 1.81191 A26 1.98048 0.00021 -0.00078 -0.00145 -0.00193 1.97855 A27 1.93494 -0.00012 -0.00045 -0.00164 -0.00205 1.93289 A28 1.96655 -0.00021 -0.00039 -0.00616 -0.00637 1.96018 A29 1.89259 0.00028 0.00035 0.00586 0.00644 1.89903 A30 1.88266 -0.00006 -0.00030 -0.00188 -0.00230 1.88036 A31 1.83837 0.00059 -0.00048 0.00401 0.00261 1.84098 A32 1.98378 -0.00041 0.00161 -0.00505 -0.00320 1.98058 A33 1.92028 -0.00019 -0.00125 -0.00034 -0.00134 1.91894 A34 1.91189 0.00013 0.00031 0.00288 0.00349 1.91538 A35 1.94448 -0.00035 -0.00036 -0.00251 -0.00259 1.94189 A36 1.86655 0.00020 0.00016 0.00089 0.00092 1.86747 A37 2.04552 -0.00027 -0.00017 -0.00126 -0.00144 2.04407 A38 2.12247 0.00038 -0.00064 0.00109 0.00043 2.12290 A39 2.11484 -0.00010 0.00085 0.00035 0.00119 2.11603 A40 1.98915 0.00008 0.00050 0.00166 0.00236 1.99151 A41 1.76843 0.00012 -0.00062 0.00611 0.00517 1.77360 A42 1.89842 -0.00012 -0.00002 -0.00419 -0.00422 1.89420 A43 1.97214 -0.00014 0.00011 0.00003 0.00033 1.97247 A44 1.88738 0.00007 0.00082 0.00045 0.00121 1.88859 A45 1.94652 -0.00002 -0.00092 -0.00424 -0.00516 1.94135 A46 2.04217 0.00028 0.00071 0.00258 0.00329 2.04546 A47 1.97709 0.00058 -0.00122 0.00282 0.00187 1.97896 A48 2.02236 -0.00045 0.00063 -0.00450 -0.00372 2.01864 A49 1.86690 -0.00011 -0.00296 -0.00190 -0.00537 1.86153 D1 -3.11442 -0.00001 -0.00009 0.00488 0.00465 -3.10978 D2 1.00153 0.00002 0.00462 0.00889 0.01365 1.01518 D3 -1.04341 -0.00005 0.00009 0.00433 0.00428 -1.03913 D4 3.07254 -0.00002 0.00480 0.00834 0.01328 3.08582 D5 1.05259 0.00011 -0.00049 0.00623 0.00561 1.05820 D6 -1.11464 0.00013 0.00422 0.01024 0.01460 -1.10004 D7 0.00215 -0.00002 -0.00001 -0.00157 -0.00159 0.00057 D8 3.12707 -0.00009 0.00039 -0.00531 -0.00491 3.12216 D9 -3.13777 0.00000 -0.00007 -0.00000 -0.00008 -3.13785 D10 -0.01286 -0.00006 0.00033 -0.00374 -0.00341 -0.01627 D11 -0.00983 0.00004 0.00012 0.00271 0.00282 -0.00700 D12 3.13810 0.00001 0.00046 0.00093 0.00139 3.13949 D13 3.13012 0.00002 0.00018 0.00115 0.00133 3.13145 D14 -0.00514 -0.00001 0.00053 -0.00063 -0.00010 -0.00524 D15 0.00884 -0.00000 -0.00008 0.00013 0.00004 0.00888 D16 -3.10433 -0.00007 -0.00145 -0.00683 -0.00828 -3.11261 D17 -3.11646 0.00007 -0.00045 0.00386 0.00340 -3.11306 D18 0.05356 0.00000 -0.00182 -0.00310 -0.00492 0.04864 D19 0.00526 -0.00004 -0.00011 -0.00215 -0.00227 0.00300 D20 3.14078 -0.00001 -0.00045 -0.00045 -0.00089 3.13988 D21 -0.01419 0.00001 0.00009 0.00043 0.00053 -0.01366 D22 3.09910 0.00008 0.00142 0.00738 0.00881 3.10791 D23 3.12741 -0.00003 0.00096 -0.00138 -0.00042 3.12699 D24 -0.04248 0.00004 0.00229 0.00556 0.00786 -0.03462 D25 0.00716 0.00002 0.00000 0.00055 0.00056 0.00772 D26 -3.13445 0.00005 -0.00084 0.00231 0.00148 -3.13297 D27 0.38898 -0.00001 -0.01628 -0.03649 -0.05271 0.33628 D28 2.52518 -0.00021 -0.01609 -0.04098 -0.05707 2.46811 D29 -1.63625 -0.00023 -0.01738 -0.04569 -0.06295 -1.69920 D30 -1.67428 0.00005 -0.01782 -0.04356 -0.06130 -1.73558 D31 0.46191 -0.00015 -0.01763 -0.04806 -0.06567 0.39625 D32 2.58367 -0.00018 -0.01892 -0.05276 -0.07154 2.51213 D33 2.52827 -0.00017 -0.01777 -0.04664 -0.06446 2.46381 D34 -1.61872 -0.00037 -0.01758 -0.05113 -0.06883 -1.68754 D35 0.50304 -0.00040 -0.01887 -0.05584 -0.07470 0.42834 D36 0.04969 -0.00009 0.02208 0.03280 0.05488 0.10457 D37 2.14274 0.00023 0.02306 0.03612 0.05909 2.20182 D38 -2.04792 0.00008 0.02346 0.03363 0.05716 -1.99077 D39 2.12012 -0.00005 0.02468 0.04178 0.06641 2.18653 D40 -2.07002 0.00027 0.02566 0.04511 0.07061 -1.99941 D41 0.02251 0.00012 0.02606 0.04261 0.06868 0.09119 D42 -2.08365 0.00009 0.02459 0.04372 0.06840 -2.01524 D43 0.00940 0.00041 0.02557 0.04705 0.07261 0.08201 D44 2.10192 0.00026 0.02597 0.04455 0.07068 2.17260 D45 -2.81025 0.00013 0.00463 0.02193 0.02662 -2.78363 D46 -0.68668 0.00009 0.00462 0.02677 0.03160 -0.65508 D47 1.36585 0.00007 0.00327 0.02327 0.02656 1.39241 D48 1.32748 0.00005 0.00471 0.02333 0.02810 1.35558 D49 -2.83214 0.00000 0.00471 0.02817 0.03308 -2.79906 D50 -0.77961 -0.00001 0.00336 0.02467 0.02805 -0.75156 D51 -0.75519 0.00008 0.00510 0.02558 0.03063 -0.72456 D52 1.36838 0.00003 0.00509 0.03041 0.03561 1.40399 D53 -2.86228 0.00002 0.00374 0.02692 0.03058 -2.83170 D54 -2.75321 0.00042 -0.01739 -0.01056 -0.02800 -2.78121 D55 -0.50355 0.00017 -0.01991 -0.01592 -0.03577 -0.53932 D56 1.39004 0.00049 -0.01921 -0.00850 -0.02767 1.36237 D57 -2.64349 0.00024 -0.02172 -0.01386 -0.03544 -2.67892 D58 -0.67163 0.00037 -0.01938 -0.00989 -0.02942 -0.70105 D59 1.57803 0.00011 -0.02189 -0.01525 -0.03719 1.54084 D60 1.22935 0.00029 -0.01350 0.02498 0.01141 1.24076 D61 -0.77723 0.00018 -0.01313 0.01597 0.00292 -0.77431 D62 -2.94059 0.00024 -0.01262 0.02105 0.00843 -2.93216 D63 -1.88269 0.00022 -0.01491 0.01777 0.00279 -1.87990 D64 2.39392 0.00011 -0.01453 0.00876 -0.00570 2.38822 D65 0.23056 0.00018 -0.01402 0.01384 -0.00019 0.23037 D66 2.96923 0.00016 0.00579 -0.00851 -0.00284 2.96639 D67 0.74593 -0.00019 0.00949 -0.00730 0.00193 0.74786 D68 -1.17857 0.00026 0.00606 -0.00266 0.00343 -1.17514 D69 2.88132 -0.00009 0.00977 -0.00145 0.00820 2.88952 D70 0.95196 0.00024 0.00653 -0.00521 0.00140 0.95336 D71 -1.27134 -0.00011 0.01023 -0.00400 0.00617 -1.26517 Item Value Threshold Converged? Maximum Force 0.000805 0.002500 YES RMS Force 0.000212 0.001667 YES Maximum Displacement 0.145852 0.010000 NO RMS Displacement 0.025769 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.673251 0.000000 3 C 3.544630 1.391631 0.000000 4 C 5.265641 1.397639 2.398099 0.000000 5 C 3.983908 2.717700 2.388377 2.284564 0.000000 6 C 3.711853 5.775978 4.421456 6.451796 4.859943 7 C 3.700947 4.511162 3.255121 5.076344 3.558892 8 C 2.440546 5.663076 4.280220 6.397835 4.854834 9 C 3.077585 2.408598 1.400642 2.743919 1.398765 10 C 2.472057 3.809440 2.543458 4.254619 2.536960 11 N 5.006782 2.407488 2.800345 1.337177 1.339414 12 N 1.452560 4.326185 2.983055 5.049890 3.676373 13 H 1.093956 3.941437 3.038488 4.467739 3.503133 14 H 1.095691 5.342232 4.238389 6.084128 5.016213 15 H 1.107676 5.408919 4.330534 5.776870 4.188172 16 H 5.350255 1.085452 2.162662 2.159067 3.802356 17 H 3.433462 2.163844 1.085539 3.395162 3.378545 18 H 6.259321 2.163045 3.391549 1.087931 3.255908 19 H 4.220971 3.806432 3.383293 3.253781 1.089193 20 H 4.314904 6.601135 5.279497 7.121630 5.303595 21 H 4.473645 6.227995 4.899470 7.046515 5.683739 22 H 4.565375 4.934934 3.849805 5.264805 3.620536 23 H 4.126070 4.069917 2.881833 4.838490 3.802613 24 H 2.846670 6.138745 4.773945 7.034938 5.724058 25 H 2.592327 6.401489 5.055148 6.982618 5.218140 26 H 2.731387 4.541141 3.423455 4.697579 2.600954 6 7 8 9 10 6 C 0.000000 7 C 1.543639 0.000000 8 C 1.550068 2.446162 0.000000 9 C 3.798267 2.564277 3.721835 0.000000 10 C 2.429793 1.543713 2.354496 1.511952 0.000000 11 N 6.095491 4.719990 6.088497 2.423867 3.794295 12 N 2.402314 2.334619 1.467645 2.485142 1.467851 13 H 4.476340 4.123041 3.383978 2.750584 2.728846 14 H 4.150150 4.416023 2.688240 4.023432 3.400319 15 H 3.986914 4.077869 2.754717 3.564335 2.812935 16 H 6.469116 5.280280 6.328371 3.403050 4.701668 17 H 4.112127 3.207455 3.895620 2.153796 2.750580 18 H 7.524356 6.128738 7.476499 3.831472 5.341555 19 H 4.921790 3.741200 4.964793 2.156618 2.744189 20 H 1.094816 2.189246 2.184117 4.449959 3.017585 21 H 1.094029 2.198540 2.212578 4.531366 3.320620 22 H 2.218001 1.094156 3.348683 2.995225 2.205136 23 H 2.186153 1.094968 3.012435 2.675429 2.161439 24 H 2.226956 3.263662 1.096499 4.488371 3.277556 25 H 2.190361 3.152494 1.106617 4.287434 2.863043 26 H 2.815227 2.168986 2.723743 2.137091 1.110076 11 12 13 14 15 11 N 0.000000 12 N 4.819928 0.000000 13 H 4.313863 2.097731 0.000000 14 H 5.970654 2.089937 1.772216 0.000000 15 H 5.280371 2.142084 1.784641 1.781520 0.000000 16 H 3.376804 5.024597 4.598508 5.861692 6.190603 17 H 3.885704 2.733629 3.110697 3.893015 4.388026 18 H 2.062964 6.114761 5.393545 7.038789 6.761382 19 H 2.061543 3.977114 3.902219 5.309522 4.143912 20 H 6.591364 3.180166 5.139646 4.798586 4.324272 21 H 6.841447 3.133858 5.225828 4.732941 4.885270 22 H 4.739991 3.304132 4.930260 5.372826 4.775724 23 H 4.760852 2.730029 4.402733 4.730440 4.728889 24 H 6.885379 2.107972 3.790486 2.663501 3.326293 25 H 6.504912 2.134600 3.637644 2.837486 2.449778 26 H 3.938479 2.137052 3.052736 3.745073 2.614689 16 17 18 19 20 16 H 0.000000 17 H 2.516061 0.000000 18 H 2.496549 4.309272 0.000000 19 H 4.890601 4.290905 4.118544 0.000000 20 H 7.373034 5.100121 8.192922 5.144670 0.000000 21 H 6.786294 4.402087 8.090853 5.854817 1.759537 22 H 5.768290 4.012745 6.267137 3.604898 2.403292 23 H 4.676449 2.644414 5.839153 4.246113 3.030779 24 H 6.656480 4.166834 8.088294 5.944192 2.918166 25 H 7.145534 4.810562 8.060893 5.119349 2.306640 26 H 5.522404 3.793971 5.752861 2.350086 3.015346 21 22 23 24 25 21 H 0.000000 22 H 2.821423 0.000000 23 H 2.377528 1.768077 0.000000 24 H 2.406361 4.233578 3.563099 0.000000 25 H 2.965954 3.850141 3.926618 1.770976 0.000000 26 H 3.860264 2.433166 3.052917 3.777195 2.803842 26 26 H 0.000000 Framework group C1[X(C10H14N2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.355043 2.100698 -0.398826 2 6 0 -2.587929 0.240479 1.283978 3 6 0 -1.212386 0.161382 1.088373 4 6 0 -3.432929 -0.007676 0.198718 5 6 0 -1.660774 -0.377789 -1.194736 6 6 0 2.905750 -1.209610 0.245395 7 6 0 1.402219 -1.553767 0.183983 8 6 0 2.955327 0.335294 0.129098 9 6 0 -0.719983 -0.161813 -0.182407 10 6 0 0.762280 -0.298750 -0.447254 11 7 0 -2.987727 -0.310925 -1.025160 12 7 0 1.555693 0.775693 0.161561 13 1 0 0.302546 2.388012 -0.318576 14 1 0 1.949789 2.828134 0.164781 15 1 0 1.653921 2.168082 -1.463287 16 1 0 -3.003295 0.491847 2.254797 17 1 0 -0.516207 0.363229 1.896449 18 1 0 -4.513110 0.043872 0.317652 19 1 0 -1.323225 -0.618110 -2.202034 20 1 0 3.447581 -1.668099 -0.588169 21 1 0 3.368594 -1.574487 1.167100 22 1 0 1.187921 -2.461604 -0.387931 23 1 0 0.993977 -1.689678 1.190870 24 1 0 3.514046 0.816758 0.940477 25 1 0 3.445914 0.626964 -0.818981 26 1 0 0.916075 -0.338980 -1.545889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0591159 0.5736529 0.5407551 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.1214333603 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -498.985279543 A.U. after 11 cycles Convg = 0.7880D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000866141 RMS 0.000197509 Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 3.05D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00035 0.00469 0.00550 0.00791 0.01502 Eigenvalues --- 0.01842 0.01909 0.01950 0.01996 0.02010 Eigenvalues --- 0.02050 0.02135 0.02229 0.02440 0.03232 Eigenvalues --- 0.04645 0.04830 0.05057 0.05229 0.05622 Eigenvalues --- 0.05821 0.06480 0.06877 0.06932 0.06958 Eigenvalues --- 0.07007 0.07363 0.08407 0.09383 0.10635 Eigenvalues --- 0.13058 0.15701 0.15970 0.15999 0.16013 Eigenvalues --- 0.16023 0.16077 0.16233 0.16485 0.19174 Eigenvalues --- 0.21180 0.22041 0.23591 0.24618 0.25046 Eigenvalues --- 0.26592 0.27154 0.28003 0.32043 0.33040 Eigenvalues --- 0.33925 0.34010 0.34236 0.34272 0.34305 Eigenvalues --- 0.34374 0.34415 0.34445 0.34550 0.34570 Eigenvalues --- 0.34658 0.34997 0.40298 0.41661 0.43265 Eigenvalues --- 0.43859 0.44044 0.44123 0.44297 0.47355 Eigenvalues --- 0.53201 0.543951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.084 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.56912 -0.67317 0.10405 Cosine: 0.842 > 0.500 Length: 1.369 GDIIS step was calculated using 3 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.02973631 RMS(Int)= 0.00065399 Iteration 2 RMS(Cart)= 0.00080006 RMS(Int)= 0.00011458 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011458 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74494 -0.00036 0.00065 -0.00111 -0.00046 2.74448 R2 2.06728 0.00009 0.00003 0.00007 0.00010 2.06738 R3 2.07056 0.00002 -0.00032 0.00005 -0.00027 2.07029 R4 2.09320 0.00026 -0.00011 0.00063 0.00052 2.09372 R5 2.62980 0.00010 0.00019 0.00035 0.00054 2.63034 R6 2.64115 -0.00031 0.00033 -0.00054 -0.00021 2.64095 R7 2.05121 0.00067 -0.00096 0.00111 0.00015 2.05136 R8 2.64683 -0.00034 -0.00020 -0.00045 -0.00064 2.64619 R9 2.05137 0.00068 -0.00091 0.00121 0.00030 2.05167 R10 2.52690 0.00012 -0.00048 0.00017 -0.00032 2.52658 R11 2.05589 0.00079 -0.00131 0.00138 0.00007 2.05596 R12 2.64328 0.00004 0.00035 -0.00016 0.00019 2.64347 R13 2.53113 -0.00035 -0.00023 -0.00036 -0.00059 2.53053 R14 2.05828 0.00087 -0.00163 0.00149 -0.00015 2.05813 R15 2.91706 0.00044 0.00280 0.00368 0.00639 2.92345 R16 2.92920 -0.00040 -0.00096 -0.00161 -0.00263 2.92657 R17 2.06890 -0.00008 -0.00042 -0.00057 -0.00100 2.06791 R18 2.06741 -0.00002 -0.00004 -0.00016 -0.00020 2.06721 R19 2.91720 -0.00016 0.00043 0.00008 0.00052 2.91772 R20 2.06765 0.00000 0.00015 -0.00005 0.00010 2.06775 R21 2.06919 0.00005 -0.00048 0.00004 -0.00043 2.06876 R22 2.77345 -0.00003 -0.00195 -0.00223 -0.00412 2.76933 R23 2.07208 0.00015 0.00009 0.00010 0.00019 2.07227 R24 2.09120 -0.00001 0.00017 0.00080 0.00098 2.09218 R25 2.85718 0.00060 -0.00157 0.00084 -0.00073 2.85645 R26 2.77384 -0.00020 0.00061 -0.00024 0.00046 2.77430 R27 2.09774 0.00018 0.00000 0.00071 0.00071 2.09845 A1 1.92215 -0.00001 -0.00001 0.00003 0.00002 1.92217 A2 1.90941 0.00023 -0.00015 0.00128 0.00113 1.91054 A3 1.97030 -0.00003 0.00036 -0.00123 -0.00087 1.96943 A4 1.88613 -0.00009 -0.00017 0.00018 0.00001 1.88614 A5 1.89032 -0.00005 -0.00078 -0.00015 -0.00093 1.88939 A6 1.88333 -0.00006 0.00074 -0.00008 0.00066 1.88399 A7 2.06959 0.00003 -0.00029 0.00004 -0.00025 2.06934 A8 2.11428 -0.00009 -0.00065 -0.00036 -0.00101 2.11327 A9 2.09931 0.00007 0.00094 0.00032 0.00126 2.10057 A10 2.08074 -0.00015 0.00102 -0.00038 0.00064 2.08139 A11 2.11613 0.00031 -0.00273 0.00136 -0.00138 2.11475 A12 2.08613 -0.00016 0.00168 -0.00091 0.00076 2.08689 A13 2.15277 0.00023 -0.00098 0.00063 -0.00035 2.15242 A14 2.10248 -0.00003 0.00022 -0.00008 0.00014 2.10262 A15 2.02793 -0.00020 0.00077 -0.00056 0.00021 2.02813 A16 2.17365 0.00032 -0.00050 0.00089 0.00040 2.17404 A17 2.08856 -0.00023 0.00017 -0.00103 -0.00086 2.08771 A18 2.02097 -0.00010 0.00032 0.00014 0.00046 2.02143 A19 1.82387 0.00012 -0.00061 0.00121 -0.00013 1.82374 A20 1.93734 -0.00002 0.00375 0.00453 0.00845 1.94579 A21 1.95113 -0.00003 -0.00352 -0.00463 -0.00797 1.94316 A22 1.92243 -0.00004 0.00211 0.00190 0.00421 1.92664 A23 1.96285 -0.00011 -0.00289 -0.00366 -0.00640 1.95644 A24 1.86753 0.00008 0.00129 0.00080 0.00201 1.86954 A25 1.81191 -0.00019 0.00295 0.00274 0.00509 1.81700 A26 1.97855 0.00024 -0.00067 0.00123 0.00079 1.97934 A27 1.93289 0.00003 -0.00092 -0.00018 -0.00101 1.93188 A28 1.96018 -0.00011 -0.00341 -0.00367 -0.00691 1.95327 A29 1.89903 0.00007 0.00347 0.00090 0.00455 1.90358 A30 1.88036 -0.00006 -0.00114 -0.00093 -0.00217 1.87819 A31 1.84098 -0.00013 0.00175 -0.00345 -0.00223 1.83875 A32 1.98058 -0.00010 -0.00271 0.00002 -0.00253 1.97805 A33 1.91894 0.00010 -0.00008 0.00072 0.00077 1.91971 A34 1.91538 0.00018 0.00182 0.00246 0.00444 1.91982 A35 1.94189 -0.00004 -0.00128 -0.00062 -0.00172 1.94018 A36 1.86747 -0.00001 0.00043 0.00084 0.00120 1.86866 A37 2.04407 -0.00001 -0.00073 -0.00007 -0.00079 2.04328 A38 2.12290 0.00024 0.00060 0.00017 0.00077 2.12367 A39 2.11603 -0.00023 0.00021 -0.00022 -0.00002 2.11601 A40 1.99151 -0.00018 0.00106 -0.00194 -0.00074 1.99077 A41 1.77360 -0.00001 0.00328 0.00117 0.00422 1.77783 A42 1.89420 0.00016 -0.00239 0.00189 -0.00051 1.89369 A43 1.97247 0.00005 0.00013 -0.00066 -0.00043 1.97205 A44 1.88859 -0.00004 0.00024 -0.00008 0.00012 1.88870 A45 1.94135 0.00002 -0.00243 -0.00024 -0.00266 1.93869 A46 2.04546 -0.00042 0.00148 -0.00112 0.00036 2.04582 A47 1.97896 0.00013 0.00174 -0.00271 -0.00091 1.97805 A48 2.01864 -0.00041 -0.00246 -0.00493 -0.00732 2.01132 A49 1.86153 0.00016 -0.00143 -0.00552 -0.00720 1.85433 D1 -3.10978 -0.00005 0.00270 -0.00826 -0.00561 -3.11539 D2 1.01518 -0.00004 0.00522 0.00590 0.01116 1.02634 D3 -1.03913 -0.00002 0.00239 -0.00724 -0.00490 -1.04402 D4 3.08582 -0.00001 0.00491 0.00692 0.01188 3.09770 D5 1.05820 0.00004 0.00346 -0.00725 -0.00384 1.05436 D6 -1.10004 0.00005 0.00599 0.00691 0.01294 -1.08710 D7 0.00057 0.00001 -0.00090 0.00138 0.00048 0.00105 D8 3.12216 0.00005 -0.00301 0.00488 0.00188 3.12403 D9 -3.13785 -0.00001 -0.00000 -0.00030 -0.00030 -3.13816 D10 -0.01627 0.00003 -0.00212 0.00320 0.00109 -0.01518 D11 -0.00700 -0.00003 0.00154 -0.00176 -0.00022 -0.00722 D12 3.13949 0.00000 0.00054 0.00115 0.00168 3.14117 D13 3.13145 -0.00001 0.00066 -0.00010 0.00056 3.13201 D14 -0.00524 0.00002 -0.00035 0.00281 0.00246 -0.00278 D15 0.00888 0.00000 0.00007 -0.00076 -0.00069 0.00819 D16 -3.11261 0.00008 -0.00391 0.00553 0.00162 -3.11099 D17 -3.11306 -0.00004 0.00219 -0.00423 -0.00204 -3.11509 D18 0.04864 0.00004 -0.00179 0.00207 0.00027 0.04892 D19 0.00300 0.00003 -0.00123 0.00139 0.00016 0.00316 D20 3.13988 -0.00001 -0.00026 -0.00140 -0.00166 3.13822 D21 -0.01366 -0.00001 0.00025 0.00042 0.00068 -0.01298 D22 3.10791 -0.00008 0.00423 -0.00584 -0.00161 3.10630 D23 3.12699 0.00001 -0.00077 0.00245 0.00168 3.12868 D24 -0.03462 -0.00007 0.00321 -0.00381 -0.00061 -0.03523 D25 0.00772 -0.00001 0.00032 -0.00072 -0.00040 0.00731 D26 -3.13297 -0.00002 0.00130 -0.00267 -0.00137 -3.13434 D27 0.33628 -0.00004 -0.02103 -0.04218 -0.06318 0.27309 D28 2.46811 -0.00015 -0.02362 -0.04417 -0.06782 2.40028 D29 -1.69920 -0.00003 -0.02625 -0.04464 -0.07082 -1.77002 D30 -1.73558 -0.00005 -0.02507 -0.04742 -0.07243 -1.80802 D31 0.39625 -0.00017 -0.02766 -0.04941 -0.07707 0.31918 D32 2.51213 -0.00005 -0.03030 -0.04988 -0.08007 2.43206 D33 2.46381 -0.00011 -0.02690 -0.04841 -0.07534 2.38848 D34 -1.68754 -0.00023 -0.02949 -0.05040 -0.07997 -1.76752 D35 0.42834 -0.00011 -0.03212 -0.05087 -0.08297 0.34536 D36 0.10457 0.00004 0.01907 0.05012 0.06922 0.17379 D37 2.20182 0.00012 0.02093 0.05088 0.07176 2.27358 D38 -1.99077 0.00011 0.01961 0.05248 0.07214 -1.91862 D39 2.18653 0.00006 0.02420 0.05710 0.08127 2.26779 D40 -1.99941 0.00014 0.02606 0.05785 0.08381 -1.91560 D41 0.09119 0.00014 0.02474 0.05945 0.08419 0.17538 D42 -2.01524 0.00006 0.02539 0.05702 0.08247 -1.93277 D43 0.08201 0.00014 0.02724 0.05777 0.08501 0.16702 D44 2.17260 0.00013 0.02592 0.05937 0.08540 2.25800 D45 -2.78363 0.00008 0.01260 0.02045 0.03306 -2.75057 D46 -0.65508 0.00004 0.01544 0.01940 0.03493 -0.62015 D47 1.39241 0.00013 0.01332 0.02046 0.03376 1.42617 D48 1.35558 -0.00004 0.01340 0.01922 0.03267 1.38825 D49 -2.79906 -0.00007 0.01623 0.01818 0.03454 -2.76451 D50 -0.75156 0.00001 0.01411 0.01923 0.03337 -0.71819 D51 -0.72456 0.00005 0.01463 0.02207 0.03666 -0.68790 D52 1.40399 0.00001 0.01746 0.02103 0.03853 1.44252 D53 -2.83170 0.00010 0.01534 0.02208 0.03736 -2.79434 D54 -2.78121 0.00022 -0.00635 -0.02685 -0.03320 -2.81441 D55 -0.53932 -0.00010 -0.00940 -0.03962 -0.04898 -0.58830 D56 1.36237 0.00032 -0.00517 -0.02617 -0.03129 1.33108 D57 -2.67892 0.00000 -0.00821 -0.03894 -0.04707 -2.72599 D58 -0.70105 0.00023 -0.00607 -0.02839 -0.03453 -0.73558 D59 1.54084 -0.00008 -0.00911 -0.04116 -0.05031 1.49053 D60 1.24076 0.00007 0.01393 0.00403 0.01791 1.25867 D61 -0.77431 0.00017 0.00889 0.00431 0.01326 -0.76105 D62 -2.93216 0.00013 0.01175 0.00512 0.01686 -2.91529 D63 -1.87990 0.00015 0.00980 0.01058 0.02032 -1.85958 D64 2.38822 0.00025 0.00476 0.01086 0.01567 2.40389 D65 0.23037 0.00021 0.00762 0.01167 0.01928 0.24964 D66 2.96639 0.00015 -0.00480 0.00125 -0.00363 2.96276 D67 0.74786 0.00014 -0.00413 0.01307 0.00874 0.75660 D68 -1.17514 -0.00004 -0.00138 -0.00068 -0.00204 -1.17717 D69 2.88952 -0.00005 -0.00071 0.01114 0.01033 2.89985 D70 0.95336 -0.00004 -0.00280 -0.00144 -0.00416 0.94919 D71 -1.26517 -0.00004 -0.00212 0.01039 0.00820 -1.25697 Item Value Threshold Converged? Maximum Force 0.000866 0.002500 YES RMS Force 0.000198 0.001667 YES Maximum Displacement 0.168803 0.010000 NO RMS Displacement 0.029720 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.663373 0.000000 3 C 3.531180 1.391915 0.000000 4 C 5.262380 1.397529 2.398071 0.000000 5 C 3.985987 2.717342 2.387592 2.284404 0.000000 6 C 3.713013 5.764981 4.410785 6.446332 4.865021 7 C 3.701132 4.516234 3.263412 5.073975 3.549050 8 C 2.437791 5.662059 4.278573 6.394937 4.848452 9 C 3.070862 2.409004 1.400302 2.744467 1.398866 10 C 2.466350 3.809712 2.543370 4.254724 2.536695 11 N 5.008364 2.407017 2.799595 1.337010 1.339101 12 N 1.452317 4.323376 2.977973 5.050811 3.680748 13 H 1.094010 3.927668 3.020182 4.465228 3.510877 14 H 1.095550 5.340001 4.232599 6.087426 5.021596 15 H 1.107950 5.390213 4.309867 5.762559 4.178266 16 H 5.337126 1.085532 2.162383 2.159797 3.802127 17 H 3.415208 2.163410 1.085699 3.394816 3.378407 18 H 6.256238 2.163060 3.391686 1.087969 3.255782 19 H 4.228505 3.806012 3.382246 3.253685 1.089115 20 H 4.356860 6.623428 5.299956 7.157958 5.359181 21 H 4.437296 6.162030 4.836012 6.992879 5.655913 22 H 4.551957 4.962740 3.877722 5.280385 3.614193 23 H 4.149944 4.067950 2.891402 4.818489 3.773081 24 H 2.832568 6.163003 4.796912 7.053684 5.731651 25 H 2.599675 6.383381 5.037081 6.957183 5.182330 26 H 2.719925 4.540822 3.422215 4.698314 2.603055 6 7 8 9 10 6 C 0.000000 7 C 1.547022 0.000000 8 C 1.548676 2.447613 0.000000 9 C 3.797808 2.563579 3.716277 0.000000 10 C 2.437521 1.543990 2.346625 1.511568 0.000000 11 N 6.096507 4.711052 6.083050 2.423933 3.793829 12 N 2.397449 2.339035 1.465466 2.484670 1.468096 13 H 4.475095 4.123560 3.381409 2.745294 2.726158 14 H 4.145839 4.421082 2.688825 4.021853 3.397254 15 H 3.999381 4.070537 2.749896 3.547613 2.799450 16 H 6.452818 5.287880 6.328045 3.402992 4.701347 17 H 4.096305 3.224450 3.897610 2.154089 2.751737 18 H 7.518233 6.126346 7.473913 3.832058 5.341698 19 H 4.933290 3.724553 4.956164 2.156118 2.743146 20 H 1.094289 2.197919 2.185563 4.491121 3.065513 21 H 1.093920 2.195755 2.206713 4.491665 3.300826 22 H 2.221612 1.094208 3.330330 3.004163 2.200516 23 H 2.188238 1.094740 3.048526 2.666256 2.164875 24 H 2.224018 3.290068 1.096600 4.500408 3.282375 25 H 2.190089 3.121587 1.107134 4.257505 2.828234 26 H 2.841300 2.169121 2.709209 2.137120 1.110451 11 12 13 14 15 11 N 0.000000 12 N 4.823425 0.000000 13 H 4.320230 2.097573 0.000000 14 H 5.976900 2.090430 1.772153 0.000000 15 H 5.269930 2.141485 1.784307 1.782059 0.000000 16 H 3.376996 5.019168 4.579479 5.856503 6.170052 17 H 3.885145 2.725056 3.084363 3.882367 4.366561 18 H 2.062978 6.115684 5.391085 7.042467 6.747152 19 H 2.061496 3.983929 3.918173 5.318012 4.140077 20 H 6.641448 3.206688 5.184718 4.822898 4.386836 21 H 6.803981 3.090746 5.177680 4.690170 4.873985 22 H 4.740358 3.299696 4.923854 5.363719 4.746033 23 H 4.729327 2.758507 4.419855 4.768704 4.741293 24 H 6.896649 2.109332 3.782793 2.647438 3.302992 25 H 6.471839 2.131872 3.640467 2.861594 2.450075 26 H 3.939879 2.135662 3.047351 3.732990 2.592064 16 17 18 19 20 16 H 0.000000 17 H 2.514246 0.000000 18 H 2.497802 4.308915 0.000000 19 H 4.890334 4.290598 4.118530 0.000000 20 H 7.384432 5.105287 8.228668 5.213133 0.000000 21 H 6.709401 4.326906 8.035044 5.844046 1.760333 22 H 5.802229 4.049587 6.283991 3.579260 2.404147 23 H 4.681964 2.680389 5.817895 4.208562 3.019653 24 H 6.684121 4.197001 8.108072 5.944172 2.890318 25 H 7.132237 4.803089 8.035965 5.076865 2.315537 26 H 5.521196 3.792985 5.753602 2.353036 3.098098 21 22 23 24 25 21 H 0.000000 22 H 2.847739 0.000000 23 H 2.358057 1.766535 0.000000 24 H 2.400443 4.241551 3.641506 0.000000 25 H 2.986157 3.782906 3.932212 1.772257 0.000000 26 H 3.872156 2.416882 3.051063 3.764620 2.751197 26 26 H 0.000000 Framework group C1[X(C10H14N2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352750 2.097156 -0.407613 2 6 0 -2.584415 0.256121 1.282466 3 6 0 -1.208905 0.178320 1.084104 4 6 0 -3.431288 -0.008353 0.202676 5 6 0 -1.661417 -0.390954 -1.190046 6 6 0 2.902449 -1.205072 0.285344 7 6 0 1.400271 -1.557687 0.173975 8 6 0 2.953849 0.332491 0.107428 9 6 0 -0.718281 -0.159103 -0.183287 10 6 0 0.763131 -0.297302 -0.450037 11 7 0 -2.987826 -0.325749 -1.018060 12 7 0 1.558066 0.775974 0.159439 13 1 0 0.301446 2.386224 -0.317860 14 1 0 1.954429 2.828420 0.143264 15 1 0 1.638718 2.155613 -1.476425 16 1 0 -2.996905 0.518198 2.251768 17 1 0 -0.512197 0.391107 1.889127 18 1 0 -4.511346 0.043145 0.323088 19 1 0 -1.325225 -0.644321 -2.194512 20 1 0 3.489036 -1.699003 -0.495308 21 1 0 3.315386 -1.522007 1.247475 22 1 0 1.207064 -2.452434 -0.425517 23 1 0 0.967385 -1.723601 1.165710 24 1 0 3.537900 0.840345 0.884281 25 1 0 3.417702 0.585644 -0.865455 26 1 0 0.916062 -0.332609 -1.549340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0588849 0.5744324 0.5411927 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.3059447537 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -498.985423547 A.U. after 11 cycles Convg = 0.5777D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000945496 RMS 0.000188207 Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 3.63D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00022 0.00351 0.00549 0.00756 0.01493 Eigenvalues --- 0.01865 0.01912 0.01949 0.01997 0.02009 Eigenvalues --- 0.02053 0.02161 0.02232 0.02493 0.03265 Eigenvalues --- 0.04650 0.04822 0.05158 0.05242 0.05586 Eigenvalues --- 0.05837 0.06522 0.06877 0.06962 0.06976 Eigenvalues --- 0.06990 0.07355 0.08453 0.09569 0.10659 Eigenvalues --- 0.13570 0.15547 0.15953 0.15999 0.16012 Eigenvalues --- 0.16039 0.16074 0.16297 0.16505 0.19174 Eigenvalues --- 0.21126 0.22045 0.23723 0.24523 0.24891 Eigenvalues --- 0.26570 0.27397 0.28381 0.31821 0.33068 Eigenvalues --- 0.33847 0.33926 0.34240 0.34275 0.34327 Eigenvalues --- 0.34387 0.34432 0.34470 0.34541 0.34599 Eigenvalues --- 0.34658 0.36020 0.40368 0.41631 0.43119 Eigenvalues --- 0.43786 0.43862 0.44062 0.44195 0.45944 Eigenvalues --- 0.52984 0.542991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.366 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05461753 RMS(Int)= 0.00220463 Iteration 2 RMS(Cart)= 0.00272326 RMS(Int)= 0.00048687 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00048687 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048687 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74448 0.00016 0.00000 0.00140 0.00140 2.74588 R2 2.06738 0.00003 0.00000 0.00005 0.00005 2.06743 R3 2.07029 0.00007 0.00000 -0.00007 -0.00007 2.07022 R4 2.09372 0.00011 0.00000 0.00066 0.00066 2.09438 R5 2.63034 -0.00001 0.00000 0.00049 0.00049 2.63083 R6 2.64095 -0.00027 0.00000 -0.00095 -0.00095 2.64000 R7 2.05136 0.00060 0.00000 0.00148 0.00148 2.05283 R8 2.64619 -0.00013 0.00000 -0.00068 -0.00068 2.64551 R9 2.05167 0.00058 0.00000 0.00162 0.00162 2.05329 R10 2.52658 0.00036 0.00000 0.00059 0.00059 2.52717 R11 2.05596 0.00077 0.00000 0.00178 0.00178 2.05775 R12 2.64347 0.00011 0.00000 0.00041 0.00041 2.64388 R13 2.53053 -0.00021 0.00000 -0.00090 -0.00090 2.52964 R14 2.05813 0.00095 0.00000 0.00202 0.00202 2.06015 R15 2.92345 -0.00000 0.00000 0.00846 0.00824 2.93169 R16 2.92657 -0.00024 0.00000 -0.00506 -0.00540 2.92117 R17 2.06791 0.00007 0.00000 -0.00092 -0.00092 2.06699 R18 2.06721 0.00002 0.00000 -0.00015 -0.00015 2.06706 R19 2.91772 0.00025 0.00000 0.00438 0.00461 2.92233 R20 2.06775 -0.00003 0.00000 -0.00007 -0.00007 2.06769 R21 2.06876 0.00001 0.00000 -0.00079 -0.00079 2.06797 R22 2.76933 0.00042 0.00000 -0.00448 -0.00443 2.76490 R23 2.07227 -0.00004 0.00000 -0.00043 -0.00043 2.07184 R24 2.09218 0.00002 0.00000 0.00186 0.00186 2.09404 R25 2.85645 0.00081 0.00000 0.00118 0.00118 2.85763 R26 2.77430 0.00000 0.00000 0.00132 0.00162 2.77592 R27 2.09845 -0.00004 0.00000 0.00040 0.00040 2.09885 A1 1.92217 0.00003 0.00000 0.00083 0.00083 1.92300 A2 1.91054 0.00015 0.00000 0.00146 0.00146 1.91200 A3 1.96943 -0.00005 0.00000 -0.00162 -0.00162 1.96781 A4 1.88614 -0.00006 0.00000 0.00005 0.00004 1.88618 A5 1.88939 -0.00000 0.00000 -0.00095 -0.00095 1.88844 A6 1.88399 -0.00007 0.00000 0.00026 0.00026 1.88425 A7 2.06934 0.00010 0.00000 0.00011 0.00011 2.06946 A8 2.11327 -0.00003 0.00000 -0.00088 -0.00088 2.11240 A9 2.10057 -0.00008 0.00000 0.00076 0.00076 2.10133 A10 2.08139 -0.00025 0.00000 -0.00045 -0.00045 2.08093 A11 2.11475 0.00051 0.00000 0.00152 0.00152 2.11627 A12 2.08689 -0.00026 0.00000 -0.00104 -0.00105 2.08585 A13 2.15242 0.00027 0.00000 0.00067 0.00067 2.15309 A14 2.10262 -0.00003 0.00000 0.00010 0.00010 2.10272 A15 2.02813 -0.00024 0.00000 -0.00076 -0.00076 2.02737 A16 2.17404 0.00022 0.00000 0.00081 0.00081 2.17485 A17 2.08771 -0.00008 0.00000 -0.00086 -0.00086 2.08685 A18 2.02143 -0.00014 0.00000 0.00005 0.00005 2.02148 A19 1.82374 0.00022 0.00000 -0.00066 -0.00356 1.82018 A20 1.94579 -0.00011 0.00000 0.01226 0.01308 1.95887 A21 1.94316 0.00000 0.00000 -0.01056 -0.00978 1.93339 A22 1.92664 -0.00005 0.00000 0.00634 0.00723 1.93388 A23 1.95644 -0.00010 0.00000 -0.00909 -0.00840 1.94805 A24 1.86954 0.00003 0.00000 0.00188 0.00145 1.87099 A25 1.81700 -0.00009 0.00000 0.00920 0.00701 1.82401 A26 1.97934 0.00001 0.00000 0.00052 0.00133 1.98068 A27 1.93188 0.00011 0.00000 -0.00181 -0.00139 1.93049 A28 1.95327 0.00010 0.00000 -0.00747 -0.00684 1.94643 A29 1.90358 -0.00012 0.00000 0.00320 0.00390 1.90747 A30 1.87819 -0.00001 0.00000 -0.00328 -0.00366 1.87453 A31 1.83875 -0.00012 0.00000 -0.00535 -0.00793 1.83082 A32 1.97805 0.00007 0.00000 0.00096 0.00179 1.97984 A33 1.91971 0.00008 0.00000 0.00007 0.00062 1.92032 A34 1.91982 -0.00002 0.00000 0.00552 0.00638 1.92620 A35 1.94018 0.00004 0.00000 -0.00317 -0.00242 1.93776 A36 1.86866 -0.00004 0.00000 0.00181 0.00144 1.87010 A37 2.04328 0.00013 0.00000 -0.00001 -0.00001 2.04327 A38 2.12367 0.00011 0.00000 0.00068 0.00067 2.12434 A39 2.11601 -0.00025 0.00000 -0.00079 -0.00080 2.11522 A40 1.99077 -0.00027 0.00000 -0.00392 -0.00332 1.98745 A41 1.77783 0.00000 0.00000 0.00762 0.00665 1.78448 A42 1.89369 0.00016 0.00000 0.00128 0.00125 1.89494 A43 1.97205 0.00026 0.00000 0.00199 0.00248 1.97452 A44 1.88870 -0.00003 0.00000 -0.00028 -0.00048 1.88823 A45 1.93869 -0.00012 0.00000 -0.00670 -0.00662 1.93207 A46 2.04582 -0.00048 0.00000 -0.00111 -0.00111 2.04472 A47 1.97805 0.00006 0.00000 -0.00231 -0.00180 1.97625 A48 2.01132 -0.00006 0.00000 -0.00823 -0.00782 2.00350 A49 1.85433 -0.00003 0.00000 -0.01417 -0.01541 1.83892 D1 -3.11539 -0.00005 0.00000 -0.01187 -0.01216 -3.12755 D2 1.02634 -0.00001 0.00000 0.01624 0.01653 1.04287 D3 -1.04402 -0.00002 0.00000 -0.01042 -0.01071 -1.05473 D4 3.09770 0.00002 0.00000 0.01769 0.01798 3.11568 D5 1.05436 -0.00003 0.00000 -0.01014 -0.01043 1.04392 D6 -1.08710 0.00001 0.00000 0.01796 0.01825 -1.06885 D7 0.00105 0.00001 0.00000 0.00093 0.00093 0.00198 D8 3.12403 0.00003 0.00000 0.00224 0.00224 3.12627 D9 -3.13816 -0.00000 0.00000 0.00016 0.00016 -3.13800 D10 -0.01518 0.00002 0.00000 0.00147 0.00147 -0.01371 D11 -0.00722 -0.00001 0.00000 0.00114 0.00114 -0.00608 D12 3.14117 -0.00005 0.00000 -0.00140 -0.00140 3.13977 D13 3.13201 0.00001 0.00000 0.00191 0.00191 3.13392 D14 -0.00278 -0.00003 0.00000 -0.00063 -0.00063 -0.00342 D15 0.00819 -0.00001 0.00000 -0.00219 -0.00219 0.00600 D16 -3.11099 0.00006 0.00000 0.00395 0.00395 -3.10704 D17 -3.11509 -0.00004 0.00000 -0.00350 -0.00350 -3.11859 D18 0.04892 0.00004 0.00000 0.00263 0.00263 0.05155 D19 0.00316 0.00000 0.00000 -0.00177 -0.00177 0.00139 D20 3.13822 0.00004 0.00000 0.00067 0.00067 3.13889 D21 -0.01298 0.00000 0.00000 0.00160 0.00160 -0.01138 D22 3.10630 -0.00007 0.00000 -0.00448 -0.00448 3.10182 D23 3.12868 -0.00003 0.00000 -0.00119 -0.00119 3.12748 D24 -0.03523 -0.00010 0.00000 -0.00728 -0.00728 -0.04250 D25 0.00731 -0.00000 0.00000 0.00036 0.00036 0.00767 D26 -3.13434 0.00003 0.00000 0.00306 0.00306 -3.13128 D27 0.27309 -0.00015 0.00000 -0.11859 -0.11847 0.15463 D28 2.40028 -0.00008 0.00000 -0.12134 -0.12144 2.27885 D29 -1.77002 -0.00001 0.00000 -0.12655 -0.12626 -1.89628 D30 -1.80802 -0.00017 0.00000 -0.13209 -0.13181 -1.93983 D31 0.31918 -0.00010 0.00000 -0.13484 -0.13479 0.18439 D32 2.43206 -0.00002 0.00000 -0.14006 -0.13961 2.29245 D33 2.38848 -0.00013 0.00000 -0.13560 -0.13578 2.25269 D34 -1.76752 -0.00006 0.00000 -0.13835 -0.13875 -1.90627 D35 0.34536 0.00001 0.00000 -0.14356 -0.14358 0.20179 D36 0.17379 0.00013 0.00000 0.12813 0.12806 0.30185 D37 2.27358 0.00007 0.00000 0.13194 0.13167 2.40525 D38 -1.91862 0.00011 0.00000 0.13494 0.13515 -1.78347 D39 2.26779 0.00010 0.00000 0.14551 0.14526 2.41305 D40 -1.91560 0.00004 0.00000 0.14932 0.14887 -1.76673 D41 0.17538 0.00008 0.00000 0.15232 0.15235 0.32772 D42 -1.93277 0.00004 0.00000 0.14622 0.14643 -1.78634 D43 0.16702 -0.00003 0.00000 0.15002 0.15005 0.31707 D44 2.25800 0.00002 0.00000 0.15303 0.15352 2.41152 D45 -2.75057 -0.00009 0.00000 0.06183 0.06193 -2.68864 D46 -0.62015 0.00008 0.00000 0.06720 0.06757 -0.55258 D47 1.42617 0.00001 0.00000 0.06384 0.06382 1.48999 D48 1.38825 -0.00011 0.00000 0.05947 0.05968 1.44793 D49 -2.76451 0.00007 0.00000 0.06484 0.06531 -2.69920 D50 -0.71819 0.00000 0.00000 0.06148 0.06156 -0.65663 D51 -0.68790 -0.00007 0.00000 0.06608 0.06591 -0.62199 D52 1.44252 0.00010 0.00000 0.07145 0.07155 1.51406 D53 -2.79434 0.00004 0.00000 0.06809 0.06779 -2.72655 D54 -2.81441 -0.00004 0.00000 -0.06581 -0.06577 -2.88018 D55 -0.58830 -0.00011 0.00000 -0.08896 -0.08859 -0.67689 D56 1.33108 -0.00004 0.00000 -0.06680 -0.06664 1.26445 D57 -2.72599 -0.00010 0.00000 -0.08995 -0.08945 -2.81545 D58 -0.73558 0.00001 0.00000 -0.07059 -0.07098 -0.80656 D59 1.49053 -0.00006 0.00000 -0.09374 -0.09380 1.39673 D60 1.25867 0.00007 0.00000 0.02710 0.02687 1.28553 D61 -0.76105 0.00007 0.00000 0.01855 0.01881 -0.74224 D62 -2.91529 0.00007 0.00000 0.02598 0.02596 -2.88934 D63 -1.85958 0.00014 0.00000 0.03348 0.03324 -1.82634 D64 2.40389 0.00014 0.00000 0.02493 0.02519 2.42908 D65 0.24964 0.00014 0.00000 0.03236 0.03234 0.28198 D66 2.96276 0.00002 0.00000 -0.00770 -0.00799 2.95477 D67 0.75660 0.00001 0.00000 0.01252 0.01174 0.76834 D68 -1.17717 -0.00017 0.00000 -0.00651 -0.00641 -1.18358 D69 2.89985 -0.00018 0.00000 0.01371 0.01332 2.91317 D70 0.94919 -0.00012 0.00000 -0.01039 -0.01014 0.93905 D71 -1.25697 -0.00012 0.00000 0.00983 0.00959 -1.24738 Item Value Threshold Converged? Maximum Force 0.000945 0.002500 YES RMS Force 0.000188 0.001667 YES Maximum Displacement 0.304630 0.010000 NO RMS Displacement 0.054633 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.662221 0.000000 3 C 3.522976 1.392173 0.000000 4 C 5.271094 1.397027 2.397941 0.000000 5 C 4.000368 2.716630 2.387463 2.283492 0.000000 6 C 3.713647 5.737237 4.384576 6.429292 4.870944 7 C 3.705607 4.522187 3.275669 5.067783 3.533062 8 C 2.435002 5.663134 4.278735 6.391264 4.837738 9 C 3.070804 2.408596 1.399943 2.743895 1.399084 10 C 2.461561 3.810315 2.544087 4.254626 2.536862 11 N 5.024738 2.407278 2.800282 1.337321 1.338626 12 N 1.453059 4.324423 2.975532 5.056539 3.690788 13 H 1.094036 3.926055 3.009281 4.480551 3.537792 14 H 1.095511 5.351691 4.236071 6.107357 5.040897 15 H 1.108300 5.376259 4.290824 5.756181 4.176849 16 H 5.332284 1.086313 2.162743 2.160455 3.802217 17 H 3.395211 2.165267 1.086557 3.395977 3.378774 18 H 6.267942 2.163453 3.392521 1.088914 3.255604 19 H 4.246778 3.806375 3.382753 3.254092 1.090185 20 H 4.426120 6.647581 5.322810 7.208585 5.450462 21 H 4.365450 6.032258 4.711772 6.885213 5.597891 22 H 4.534132 5.011001 3.926223 5.310876 3.612584 23 H 4.193005 4.058578 2.902975 4.777316 3.717245 24 H 2.803060 6.210161 4.841472 7.088372 5.743582 25 H 2.620089 6.352766 5.006827 6.911632 5.116523 26 H 2.702936 4.539579 3.420280 4.698516 2.606559 6 7 8 9 10 6 C 0.000000 7 C 1.551384 0.000000 8 C 1.545818 2.445422 0.000000 9 C 3.793464 2.563391 3.708344 0.000000 10 C 2.449545 1.546429 2.331805 1.512191 0.000000 11 N 6.094044 4.695759 6.075085 2.424224 3.793964 12 N 2.386060 2.347913 1.463120 2.487938 1.468953 13 H 4.471355 4.131113 3.379283 2.750778 2.727321 14 H 4.135004 4.431090 2.692206 4.028809 3.395419 15 H 4.021936 4.063432 2.741460 3.533461 2.783764 16 H 6.416362 5.299059 6.332813 3.403040 4.702373 17 H 4.056984 3.248385 3.901910 2.153831 2.751899 18 H 7.499901 6.119788 7.472091 3.832425 5.342503 19 H 4.954232 3.700321 4.940102 2.156668 2.742471 20 H 1.093802 2.210757 2.187916 4.555959 3.145655 21 H 1.093839 2.192508 2.198127 4.413113 3.260555 22 H 2.226411 1.094172 3.289112 3.025889 2.197764 23 H 2.190773 1.094321 3.106118 2.647168 2.169581 24 H 2.222547 3.332446 1.096371 4.522330 3.288007 25 H 2.188764 3.054927 1.108120 4.204006 2.762352 26 H 2.889219 2.172344 2.682703 2.137463 1.110664 11 12 13 14 15 11 N 0.000000 12 N 4.833549 0.000000 13 H 4.348799 2.098831 0.000000 14 H 6.001186 2.092092 1.772172 0.000000 15 H 5.270330 2.141286 1.784003 1.782477 0.000000 16 H 3.378226 5.017948 4.570400 5.865644 6.154272 17 H 3.886712 2.714410 3.055826 3.874340 4.341179 18 H 2.063541 6.123004 5.409314 7.066405 6.743909 19 H 2.061978 3.995799 3.951569 5.337760 4.143482 20 H 6.720773 3.246603 5.257568 4.859746 4.496714 21 H 6.727569 3.008935 5.084484 4.606002 4.846197 22 H 4.748676 3.292808 4.922503 5.348852 4.702628 23 H 4.669381 2.808097 4.454554 4.833839 4.764537 24 H 6.916986 2.111663 3.766799 2.614518 3.251758 25 H 6.412260 2.128858 3.650838 2.915037 2.456989 26 H 3.942293 2.131844 3.039950 3.714736 2.559982 16 17 18 19 20 16 H 0.000000 17 H 2.515942 0.000000 18 H 2.498984 4.311158 0.000000 19 H 4.891511 4.291180 4.119544 0.000000 20 H 7.388920 5.096660 8.277634 5.332476 0.000000 21 H 6.561427 4.178745 7.923041 5.819623 1.760818 22 H 5.860370 4.107918 6.315857 3.550254 2.408497 23 H 4.687303 2.736009 5.773869 4.142230 2.994866 24 H 6.741015 4.253683 8.146272 5.939887 2.841903 25 H 7.112950 4.789795 7.992933 4.996486 2.338201 26 H 5.519700 3.788966 5.754801 2.357947 3.245231 21 22 23 24 25 21 H 0.000000 22 H 2.893325 0.000000 23 H 2.333681 1.763801 0.000000 24 H 2.406121 4.243646 3.775903 0.000000 25 H 3.019352 3.646339 3.926492 1.773811 0.000000 26 H 3.888298 2.396702 3.046428 3.736753 2.654365 26 26 H 0.000000 Framework group C1[X(C10H14N2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363525 2.097727 -0.406115 2 6 0 -2.579148 0.270326 1.282743 3 6 0 -1.203838 0.196982 1.079542 4 6 0 -3.428912 -0.008897 0.209609 5 6 0 -1.664156 -0.397723 -1.186382 6 6 0 2.886874 -1.203254 0.351585 7 6 0 1.393045 -1.566724 0.143837 8 6 0 2.952609 0.315435 0.070836 9 6 0 -0.717424 -0.149778 -0.186554 10 6 0 0.763591 -0.289033 -0.458440 11 7 0 -2.989756 -0.337910 -1.009948 12 7 0 1.566285 0.774737 0.159539 13 1 0 0.316425 2.396761 -0.300872 14 1 0 1.980482 2.825240 0.132618 15 1 0 1.632315 2.150435 -1.480033 16 1 0 -2.988398 0.539822 2.252259 17 1 0 -0.503123 0.419034 1.879727 18 1 0 -4.509661 0.037511 0.334353 19 1 0 -1.330074 -0.657998 -2.190946 20 1 0 3.544896 -1.752730 -0.327743 21 1 0 3.205282 -1.438673 1.371230 22 1 0 1.241570 -2.433657 -0.506314 23 1 0 0.913723 -1.788636 1.102244 24 1 0 3.582283 0.863428 0.781641 25 1 0 3.367568 0.496766 -0.940528 26 1 0 0.914017 -0.305447 -1.558747 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0542683 0.5753379 0.5417460 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.3978673662 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -498.985604098 A.U. after 11 cycles Convg = 0.5685D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000729236 RMS 0.000148968 Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 6.55D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00026 0.00320 0.00548 0.00804 0.01498 Eigenvalues --- 0.01898 0.01950 0.01962 0.01998 0.02008 Eigenvalues --- 0.02056 0.02168 0.02236 0.02493 0.03328 Eigenvalues --- 0.04654 0.04811 0.05169 0.05259 0.05530 Eigenvalues --- 0.05877 0.06497 0.06880 0.06951 0.06976 Eigenvalues --- 0.07036 0.07346 0.08394 0.09658 0.10571 Eigenvalues --- 0.13465 0.15331 0.15901 0.15999 0.16019 Eigenvalues --- 0.16040 0.16096 0.16326 0.16385 0.19079 Eigenvalues --- 0.21026 0.22041 0.23670 0.24329 0.24851 Eigenvalues --- 0.26588 0.27489 0.28486 0.31543 0.33046 Eigenvalues --- 0.33761 0.33968 0.34242 0.34272 0.34324 Eigenvalues --- 0.34387 0.34430 0.34466 0.34548 0.34630 Eigenvalues --- 0.34661 0.35608 0.40352 0.41639 0.43074 Eigenvalues --- 0.43777 0.43869 0.44067 0.44236 0.45762 Eigenvalues --- 0.52920 0.544551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.199 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.04310425 RMS(Int)= 0.00125833 Iteration 2 RMS(Cart)= 0.00165565 RMS(Int)= 0.00023654 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00023653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023653 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74588 0.00016 0.00000 0.00102 0.00102 2.74690 R2 2.06743 -0.00002 0.00000 0.00003 0.00003 2.06746 R3 2.07022 0.00002 0.00000 -0.00007 -0.00007 2.07015 R4 2.09438 -0.00011 0.00000 -0.00000 -0.00000 2.09438 R5 2.63083 -0.00005 0.00000 0.00046 0.00046 2.63128 R6 2.64000 -0.00008 0.00000 -0.00107 -0.00107 2.63893 R7 2.05283 0.00006 0.00000 0.00109 0.00109 2.05393 R8 2.64551 0.00009 0.00000 -0.00049 -0.00049 2.64502 R9 2.05329 0.00001 0.00000 0.00101 0.00101 2.05430 R10 2.52717 0.00033 0.00000 0.00127 0.00127 2.52844 R11 2.05775 0.00013 0.00000 0.00142 0.00142 2.05916 R12 2.64388 0.00005 0.00000 0.00050 0.00050 2.64438 R13 2.52964 0.00008 0.00000 -0.00052 -0.00052 2.52912 R14 2.06015 0.00027 0.00000 0.00198 0.00198 2.06213 R15 2.93169 -0.00040 0.00000 0.00324 0.00307 2.93476 R16 2.92117 -0.00066 0.00000 -0.00843 -0.00851 2.91267 R17 2.06699 0.00021 0.00000 0.00025 0.00025 2.06723 R18 2.06706 0.00007 0.00000 0.00014 0.00014 2.06720 R19 2.92233 0.00049 0.00000 0.00584 0.00582 2.92815 R20 2.06769 -0.00003 0.00000 -0.00016 -0.00016 2.06753 R21 2.06797 0.00004 0.00000 -0.00021 -0.00021 2.06775 R22 2.76490 0.00073 0.00000 0.00011 0.00023 2.76513 R23 2.07184 -0.00011 0.00000 -0.00042 -0.00042 2.07142 R24 2.09404 0.00006 0.00000 0.00103 0.00103 2.09507 R25 2.85763 0.00043 0.00000 0.00208 0.00208 2.85971 R26 2.77592 -0.00005 0.00000 0.00074 0.00089 2.77681 R27 2.09885 -0.00027 0.00000 -0.00071 -0.00071 2.09814 A1 1.92300 -0.00013 0.00000 -0.00101 -0.00101 1.92199 A2 1.91200 -0.00007 0.00000 0.00044 0.00044 1.91244 A3 1.96781 0.00004 0.00000 -0.00046 -0.00046 1.96735 A4 1.88618 0.00008 0.00000 0.00045 0.00045 1.88664 A5 1.88844 0.00006 0.00000 -0.00012 -0.00012 1.88833 A6 1.88425 0.00002 0.00000 0.00076 0.00076 1.88501 A7 2.06946 0.00010 0.00000 0.00050 0.00050 2.06996 A8 2.11240 0.00007 0.00000 0.00008 0.00008 2.11248 A9 2.10133 -0.00017 0.00000 -0.00058 -0.00058 2.10075 A10 2.08093 -0.00016 0.00000 -0.00109 -0.00109 2.07984 A11 2.11627 0.00035 0.00000 0.00355 0.00354 2.11982 A12 2.08585 -0.00019 0.00000 -0.00241 -0.00241 2.08344 A13 2.15309 0.00010 0.00000 0.00072 0.00072 2.15380 A14 2.10272 -0.00000 0.00000 0.00024 0.00024 2.10296 A15 2.02737 -0.00010 0.00000 -0.00097 -0.00098 2.02640 A16 2.17485 0.00000 0.00000 0.00039 0.00039 2.17525 A17 2.08685 0.00006 0.00000 -0.00014 -0.00015 2.08670 A18 2.02148 -0.00007 0.00000 -0.00024 -0.00025 2.02123 A19 1.82018 0.00039 0.00000 -0.00024 -0.00162 1.81855 A20 1.95887 -0.00020 0.00000 0.00586 0.00626 1.96513 A21 1.93339 0.00002 0.00000 -0.00373 -0.00337 1.93002 A22 1.93388 -0.00008 0.00000 0.00539 0.00579 1.93967 A23 1.94805 -0.00025 0.00000 -0.00946 -0.00908 1.93897 A24 1.87099 0.00011 0.00000 0.00195 0.00174 1.87273 A25 1.82401 -0.00004 0.00000 0.00577 0.00447 1.82848 A26 1.98068 -0.00009 0.00000 -0.00073 -0.00032 1.98036 A27 1.93049 0.00010 0.00000 0.00040 0.00072 1.93121 A28 1.94643 0.00016 0.00000 -0.00551 -0.00509 1.94134 A29 1.90747 -0.00017 0.00000 0.00219 0.00255 1.91002 A30 1.87453 0.00003 0.00000 -0.00188 -0.00210 1.87243 A31 1.83082 -0.00012 0.00000 -0.00513 -0.00613 1.82470 A32 1.97984 0.00012 0.00000 0.00075 0.00112 1.98095 A33 1.92032 -0.00001 0.00000 0.00075 0.00091 1.92123 A34 1.92620 -0.00006 0.00000 0.00205 0.00238 1.92858 A35 1.93776 0.00006 0.00000 -0.00052 -0.00023 1.93753 A36 1.87010 0.00002 0.00000 0.00199 0.00185 1.87195 A37 2.04327 0.00015 0.00000 0.00074 0.00074 2.04400 A38 2.12434 0.00002 0.00000 0.00093 0.00093 2.12527 A39 2.11522 -0.00017 0.00000 -0.00181 -0.00181 2.11340 A40 1.98745 -0.00004 0.00000 -0.00418 -0.00383 1.98362 A41 1.78448 -0.00010 0.00000 0.00828 0.00766 1.79214 A42 1.89494 0.00002 0.00000 0.00048 0.00051 1.89545 A43 1.97452 0.00022 0.00000 0.00204 0.00229 1.97682 A44 1.88823 -0.00001 0.00000 -0.00072 -0.00086 1.88737 A45 1.93207 -0.00010 0.00000 -0.00588 -0.00577 1.92630 A46 2.04472 -0.00020 0.00000 -0.00129 -0.00129 2.04343 A47 1.97625 0.00007 0.00000 0.00060 0.00085 1.97710 A48 2.00350 0.00004 0.00000 -0.00505 -0.00481 1.99869 A49 1.83892 -0.00003 0.00000 -0.00438 -0.00484 1.83408 D1 -3.12755 0.00002 0.00000 -0.00573 -0.00582 -3.13337 D2 1.04287 -0.00002 0.00000 0.00364 0.00374 1.04660 D3 -1.05473 -0.00000 0.00000 -0.00552 -0.00562 -1.06035 D4 3.11568 -0.00005 0.00000 0.00385 0.00394 3.11962 D5 1.04392 0.00001 0.00000 -0.00455 -0.00465 1.03927 D6 -1.06885 -0.00004 0.00000 0.00482 0.00491 -1.06393 D7 0.00198 0.00003 0.00000 0.00269 0.00269 0.00468 D8 3.12627 0.00005 0.00000 0.00576 0.00577 3.13204 D9 -3.13800 0.00001 0.00000 0.00128 0.00127 -3.13673 D10 -0.01371 0.00003 0.00000 0.00434 0.00435 -0.00936 D11 -0.00608 -0.00007 0.00000 -0.00399 -0.00399 -0.01007 D12 3.13977 -0.00002 0.00000 -0.00070 -0.00070 3.13908 D13 3.13392 -0.00005 0.00000 -0.00258 -0.00258 3.13134 D14 -0.00342 -0.00001 0.00000 0.00071 0.00072 -0.00270 D15 0.00600 0.00001 0.00000 0.00000 0.00000 0.00600 D16 -3.10704 0.00002 0.00000 0.00540 0.00540 -3.10164 D17 -3.11859 -0.00001 0.00000 -0.00307 -0.00307 -3.12166 D18 0.05155 0.00000 0.00000 0.00232 0.00233 0.05388 D19 0.00139 0.00005 0.00000 0.00225 0.00225 0.00364 D20 3.13889 0.00001 0.00000 -0.00091 -0.00091 3.13798 D21 -0.01138 -0.00003 0.00000 -0.00185 -0.00185 -0.01323 D22 3.10182 -0.00004 0.00000 -0.00717 -0.00716 3.09466 D23 3.12748 0.00002 0.00000 0.00073 0.00073 3.12821 D24 -0.04250 0.00001 0.00000 -0.00459 -0.00459 -0.04709 D25 0.00767 -0.00000 0.00000 0.00075 0.00075 0.00842 D26 -3.13128 -0.00005 0.00000 -0.00174 -0.00174 -3.13302 D27 0.15463 -0.00016 0.00000 -0.08861 -0.08862 0.06601 D28 2.27885 -0.00004 0.00000 -0.09195 -0.09207 2.18678 D29 -1.89628 0.00001 0.00000 -0.09460 -0.09449 -1.99076 D30 -1.93983 -0.00021 0.00000 -0.09805 -0.09794 -2.03777 D31 0.18439 -0.00008 0.00000 -0.10139 -0.10139 0.08300 D32 2.29245 -0.00003 0.00000 -0.10404 -0.10381 2.18865 D33 2.25269 -0.00022 0.00000 -0.10190 -0.10202 2.15067 D34 -1.90627 -0.00010 0.00000 -0.10524 -0.10547 -2.01175 D35 0.20179 -0.00004 0.00000 -0.10789 -0.10789 0.09390 D36 0.30185 0.00004 0.00000 0.08133 0.08130 0.38315 D37 2.40525 -0.00005 0.00000 0.08089 0.08081 2.48606 D38 -1.78347 0.00005 0.00000 0.08448 0.08458 -1.69890 D39 2.41305 -0.00000 0.00000 0.09101 0.09086 2.50391 D40 -1.76673 -0.00010 0.00000 0.09056 0.09037 -1.67636 D41 0.32772 0.00000 0.00000 0.09415 0.09414 0.42186 D42 -1.78634 -0.00008 0.00000 0.09083 0.09091 -1.69543 D43 0.31707 -0.00017 0.00000 0.09039 0.09042 0.40748 D44 2.41152 -0.00008 0.00000 0.09397 0.09419 2.50571 D45 -2.68864 -0.00004 0.00000 0.05916 0.05918 -2.62946 D46 -0.55258 0.00014 0.00000 0.06488 0.06497 -0.48761 D47 1.48999 -0.00002 0.00000 0.06245 0.06239 1.55238 D48 1.44793 0.00000 0.00000 0.05948 0.05960 1.50752 D49 -2.69920 0.00018 0.00000 0.06520 0.06539 -2.63381 D50 -0.65663 0.00002 0.00000 0.06278 0.06281 -0.59382 D51 -0.62199 -0.00003 0.00000 0.06378 0.06368 -0.55831 D52 1.51406 0.00015 0.00000 0.06950 0.06948 1.58355 D53 -2.72655 -0.00001 0.00000 0.06708 0.06690 -2.65965 D54 -2.88018 -0.00005 0.00000 -0.03336 -0.03327 -2.91345 D55 -0.67689 0.00002 0.00000 -0.04259 -0.04234 -0.71923 D56 1.26445 -0.00009 0.00000 -0.03226 -0.03219 1.23226 D57 -2.81545 -0.00001 0.00000 -0.04150 -0.04125 -2.85670 D58 -0.80656 -0.00011 0.00000 -0.03573 -0.03588 -0.84244 D59 1.39673 -0.00003 0.00000 -0.04497 -0.04494 1.35179 D60 1.28553 0.00003 0.00000 0.03493 0.03474 1.32028 D61 -0.74224 0.00003 0.00000 0.02567 0.02587 -0.71636 D62 -2.88934 0.00002 0.00000 0.03233 0.03232 -2.85701 D63 -1.82634 0.00003 0.00000 0.04050 0.04031 -1.78603 D64 2.42908 0.00004 0.00000 0.03124 0.03144 2.46052 D65 0.28198 0.00003 0.00000 0.03790 0.03789 0.31987 D66 2.95477 -0.00012 0.00000 -0.02124 -0.02140 2.93337 D67 0.76834 -0.00021 0.00000 -0.01534 -0.01569 0.75264 D68 -1.18358 -0.00011 0.00000 -0.01984 -0.01981 -1.20339 D69 2.91317 -0.00020 0.00000 -0.01393 -0.01410 2.89907 D70 0.93905 -0.00004 0.00000 -0.02365 -0.02353 0.91552 D71 -1.24738 -0.00013 0.00000 -0.01774 -0.01782 -1.26521 Item Value Threshold Converged? Maximum Force 0.000729 0.002500 YES RMS Force 0.000149 0.001667 YES Maximum Displacement 0.216585 0.010000 NO RMS Displacement 0.043131 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.674077 0.000000 3 C 3.524000 1.392415 0.000000 4 C 5.297057 1.396461 2.398020 0.000000 5 C 4.027546 2.716183 2.388003 2.282931 0.000000 6 C 3.710744 5.706750 4.357689 6.404960 4.867525 7 C 3.710543 4.530529 3.292545 5.059546 3.513202 8 C 2.436234 5.658297 4.271896 6.389804 4.839950 9 C 3.080828 2.407809 1.399685 2.743021 1.399346 10 C 2.458620 3.811218 2.545494 4.254593 2.536765 11 N 5.057413 2.407826 2.801621 1.337991 1.338351 12 N 1.453597 4.324435 2.971110 5.063065 3.701787 13 H 1.094053 3.943574 3.013016 4.514510 3.569254 14 H 1.095476 5.363008 4.236025 6.133692 5.067213 15 H 1.108298 5.389885 4.292502 5.786038 4.207827 16 H 5.339507 1.086892 2.163494 2.160074 3.802320 17 H 3.378409 2.168046 1.087090 3.397702 3.378838 18 H 6.297349 2.163713 3.393363 1.089663 3.255521 19 H 4.278195 3.806989 3.384040 3.254767 1.091231 20 H 4.462134 6.651515 5.328456 7.230431 5.506735 21 H 4.313183 5.920221 4.608194 6.784844 5.538289 22 H 4.514454 5.061858 3.979013 5.340326 3.609716 23 H 4.237256 4.055925 2.924365 4.735114 3.656096 24 H 2.791165 6.220960 4.849673 7.100175 5.753175 25 H 2.635290 6.340886 4.991437 6.900970 5.102502 26 H 2.683608 4.537240 3.417304 4.698473 2.610177 6 7 8 9 10 6 C 0.000000 7 C 1.553008 0.000000 8 C 1.541317 2.441615 0.000000 9 C 3.784260 2.563698 3.706023 0.000000 10 C 2.457507 1.549512 2.327966 1.513292 0.000000 11 N 6.082001 4.676428 6.077228 2.424466 3.794046 12 N 2.376916 2.357948 1.463241 2.491138 1.469425 13 H 4.464746 4.139007 3.379816 2.762498 2.723992 14 H 4.126271 4.440686 2.696512 4.037951 3.393919 15 H 4.031193 4.056156 2.740488 3.543535 2.777183 16 H 6.380385 5.315241 6.327135 3.402998 4.704349 17 H 4.020330 3.278822 3.888093 2.152557 2.751264 18 H 7.473813 6.110893 7.471771 3.832294 5.343168 19 H 4.963137 3.668808 4.945249 2.157678 2.741612 20 H 1.093933 2.216737 2.188209 4.594386 3.199357 21 H 1.093913 2.191557 2.187688 4.343271 3.227328 22 H 2.227572 1.094088 3.251758 3.049543 2.196778 23 H 2.192644 1.094209 3.145899 2.629466 2.174088 24 H 2.219141 3.353036 1.096146 4.530054 3.291497 25 H 2.185882 3.009049 1.108665 4.186385 2.734583 26 H 2.931171 2.175148 2.682790 2.137501 1.110287 11 12 13 14 15 11 N 0.000000 12 N 4.845075 0.000000 13 H 4.388698 2.098593 0.000000 14 H 6.034153 2.092848 1.772447 0.000000 15 H 5.308129 2.141440 1.783940 1.782942 0.000000 16 H 3.379015 5.015709 4.582427 5.871897 6.163410 17 H 3.888596 2.698530 3.040632 3.855467 4.325630 18 H 2.064121 6.130946 5.446995 7.097004 6.778244 19 H 2.062428 4.010320 3.985188 5.368859 4.180759 20 H 6.765652 3.267194 5.294495 4.875749 4.557570 21 H 6.650763 2.951075 5.016803 4.549191 4.819607 22 H 4.754942 3.285645 4.916736 5.331692 4.658673 23 H 4.604315 2.856261 4.496005 4.894965 4.788169 24 H 6.928872 2.113291 3.760572 2.602319 3.229427 25 H 6.401396 2.129221 3.660222 2.946141 2.467934 26 H 3.944954 2.127831 3.016465 3.698109 2.535250 16 17 18 19 20 16 H 0.000000 17 H 2.520111 0.000000 18 H 2.498774 4.314068 0.000000 19 H 4.892670 4.291397 4.120537 0.000000 20 H 7.378856 5.078369 8.297283 5.410710 0.000000 21 H 6.438314 4.061344 7.818037 5.784949 1.762110 22 H 5.923057 4.170695 6.346419 3.515931 2.410420 23 H 4.703711 2.805607 5.728633 4.065381 2.971907 24 H 6.752712 4.257481 8.159829 5.948410 2.810365 25 H 7.103089 4.771155 7.984585 4.982130 2.356330 26 H 5.517161 3.781878 5.755555 2.364582 3.356583 21 22 23 24 25 21 H 0.000000 22 H 2.926698 0.000000 23 H 2.325436 1.762282 0.000000 24 H 2.407322 4.229720 3.860290 0.000000 25 H 3.032845 3.543818 3.920853 1.775279 0.000000 26 H 3.900717 2.378626 3.039589 3.731728 2.624010 26 26 H 0.000000 Framework group C1[X(C10H14N2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390556 2.092600 -0.438571 2 6 0 -2.572919 0.307896 1.279769 3 6 0 -1.198159 0.237667 1.070188 4 6 0 -3.427451 -0.007455 0.221265 5 6 0 -1.670163 -0.419029 -1.176704 6 6 0 2.861516 -1.205043 0.416678 7 6 0 1.382089 -1.575164 0.123182 8 6 0 2.953378 0.292757 0.064804 9 6 0 -0.718579 -0.139229 -0.189602 10 6 0 0.761829 -0.284090 -0.467913 11 7 0 -2.994786 -0.364709 -0.993391 12 7 0 1.574261 0.774822 0.146799 13 1 0 0.346542 2.405114 -0.342022 14 1 0 2.014041 2.820218 0.092378 15 1 0 1.663905 2.126025 -1.512111 16 1 0 -2.978421 0.601469 2.244506 17 1 0 -0.490878 0.481533 1.858888 18 1 0 -4.508425 0.034977 0.351877 19 1 0 -1.340290 -0.704441 -2.176958 20 1 0 3.567600 -1.793580 -0.176415 21 1 0 3.099212 -1.377206 1.470484 22 1 0 1.272278 -2.418531 -0.565078 23 1 0 0.859844 -1.839837 1.047575 24 1 0 3.599970 0.862105 0.742520 25 1 0 3.358370 0.418951 -0.959497 26 1 0 0.907351 -0.293051 -1.568586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0464194 0.5760536 0.5418529 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.3094931916 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -498.985680622 A.U. after 11 cycles Convg = 0.7651D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000607848 RMS 0.000118839 Step number 11 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 4.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00033 0.00315 0.00548 0.00782 0.01502 Eigenvalues --- 0.01909 0.01949 0.01963 0.01996 0.02008 Eigenvalues --- 0.02067 0.02206 0.02274 0.02501 0.03358 Eigenvalues --- 0.04663 0.04814 0.05172 0.05286 0.05503 Eigenvalues --- 0.05905 0.06470 0.06840 0.06962 0.06980 Eigenvalues --- 0.07107 0.07347 0.08359 0.09565 0.10539 Eigenvalues --- 0.13498 0.15494 0.15907 0.15999 0.16012 Eigenvalues --- 0.16038 0.16080 0.16276 0.16454 0.19037 Eigenvalues --- 0.20951 0.22036 0.23630 0.24290 0.24872 Eigenvalues --- 0.26156 0.26993 0.28717 0.31375 0.33063 Eigenvalues --- 0.33836 0.33948 0.34232 0.34279 0.34325 Eigenvalues --- 0.34389 0.34439 0.34463 0.34556 0.34633 Eigenvalues --- 0.34670 0.35503 0.40331 0.41668 0.43204 Eigenvalues --- 0.43856 0.44015 0.44083 0.44196 0.46358 Eigenvalues --- 0.53042 0.543331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.051 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.07253 -0.07253 Cosine: 0.727 > 0.500 Length: 1.444 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01103280 RMS(Int)= 0.00008044 Iteration 2 RMS(Cart)= 0.00009849 RMS(Int)= 0.00002724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002724 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74690 0.00003 0.00007 -0.00006 0.00001 2.74691 R2 2.06746 -0.00000 0.00000 0.00002 0.00002 2.06748 R3 2.07015 -0.00001 -0.00000 0.00001 0.00000 2.07015 R4 2.09438 -0.00016 -0.00000 -0.00040 -0.00040 2.09398 R5 2.63128 -0.00011 0.00003 -0.00026 -0.00023 2.63106 R6 2.63893 0.00013 -0.00008 0.00015 0.00007 2.63900 R7 2.05393 -0.00031 0.00008 -0.00038 -0.00030 2.05363 R8 2.64502 0.00016 -0.00004 0.00025 0.00022 2.64524 R9 2.05430 -0.00037 0.00007 -0.00052 -0.00045 2.05386 R10 2.52844 -0.00001 0.00009 0.00011 0.00020 2.52864 R11 2.05916 -0.00038 0.00010 -0.00047 -0.00037 2.05880 R12 2.64438 -0.00004 0.00004 -0.00008 -0.00004 2.64434 R13 2.52912 0.00021 -0.00004 0.00031 0.00027 2.52938 R14 2.06213 -0.00039 0.00014 -0.00042 -0.00027 2.06185 R15 2.93476 -0.00061 0.00022 -0.00184 -0.00164 2.93312 R16 2.91267 -0.00009 -0.00062 -0.00124 -0.00185 2.91081 R17 2.06723 0.00010 0.00002 0.00032 0.00033 2.06757 R18 2.06720 0.00006 0.00001 0.00017 0.00018 2.06737 R19 2.92815 0.00052 0.00042 0.00264 0.00305 2.93120 R20 2.06753 -0.00002 -0.00001 -0.00009 -0.00011 2.06742 R21 2.06775 -0.00001 -0.00002 -0.00000 -0.00002 2.06774 R22 2.76513 0.00019 0.00002 0.00044 0.00047 2.76560 R23 2.07142 -0.00006 -0.00003 -0.00017 -0.00020 2.07121 R24 2.09507 0.00002 0.00007 0.00014 0.00021 2.09528 R25 2.85971 -0.00008 0.00015 0.00014 0.00030 2.86000 R26 2.77681 -0.00024 0.00006 -0.00085 -0.00078 2.77603 R27 2.09814 -0.00019 -0.00005 -0.00055 -0.00061 2.09753 A1 1.92199 -0.00005 -0.00007 -0.00049 -0.00056 1.92143 A2 1.91244 -0.00007 0.00003 -0.00031 -0.00028 1.91216 A3 1.96735 0.00003 -0.00003 0.00010 0.00007 1.96742 A4 1.88664 0.00005 0.00003 0.00031 0.00034 1.88698 A5 1.88833 0.00001 -0.00001 0.00008 0.00007 1.88840 A6 1.88501 0.00004 0.00006 0.00034 0.00039 1.88540 A7 2.06996 0.00002 0.00004 0.00014 0.00017 2.07013 A8 2.11248 0.00009 0.00001 0.00056 0.00056 2.11304 A9 2.10075 -0.00011 -0.00004 -0.00070 -0.00074 2.10001 A10 2.07984 0.00002 -0.00008 -0.00021 -0.00029 2.07956 A11 2.11982 -0.00002 0.00026 0.00054 0.00079 2.12061 A12 2.08344 0.00000 -0.00017 -0.00034 -0.00051 2.08293 A13 2.15380 -0.00006 0.00005 0.00003 0.00008 2.15388 A14 2.10296 0.00000 0.00002 -0.00000 0.00001 2.10297 A15 2.02640 0.00005 -0.00007 -0.00000 -0.00007 2.02632 A16 2.17525 -0.00011 0.00003 -0.00022 -0.00019 2.17506 A17 2.08670 0.00010 -0.00001 0.00044 0.00043 2.08713 A18 2.02123 0.00000 -0.00002 -0.00022 -0.00024 2.02099 A19 1.81855 0.00022 -0.00012 0.00165 0.00138 1.81993 A20 1.96513 -0.00011 0.00045 -0.00183 -0.00133 1.96379 A21 1.93002 -0.00008 -0.00024 0.00029 0.00009 1.93010 A22 1.93967 -0.00001 0.00042 0.00102 0.00149 1.94116 A23 1.93897 -0.00009 -0.00066 -0.00143 -0.00204 1.93693 A24 1.87273 0.00007 0.00013 0.00026 0.00036 1.87309 A25 1.82848 -0.00003 0.00032 0.00105 0.00122 1.82970 A26 1.98036 -0.00009 -0.00002 -0.00290 -0.00288 1.97748 A27 1.93121 -0.00001 0.00005 0.00135 0.00144 1.93265 A28 1.94134 0.00006 -0.00037 -0.00162 -0.00193 1.93941 A29 1.91002 0.00003 0.00019 0.00169 0.00191 1.91193 A30 1.87243 0.00004 -0.00015 0.00057 0.00040 1.87283 A31 1.82470 -0.00009 -0.00044 -0.00119 -0.00173 1.82297 A32 1.98095 0.00013 0.00008 0.00102 0.00114 1.98209 A33 1.92123 0.00001 0.00007 0.00074 0.00082 1.92205 A34 1.92858 -0.00008 0.00017 -0.00260 -0.00240 1.92618 A35 1.93753 0.00004 -0.00002 0.00160 0.00161 1.93914 A36 1.87195 -0.00000 0.00013 0.00047 0.00058 1.87253 A37 2.04400 0.00004 0.00005 0.00031 0.00036 2.04436 A38 2.12527 -0.00009 0.00007 -0.00028 -0.00021 2.12505 A39 2.11340 0.00005 -0.00013 0.00004 -0.00009 2.11331 A40 1.98362 0.00021 -0.00028 0.00049 0.00025 1.98388 A41 1.79214 -0.00009 0.00056 0.00121 0.00168 1.79381 A42 1.89545 -0.00008 0.00004 -0.00049 -0.00044 1.89500 A43 1.97682 -0.00011 0.00017 -0.00177 -0.00157 1.97525 A44 1.88737 -0.00001 -0.00006 -0.00027 -0.00035 1.88702 A45 1.92630 0.00008 -0.00042 0.00094 0.00054 1.92684 A46 2.04343 0.00008 -0.00009 -0.00003 -0.00012 2.04331 A47 1.97710 -0.00003 0.00006 0.00082 0.00090 1.97800 A48 1.99869 0.00005 -0.00035 0.00081 0.00049 1.99918 A49 1.83408 0.00005 -0.00035 0.00303 0.00262 1.83670 D1 -3.13337 0.00004 -0.00042 0.00220 0.00176 -3.13161 D2 1.04660 -0.00003 0.00027 -0.00313 -0.00284 1.04376 D3 -1.06035 0.00003 -0.00041 0.00209 0.00168 -1.05868 D4 3.11962 -0.00004 0.00029 -0.00323 -0.00293 3.11669 D5 1.03927 0.00004 -0.00034 0.00237 0.00203 1.04130 D6 -1.06393 -0.00003 0.00036 -0.00295 -0.00258 -1.06652 D7 0.00468 -0.00003 0.00020 -0.00121 -0.00102 0.00366 D8 3.13204 -0.00006 0.00042 -0.00203 -0.00161 3.13043 D9 -3.13673 0.00000 0.00009 0.00002 0.00011 -3.13662 D10 -0.00936 -0.00003 0.00032 -0.00080 -0.00048 -0.00984 D11 -0.01007 0.00006 -0.00029 0.00237 0.00208 -0.00799 D12 3.13908 -0.00004 -0.00005 -0.00178 -0.00183 3.13724 D13 3.13134 0.00003 -0.00019 0.00115 0.00096 3.13230 D14 -0.00270 -0.00007 0.00005 -0.00301 -0.00295 -0.00565 D15 0.00600 -0.00002 0.00000 -0.00063 -0.00063 0.00538 D16 -3.10164 -0.00007 0.00039 -0.00291 -0.00251 -3.10415 D17 -3.12166 0.00001 -0.00022 0.00016 -0.00006 -3.12172 D18 0.05388 -0.00004 0.00017 -0.00212 -0.00195 0.05193 D19 0.00364 -0.00004 0.00016 -0.00145 -0.00129 0.00235 D20 3.13798 0.00005 -0.00007 0.00253 0.00247 3.14045 D21 -0.01323 0.00004 -0.00013 0.00163 0.00149 -0.01174 D22 3.09466 0.00009 -0.00052 0.00388 0.00337 3.09802 D23 3.12821 -0.00004 0.00005 -0.00231 -0.00226 3.12595 D24 -0.04709 0.00000 -0.00033 -0.00006 -0.00039 -0.04748 D25 0.00842 -0.00001 0.00005 -0.00061 -0.00055 0.00787 D26 -3.13302 0.00007 -0.00013 0.00320 0.00307 -3.12995 D27 0.06601 -0.00003 -0.00643 -0.01157 -0.01801 0.04800 D28 2.18678 -0.00003 -0.00668 -0.01453 -0.02123 2.16555 D29 -1.99076 -0.00004 -0.00685 -0.01483 -0.02167 -2.01244 D30 -2.03777 -0.00010 -0.00710 -0.01287 -0.01996 -2.05773 D31 0.08300 -0.00010 -0.00735 -0.01582 -0.02318 0.05982 D32 2.18865 -0.00011 -0.00753 -0.01612 -0.02362 2.16502 D33 2.15067 -0.00005 -0.00740 -0.01216 -0.01958 2.13109 D34 -2.01175 -0.00005 -0.00765 -0.01512 -0.02280 -2.03455 D35 0.09390 -0.00006 -0.00783 -0.01542 -0.02324 0.07066 D36 0.38315 -0.00006 0.00590 0.00608 0.01197 0.39512 D37 2.48606 -0.00015 0.00586 0.00268 0.00853 2.49460 D38 -1.69890 -0.00005 0.00613 0.00450 0.01064 -1.68826 D39 2.50391 -0.00006 0.00659 0.00544 0.01201 2.51592 D40 -1.67636 -0.00015 0.00655 0.00204 0.00857 -1.66779 D41 0.42186 -0.00006 0.00683 0.00385 0.01068 0.43254 D42 -1.69543 -0.00004 0.00659 0.00549 0.01209 -1.68334 D43 0.40748 -0.00013 0.00656 0.00209 0.00866 0.41614 D44 2.50571 -0.00004 0.00683 0.00391 0.01076 2.51647 D45 -2.62946 0.00010 0.00429 0.01387 0.01816 -2.61130 D46 -0.48761 0.00003 0.00471 0.01278 0.01750 -0.47011 D47 1.55238 0.00004 0.00453 0.01424 0.01875 1.57113 D48 1.50752 0.00019 0.00432 0.01763 0.02197 1.52949 D49 -2.63381 0.00012 0.00474 0.01655 0.02131 -2.61250 D50 -0.59382 0.00013 0.00456 0.01800 0.02256 -0.57126 D51 -0.55831 0.00009 0.00462 0.01685 0.02146 -0.53685 D52 1.58355 0.00002 0.00504 0.01576 0.02080 1.60434 D53 -2.65965 0.00003 0.00485 0.01722 0.02205 -2.63760 D54 -2.91345 -0.00003 -0.00241 -0.00250 -0.00490 -2.91835 D55 -0.71923 0.00004 -0.00307 0.00123 -0.00180 -0.72102 D56 1.23226 -0.00008 -0.00233 -0.00158 -0.00391 1.22835 D57 -2.85670 -0.00001 -0.00299 0.00215 -0.00081 -2.85751 D58 -0.84244 -0.00005 -0.00260 -0.00151 -0.00412 -0.84656 D59 1.35179 0.00002 -0.00326 0.00223 -0.00102 1.35077 D60 1.32028 -0.00004 0.00252 -0.00054 0.00195 1.32223 D61 -0.71636 0.00000 0.00188 -0.00120 0.00071 -0.71566 D62 -2.85701 -0.00001 0.00234 -0.00103 0.00131 -2.85571 D63 -1.78603 -0.00009 0.00292 -0.00291 -0.00002 -1.78604 D64 2.46052 -0.00005 0.00228 -0.00357 -0.00126 2.45925 D65 0.31987 -0.00007 0.00275 -0.00341 -0.00066 0.31920 D66 2.93337 -0.00007 -0.00155 -0.00485 -0.00642 2.92695 D67 0.75264 -0.00009 -0.00114 -0.00868 -0.00985 0.74279 D68 -1.20339 0.00007 -0.00144 -0.00443 -0.00587 -1.20925 D69 2.89907 0.00005 -0.00102 -0.00826 -0.00930 2.88977 D70 0.91552 0.00003 -0.00171 -0.00532 -0.00701 0.90851 D71 -1.26521 0.00001 -0.00129 -0.00915 -0.01045 -1.27565 Item Value Threshold Converged? Maximum Force 0.000608 0.002500 YES RMS Force 0.000119 0.001667 YES Maximum Displacement 0.050600 0.010000 NO RMS Displacement 0.011026 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.675678 0.000000 3 C 3.526842 1.392295 0.000000 4 C 5.296807 1.396499 2.398074 0.000000 5 C 4.027793 2.716328 2.388347 2.283061 0.000000 6 C 3.709840 5.695948 4.346411 6.399412 4.868975 7 C 3.712388 4.533311 3.294879 5.062847 3.514709 8 C 2.437171 5.653267 4.266862 6.387608 4.842460 9 C 3.082710 2.407604 1.399801 2.742837 1.399323 10 C 2.458662 3.811151 2.545580 4.254658 2.536816 11 N 5.056922 2.408004 2.801944 1.338097 1.338493 12 N 1.453602 4.321388 2.968747 5.059853 3.700085 13 H 1.094064 3.947360 3.018783 4.513476 3.566039 14 H 1.095477 5.360173 4.234862 6.129569 5.065680 15 H 1.108089 5.396237 4.298826 5.791706 4.213680 16 H 5.341818 1.086733 2.163591 2.159527 3.802281 17 H 3.381936 2.168211 1.086854 3.397791 3.378683 18 H 6.297274 2.163593 3.393192 1.089468 3.255467 19 H 4.276668 3.806967 3.384336 3.254670 1.091087 20 H 4.467251 6.647693 5.323457 7.234787 5.520514 21 H 4.304729 5.891276 4.580106 6.762521 5.527278 22 H 4.508293 5.079809 3.993231 5.359623 3.621327 23 H 4.251282 4.057109 2.928605 4.731331 3.647278 24 H 2.788436 6.210178 4.839895 7.092305 5.751823 25 H 2.639672 6.341940 4.991663 6.905265 5.110601 26 H 2.681274 4.536419 3.416830 4.697638 2.609653 6 7 8 9 10 6 C 0.000000 7 C 1.552142 0.000000 8 C 1.540336 2.441470 0.000000 9 C 3.780789 2.565400 3.705872 0.000000 10 C 2.459251 1.551126 2.330175 1.513448 0.000000 11 N 6.081681 4.679097 6.078357 2.424450 3.794251 12 N 2.374733 2.360492 1.463490 2.489642 1.469013 13 H 4.462726 4.141345 3.380290 2.763486 2.722499 14 H 4.123857 4.442714 2.696603 4.037463 3.393637 15 H 4.033067 4.056024 2.742420 3.549463 2.778483 16 H 6.366862 5.318461 6.320576 3.402923 4.704521 17 H 4.003221 3.280233 3.879150 2.152150 2.750573 18 H 7.467476 6.113740 7.469186 3.831915 5.343029 19 H 4.970916 3.670629 4.951053 2.157801 2.741961 20 H 1.094110 2.215156 2.188541 4.600061 3.208848 21 H 1.094007 2.190925 2.185425 4.326852 3.221278 22 H 2.224738 1.094032 3.242015 3.059948 2.196776 23 H 2.192916 1.094200 3.156045 2.627261 2.176905 24 H 2.218977 3.355436 1.096039 4.526369 3.292088 25 H 2.185703 3.004077 1.108777 4.190834 2.737867 26 H 2.942608 2.175992 2.690994 2.137138 1.109967 11 12 13 14 15 11 N 0.000000 12 N 4.842628 0.000000 13 H 4.385148 2.098208 0.000000 14 H 6.030983 2.092656 1.772676 0.000000 15 H 5.313856 2.141328 1.783823 1.783028 0.000000 16 H 3.378732 5.012967 4.588320 5.869305 6.169974 17 H 3.888670 2.695893 3.049673 3.854875 4.330673 18 H 2.064009 6.127595 5.446351 7.092824 6.784433 19 H 2.062281 4.009079 3.978130 5.366787 4.184482 20 H 6.777638 3.269389 5.299227 4.877282 4.567600 21 H 6.636054 2.941766 5.005102 4.539568 4.815888 22 H 4.771345 3.282104 4.914165 5.325338 4.647291 23 H 4.596203 2.870857 4.509798 4.911718 4.797543 24 H 6.925191 2.111722 3.757375 2.598315 3.227910 25 H 6.408892 2.130669 3.664320 2.950082 2.473844 26 H 3.944371 2.127618 3.009707 3.697169 2.534803 16 17 18 19 20 16 H 0.000000 17 H 2.521048 0.000000 18 H 2.497954 4.314062 0.000000 19 H 4.892450 4.291152 4.120261 0.000000 20 H 7.370428 5.064534 8.300949 5.433340 0.000000 21 H 6.405245 4.026391 7.794114 5.782813 1.762560 22 H 5.941981 4.181807 6.366230 3.524069 2.404665 23 H 4.708052 2.816912 5.723634 4.054999 2.964690 24 H 6.739822 4.243872 8.151178 5.950958 2.808283 25 H 7.102581 4.766869 7.988969 4.993198 2.359761 26 H 5.516462 3.780735 5.754594 2.364447 3.380456 21 22 23 24 25 21 H 0.000000 22 H 2.931557 0.000000 23 H 2.325303 1.762486 0.000000 24 H 2.406920 4.223548 3.875874 0.000000 25 H 3.033856 3.524142 3.924151 1.775667 0.000000 26 H 3.905779 2.372133 3.037560 3.737788 2.634701 26 26 H 0.000000 Framework group C1[X(C10H14N2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391405 2.094511 -0.433996 2 6 0 -2.568932 0.299241 1.284929 3 6 0 -1.194811 0.228582 1.072130 4 6 0 -3.426217 -0.005874 0.225601 5 6 0 -1.672452 -0.411759 -1.178653 6 6 0 2.856909 -1.204209 0.422543 7 6 0 1.384615 -1.578641 0.104276 8 6 0 2.952555 0.292525 0.071435 9 6 0 -0.718602 -0.139813 -0.191576 10 6 0 0.761311 -0.281690 -0.474864 11 7 0 -2.996746 -0.355957 -0.992388 12 7 0 1.572541 0.773989 0.145980 13 1 0 0.346665 2.405717 -0.341018 14 1 0 2.011957 2.819557 0.103863 15 1 0 1.669913 2.133170 -1.505817 16 1 0 -2.972613 0.586304 2.252206 17 1 0 -0.485120 0.465941 1.860324 18 1 0 -4.506659 0.035574 0.359277 19 1 0 -1.345383 -0.688252 -2.182171 20 1 0 3.573787 -1.793524 -0.156999 21 1 0 3.076612 -1.373057 1.480879 22 1 0 1.292245 -2.409584 -0.601349 23 1 0 0.852021 -1.865235 1.016132 24 1 0 3.592817 0.862740 0.754239 25 1 0 3.364957 0.419180 -0.949970 26 1 0 0.903558 -0.281999 -1.575678 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0439973 0.5762176 0.5422810 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.3032902240 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -498.985701331 A.U. after 10 cycles Convg = 0.7457D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000307411 RMS 0.000063137 Step number 12 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 9.83D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00023 0.00384 0.00547 0.00605 0.01491 Eigenvalues --- 0.01826 0.01920 0.01955 0.01997 0.02009 Eigenvalues --- 0.02063 0.02229 0.02439 0.02512 0.03349 Eigenvalues --- 0.04682 0.04815 0.05201 0.05294 0.05506 Eigenvalues --- 0.05917 0.06481 0.06869 0.06979 0.06985 Eigenvalues --- 0.07111 0.07349 0.08358 0.09665 0.10546 Eigenvalues --- 0.13523 0.15414 0.15941 0.15986 0.16000 Eigenvalues --- 0.16033 0.16094 0.16344 0.16511 0.18977 Eigenvalues --- 0.21123 0.22042 0.23767 0.24460 0.24868 Eigenvalues --- 0.25976 0.27313 0.28471 0.31377 0.33118 Eigenvalues --- 0.33828 0.33888 0.34237 0.34322 0.34345 Eigenvalues --- 0.34384 0.34430 0.34462 0.34557 0.34619 Eigenvalues --- 0.34663 0.35765 0.40360 0.41614 0.43067 Eigenvalues --- 0.43605 0.43857 0.44056 0.44177 0.45792 Eigenvalues --- 0.52970 0.543021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.189 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.44645 -0.39874 -0.04770 Cosine: 0.614 > 0.500 Length: 2.026 GDIIS step was calculated using 3 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01335851 RMS(Int)= 0.00012092 Iteration 2 RMS(Cart)= 0.00014801 RMS(Int)= 0.00003840 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003840 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74691 -0.00000 0.00005 0.00007 0.00012 2.74703 R2 2.06748 0.00001 0.00001 -0.00001 0.00000 2.06748 R3 2.07015 -0.00001 -0.00000 -0.00004 -0.00004 2.07011 R4 2.09398 -0.00004 -0.00018 -0.00013 -0.00030 2.09368 R5 2.63106 -0.00005 -0.00008 -0.00022 -0.00030 2.63076 R6 2.63900 0.00012 -0.00002 0.00039 0.00037 2.63937 R7 2.05363 -0.00020 -0.00008 -0.00044 -0.00052 2.05311 R8 2.64524 0.00008 0.00007 0.00024 0.00031 2.64555 R9 2.05386 -0.00023 -0.00015 -0.00052 -0.00067 2.05318 R10 2.52864 -0.00013 0.00015 -0.00035 -0.00020 2.52844 R11 2.05880 -0.00026 -0.00010 -0.00058 -0.00068 2.05812 R12 2.64434 -0.00007 0.00000 -0.00023 -0.00023 2.64411 R13 2.52938 0.00014 0.00010 0.00034 0.00043 2.52982 R14 2.06185 -0.00031 -0.00003 -0.00072 -0.00075 2.06111 R15 2.93312 -0.00014 -0.00058 0.00020 -0.00041 2.93272 R16 2.91081 0.00006 -0.00123 -0.00018 -0.00142 2.90939 R17 2.06757 -0.00001 0.00016 -0.00009 0.00007 2.06763 R18 2.06737 0.00001 0.00009 0.00004 0.00012 2.06750 R19 2.93120 0.00021 0.00164 0.00156 0.00319 2.93440 R20 2.06742 0.00001 -0.00005 0.00003 -0.00003 2.06739 R21 2.06774 -0.00007 -0.00002 -0.00035 -0.00036 2.06737 R22 2.76560 -0.00003 0.00022 -0.00072 -0.00048 2.76512 R23 2.07121 0.00001 -0.00011 -0.00009 -0.00020 2.07102 R24 2.09528 -0.00004 0.00014 0.00015 0.00029 2.09557 R25 2.86000 -0.00005 0.00023 -0.00014 0.00009 2.86009 R26 2.77603 -0.00015 -0.00030 -0.00040 -0.00068 2.77535 R27 2.09753 -0.00005 -0.00030 -0.00020 -0.00051 2.09703 A1 1.92143 0.00001 -0.00030 0.00005 -0.00024 1.92119 A2 1.91216 -0.00001 -0.00010 -0.00027 -0.00037 1.91179 A3 1.96742 0.00003 0.00001 0.00019 0.00020 1.96762 A4 1.88698 -0.00001 0.00017 -0.00001 0.00016 1.88714 A5 1.88840 -0.00002 0.00003 -0.00000 0.00002 1.88842 A6 1.88540 -0.00000 0.00021 0.00003 0.00025 1.88565 A7 2.07013 -0.00001 0.00010 -0.00005 0.00005 2.07018 A8 2.11304 0.00003 0.00026 0.00025 0.00051 2.11355 A9 2.10001 -0.00002 -0.00036 -0.00020 -0.00055 2.09946 A10 2.07956 0.00006 -0.00018 0.00022 0.00004 2.07959 A11 2.12061 -0.00010 0.00052 -0.00060 -0.00008 2.12053 A12 2.08293 0.00004 -0.00034 0.00037 0.00003 2.08296 A13 2.15388 -0.00007 0.00007 -0.00024 -0.00017 2.15371 A14 2.10297 0.00000 0.00002 -0.00008 -0.00006 2.10291 A15 2.02632 0.00007 -0.00008 0.00030 0.00022 2.02655 A16 2.17506 -0.00005 -0.00007 -0.00015 -0.00022 2.17484 A17 2.08713 0.00003 0.00018 0.00020 0.00038 2.08751 A18 2.02099 0.00001 -0.00012 -0.00003 -0.00016 2.02083 A19 1.81993 -0.00001 0.00054 -0.00080 -0.00048 1.81945 A20 1.96379 0.00001 -0.00030 0.00087 0.00063 1.96443 A21 1.93010 -0.00001 -0.00012 -0.00031 -0.00037 1.92973 A22 1.94116 0.00001 0.00094 0.00090 0.00190 1.94306 A23 1.93693 0.00000 -0.00134 -0.00067 -0.00194 1.93499 A24 1.87309 -0.00000 0.00024 -0.00001 0.00020 1.87329 A25 1.82970 0.00001 0.00076 0.00059 0.00112 1.83082 A26 1.97748 -0.00002 -0.00130 -0.00121 -0.00245 1.97503 A27 1.93265 -0.00001 0.00068 0.00087 0.00160 1.93425 A28 1.93941 -0.00003 -0.00110 -0.00152 -0.00255 1.93687 A29 1.91193 0.00004 0.00097 0.00136 0.00239 1.91432 A30 1.87283 0.00001 0.00008 -0.00001 0.00004 1.87287 A31 1.82297 0.00001 -0.00106 -0.00185 -0.00305 1.81992 A32 1.98209 -0.00002 0.00056 0.00055 0.00117 1.98326 A33 1.92205 0.00002 0.00041 0.00044 0.00086 1.92291 A34 1.92618 0.00001 -0.00096 -0.00004 -0.00095 1.92523 A35 1.93914 -0.00002 0.00071 0.00063 0.00138 1.94052 A36 1.87253 0.00000 0.00035 0.00027 0.00060 1.87313 A37 2.04436 -0.00004 0.00020 -0.00013 0.00006 2.04443 A38 2.12505 -0.00004 -0.00005 -0.00037 -0.00042 2.12463 A39 2.11331 0.00008 -0.00013 0.00054 0.00041 2.11373 A40 1.98388 0.00012 -0.00007 0.00115 0.00114 1.98502 A41 1.79381 -0.00004 0.00111 -0.00007 0.00093 1.79474 A42 1.89500 -0.00005 -0.00017 -0.00094 -0.00110 1.89391 A43 1.97525 -0.00006 -0.00059 -0.00050 -0.00105 1.97420 A44 1.88702 -0.00002 -0.00020 -0.00021 -0.00043 1.88659 A45 1.92684 0.00006 -0.00003 0.00057 0.00056 1.92740 A46 2.04331 0.00010 -0.00011 0.00033 0.00022 2.04353 A47 1.97800 -0.00002 0.00044 0.00063 0.00111 1.97912 A48 1.99918 0.00000 -0.00001 0.00087 0.00090 2.00008 A49 1.83670 0.00005 0.00094 -0.00014 0.00072 1.83743 D1 -3.13161 0.00004 0.00051 0.00152 0.00202 -3.12959 D2 1.04376 -0.00002 -0.00109 0.00055 -0.00053 1.04323 D3 -1.05868 0.00002 0.00048 0.00138 0.00184 -1.05684 D4 3.11669 -0.00003 -0.00112 0.00040 -0.00071 3.11598 D5 1.04130 0.00003 0.00068 0.00136 0.00203 1.04333 D6 -1.06652 -0.00002 -0.00092 0.00038 -0.00052 -1.06704 D7 0.00366 0.00001 -0.00033 0.00064 0.00032 0.00398 D8 3.13043 -0.00001 -0.00044 -0.00019 -0.00064 3.12980 D9 -3.13662 0.00001 0.00011 0.00053 0.00064 -3.13597 D10 -0.00984 -0.00001 -0.00001 -0.00031 -0.00031 -0.01016 D11 -0.00799 -0.00002 0.00074 -0.00212 -0.00138 -0.00937 D12 3.13724 0.00003 -0.00085 0.00190 0.00105 3.13829 D13 3.13230 -0.00002 0.00030 -0.00200 -0.00170 3.13060 D14 -0.00565 0.00003 -0.00128 0.00201 0.00073 -0.00492 D15 0.00538 0.00002 -0.00028 0.00141 0.00113 0.00651 D16 -3.10415 -0.00000 -0.00086 0.00001 -0.00085 -3.10501 D17 -3.12172 0.00003 -0.00017 0.00224 0.00207 -3.11965 D18 0.05193 0.00001 -0.00076 0.00084 0.00008 0.05202 D19 0.00235 0.00001 -0.00047 0.00129 0.00082 0.00317 D20 3.14045 -0.00004 0.00106 -0.00256 -0.00151 3.13894 D21 -0.01174 -0.00003 0.00058 -0.00236 -0.00178 -0.01352 D22 3.09802 -0.00001 0.00116 -0.00099 0.00017 3.09819 D23 3.12595 0.00004 -0.00097 0.00268 0.00170 3.12765 D24 -0.04748 0.00006 -0.00039 0.00405 0.00366 -0.04382 D25 0.00787 0.00001 -0.00021 0.00102 0.00081 0.00868 D26 -3.12995 -0.00005 0.00129 -0.00385 -0.00256 -3.13251 D27 0.04800 0.00000 -0.01227 -0.01267 -0.02495 0.02305 D28 2.16555 -0.00004 -0.01387 -0.01483 -0.02873 2.13682 D29 -2.01244 -0.00004 -0.01418 -0.01505 -0.02923 -2.04166 D30 -2.05773 -0.00001 -0.01358 -0.01372 -0.02729 -2.08502 D31 0.05982 -0.00005 -0.01518 -0.01588 -0.03107 0.02875 D32 2.16502 -0.00005 -0.01550 -0.01610 -0.03156 2.13346 D33 2.13109 -0.00001 -0.01361 -0.01407 -0.02771 2.10338 D34 -2.03455 -0.00005 -0.01521 -0.01624 -0.03149 -2.06603 D35 0.07066 -0.00005 -0.01552 -0.01646 -0.03198 0.03867 D36 0.39512 -0.00003 0.00922 0.01225 0.02146 0.41658 D37 2.49460 -0.00003 0.00767 0.01129 0.01895 2.51354 D38 -1.68826 -0.00003 0.00879 0.01233 0.02113 -1.66712 D39 2.51592 -0.00002 0.00970 0.01328 0.02295 2.53887 D40 -1.66779 -0.00002 0.00814 0.01232 0.02043 -1.64736 D41 0.43254 -0.00001 0.00926 0.01336 0.02262 0.45516 D42 -1.68334 -0.00001 0.00974 0.01342 0.02316 -1.66018 D43 0.41614 -0.00001 0.00818 0.01246 0.02065 0.43678 D44 2.51647 -0.00001 0.00930 0.01350 0.02283 2.53930 D45 -2.61130 0.00004 0.01093 0.00876 0.01969 -2.59162 D46 -0.47011 0.00001 0.01091 0.00873 0.01965 -0.45046 D47 1.57113 0.00003 0.01135 0.00894 0.02027 1.59140 D48 1.52949 0.00007 0.01265 0.01071 0.02338 1.55287 D49 -2.61250 0.00003 0.01263 0.01068 0.02334 -2.58916 D50 -0.57126 0.00006 0.01307 0.01089 0.02396 -0.54729 D51 -0.53685 0.00005 0.01262 0.01079 0.02339 -0.51346 D52 1.60434 0.00002 0.01260 0.01076 0.02335 1.62769 D53 -2.63760 0.00004 0.01304 0.01097 0.02397 -2.61363 D54 -2.91835 -0.00003 -0.00378 -0.00900 -0.01276 -2.93111 D55 -0.72102 -0.00001 -0.00282 -0.00760 -0.01036 -0.73139 D56 1.22835 -0.00002 -0.00328 -0.00853 -0.01181 1.21654 D57 -2.85751 0.00001 -0.00233 -0.00713 -0.00942 -2.86692 D58 -0.84656 -0.00001 -0.00355 -0.00924 -0.01282 -0.85938 D59 1.35077 0.00002 -0.00260 -0.00784 -0.01042 1.34035 D60 1.32223 -0.00003 0.00253 -0.00721 -0.00472 1.31751 D61 -0.71566 -0.00002 0.00155 -0.00757 -0.00598 -0.72164 D62 -2.85571 -0.00004 0.00213 -0.00781 -0.00569 -2.86139 D63 -1.78604 -0.00005 0.00191 -0.00866 -0.00678 -1.79282 D64 2.45925 -0.00004 0.00094 -0.00902 -0.00804 2.45122 D65 0.31920 -0.00006 0.00151 -0.00925 -0.00774 0.31146 D66 2.92695 -0.00001 -0.00389 0.00045 -0.00345 2.92350 D67 0.74279 -0.00002 -0.00515 -0.00082 -0.00601 0.73678 D68 -1.20925 0.00008 -0.00356 0.00153 -0.00203 -1.21128 D69 2.88977 0.00006 -0.00482 0.00026 -0.00459 2.88518 D70 0.90851 0.00005 -0.00425 0.00132 -0.00291 0.90560 D71 -1.27565 0.00003 -0.00551 0.00005 -0.00547 -1.28113 Item Value Threshold Converged? Maximum Force 0.000307 0.002500 YES RMS Force 0.000063 0.001667 YES Maximum Displacement 0.071315 0.010000 NO RMS Displacement 0.013350 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.678973 0.000000 3 C 3.532052 1.392136 0.000000 4 C 5.296549 1.396694 2.398138 0.000000 5 C 4.022998 2.716492 2.388434 2.283318 0.000000 6 C 3.708934 5.683115 4.332827 6.393500 4.873158 7 C 3.714340 4.534130 3.294617 5.066055 3.520402 8 C 2.437907 5.650168 4.264009 6.385718 4.842098 9 C 3.083400 2.407637 1.399967 2.742957 1.399203 10 C 2.459122 3.811011 2.545465 4.254865 2.537050 11 N 5.052943 2.407973 2.801869 1.337991 1.338722 12 N 1.453668 4.320694 2.969108 5.058096 3.696960 13 H 1.094065 3.952702 3.026712 4.513160 3.559081 14 H 1.095454 5.361976 4.238597 6.127839 5.060211 15 H 1.107928 5.401334 4.305102 5.793699 4.210606 16 H 5.346856 1.086458 2.163522 2.159138 3.802149 17 H 3.390945 2.167721 1.086497 3.397505 3.378395 18 H 6.296004 2.163434 3.392860 1.089109 3.255464 19 H 4.270069 3.806745 3.384213 3.254425 1.090691 20 H 4.477039 6.643035 5.317425 7.241134 5.541460 21 H 4.289592 5.854233 4.543522 6.734870 5.515736 22 H 4.501876 5.095793 4.004703 5.379281 3.638981 23 H 4.265636 4.055906 2.929816 4.727383 3.643480 24 H 2.783036 6.207795 4.838480 7.089907 5.749974 25 H 2.647075 6.340371 4.989983 6.903750 5.107926 26 H 2.681166 4.536276 3.416947 4.697293 2.608404 6 7 8 9 10 6 C 0.000000 7 C 1.551926 0.000000 8 C 1.539584 2.440251 0.000000 9 C 3.777624 2.567818 3.704807 0.000000 10 C 2.461483 1.552815 2.330333 1.513494 0.000000 11 N 6.083045 4.684368 6.077527 2.424406 3.794554 12 N 2.371127 2.362432 1.463237 2.488519 1.468654 13 H 4.460189 4.144132 3.380594 2.764289 2.722792 14 H 4.119515 4.444125 2.696476 4.037142 3.393618 15 H 4.038298 4.057114 2.744444 3.551680 2.779540 16 H 6.349954 5.318390 6.316922 3.402899 4.704349 17 H 3.982430 3.277435 3.875285 2.152025 2.750165 18 H 7.460984 6.116998 7.466718 3.831681 5.342902 19 H 4.982344 3.677301 4.952388 2.157602 2.742521 20 H 1.094145 2.215438 2.189263 4.609102 3.222623 21 H 1.094072 2.190511 2.183408 4.306311 3.211954 22 H 2.222813 1.094016 3.228494 3.071333 2.196423 23 H 2.193741 1.094007 3.168283 2.626304 2.180003 24 H 2.219041 3.359814 1.095935 4.525449 3.292744 25 H 2.185786 2.992570 1.108930 4.188437 2.733822 26 H 2.954794 2.176448 2.694427 2.136657 1.109698 11 12 13 14 15 11 N 0.000000 12 N 4.839720 0.000000 13 H 4.379254 2.098092 0.000000 14 H 6.025819 2.092430 1.772760 0.000000 15 H 5.311983 2.141400 1.783707 1.783038 0.000000 16 H 3.378224 5.012979 4.596242 5.873051 6.176560 17 H 3.888227 2.698108 3.062722 3.862864 4.339443 18 H 2.063765 6.125197 5.444853 7.089929 6.785509 19 H 2.062061 4.005870 3.968516 5.359968 4.179016 20 H 6.795173 3.273102 5.308549 4.880061 4.587545 21 H 6.619305 2.925607 4.984684 4.521284 4.810110 22 H 4.791876 3.277194 4.912744 5.317616 4.636465 23 H 4.591245 2.886240 4.523297 4.929042 4.807709 24 H 6.922860 2.110745 3.752666 2.590840 3.221886 25 H 6.406862 2.131545 3.670442 2.959718 2.482764 26 H 3.943581 2.127501 3.008281 3.697334 2.535766 16 17 18 19 20 16 H 0.000000 17 H 2.520957 0.000000 18 H 2.497250 4.313396 0.000000 19 H 4.891924 4.290761 4.119796 0.000000 20 H 7.358864 5.047163 8.306778 5.465358 0.000000 21 H 6.361988 3.980013 7.765178 5.781946 1.762771 22 H 5.957391 4.188332 6.387244 3.539544 2.402046 23 H 4.708322 2.822636 5.719232 4.049667 2.956513 24 H 6.737468 4.243016 8.147971 5.949874 2.802305 25 H 7.101394 4.765392 7.987146 4.990872 2.366192 26 H 5.516408 3.781005 5.753877 2.363288 3.410657 21 22 23 24 25 21 H 0.000000 22 H 2.939526 0.000000 23 H 2.325510 1.762343 0.000000 24 H 2.409019 4.215774 3.899044 0.000000 25 H 3.037507 3.493201 3.923859 1.776097 0.000000 26 H 3.908903 2.364336 3.034871 3.739144 2.633542 26 26 H 0.000000 Framework group C1[X(C10H14N2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391088 2.100312 -0.409969 2 6 0 -2.565318 0.273451 1.293621 3 6 0 -1.191853 0.204853 1.076990 4 6 0 -3.425156 -0.008713 0.229752 5 6 0 -1.674224 -0.386836 -1.186158 6 6 0 2.852390 -1.205444 0.422356 7 6 0 1.387777 -1.582355 0.074047 8 6 0 2.951626 0.290931 0.074024 9 6 0 -0.718386 -0.138274 -0.195017 10 6 0 0.761017 -0.275587 -0.483415 11 7 0 -2.998300 -0.333193 -0.996105 12 7 0 1.571769 0.771631 0.151378 13 1 0 0.346259 2.410035 -0.313108 14 1 0 2.011355 2.817326 0.138830 15 1 0 1.670151 2.154334 -1.480814 16 1 0 -2.967217 0.541669 2.266723 17 1 0 -0.480671 0.425505 1.868198 18 1 0 -4.504913 0.032773 0.365993 19 1 0 -1.349785 -0.644595 -2.195072 20 1 0 3.582554 -1.794414 -0.140786 21 1 0 3.049639 -1.371989 1.485535 22 1 0 1.314282 -2.394202 -0.655594 23 1 0 0.844290 -1.899028 0.969141 24 1 0 3.591487 0.859768 0.758185 25 1 0 3.364029 0.419316 -0.947331 26 1 0 0.900489 -0.259593 -1.584198 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0419942 0.5762106 0.5428915 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.3160106362 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -498.985713026 A.U. after 10 cycles Convg = 0.9564D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000124085 RMS 0.000035663 Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.18D-01 RLast= 1.33D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00024 0.00381 0.00470 0.00551 0.01513 Eigenvalues --- 0.01857 0.01924 0.01968 0.02007 0.02010 Eigenvalues --- 0.02063 0.02237 0.02405 0.02607 0.03401 Eigenvalues --- 0.04709 0.04811 0.05241 0.05353 0.05501 Eigenvalues --- 0.05924 0.06486 0.06864 0.06978 0.06992 Eigenvalues --- 0.07109 0.07350 0.08425 0.09890 0.10642 Eigenvalues --- 0.13518 0.15575 0.15934 0.15982 0.16002 Eigenvalues --- 0.16039 0.16107 0.16367 0.16512 0.19155 Eigenvalues --- 0.21150 0.22059 0.23758 0.24416 0.24894 Eigenvalues --- 0.25992 0.27725 0.28629 0.31420 0.33084 Eigenvalues --- 0.33834 0.33920 0.34250 0.34326 0.34336 Eigenvalues --- 0.34392 0.34440 0.34463 0.34564 0.34643 Eigenvalues --- 0.34680 0.36101 0.40424 0.41647 0.42855 Eigenvalues --- 0.43445 0.43861 0.44058 0.44218 0.45627 Eigenvalues --- 0.52797 0.546341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.210 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.06009 0.20246 -0.26255 Cosine: 0.621 > 0.500 Length: 1.786 GDIIS step was calculated using 3 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00814872 RMS(Int)= 0.00004651 Iteration 2 RMS(Cart)= 0.00005548 RMS(Int)= 0.00001727 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001727 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74703 -0.00007 0.00001 -0.00009 -0.00008 2.74695 R2 2.06748 0.00002 0.00001 0.00004 0.00004 2.06753 R3 2.07011 -0.00001 -0.00000 -0.00003 -0.00003 2.07008 R4 2.09368 0.00006 -0.00012 0.00016 0.00004 2.09372 R5 2.63076 -0.00001 -0.00008 -0.00001 -0.00008 2.63067 R6 2.63937 0.00006 0.00004 0.00015 0.00019 2.63956 R7 2.05311 -0.00000 -0.00011 0.00000 -0.00011 2.05300 R8 2.64555 -0.00000 0.00008 -0.00002 0.00006 2.64561 R9 2.05318 0.00001 -0.00016 0.00001 -0.00015 2.05304 R10 2.52844 -0.00012 0.00004 -0.00023 -0.00018 2.52825 R11 2.05812 -0.00002 -0.00014 -0.00003 -0.00016 2.05796 R12 2.64411 -0.00005 -0.00003 -0.00011 -0.00013 2.64398 R13 2.52982 0.00002 0.00010 0.00004 0.00013 2.52995 R14 2.06111 -0.00006 -0.00012 -0.00011 -0.00022 2.06088 R15 2.93272 0.00007 -0.00045 0.00066 0.00020 2.93291 R16 2.90939 -0.00000 -0.00057 -0.00044 -0.00101 2.90838 R17 2.06763 -0.00002 0.00009 -0.00010 -0.00001 2.06763 R18 2.06750 -0.00001 0.00005 -0.00004 0.00001 2.06751 R19 2.93440 -0.00002 0.00099 0.00038 0.00136 2.93576 R20 2.06739 0.00003 -0.00003 0.00008 0.00005 2.06744 R21 2.06737 -0.00002 -0.00003 -0.00014 -0.00017 2.06720 R22 2.76512 -0.00010 0.00009 -0.00049 -0.00038 2.76474 R23 2.07102 0.00006 -0.00006 0.00013 0.00006 2.07108 R24 2.09557 -0.00008 0.00007 -0.00013 -0.00006 2.09552 R25 2.86009 -0.00005 0.00008 -0.00005 0.00003 2.86012 R26 2.77535 -0.00004 -0.00025 -0.00001 -0.00025 2.77511 R27 2.09703 0.00005 -0.00019 0.00012 -0.00007 2.09696 A1 1.92119 0.00001 -0.00016 0.00007 -0.00009 1.92109 A2 1.91179 0.00003 -0.00009 0.00022 0.00012 1.91191 A3 1.96762 0.00003 0.00003 0.00014 0.00017 1.96779 A4 1.88714 -0.00003 0.00010 -0.00022 -0.00012 1.88701 A5 1.88842 -0.00003 0.00002 -0.00014 -0.00013 1.88829 A6 1.88565 -0.00002 0.00012 -0.00008 0.00004 1.88569 A7 2.07018 -0.00003 0.00005 -0.00011 -0.00006 2.07012 A8 2.11355 -0.00001 0.00018 -0.00013 0.00005 2.11360 A9 2.09946 0.00005 -0.00023 0.00024 0.00001 2.09947 A10 2.07959 0.00004 -0.00007 0.00019 0.00011 2.07971 A11 2.12053 -0.00009 0.00020 -0.00042 -0.00021 2.12032 A12 2.08296 0.00004 -0.00013 0.00023 0.00010 2.08306 A13 2.15371 -0.00002 0.00001 -0.00008 -0.00007 2.15364 A14 2.10291 -0.00001 -0.00000 -0.00007 -0.00007 2.10284 A15 2.02655 0.00003 -0.00001 0.00016 0.00015 2.02670 A16 2.17484 0.00001 -0.00006 0.00001 -0.00005 2.17479 A17 2.08751 -0.00002 0.00014 -0.00011 0.00003 2.08754 A18 2.02083 0.00002 -0.00007 0.00009 0.00002 2.02085 A19 1.81945 -0.00004 0.00033 -0.00064 -0.00040 1.81905 A20 1.96443 0.00000 -0.00031 0.00105 0.00077 1.96520 A21 1.92973 0.00003 0.00000 -0.00052 -0.00049 1.92923 A22 1.94306 0.00002 0.00050 0.00096 0.00149 1.94454 A23 1.93499 -0.00002 -0.00065 -0.00127 -0.00190 1.93309 A24 1.87329 0.00001 0.00011 0.00036 0.00045 1.87374 A25 1.83082 -0.00002 0.00039 0.00023 0.00051 1.83134 A26 1.97503 0.00004 -0.00090 0.00003 -0.00085 1.97418 A27 1.93425 -0.00002 0.00047 0.00011 0.00061 1.93486 A28 1.93687 -0.00003 -0.00066 -0.00120 -0.00182 1.93504 A29 1.91432 0.00005 0.00064 0.00125 0.00192 1.91624 A30 1.87287 -0.00002 0.00011 -0.00036 -0.00027 1.87260 A31 1.81992 0.00006 -0.00064 -0.00036 -0.00105 1.81887 A32 1.98326 -0.00009 0.00037 -0.00094 -0.00055 1.98271 A33 1.92291 -0.00002 0.00027 0.00018 0.00045 1.92335 A34 1.92523 0.00007 -0.00069 0.00127 0.00060 1.92583 A35 1.94052 -0.00004 0.00051 -0.00015 0.00037 1.94089 A36 1.87313 0.00002 0.00019 0.00000 0.00018 1.87331 A37 2.04443 -0.00004 0.00010 -0.00014 -0.00004 2.04439 A38 2.12463 0.00002 -0.00008 0.00005 -0.00003 2.12460 A39 2.11373 0.00002 0.00000 0.00006 0.00006 2.11379 A40 1.98502 -0.00001 0.00014 -0.00003 0.00014 1.98515 A41 1.79474 0.00004 0.00050 0.00105 0.00149 1.79622 A42 1.89391 -0.00002 -0.00018 -0.00062 -0.00080 1.89311 A43 1.97420 -0.00002 -0.00047 0.00027 -0.00018 1.97401 A44 1.88659 0.00000 -0.00012 -0.00031 -0.00044 1.88615 A45 1.92740 0.00000 0.00018 -0.00037 -0.00018 1.92722 A46 2.04353 0.00004 -0.00002 0.00015 0.00013 2.04366 A47 1.97912 0.00007 0.00030 0.00078 0.00110 1.98022 A48 2.00008 -0.00004 0.00018 -0.00046 -0.00026 1.99981 A49 1.83743 -0.00001 0.00073 -0.00028 0.00042 1.83785 D1 -3.12959 0.00001 0.00058 0.00010 0.00068 -3.12890 D2 1.04323 -0.00001 -0.00078 0.00022 -0.00055 1.04268 D3 -1.05684 0.00000 0.00055 0.00001 0.00055 -1.05628 D4 3.11598 -0.00002 -0.00081 0.00013 -0.00068 3.11530 D5 1.04333 0.00001 0.00065 0.00015 0.00080 1.04413 D6 -1.06704 -0.00000 -0.00071 0.00027 -0.00044 -1.06748 D7 0.00398 -0.00002 -0.00025 -0.00045 -0.00070 0.00328 D8 3.12980 -0.00002 -0.00046 -0.00017 -0.00063 3.12917 D9 -3.13597 -0.00002 0.00007 -0.00079 -0.00073 -3.13670 D10 -0.01016 -0.00002 -0.00014 -0.00051 -0.00066 -0.01081 D11 -0.00937 0.00003 0.00046 0.00077 0.00123 -0.00814 D12 3.13829 -0.00001 -0.00042 -0.00002 -0.00044 3.13785 D13 3.13060 0.00003 0.00015 0.00111 0.00126 3.13186 D14 -0.00492 -0.00001 -0.00073 0.00032 -0.00041 -0.00533 D15 0.00651 -0.00001 -0.00010 -0.00041 -0.00050 0.00601 D16 -3.10501 -0.00001 -0.00071 0.00056 -0.00015 -3.10515 D17 -3.11965 -0.00001 0.00011 -0.00068 -0.00057 -3.12022 D18 0.05202 -0.00001 -0.00051 0.00029 -0.00021 0.05180 D19 0.00317 -0.00001 -0.00029 -0.00015 -0.00044 0.00273 D20 3.13894 0.00003 0.00056 0.00061 0.00116 3.14010 D21 -0.01352 0.00003 0.00028 0.00110 0.00138 -0.01214 D22 3.09819 0.00003 0.00089 0.00013 0.00103 3.09922 D23 3.12765 -0.00002 -0.00049 -0.00029 -0.00079 3.12687 D24 -0.04382 -0.00003 0.00012 -0.00126 -0.00114 -0.04496 D25 0.00868 -0.00002 -0.00010 -0.00081 -0.00091 0.00777 D26 -3.13251 0.00003 0.00065 0.00053 0.00118 -3.13133 D27 0.02305 0.00001 -0.00623 -0.00877 -0.01500 0.00805 D28 2.13682 -0.00002 -0.00730 -0.01007 -0.01738 2.11943 D29 -2.04166 -0.00003 -0.00745 -0.01044 -0.01788 -2.05954 D30 -2.08502 0.00001 -0.00688 -0.01009 -0.01697 -2.10198 D31 0.02875 -0.00002 -0.00795 -0.01139 -0.01935 0.00941 D32 2.13346 -0.00003 -0.00810 -0.01176 -0.01985 2.11361 D33 2.10338 -0.00002 -0.00681 -0.01089 -0.01771 2.08567 D34 -2.06603 -0.00005 -0.00788 -0.01220 -0.02009 -2.08613 D35 0.03867 -0.00006 -0.00802 -0.01257 -0.02059 0.01808 D36 0.41658 -0.00002 0.00443 0.00745 0.01188 0.42847 D37 2.51354 0.00006 0.00338 0.00826 0.01163 2.52518 D38 -1.66712 0.00000 0.00406 0.00774 0.01182 -1.65531 D39 2.53887 -0.00003 0.00453 0.00884 0.01336 2.55223 D40 -1.64736 0.00005 0.00348 0.00964 0.01311 -1.63425 D41 0.45516 -0.00001 0.00416 0.00913 0.01330 0.46846 D42 -1.66018 -0.00002 0.00457 0.00907 0.01365 -1.64653 D43 0.43678 0.00006 0.00351 0.00988 0.01339 0.45018 D44 2.53930 0.00001 0.00420 0.00937 0.01358 2.55288 D45 -2.59162 0.00001 0.00595 0.00605 0.01200 -2.57961 D46 -0.45046 0.00001 0.00577 0.00707 0.01285 -0.43761 D47 1.59140 0.00003 0.00614 0.00690 0.01303 1.60443 D48 1.55287 -0.00000 0.00717 0.00655 0.01373 1.56660 D49 -2.58916 0.00000 0.00700 0.00756 0.01457 -2.57458 D50 -0.54729 0.00002 0.00736 0.00739 0.01476 -0.53254 D51 -0.51346 0.00000 0.00704 0.00694 0.01397 -0.49949 D52 1.62769 0.00000 0.00686 0.00796 0.01482 1.64251 D53 -2.61363 0.00002 0.00723 0.00779 0.01500 -2.59863 D54 -2.93111 0.00004 -0.00205 -0.00284 -0.00488 -2.93599 D55 -0.73139 0.00003 -0.00109 -0.00312 -0.00418 -0.73557 D56 1.21654 0.00007 -0.00174 -0.00219 -0.00392 1.21262 D57 -2.86692 0.00007 -0.00078 -0.00247 -0.00323 -2.87015 D58 -0.85938 0.00003 -0.00185 -0.00291 -0.00477 -0.86415 D59 1.34035 0.00003 -0.00089 -0.00319 -0.00408 1.33627 D60 1.31751 0.00000 0.00023 -0.00088 -0.00067 1.31683 D61 -0.72164 -0.00003 -0.00017 -0.00242 -0.00257 -0.72421 D62 -2.86139 -0.00003 0.00000 -0.00190 -0.00190 -2.86329 D63 -1.79282 0.00001 -0.00041 0.00013 -0.00030 -1.79313 D64 2.45122 -0.00003 -0.00081 -0.00140 -0.00220 2.44902 D65 0.31146 -0.00002 -0.00064 -0.00089 -0.00153 0.30993 D66 2.92350 0.00003 -0.00189 -0.00210 -0.00400 2.91950 D67 0.73678 -0.00003 -0.00295 -0.00258 -0.00555 0.73123 D68 -1.21128 0.00004 -0.00166 -0.00130 -0.00296 -1.21424 D69 2.88518 -0.00002 -0.00272 -0.00178 -0.00451 2.88067 D70 0.90560 0.00004 -0.00202 -0.00177 -0.00378 0.90181 D71 -1.28113 -0.00002 -0.00307 -0.00226 -0.00533 -1.28646 Item Value Threshold Converged? Maximum Force 0.000124 0.002500 YES RMS Force 0.000036 0.001667 YES Maximum Displacement 0.042194 0.010000 NO RMS Displacement 0.008146 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.682834 0.000000 3 C 3.536345 1.392091 0.000000 4 C 5.297978 1.396796 2.398144 0.000000 5 C 4.022104 2.716551 2.388368 2.283386 0.000000 6 C 3.708583 5.675167 4.324726 6.389233 4.874067 7 C 3.715353 4.534560 3.294909 5.067133 3.521214 8 C 2.438581 5.648182 4.262002 6.384574 4.842276 9 C 3.084478 2.407704 1.399997 2.743038 1.399133 10 C 2.458770 3.811050 2.545484 4.254980 2.537050 11 N 5.052372 2.407930 2.801735 1.337893 1.338792 12 N 1.453625 4.320959 2.969739 5.057659 3.696089 13 H 1.094087 3.958477 3.033125 4.514896 3.556920 14 H 1.095437 5.364748 4.241868 6.128128 5.058742 15 H 1.107949 5.406687 4.310277 5.797052 4.211378 16 H 5.352157 1.086400 2.163463 2.159190 3.802156 17 H 3.397479 2.167489 1.086420 3.397382 3.378300 18 H 6.297588 2.163413 3.392759 1.089023 3.255503 19 H 4.266670 3.806677 3.384060 3.254342 1.090573 20 H 4.482481 6.639980 5.313891 7.244273 5.552534 21 H 4.280955 5.830699 4.520671 6.716422 5.506028 22 H 4.496753 5.104961 4.011809 5.389628 3.645781 23 H 4.275419 4.055793 2.931981 4.724490 3.638332 24 H 2.782579 6.206524 4.837526 7.088924 5.749950 25 H 2.650273 6.339981 4.989204 6.903800 5.108123 26 H 2.679037 4.536108 3.416885 4.696882 2.607755 6 7 8 9 10 6 C 0.000000 7 C 1.552030 0.000000 8 C 1.539049 2.439533 0.000000 9 C 3.775179 2.568554 3.704127 0.000000 10 C 2.462622 1.553538 2.330442 1.513510 0.000000 11 N 6.082473 4.685507 6.077261 2.424375 3.794613 12 N 2.369578 2.364306 1.463035 2.488273 1.468524 13 H 4.458964 4.145673 3.380952 2.765372 2.722092 14 H 4.118300 4.445818 2.697276 4.037519 3.393364 15 H 4.040632 4.056564 2.745905 3.553996 2.779493 16 H 6.339499 5.318382 6.314373 3.402916 4.704315 17 H 3.970717 3.277324 3.872514 2.152050 2.750237 18 H 7.456225 6.117861 7.465430 3.831677 5.342930 19 H 4.987503 3.678603 4.953511 2.157459 2.742545 20 H 1.094141 2.216072 2.189851 4.614195 3.231007 21 H 1.094079 2.190249 2.181573 4.292440 3.205426 22 H 2.222328 1.094042 3.220537 3.077089 2.195766 23 H 2.194206 1.093917 3.175487 2.625424 2.181980 24 H 2.218210 3.362060 1.095969 4.525242 3.293443 25 H 2.185620 2.985957 1.108899 4.187846 2.732127 26 H 2.962301 2.176457 2.697246 2.136318 1.109664 11 12 13 14 15 11 N 0.000000 12 N 4.838785 0.000000 13 H 4.377673 2.098005 0.000000 14 H 6.024324 2.092467 1.772687 0.000000 15 H 5.313348 2.141494 1.783662 1.783067 0.000000 16 H 3.378136 5.013623 4.604268 5.877447 6.183225 17 H 3.888018 2.699779 3.072312 3.868740 4.345957 18 H 2.063704 6.124710 5.446814 7.090329 6.789169 19 H 2.062037 4.004422 3.962815 5.356373 4.176787 20 H 6.804368 3.275748 5.313773 4.882377 4.597940 21 H 6.606640 2.916101 4.973027 4.512307 4.806157 22 H 4.801134 3.274482 4.910424 5.312769 4.627363 23 H 4.586103 2.896863 4.532955 4.941653 4.813831 24 H 6.922356 2.111020 3.752401 2.590316 3.221295 25 H 6.407181 2.131608 3.673067 2.964139 2.486969 26 H 3.942981 2.127229 3.004612 3.695875 2.533955 16 17 18 19 20 16 H 0.000000 17 H 2.520694 0.000000 18 H 2.497226 4.313144 0.000000 19 H 4.891805 4.290616 4.119712 0.000000 20 H 7.351511 5.037410 8.309375 5.483034 0.000000 21 H 6.334659 3.952157 7.745720 5.778718 1.763064 22 H 5.966404 4.193710 6.397998 3.544759 2.401922 23 H 4.709247 2.829107 5.715639 4.043632 2.951442 24 H 6.735868 4.241923 8.146782 5.950261 2.797773 25 H 7.100903 4.764248 7.987302 4.991311 2.370215 26 H 5.516306 3.781264 5.753408 2.362402 3.429419 21 22 23 24 25 21 H 0.000000 22 H 2.944983 0.000000 23 H 2.325439 1.762116 0.000000 24 H 2.408561 4.210804 3.912242 0.000000 25 H 3.038978 3.475156 3.923691 1.776218 0.000000 26 H 3.910343 2.359015 3.033153 3.741164 2.634607 26 26 H 0.000000 Framework group C1[X(C10H14N2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392911 2.103219 -0.398426 2 6 0 -2.563474 0.260011 1.298198 3 6 0 -1.190324 0.193041 1.079361 4 6 0 -3.424596 -0.009332 0.231913 5 6 0 -1.675175 -0.374389 -1.189393 6 6 0 2.848389 -1.207425 0.423045 7 6 0 1.388333 -1.584284 0.055607 8 6 0 2.951143 0.288806 0.077492 9 6 0 -0.718250 -0.136500 -0.196782 10 6 0 0.760838 -0.271227 -0.488093 11 7 0 -2.999086 -0.321210 -0.997571 12 7 0 1.571932 0.770809 0.154441 13 1 0 0.348091 2.412880 -0.301018 14 1 0 2.012664 2.816334 0.155970 15 1 0 1.673431 2.164237 -1.468536 16 1 0 -2.964217 0.517188 2.274687 17 1 0 -0.478399 0.404673 1.872257 18 1 0 -4.504099 0.030870 0.369853 19 1 0 -1.351956 -0.620620 -2.201446 20 1 0 3.586429 -1.796625 -0.129482 21 1 0 3.030734 -1.372606 1.489100 22 1 0 1.325476 -2.383649 -0.688699 23 1 0 0.838232 -1.919302 0.939806 24 1 0 3.591340 0.854696 0.763832 25 1 0 3.365014 0.418544 -0.943065 26 1 0 0.898568 -0.245335 -1.588871 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0403832 0.5762391 0.5432152 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.3140553500 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -498.985718189 A.U. after 10 cycles Convg = 0.8793D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000114563 RMS 0.000026397 Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 8.10D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00018 0.00375 0.00467 0.00553 0.01516 Eigenvalues --- 0.01901 0.01932 0.01971 0.02007 0.02010 Eigenvalues --- 0.02070 0.02239 0.02369 0.03044 0.03459 Eigenvalues --- 0.04749 0.04811 0.05204 0.05332 0.05501 Eigenvalues --- 0.05929 0.06495 0.06898 0.06977 0.06998 Eigenvalues --- 0.07107 0.07353 0.08372 0.09804 0.10537 Eigenvalues --- 0.13538 0.15595 0.15918 0.15987 0.16002 Eigenvalues --- 0.16064 0.16105 0.16318 0.16385 0.19153 Eigenvalues --- 0.21129 0.22043 0.23692 0.24374 0.24899 Eigenvalues --- 0.26290 0.27554 0.28722 0.31510 0.33044 Eigenvalues --- 0.33848 0.33939 0.34250 0.34333 0.34344 Eigenvalues --- 0.34393 0.34449 0.34486 0.34562 0.34651 Eigenvalues --- 0.34703 0.35709 0.40361 0.41696 0.43175 Eigenvalues --- 0.43715 0.43885 0.44060 0.44232 0.46094 Eigenvalues --- 0.52797 0.546791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.173 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.71322 -0.45959 -0.34630 0.09267 Cosine: 0.707 > 0.500 Length: 2.845 GDIIS step was calculated using 4 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01117473 RMS(Int)= 0.00008876 Iteration 2 RMS(Cart)= 0.00011087 RMS(Int)= 0.00002394 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002394 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74695 -0.00010 -0.00003 -0.00030 -0.00033 2.74662 R2 2.06753 0.00001 0.00003 0.00003 0.00006 2.06758 R3 2.07008 0.00000 -0.00003 0.00002 -0.00002 2.07006 R4 2.09372 0.00005 -0.00001 0.00015 0.00014 2.09386 R5 2.63067 0.00000 -0.00012 0.00005 -0.00006 2.63061 R6 2.63956 0.00002 0.00022 -0.00006 0.00016 2.63972 R7 2.05300 0.00004 -0.00018 0.00018 0.00000 2.05300 R8 2.64561 -0.00002 0.00010 -0.00007 0.00003 2.64564 R9 2.05304 0.00006 -0.00023 0.00025 0.00001 2.05305 R10 2.52825 -0.00008 -0.00020 -0.00001 -0.00021 2.52804 R11 2.05796 0.00004 -0.00025 0.00026 0.00000 2.05796 R12 2.64398 -0.00002 -0.00015 0.00003 -0.00012 2.64386 R13 2.52995 -0.00002 0.00018 -0.00010 0.00008 2.53003 R14 2.06088 0.00002 -0.00032 0.00027 -0.00006 2.06083 R15 2.93291 0.00005 0.00019 0.00010 0.00027 2.93318 R16 2.90838 0.00002 -0.00091 -0.00038 -0.00129 2.90709 R17 2.06763 -0.00002 -0.00002 -0.00005 -0.00007 2.06756 R18 2.06751 -0.00000 0.00002 0.00002 0.00004 2.06755 R19 2.93576 -0.00008 0.00150 -0.00002 0.00148 2.93724 R20 2.06744 0.00002 0.00004 0.00003 0.00007 2.06751 R21 2.06720 0.00001 -0.00021 0.00008 -0.00014 2.06707 R22 2.76474 -0.00011 -0.00044 -0.00034 -0.00076 2.76398 R23 2.07108 0.00004 0.00001 0.00007 0.00008 2.07117 R24 2.09552 -0.00002 0.00001 0.00005 0.00006 2.09557 R25 2.86012 -0.00003 0.00002 0.00004 0.00006 2.86018 R26 2.77511 0.00000 -0.00028 0.00017 -0.00009 2.77502 R27 2.09696 0.00005 -0.00012 0.00013 0.00001 2.09697 A1 1.92109 -0.00000 -0.00008 -0.00013 -0.00021 1.92088 A2 1.91191 0.00003 0.00002 0.00030 0.00031 1.91223 A3 1.96779 0.00001 0.00016 -0.00006 0.00011 1.96790 A4 1.88701 -0.00001 -0.00008 -0.00001 -0.00009 1.88692 A5 1.88829 -0.00001 -0.00009 -0.00008 -0.00017 1.88812 A6 1.88569 -0.00001 0.00005 -0.00001 0.00005 1.88574 A7 2.07012 -0.00002 -0.00005 -0.00006 -0.00010 2.07001 A8 2.11360 -0.00002 0.00011 -0.00017 -0.00005 2.11354 A9 2.09947 0.00004 -0.00006 0.00022 0.00016 2.09963 A10 2.07971 0.00002 0.00012 0.00000 0.00012 2.07983 A11 2.12032 -0.00006 -0.00025 -0.00006 -0.00031 2.12001 A12 2.08306 0.00004 0.00013 0.00005 0.00018 2.08323 A13 2.15364 0.00000 -0.00010 0.00009 -0.00001 2.15363 A14 2.10284 -0.00001 -0.00007 -0.00005 -0.00011 2.10273 A15 2.02670 0.00001 0.00017 -0.00005 0.00012 2.02682 A16 2.17479 0.00002 -0.00007 0.00007 -0.00001 2.17479 A17 2.08754 -0.00002 0.00008 -0.00013 -0.00005 2.08749 A18 2.02085 0.00001 -0.00001 0.00006 0.00006 2.02091 A19 1.81905 -0.00002 -0.00053 -0.00014 -0.00081 1.81824 A20 1.96520 0.00000 0.00083 0.00024 0.00111 1.96631 A21 1.92923 0.00001 -0.00046 -0.00046 -0.00089 1.92835 A22 1.94454 0.00000 0.00140 0.00036 0.00181 1.94635 A23 1.93309 0.00000 -0.00166 -0.00054 -0.00217 1.93093 A24 1.87374 0.00001 0.00034 0.00049 0.00081 1.87454 A25 1.83134 -0.00002 0.00054 0.00008 0.00048 1.83181 A26 1.97418 0.00003 -0.00096 -0.00003 -0.00095 1.97323 A27 1.93486 -0.00002 0.00071 -0.00016 0.00058 1.93544 A28 1.93504 -0.00001 -0.00177 -0.00020 -0.00192 1.93312 A29 1.91624 0.00004 0.00180 0.00069 0.00253 1.91877 A30 1.87260 -0.00002 -0.00022 -0.00035 -0.00059 1.87201 A31 1.81887 0.00002 -0.00136 -0.00037 -0.00182 1.81706 A32 1.98271 -0.00005 -0.00020 -0.00048 -0.00065 1.98207 A33 1.92335 -0.00001 0.00046 0.00022 0.00070 1.92405 A34 1.92583 0.00004 0.00041 0.00039 0.00083 1.92666 A35 1.94089 -0.00001 0.00046 0.00018 0.00067 1.94156 A36 1.87331 0.00001 0.00023 0.00007 0.00028 1.87360 A37 2.04439 -0.00003 -0.00005 -0.00003 -0.00007 2.04431 A38 2.12460 0.00002 -0.00011 0.00014 0.00003 2.12463 A39 2.11379 0.00001 0.00016 -0.00010 0.00006 2.11385 A40 1.98515 0.00001 0.00036 -0.00001 0.00039 1.98554 A41 1.79622 0.00003 0.00114 0.00098 0.00204 1.79827 A42 1.89311 -0.00002 -0.00081 -0.00023 -0.00103 1.89208 A43 1.97401 -0.00003 -0.00025 -0.00022 -0.00044 1.97357 A44 1.88615 0.00001 -0.00039 -0.00008 -0.00048 1.88567 A45 1.92722 -0.00000 -0.00004 -0.00044 -0.00046 1.92676 A46 2.04366 0.00001 0.00016 -0.00009 0.00007 2.04373 A47 1.98022 0.00003 0.00098 0.00025 0.00126 1.98148 A48 1.99981 -0.00003 -0.00000 -0.00079 -0.00077 1.99905 A49 1.83785 0.00000 0.00024 -0.00008 0.00012 1.83796 D1 -3.12890 -0.00000 0.00084 -0.00078 0.00004 -3.12886 D2 1.04268 -0.00000 -0.00026 -0.00026 -0.00051 1.04216 D3 -1.05628 -0.00000 0.00071 -0.00070 -0.00000 -1.05629 D4 3.11530 -0.00000 -0.00039 -0.00018 -0.00056 3.11474 D5 1.04413 0.00001 0.00089 -0.00054 0.00034 1.04447 D6 -1.06748 0.00000 -0.00021 -0.00002 -0.00021 -1.06769 D7 0.00328 0.00001 -0.00032 0.00053 0.00021 0.00349 D8 3.12917 -0.00000 -0.00046 0.00001 -0.00045 3.12872 D9 -3.13670 0.00000 -0.00037 0.00034 -0.00003 -3.13673 D10 -0.01081 -0.00001 -0.00050 -0.00018 -0.00068 -0.01150 D11 -0.00814 -0.00001 0.00034 -0.00086 -0.00052 -0.00866 D12 3.13785 0.00001 0.00012 0.00022 0.00035 3.13820 D13 3.13186 -0.00001 0.00038 -0.00067 -0.00029 3.13157 D14 -0.00533 0.00002 0.00017 0.00041 0.00058 -0.00475 D15 0.00601 0.00001 -0.00001 0.00039 0.00038 0.00638 D16 -3.10515 0.00000 -0.00009 0.00006 -0.00003 -3.10519 D17 -3.12022 0.00002 0.00012 0.00090 0.00103 -3.11920 D18 0.05180 0.00001 0.00005 0.00057 0.00062 0.05242 D19 0.00273 0.00001 0.00001 0.00017 0.00019 0.00292 D20 3.14010 -0.00002 0.00022 -0.00087 -0.00065 3.13946 D21 -0.01214 -0.00002 0.00039 -0.00115 -0.00076 -0.01290 D22 3.09922 -0.00001 0.00046 -0.00081 -0.00035 3.09887 D23 3.12687 0.00001 0.00008 0.00023 0.00031 3.12718 D24 -0.04496 0.00002 0.00015 0.00056 0.00071 -0.04424 D25 0.00777 0.00001 -0.00039 0.00087 0.00048 0.00824 D26 -3.13133 -0.00002 -0.00009 -0.00046 -0.00055 -3.13188 D27 0.00805 -0.00000 -0.01536 -0.00640 -0.02176 -0.01371 D28 2.11943 -0.00001 -0.01772 -0.00660 -0.02433 2.09510 D29 -2.05954 -0.00002 -0.01816 -0.00719 -0.02533 -2.08488 D30 -2.10198 0.00001 -0.01717 -0.00688 -0.02404 -2.12602 D31 0.00941 0.00000 -0.01953 -0.00709 -0.02662 -0.01721 D32 2.11361 -0.00001 -0.01997 -0.00767 -0.02762 2.08600 D33 2.08567 -0.00001 -0.01785 -0.00735 -0.02520 2.06046 D34 -2.08613 -0.00002 -0.02020 -0.00755 -0.02778 -2.11391 D35 0.01808 -0.00003 -0.02064 -0.00814 -0.02878 -0.01070 D36 0.42847 0.00000 0.01281 0.00508 0.01788 0.44635 D37 2.52518 0.00004 0.01231 0.00505 0.01735 2.54253 D38 -1.65531 0.00001 0.01280 0.00497 0.01778 -1.63753 D39 2.55223 -0.00001 0.01424 0.00548 0.01970 2.57193 D40 -1.63425 0.00003 0.01374 0.00545 0.01917 -1.61508 D41 0.46846 -0.00000 0.01423 0.00537 0.01959 0.48805 D42 -1.64653 0.00001 0.01449 0.00597 0.02046 -1.62607 D43 0.45018 0.00004 0.01399 0.00595 0.01994 0.47011 D44 2.55288 0.00001 0.01448 0.00586 0.02036 2.57324 D45 -2.57961 0.00003 0.01187 0.00513 0.01701 -2.56261 D46 -0.43761 0.00002 0.01252 0.00551 0.01805 -0.41956 D47 1.60443 0.00003 0.01270 0.00540 0.01809 1.62252 D48 1.56660 0.00001 0.01368 0.00523 0.01892 1.58552 D49 -2.57458 -0.00000 0.01434 0.00561 0.01997 -2.55462 D50 -0.53254 0.00001 0.01451 0.00549 0.02001 -0.51253 D51 -0.49949 0.00001 0.01391 0.00535 0.01925 -0.48024 D52 1.64251 0.00000 0.01456 0.00573 0.02029 1.66280 D53 -2.59863 0.00001 0.01474 0.00561 0.02033 -2.57830 D54 -2.93599 0.00003 -0.00626 -0.00064 -0.00689 -2.94288 D55 -0.73557 0.00001 -0.00545 -0.00154 -0.00696 -0.74253 D56 1.21262 0.00006 -0.00543 -0.00005 -0.00547 1.20714 D57 -2.87015 0.00004 -0.00461 -0.00095 -0.00554 -2.87569 D58 -0.86415 0.00003 -0.00627 -0.00050 -0.00679 -0.87094 D59 1.33627 0.00001 -0.00546 -0.00140 -0.00685 1.32941 D60 1.31683 0.00001 -0.00186 0.00273 0.00085 1.31768 D61 -0.72421 -0.00002 -0.00341 0.00163 -0.00176 -0.72597 D62 -2.86329 -0.00000 -0.00292 0.00238 -0.00054 -2.86384 D63 -1.79313 0.00000 -0.00193 0.00238 0.00042 -1.79270 D64 2.44902 -0.00002 -0.00349 0.00128 -0.00219 2.44683 D65 0.30993 -0.00001 -0.00299 0.00203 -0.00097 0.30897 D66 2.91950 0.00002 -0.00313 -0.00272 -0.00587 2.91363 D67 0.73123 -0.00000 -0.00457 -0.00246 -0.00706 0.72416 D68 -1.21424 0.00003 -0.00208 -0.00221 -0.00429 -1.21853 D69 2.88067 0.00001 -0.00352 -0.00195 -0.00549 2.87519 D70 0.90181 0.00002 -0.00279 -0.00278 -0.00555 0.89626 D71 -1.28646 0.00000 -0.00422 -0.00252 -0.00675 -1.29321 Item Value Threshold Converged? Maximum Force 0.000115 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.057870 0.010000 NO RMS Displacement 0.011171 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.686979 0.000000 3 C 3.540630 1.392057 0.000000 4 C 5.300315 1.396882 2.398114 0.000000 5 C 4.020929 2.716573 2.388271 2.283376 0.000000 6 C 3.707584 5.664050 4.313554 6.382433 4.874750 7 C 3.716304 4.535851 3.296308 5.068069 3.521959 8 C 2.439109 5.645245 4.258973 6.382783 4.842156 9 C 3.085543 2.407771 1.400011 2.743071 1.399068 10 C 2.457976 3.811127 2.545542 4.255042 2.537064 11 N 5.052406 2.407900 2.801607 1.337781 1.338834 12 N 1.453451 4.320847 2.969882 5.057205 3.695128 13 H 1.094118 3.964836 3.039788 4.517749 3.553911 14 H 1.095428 5.367530 4.244954 6.129092 5.056867 15 H 1.108023 5.412703 4.315663 5.801838 4.212188 16 H 5.357418 1.086402 2.163401 2.159364 3.802184 17 H 3.403340 2.167282 1.086427 3.397276 3.378277 18 H 6.299925 2.163423 3.392698 1.089024 3.255543 19 H 4.263504 3.806674 3.383940 3.254301 1.090544 20 H 4.489560 6.635481 5.308924 7.247538 5.567308 21 H 4.268077 5.797356 4.488480 6.689105 5.491245 22 H 4.489400 5.118639 4.022908 5.403529 3.655253 23 H 4.288359 4.056943 2.936699 4.719944 3.630834 24 H 2.781502 6.205154 4.836442 7.088010 5.749907 25 H 2.654487 6.338584 4.987242 6.903049 5.107291 26 H 2.675413 4.535871 3.416714 4.696487 2.607168 6 7 8 9 10 6 C 0.000000 7 C 1.552171 0.000000 8 C 1.538368 2.438339 0.000000 9 C 3.771354 2.569563 3.702869 0.000000 10 C 2.463806 1.554319 2.330187 1.513542 0.000000 11 N 6.080718 4.686211 6.076659 2.424350 3.794656 12 N 2.367045 2.366812 1.462633 2.487894 1.468476 13 H 4.456643 4.147276 3.381076 2.766259 2.720731 14 H 4.116446 4.448059 2.698417 4.037819 3.392924 15 H 4.043136 4.054902 2.747066 3.556471 2.778746 16 H 6.325293 5.319689 6.310619 3.402946 4.704326 17 H 3.955321 3.279354 3.868417 2.152178 2.750497 18 H 7.449007 6.118865 7.463529 3.831712 5.343001 19 H 4.993393 3.678770 4.954715 2.157348 2.742497 20 H 1.094106 2.216959 2.190516 4.620801 3.242316 21 H 1.094101 2.189747 2.179424 4.272087 3.195471 22 H 2.221815 1.094077 3.209195 3.085442 2.195093 23 H 2.194696 1.093844 3.185266 2.624322 2.184469 24 H 2.217186 3.365285 1.096013 4.525045 3.294243 25 H 2.185554 2.975916 1.108930 4.186080 2.728825 26 H 2.972377 2.176373 2.700247 2.135990 1.109669 11 12 13 14 15 11 N 0.000000 12 N 4.837956 0.000000 13 H 4.376488 2.097726 0.000000 14 H 6.023225 2.092534 1.772645 0.000000 15 H 5.315838 2.141474 1.783635 1.783149 0.000000 16 H 3.378158 5.013629 4.612649 5.881436 6.190244 17 H 3.887892 2.700550 3.081605 3.873715 4.351969 18 H 2.063684 6.124171 5.449658 7.091197 6.794167 19 H 2.062086 4.003285 3.956717 5.352967 4.175107 20 H 6.816008 3.279102 5.320412 4.885346 4.611742 21 H 6.587247 2.902005 4.955724 4.499472 4.799672 22 H 4.813220 3.270848 4.906882 5.305981 4.614085 23 H 4.577975 2.911212 4.545677 4.958891 4.821286 24 H 6.921968 2.111292 3.751857 2.589520 3.219444 25 H 6.406729 2.131754 3.676294 2.970690 2.491922 26 H 3.942485 2.126860 2.998841 3.693254 2.530222 16 17 18 19 20 16 H 0.000000 17 H 2.520333 0.000000 18 H 2.497355 4.312958 0.000000 19 H 4.891809 4.290600 4.119740 0.000000 20 H 7.341432 5.024546 8.312152 5.506172 0.000000 21 H 6.296616 3.914115 7.717301 5.772187 1.763577 22 H 5.980558 4.203492 6.412880 3.550343 2.402279 23 H 4.712799 2.841599 5.710617 4.033372 2.944141 24 H 6.733966 4.240498 8.145664 5.950805 2.791039 25 H 7.099307 4.761796 7.986728 4.990933 2.376040 26 H 5.516074 3.781418 5.753004 2.361716 3.455287 21 22 23 24 25 21 H 0.000000 22 H 2.952422 0.000000 23 H 2.325200 1.761704 0.000000 24 H 2.408939 4.203641 3.930834 0.000000 25 H 3.041628 3.449069 3.922574 1.776464 0.000000 26 H 3.911542 2.352323 3.030643 3.743037 2.634362 26 26 H 0.000000 Framework group C1[X(C10H14N2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395653 2.105891 -0.386545 2 6 0 -2.560915 0.246260 1.303163 3 6 0 -1.188156 0.181133 1.081546 4 6 0 -3.423685 -0.010917 0.235096 5 6 0 -1.676383 -0.359955 -1.192810 6 6 0 2.842259 -1.209511 0.426857 7 6 0 1.388974 -1.586628 0.033181 8 6 0 2.950348 0.285616 0.081186 9 6 0 -0.717970 -0.134188 -0.198895 10 6 0 0.760681 -0.266228 -0.493791 11 7 0 -3.000035 -0.308726 -0.998390 12 7 0 1.572296 0.769788 0.157647 13 1 0 0.350834 2.415657 -0.289120 14 1 0 2.014742 2.814949 0.173748 15 1 0 1.678159 2.173900 -1.455788 16 1 0 -2.960032 0.492561 2.283117 17 1 0 -0.475198 0.384118 1.875784 18 1 0 -4.502962 0.028534 0.375021 19 1 0 -1.354691 -0.595145 -2.207938 20 1 0 3.591006 -1.800461 -0.109076 21 1 0 3.003084 -1.370421 1.497043 22 1 0 1.341077 -2.370097 -0.728979 23 1 0 0.829840 -1.944849 0.902401 24 1 0 3.591715 0.848999 0.768568 25 1 0 3.365469 0.414469 -0.939009 26 1 0 0.896298 -0.228490 -1.594495 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0383558 0.5763750 0.5436863 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.3390295282 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -498.985723587 A.U. after 10 cycles Convg = 0.9436D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000065699 RMS 0.000015245 Step number 15 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 1.14D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00016 0.00370 0.00468 0.00552 0.01519 Eigenvalues --- 0.01873 0.01928 0.01977 0.02004 0.02011 Eigenvalues --- 0.02070 0.02246 0.02366 0.03025 0.03477 Eigenvalues --- 0.04762 0.04831 0.05132 0.05314 0.05508 Eigenvalues --- 0.05939 0.06451 0.06886 0.06969 0.06980 Eigenvalues --- 0.07112 0.07354 0.08276 0.09760 0.10472 Eigenvalues --- 0.13516 0.15599 0.15869 0.15997 0.16003 Eigenvalues --- 0.16030 0.16081 0.16192 0.16367 0.19126 Eigenvalues --- 0.21111 0.22028 0.23620 0.24362 0.24891 Eigenvalues --- 0.26040 0.27353 0.28634 0.31461 0.33073 Eigenvalues --- 0.33849 0.33914 0.34251 0.34326 0.34390 Eigenvalues --- 0.34410 0.34448 0.34500 0.34556 0.34636 Eigenvalues --- 0.34666 0.35195 0.40344 0.41652 0.43118 Eigenvalues --- 0.43810 0.43887 0.44057 0.44161 0.45995 Eigenvalues --- 0.52902 0.542241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.171 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.70561 -0.66941 -0.13466 0.19282 -0.09436 Cosine: 0.654 > 0.500 Length: 4.101 GDIIS step was calculated using 5 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00940833 RMS(Int)= 0.00006492 Iteration 2 RMS(Cart)= 0.00008051 RMS(Int)= 0.00002069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002069 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74662 -0.00003 -0.00025 0.00010 -0.00015 2.74648 R2 2.06758 0.00000 0.00004 -0.00001 0.00003 2.06762 R3 2.07006 0.00000 -0.00001 0.00000 -0.00001 2.07005 R4 2.09386 0.00002 0.00009 0.00000 0.00009 2.09395 R5 2.63061 0.00002 -0.00004 0.00009 0.00005 2.63065 R6 2.63972 -0.00002 0.00009 -0.00010 -0.00001 2.63972 R7 2.05300 0.00003 0.00002 0.00005 0.00007 2.05307 R8 2.64564 -0.00002 0.00001 -0.00007 -0.00006 2.64558 R9 2.05305 0.00005 0.00003 0.00007 0.00010 2.05315 R10 2.52804 -0.00001 -0.00012 0.00006 -0.00006 2.52798 R11 2.05796 0.00005 0.00003 0.00009 0.00012 2.05807 R12 2.64386 0.00002 -0.00007 0.00009 0.00002 2.64387 R13 2.53003 -0.00003 0.00004 -0.00007 -0.00002 2.53001 R14 2.06083 0.00005 0.00000 0.00011 0.00011 2.06094 R15 2.93318 0.00002 0.00008 0.00018 0.00025 2.93343 R16 2.90709 0.00001 -0.00098 -0.00012 -0.00110 2.90599 R17 2.06756 -0.00001 -0.00002 -0.00002 -0.00005 2.06751 R18 2.06755 -0.00000 0.00003 -0.00000 0.00003 2.06758 R19 2.93724 -0.00007 0.00106 -0.00003 0.00103 2.93826 R20 2.06751 0.00000 0.00004 -0.00003 0.00001 2.06752 R21 2.06707 0.00002 -0.00007 0.00005 -0.00002 2.06705 R22 2.76398 -0.00004 -0.00046 -0.00009 -0.00053 2.76344 R23 2.07117 0.00001 0.00006 -0.00002 0.00005 2.07121 R24 2.09557 0.00001 0.00003 0.00012 0.00015 2.09573 R25 2.86018 -0.00000 0.00006 0.00007 0.00013 2.86031 R26 2.77502 0.00006 -0.00008 0.00036 0.00029 2.77531 R27 2.09697 0.00002 -0.00000 -0.00002 -0.00003 2.09694 A1 1.92088 0.00001 -0.00018 0.00013 -0.00005 1.92084 A2 1.91223 0.00001 0.00024 0.00001 0.00025 1.91248 A3 1.96790 -0.00000 0.00007 -0.00013 -0.00006 1.96783 A4 1.88692 -0.00001 -0.00005 0.00003 -0.00003 1.88690 A5 1.88812 -0.00001 -0.00012 -0.00004 -0.00017 1.88796 A6 1.88574 -0.00000 0.00005 -0.00000 0.00005 1.88578 A7 2.07001 -0.00000 -0.00006 0.00005 -0.00001 2.07000 A8 2.11354 -0.00002 -0.00003 -0.00008 -0.00012 2.11343 A9 2.09963 0.00002 0.00010 0.00003 0.00013 2.09976 A10 2.07983 0.00000 0.00006 -0.00001 0.00005 2.07987 A11 2.12001 -0.00002 -0.00014 0.00003 -0.00011 2.11990 A12 2.08323 0.00001 0.00008 -0.00002 0.00006 2.08330 A13 2.15363 0.00000 0.00001 -0.00002 -0.00001 2.15361 A14 2.10273 0.00000 -0.00007 0.00007 -0.00001 2.10272 A15 2.02682 -0.00000 0.00006 -0.00004 0.00002 2.02684 A16 2.17479 0.00002 -0.00000 0.00008 0.00008 2.17486 A17 2.08749 -0.00002 -0.00003 -0.00006 -0.00009 2.08741 A18 2.02091 -0.00000 0.00003 -0.00002 0.00001 2.02092 A19 1.81824 -0.00001 -0.00041 -0.00037 -0.00089 1.81735 A20 1.96631 0.00000 0.00063 0.00037 0.00103 1.96734 A21 1.92835 0.00000 -0.00060 -0.00013 -0.00071 1.92764 A22 1.94635 0.00000 0.00128 0.00010 0.00141 1.94777 A23 1.93093 -0.00000 -0.00160 -0.00007 -0.00164 1.92929 A24 1.87454 0.00001 0.00060 0.00009 0.00068 1.87522 A25 1.83181 0.00002 0.00036 0.00031 0.00054 1.83236 A26 1.97323 -0.00000 -0.00073 -0.00028 -0.00098 1.97225 A27 1.93544 -0.00001 0.00041 0.00028 0.00072 1.93617 A28 1.93312 -0.00000 -0.00135 -0.00009 -0.00140 1.93172 A29 1.91877 0.00001 0.00180 0.00010 0.00194 1.92071 A30 1.87201 -0.00001 -0.00039 -0.00030 -0.00071 1.87130 A31 1.81706 -0.00000 -0.00118 -0.00035 -0.00160 1.81545 A32 1.98207 -0.00000 -0.00048 0.00032 -0.00014 1.98193 A33 1.92405 -0.00001 0.00050 -0.00014 0.00037 1.92442 A34 1.92666 0.00001 0.00047 0.00012 0.00061 1.92727 A35 1.94156 0.00000 0.00050 -0.00001 0.00051 1.94207 A36 1.87360 0.00000 0.00020 0.00006 0.00025 1.87385 A37 2.04431 -0.00002 -0.00003 -0.00006 -0.00009 2.04422 A38 2.12463 0.00001 0.00004 0.00004 0.00008 2.12471 A39 2.11385 0.00001 -0.00001 0.00001 0.00001 2.11386 A40 1.98554 0.00002 0.00019 0.00016 0.00038 1.98593 A41 1.79827 -0.00001 0.00156 -0.00003 0.00146 1.79973 A42 1.89208 -0.00000 -0.00069 0.00017 -0.00051 1.89157 A43 1.97357 -0.00001 -0.00036 -0.00015 -0.00049 1.97308 A44 1.88567 0.00000 -0.00035 0.00007 -0.00029 1.88538 A45 1.92676 -0.00000 -0.00034 -0.00022 -0.00054 1.92622 A46 2.04373 -0.00000 0.00002 -0.00003 -0.00001 2.04372 A47 1.98148 0.00001 0.00091 -0.00018 0.00075 1.98223 A48 1.99905 -0.00002 -0.00059 -0.00036 -0.00093 1.99812 A49 1.83796 0.00001 0.00027 -0.00009 0.00014 1.83810 D1 -3.12886 -0.00000 0.00002 -0.00001 0.00000 -3.12886 D2 1.04216 -0.00000 -0.00060 0.00053 -0.00006 1.04211 D3 -1.05629 0.00000 -0.00001 0.00011 0.00010 -1.05619 D4 3.11474 0.00000 -0.00063 0.00066 0.00004 3.11478 D5 1.04447 0.00000 0.00026 0.00003 0.00029 1.04476 D6 -1.06769 0.00000 -0.00036 0.00058 0.00023 -1.06746 D7 0.00349 -0.00000 -0.00000 -0.00022 -0.00023 0.00326 D8 3.12872 -0.00000 -0.00043 0.00033 -0.00010 3.12862 D9 -3.13673 -0.00000 -0.00010 -0.00004 -0.00014 -3.13687 D10 -0.01150 0.00000 -0.00052 0.00051 -0.00001 -0.01151 D11 -0.00866 0.00000 0.00001 0.00008 0.00009 -0.00857 D12 3.13820 -0.00000 -0.00005 0.00002 -0.00003 3.13817 D13 3.13157 0.00000 0.00010 -0.00010 0.00000 3.13157 D14 -0.00475 -0.00000 0.00004 -0.00016 -0.00012 -0.00488 D15 0.00638 -0.00000 0.00008 -0.00002 0.00006 0.00644 D16 -3.10519 0.00000 -0.00018 0.00028 0.00010 -3.10509 D17 -3.11920 -0.00000 0.00049 -0.00056 -0.00007 -3.11926 D18 0.05242 -0.00000 0.00024 -0.00026 -0.00002 0.05240 D19 0.00292 0.00000 -0.00009 0.00031 0.00022 0.00314 D20 3.13946 0.00001 -0.00003 0.00037 0.00034 3.13980 D21 -0.01290 0.00001 -0.00017 0.00045 0.00028 -0.01262 D22 3.09887 0.00001 0.00009 0.00015 0.00024 3.09911 D23 3.12718 -0.00000 -0.00019 -0.00004 -0.00024 3.12694 D24 -0.04424 -0.00000 0.00007 -0.00034 -0.00028 -0.04452 D25 0.00824 -0.00001 0.00017 -0.00058 -0.00041 0.00783 D26 -3.13188 0.00000 0.00019 -0.00011 0.00008 -3.13180 D27 -0.01371 0.00000 -0.01514 -0.00316 -0.01830 -0.03201 D28 2.09510 0.00001 -0.01697 -0.00323 -0.02022 2.07488 D29 -2.08488 -0.00001 -0.01769 -0.00361 -0.02129 -2.10617 D30 -2.12602 0.00000 -0.01677 -0.00324 -0.02001 -2.14603 D31 -0.01721 0.00001 -0.01861 -0.00332 -0.02193 -0.03914 D32 2.08600 -0.00001 -0.01933 -0.00369 -0.02300 2.06300 D33 2.06046 -0.00001 -0.01755 -0.00352 -0.02107 2.03939 D34 -2.11391 -0.00000 -0.01938 -0.00359 -0.02299 -2.13690 D35 -0.01070 -0.00002 -0.02010 -0.00397 -0.02406 -0.03476 D36 0.44635 0.00000 0.01206 0.00294 0.01500 0.46135 D37 2.54253 0.00001 0.01161 0.00303 0.01464 2.55716 D38 -1.63753 0.00001 0.01190 0.00323 0.01513 -1.62240 D39 2.57193 -0.00000 0.01326 0.00321 0.01646 2.58838 D40 -1.61508 0.00001 0.01280 0.00330 0.01609 -1.59899 D41 0.48805 0.00000 0.01309 0.00349 0.01658 0.50463 D42 -1.62607 0.00001 0.01379 0.00335 0.01714 -1.60892 D43 0.47011 0.00002 0.01334 0.00344 0.01677 0.48689 D44 2.57324 0.00001 0.01363 0.00363 0.01727 2.59051 D45 -2.56261 0.00002 0.01221 0.00248 0.01469 -2.54792 D46 -0.41956 0.00001 0.01292 0.00236 0.01528 -0.40428 D47 1.62252 0.00001 0.01301 0.00217 0.01517 1.63769 D48 1.58552 0.00001 0.01362 0.00268 0.01631 1.60183 D49 -2.55462 0.00001 0.01433 0.00256 0.01691 -2.53771 D50 -0.51253 -0.00000 0.01442 0.00237 0.01679 -0.49574 D51 -0.48024 0.00002 0.01381 0.00304 0.01684 -0.46340 D52 1.66280 0.00002 0.01452 0.00292 0.01744 1.68024 D53 -2.57830 0.00001 0.01461 0.00273 0.01732 -2.56098 D54 -2.94288 0.00003 -0.00425 -0.00095 -0.00518 -2.94806 D55 -0.74253 0.00001 -0.00421 -0.00159 -0.00577 -0.74830 D56 1.20714 0.00002 -0.00321 -0.00118 -0.00439 1.20276 D57 -2.87569 0.00001 -0.00317 -0.00182 -0.00497 -2.88066 D58 -0.87094 0.00001 -0.00409 -0.00133 -0.00543 -0.87636 D59 1.32941 -0.00001 -0.00405 -0.00196 -0.00601 1.32340 D60 1.31768 -0.00000 0.00122 0.00102 0.00222 1.31990 D61 -0.72597 -0.00000 -0.00068 0.00106 0.00040 -0.72557 D62 -2.86384 0.00001 0.00023 0.00138 0.00161 -2.86222 D63 -1.79270 -0.00000 0.00095 0.00133 0.00227 -1.79044 D64 2.44683 -0.00000 -0.00095 0.00137 0.00044 2.44728 D65 0.30897 0.00001 -0.00004 0.00170 0.00166 0.31062 D66 2.91363 -0.00001 -0.00455 -0.00108 -0.00564 2.90799 D67 0.72416 -0.00001 -0.00552 -0.00055 -0.00610 0.71806 D68 -1.21853 0.00001 -0.00349 -0.00100 -0.00448 -1.22301 D69 2.87519 0.00001 -0.00446 -0.00046 -0.00494 2.87025 D70 0.89626 0.00000 -0.00443 -0.00116 -0.00558 0.89068 D71 -1.29321 0.00000 -0.00540 -0.00063 -0.00604 -1.29925 Item Value Threshold Converged? Maximum Force 0.000066 0.002500 YES RMS Force 0.000015 0.001667 YES Maximum Displacement 0.047022 0.010000 NO RMS Displacement 0.009406 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.690257 0.000000 3 C 3.543486 1.392081 0.000000 4 C 5.302861 1.396879 2.398125 0.000000 5 C 4.021689 2.716508 2.388189 2.283330 0.000000 6 C 3.706564 5.654739 4.304352 6.376494 4.874770 7 C 3.716790 4.537485 3.298274 5.068919 3.521702 8 C 2.439407 5.642588 4.256115 6.381359 4.842599 9 C 3.086779 2.407799 1.399980 2.743122 1.399078 10 C 2.457307 3.811250 2.545634 4.255161 2.537138 11 N 5.053821 2.407863 2.801575 1.337750 1.338821 12 N 1.453372 4.320404 2.969370 5.056899 3.695121 13 H 1.094137 3.970199 3.044777 4.521088 3.553633 14 H 1.095423 5.369761 4.246902 6.130595 5.057066 15 H 1.108073 5.417517 4.319374 5.806473 4.214654 16 H 5.361197 1.086440 2.163385 2.159471 3.802162 17 H 3.406678 2.167286 1.086480 3.397298 3.378289 18 H 6.302756 2.163467 3.392768 1.089086 3.255567 19 H 4.262954 3.806666 3.383892 3.254314 1.090602 20 H 4.494975 6.631540 5.304771 7.249840 5.578887 21 H 4.257336 5.769268 4.461611 6.665607 5.477805 22 H 4.482779 5.131052 4.033326 5.415682 3.662476 23 H 4.299076 4.058734 2.941964 4.715975 3.622909 24 H 2.780424 6.203668 4.835058 7.087236 5.750466 25 H 2.657651 6.337178 4.985177 6.902572 5.107339 26 H 2.671775 4.535635 3.416430 4.696327 2.607186 6 7 8 9 10 6 C 0.000000 7 C 1.552302 0.000000 8 C 1.537785 2.437141 0.000000 9 C 3.768021 2.570400 3.701946 0.000000 10 C 2.464853 1.554862 2.330211 1.513612 0.000000 11 N 6.078784 4.686292 6.076544 2.424397 3.794752 12 N 2.364881 2.368736 1.462352 2.487678 1.468630 13 H 4.454742 4.148657 3.381164 2.767641 2.719762 14 H 4.114752 4.449712 2.699102 4.038480 3.392637 15 H 4.044590 4.052629 2.747683 3.558702 2.777708 16 H 6.313519 5.321616 6.307091 3.402953 4.704407 17 H 3.942717 3.282176 3.864240 2.152232 2.750685 18 H 7.442673 6.119711 7.462091 3.831826 5.343180 19 H 4.997673 3.677659 4.956505 2.157350 2.742495 20 H 1.094082 2.217783 2.190991 4.626049 3.251689 21 H 1.094116 2.189361 2.177738 4.254643 3.187062 22 H 2.221248 1.094085 3.199328 3.092760 2.194562 23 H 2.195328 1.093835 3.193328 2.623186 2.186358 24 H 2.216589 3.367919 1.096038 4.524965 3.295134 25 H 2.185372 2.967034 1.109011 4.184714 2.726125 26 H 2.981078 2.176452 2.703074 2.135825 1.109655 11 12 13 14 15 11 N 0.000000 12 N 4.837803 0.000000 13 H 4.377354 2.097638 0.000000 14 H 6.023795 2.092644 1.772640 0.000000 15 H 5.319393 2.141401 1.783583 1.783216 0.000000 16 H 3.378209 5.013034 4.619189 5.884186 6.195508 17 H 3.887913 2.699958 3.087935 3.876332 4.355449 18 H 2.063719 6.123923 5.453314 7.092944 6.799320 19 H 2.062128 4.003409 3.954078 5.352220 4.175980 20 H 6.825059 3.281716 5.325652 4.887292 4.622285 21 H 6.570032 2.890190 4.941472 4.488993 4.793805 22 H 4.823140 3.267598 4.903864 5.299794 4.601886 23 H 4.570026 2.923095 4.556602 4.973427 4.826789 24 H 6.922043 2.111501 3.751291 2.588534 3.217616 25 H 6.406910 2.131930 3.678715 2.975606 2.495432 26 H 3.942422 2.126595 2.993417 3.690500 2.526032 16 17 18 19 20 16 H 0.000000 17 H 2.520197 0.000000 18 H 2.497516 4.313017 0.000000 19 H 4.891846 4.290645 4.119820 0.000000 20 H 7.332948 5.013894 8.313966 5.524602 0.000000 21 H 6.264843 3.882758 7.692796 5.765504 1.764008 22 H 5.993672 4.212976 6.425763 3.553723 2.402715 23 H 4.717156 2.854244 5.706132 4.022648 2.938219 24 H 6.731769 4.238330 8.144816 5.952136 2.785564 25 H 7.097512 4.758842 7.986515 4.991687 2.380754 26 H 5.515784 3.781205 5.752912 2.361825 3.477135 21 22 23 24 25 21 H 0.000000 22 H 2.958365 0.000000 23 H 2.325596 1.761243 0.000000 24 H 2.409942 4.197270 3.946488 0.000000 25 H 3.043805 3.426530 3.921149 1.776712 0.000000 26 H 3.912550 2.347239 3.028430 3.744776 2.634359 26 26 H 0.000000 Framework group C1[X(C10H14N2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398733 2.107157 -0.380984 2 6 0 -2.558731 0.239047 1.306368 3 6 0 -1.186260 0.175199 1.082452 4 6 0 -3.422981 -0.011424 0.237908 5 6 0 -1.677668 -0.352144 -1.194359 6 6 0 2.836666 -1.210846 0.432538 7 6 0 1.389382 -1.588241 0.017107 8 6 0 2.949744 0.282700 0.084236 9 6 0 -0.717817 -0.132448 -0.200458 10 6 0 0.760469 -0.262913 -0.498229 11 7 0 -3.001039 -0.301679 -0.997929 12 7 0 1.572694 0.769119 0.159094 13 1 0 0.354064 2.417812 -0.284571 14 1 0 2.017539 2.813799 0.182654 15 1 0 1.683188 2.178238 -1.449562 16 1 0 -2.956370 0.479380 2.288444 17 1 0 -0.472243 0.373310 1.877041 18 1 0 -4.502122 0.027205 0.379576 19 1 0 -1.357329 -0.581045 -2.211414 20 1 0 3.594105 -1.804287 -0.088162 21 1 0 2.979024 -1.366515 1.506127 22 1 0 1.354473 -2.359513 -0.758098 23 1 0 0.822371 -1.964181 0.873637 24 1 0 3.592021 0.845331 0.771422 25 1 0 3.366065 0.408697 -0.935915 26 1 0 0.894400 -0.216835 -1.598808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0366493 0.5765038 0.5440315 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.3542063467 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -498.985726976 A.U. after 10 cycles Convg = 0.7609D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000048284 RMS 0.000009359 Step number 16 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 9.64D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00014 0.00387 0.00466 0.00552 0.01521 Eigenvalues --- 0.01834 0.01922 0.01977 0.02004 0.02011 Eigenvalues --- 0.02073 0.02252 0.02372 0.03062 0.03506 Eigenvalues --- 0.04759 0.04800 0.05091 0.05311 0.05495 Eigenvalues --- 0.05948 0.06409 0.06859 0.06953 0.06978 Eigenvalues --- 0.07120 0.07352 0.08223 0.09896 0.10444 Eigenvalues --- 0.13462 0.15590 0.15794 0.15972 0.16003 Eigenvalues --- 0.16013 0.16078 0.16182 0.16375 0.19153 Eigenvalues --- 0.21067 0.22026 0.23565 0.24364 0.24877 Eigenvalues --- 0.25622 0.27516 0.28529 0.31193 0.33074 Eigenvalues --- 0.33834 0.33904 0.34236 0.34321 0.34387 Eigenvalues --- 0.34403 0.34461 0.34512 0.34547 0.34617 Eigenvalues --- 0.34659 0.35417 0.40364 0.41617 0.43013 Eigenvalues --- 0.43559 0.43853 0.44056 0.44151 0.45747 Eigenvalues --- 0.52966 0.540471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.366 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.30939 -0.30939 Cosine: 0.814 > 0.500 Length: 2.185 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00482517 RMS(Int)= 0.00001576 Iteration 2 RMS(Cart)= 0.00001976 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000521 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74648 0.00002 -0.00005 0.00004 -0.00001 2.74647 R2 2.06762 -0.00000 0.00001 0.00001 0.00002 2.06764 R3 2.07005 0.00000 -0.00000 -0.00000 -0.00001 2.07004 R4 2.09395 -0.00000 0.00003 -0.00000 0.00003 2.09398 R5 2.63065 0.00001 0.00001 0.00001 0.00003 2.63068 R6 2.63972 -0.00002 -0.00000 -0.00002 -0.00002 2.63970 R7 2.05307 0.00001 0.00002 -0.00000 0.00002 2.05309 R8 2.64558 -0.00001 -0.00002 -0.00003 -0.00005 2.64553 R9 2.05315 0.00001 0.00003 -0.00002 0.00001 2.05316 R10 2.52798 0.00002 -0.00002 0.00002 0.00001 2.52799 R11 2.05807 0.00001 0.00004 -0.00001 0.00002 2.05810 R12 2.64387 0.00002 0.00001 0.00002 0.00003 2.64390 R13 2.53001 -0.00003 -0.00001 -0.00004 -0.00005 2.52996 R14 2.06094 0.00001 0.00003 -0.00000 0.00003 2.06097 R15 2.93343 -0.00004 0.00008 -0.00026 -0.00019 2.93323 R16 2.90599 0.00001 -0.00034 -0.00015 -0.00048 2.90551 R17 2.06751 0.00000 -0.00001 0.00002 0.00000 2.06752 R18 2.06758 0.00001 0.00001 0.00003 0.00004 2.06762 R19 2.93826 -0.00000 0.00032 0.00028 0.00060 2.93886 R20 2.06752 0.00001 0.00000 0.00005 0.00005 2.06757 R21 2.06705 0.00001 -0.00001 -0.00000 -0.00001 2.06704 R22 2.76344 0.00000 -0.00016 0.00003 -0.00014 2.76331 R23 2.07121 -0.00000 0.00001 0.00001 0.00003 2.07124 R24 2.09573 0.00001 0.00005 -0.00003 0.00001 2.09574 R25 2.86031 -0.00001 0.00004 0.00005 0.00009 2.86040 R26 2.77531 0.00005 0.00009 0.00008 0.00017 2.77548 R27 2.09694 -0.00002 -0.00001 -0.00008 -0.00009 2.09685 A1 1.92084 -0.00000 -0.00001 -0.00005 -0.00006 1.92077 A2 1.91248 -0.00000 0.00008 0.00005 0.00013 1.91261 A3 1.96783 0.00000 -0.00002 0.00005 0.00003 1.96786 A4 1.88690 0.00000 -0.00001 -0.00004 -0.00005 1.88685 A5 1.88796 0.00000 -0.00005 -0.00002 -0.00008 1.88788 A6 1.88578 0.00000 0.00001 0.00001 0.00003 1.88581 A7 2.07000 0.00000 -0.00000 0.00001 0.00001 2.07001 A8 2.11343 -0.00001 -0.00004 -0.00003 -0.00006 2.11337 A9 2.09976 0.00000 0.00004 0.00002 0.00006 2.09981 A10 2.07987 -0.00000 0.00001 -0.00001 0.00001 2.07988 A11 2.11990 -0.00000 -0.00003 -0.00001 -0.00005 2.11986 A12 2.08330 0.00001 0.00002 0.00002 0.00003 2.08333 A13 2.15361 0.00000 -0.00000 -0.00001 -0.00001 2.15360 A14 2.10272 0.00000 -0.00000 0.00002 0.00002 2.10275 A15 2.02684 -0.00001 0.00001 -0.00002 -0.00001 2.02683 A16 2.17486 0.00000 0.00002 0.00001 0.00003 2.17490 A17 2.08741 -0.00000 -0.00003 0.00000 -0.00003 2.08738 A18 2.02092 -0.00000 0.00000 -0.00001 -0.00001 2.02091 A19 1.81735 0.00001 -0.00027 0.00017 -0.00013 1.81723 A20 1.96734 -0.00002 0.00032 -0.00033 0.00000 1.96734 A21 1.92764 0.00000 -0.00022 0.00013 -0.00008 1.92756 A22 1.94777 0.00001 0.00044 0.00025 0.00070 1.94846 A23 1.92929 -0.00001 -0.00051 -0.00035 -0.00085 1.92844 A24 1.87522 0.00001 0.00021 0.00011 0.00032 1.87554 A25 1.83236 0.00001 0.00017 0.00023 0.00036 1.83272 A26 1.97225 -0.00001 -0.00030 -0.00051 -0.00080 1.97145 A27 1.93617 -0.00000 0.00022 0.00026 0.00049 1.93666 A28 1.93172 0.00001 -0.00043 -0.00028 -0.00071 1.93101 A29 1.92071 -0.00000 0.00060 0.00045 0.00106 1.92176 A30 1.87130 -0.00000 -0.00022 -0.00012 -0.00035 1.87096 A31 1.81545 -0.00000 -0.00050 0.00008 -0.00044 1.81502 A32 1.98193 0.00001 -0.00004 -0.00018 -0.00021 1.98172 A33 1.92442 -0.00001 0.00011 0.00008 0.00019 1.92461 A34 1.92727 -0.00001 0.00019 -0.00017 0.00002 1.92729 A35 1.94207 0.00001 0.00016 0.00023 0.00039 1.94246 A36 1.87385 0.00000 0.00008 -0.00002 0.00005 1.87390 A37 2.04422 -0.00000 -0.00003 -0.00000 -0.00003 2.04419 A38 2.12471 0.00001 0.00002 0.00008 0.00010 2.12481 A39 2.11386 -0.00001 0.00000 -0.00008 -0.00007 2.11378 A40 1.98593 0.00002 0.00012 0.00011 0.00024 1.98617 A41 1.79973 -0.00000 0.00045 0.00054 0.00097 1.80070 A42 1.89157 -0.00000 -0.00016 -0.00013 -0.00029 1.89128 A43 1.97308 -0.00001 -0.00015 -0.00028 -0.00042 1.97266 A44 1.88538 0.00000 -0.00009 -0.00015 -0.00024 1.88514 A45 1.92622 -0.00001 -0.00017 -0.00008 -0.00024 1.92598 A46 2.04372 -0.00000 -0.00000 -0.00000 -0.00001 2.04371 A47 1.98223 0.00000 0.00023 0.00027 0.00051 1.98273 A48 1.99812 0.00000 -0.00029 -0.00009 -0.00037 1.99774 A49 1.83810 -0.00001 0.00004 0.00058 0.00062 1.83872 D1 -3.12886 -0.00000 0.00000 0.00046 0.00046 -3.12840 D2 1.04211 0.00000 -0.00002 -0.00047 -0.00048 1.04163 D3 -1.05619 -0.00000 0.00003 0.00042 0.00044 -1.05575 D4 3.11478 0.00000 0.00001 -0.00051 -0.00050 3.11428 D5 1.04476 -0.00000 0.00009 0.00050 0.00058 1.04534 D6 -1.06746 0.00000 0.00007 -0.00043 -0.00036 -1.06782 D7 0.00326 0.00000 -0.00007 0.00026 0.00019 0.00346 D8 3.12862 -0.00000 -0.00003 -0.00002 -0.00005 3.12857 D9 -3.13687 0.00000 -0.00004 0.00020 0.00015 -3.13671 D10 -0.01151 -0.00000 -0.00000 -0.00009 -0.00009 -0.01160 D11 -0.00857 -0.00000 0.00003 -0.00026 -0.00023 -0.00880 D12 3.13817 0.00000 -0.00001 0.00017 0.00016 3.13833 D13 3.13157 -0.00000 0.00000 -0.00019 -0.00019 3.13138 D14 -0.00488 0.00000 -0.00004 0.00024 0.00020 -0.00468 D15 0.00644 -0.00000 0.00002 0.00007 0.00008 0.00653 D16 -3.10509 -0.00000 0.00003 0.00003 0.00006 -3.10502 D17 -3.11926 0.00000 -0.00002 0.00035 0.00033 -3.11894 D18 0.05240 0.00000 -0.00001 0.00032 0.00031 0.05270 D19 0.00314 -0.00000 0.00007 -0.00010 -0.00003 0.00311 D20 3.13980 -0.00001 0.00011 -0.00051 -0.00041 3.13939 D21 -0.01262 -0.00001 0.00009 -0.00046 -0.00037 -0.01299 D22 3.09911 -0.00000 0.00007 -0.00042 -0.00035 3.09876 D23 3.12694 0.00000 -0.00007 0.00039 0.00032 3.12726 D24 -0.04452 0.00001 -0.00009 0.00043 0.00034 -0.04418 D25 0.00783 0.00001 -0.00013 0.00047 0.00034 0.00817 D26 -3.13180 -0.00000 0.00003 -0.00035 -0.00033 -3.13212 D27 -0.03201 -0.00000 -0.00566 -0.00261 -0.00828 -0.04029 D28 2.07488 0.00001 -0.00626 -0.00310 -0.00935 2.06553 D29 -2.10617 -0.00000 -0.00659 -0.00342 -0.01000 -2.11617 D30 -2.14603 -0.00001 -0.00619 -0.00285 -0.00904 -2.15507 D31 -0.03914 0.00000 -0.00678 -0.00334 -0.01012 -0.04926 D32 2.06300 -0.00001 -0.00712 -0.00366 -0.01077 2.05223 D33 2.03939 -0.00001 -0.00652 -0.00286 -0.00939 2.03001 D34 -2.13690 0.00000 -0.00711 -0.00335 -0.01047 -2.14736 D35 -0.03476 -0.00001 -0.00744 -0.00367 -0.01111 -0.04587 D36 0.46135 0.00000 0.00464 0.00106 0.00570 0.46705 D37 2.55716 0.00000 0.00453 0.00080 0.00533 2.56249 D38 -1.62240 0.00000 0.00468 0.00071 0.00539 -1.61701 D39 2.58838 -0.00001 0.00509 0.00091 0.00600 2.59439 D40 -1.59899 -0.00001 0.00498 0.00066 0.00563 -1.59336 D41 0.50463 -0.00001 0.00513 0.00056 0.00569 0.51032 D42 -1.60892 -0.00000 0.00530 0.00098 0.00629 -1.60264 D43 0.48689 -0.00000 0.00519 0.00073 0.00592 0.49281 D44 2.59051 -0.00000 0.00534 0.00063 0.00598 2.59649 D45 -2.54792 0.00001 0.00454 0.00315 0.00770 -2.54023 D46 -0.40428 0.00001 0.00473 0.00324 0.00797 -0.39631 D47 1.63769 0.00000 0.00469 0.00336 0.00805 1.64574 D48 1.60183 0.00002 0.00505 0.00378 0.00883 1.61066 D49 -2.53771 0.00001 0.00523 0.00387 0.00910 -2.52861 D50 -0.49574 0.00001 0.00520 0.00399 0.00918 -0.48656 D51 -0.46340 0.00001 0.00521 0.00382 0.00903 -0.45437 D52 1.68024 0.00001 0.00539 0.00391 0.00930 1.68954 D53 -2.56098 0.00000 0.00536 0.00403 0.00939 -2.55159 D54 -2.94806 0.00001 -0.00160 0.00052 -0.00108 -2.94915 D55 -0.74830 0.00001 -0.00178 0.00101 -0.00077 -0.74907 D56 1.20276 0.00000 -0.00136 0.00078 -0.00058 1.20218 D57 -2.88066 0.00000 -0.00154 0.00126 -0.00027 -2.88093 D58 -0.87636 -0.00000 -0.00168 0.00077 -0.00091 -0.87728 D59 1.32340 0.00000 -0.00186 0.00126 -0.00060 1.32280 D60 1.31990 0.00000 0.00069 0.00126 0.00194 1.32184 D61 -0.72557 -0.00000 0.00012 0.00068 0.00081 -0.72477 D62 -2.86222 0.00001 0.00050 0.00106 0.00156 -2.86067 D63 -1.79044 0.00000 0.00070 0.00122 0.00192 -1.78852 D64 2.44728 -0.00000 0.00014 0.00064 0.00078 2.44806 D65 0.31062 0.00001 0.00051 0.00103 0.00154 0.31216 D66 2.90799 -0.00001 -0.00175 -0.00193 -0.00368 2.90431 D67 0.71806 -0.00001 -0.00189 -0.00266 -0.00455 0.71351 D68 -1.22301 0.00000 -0.00139 -0.00159 -0.00298 -1.22599 D69 2.87025 0.00000 -0.00153 -0.00232 -0.00385 2.86640 D70 0.89068 -0.00001 -0.00173 -0.00203 -0.00376 0.88692 D71 -1.29925 -0.00001 -0.00187 -0.00276 -0.00462 -1.30387 Item Value Threshold Converged? Maximum Force 0.000048 0.002500 YES RMS Force 0.000009 0.001667 YES Maximum Displacement 0.021514 0.010000 NO RMS Displacement 0.004824 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.692183 0.000000 3 C 3.545032 1.392097 0.000000 4 C 5.304847 1.396868 2.398133 0.000000 5 C 4.022717 2.716469 2.388157 2.283306 0.000000 6 C 3.706312 5.650001 4.299768 6.373187 4.874430 7 C 3.717210 4.538711 3.299810 5.069293 3.521247 8 C 2.439747 5.640723 4.254092 6.380593 4.843426 9 C 3.087765 2.407796 1.399954 2.743138 1.399094 10 C 2.457085 3.811340 2.545728 4.255216 2.537142 11 N 5.055432 2.407848 2.801567 1.337753 1.338797 12 N 1.453368 4.319900 2.968770 5.056665 3.695152 13 H 1.094148 3.973469 3.047683 4.523613 3.553858 14 H 1.095420 5.370539 4.247425 6.131561 5.057548 15 H 1.108086 5.420872 4.321873 5.810363 4.217422 16 H 5.363154 1.086449 2.163370 2.159502 3.802133 17 H 3.407918 2.167276 1.086485 3.397290 3.378281 18 H 6.304821 2.163481 3.392797 1.089098 3.255549 19 H 4.263652 3.806646 3.383870 3.254309 1.090618 20 H 4.497046 6.629241 5.302464 7.250218 5.583645 21 H 4.253550 5.755897 4.449046 6.654040 5.471110 22 H 4.479230 5.138155 4.039467 5.422149 3.666034 23 H 4.305118 4.060368 2.945641 4.713850 3.618307 24 H 2.780604 6.200831 4.832303 7.085556 5.750684 25 H 2.658858 6.337347 4.984802 6.904096 5.110042 26 H 2.669714 4.535358 3.416145 4.696130 2.607117 6 7 8 9 10 6 C 0.000000 7 C 1.552201 0.000000 8 C 1.537529 2.436737 0.000000 9 C 3.766201 2.570908 3.701632 0.000000 10 C 2.465369 1.555179 2.330775 1.513659 0.000000 11 N 6.077336 4.685922 6.076910 2.424411 3.794756 12 N 2.364218 2.369971 1.462280 2.487449 1.468722 13 H 4.454126 4.149572 3.381349 2.768617 2.719176 14 H 4.114437 4.450803 2.699477 4.038836 3.392573 15 H 4.045144 4.051476 2.748436 3.560809 2.777569 16 H 6.307674 5.323211 6.304463 3.402931 4.704486 17 H 3.936770 3.284632 3.860987 2.152233 2.750856 18 H 7.439164 6.120109 7.461260 3.831854 5.343247 19 H 4.999266 3.676283 4.958516 2.157360 2.742425 20 H 1.094083 2.217695 2.191262 4.628010 3.255702 21 H 1.094138 2.189228 2.176913 4.246376 3.183461 22 H 2.220617 1.094113 3.194698 3.096820 2.194349 23 H 2.195589 1.093830 3.197285 2.622730 2.187407 24 H 2.216224 3.368794 1.096052 4.524167 3.295636 25 H 2.185292 2.963929 1.109018 4.185817 2.726732 26 H 2.985624 2.176478 2.705936 2.135648 1.109606 11 12 13 14 15 11 N 0.000000 12 N 4.837786 0.000000 13 H 4.378598 2.097597 0.000000 14 H 6.024640 2.092728 1.772618 0.000000 15 H 5.323045 2.141427 1.783555 1.783241 0.000000 16 H 3.378229 5.012350 4.622933 5.884896 6.198801 17 H 3.887910 2.699066 3.091111 3.876542 4.357107 18 H 2.063724 6.123675 5.455922 7.093948 6.803442 19 H 2.062117 4.003731 3.953263 5.352729 4.178384 20 H 6.828469 3.282837 5.327664 4.888158 4.626183 21 H 6.561299 2.885815 4.936223 4.485680 4.791762 22 H 4.827998 3.266010 4.902127 5.296588 4.595283 23 H 4.565283 2.929625 4.562976 4.981410 4.829963 24 H 6.921658 2.111464 3.751325 2.588785 3.218179 25 H 6.409528 2.132152 3.679850 2.976828 2.497228 26 H 3.942304 2.126466 2.989823 3.689095 2.524092 16 17 18 19 20 16 H 0.000000 17 H 2.520120 0.000000 18 H 2.497589 4.313024 0.000000 19 H 4.891837 4.290651 4.119815 0.000000 20 H 7.328640 5.008850 8.314114 5.532370 0.000000 21 H 6.249873 3.868610 7.680710 5.761800 1.764231 22 H 6.001388 4.219047 6.432655 3.554560 2.402011 23 H 4.720505 2.862599 5.703786 4.015946 2.935101 24 H 6.727969 4.234259 8.142964 5.953659 2.783642 25 H 7.096934 4.756984 7.988138 4.995552 2.382605 26 H 5.515454 3.780929 5.752712 2.361925 3.487343 21 22 23 24 25 21 H 0.000000 22 H 2.960881 0.000000 23 H 2.326119 1.761038 0.000000 24 H 2.409856 4.193981 3.953193 0.000000 25 H 3.044376 3.416938 3.921368 1.776763 0.000000 26 H 3.913599 2.344565 3.027176 3.747075 2.637758 26 26 H 0.000000 Framework group C1[X(C10H14N2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400866 2.107459 -0.380916 2 6 0 -2.557504 0.237578 1.307702 3 6 0 -1.185200 0.174131 1.082560 4 6 0 -3.422622 -0.011564 0.239649 5 6 0 -1.678484 -0.349723 -1.194618 6 6 0 2.833461 -1.211701 0.436154 7 6 0 1.389465 -1.589138 0.009840 8 6 0 2.949427 0.281214 0.087226 9 6 0 -0.717795 -0.131571 -0.201165 10 6 0 0.760265 -0.261634 -0.500477 11 7 0 -3.001676 -0.299923 -0.996975 12 7 0 1.572776 0.769031 0.158840 13 1 0 0.356230 2.418814 -0.286295 14 1 0 2.019089 2.813456 0.184164 15 1 0 1.687274 2.178840 -1.448965 16 1 0 -2.954287 0.476570 2.290462 17 1 0 -0.470572 0.371320 1.876836 18 1 0 -4.501662 0.026937 0.382213 19 1 0 -1.358962 -0.577385 -2.212224 20 1 0 3.594766 -1.806380 -0.077448 21 1 0 2.966968 -1.365278 1.511202 22 1 0 1.361496 -2.354538 -0.771482 23 1 0 0.818375 -1.973631 0.859831 24 1 0 3.590715 0.843250 0.775845 25 1 0 3.368506 0.406192 -0.931928 26 1 0 0.893093 -0.212228 -1.600996 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0354386 0.5765836 0.5441760 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.3473451195 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -498.985728307 A.U. after 9 cycles Convg = 0.4443D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000026477 RMS 0.000007546 Step number 17 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.65D+00 RLast= 4.46D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00011 0.00407 0.00542 0.00558 0.01525 Eigenvalues --- 0.01820 0.01918 0.01977 0.02006 0.02012 Eigenvalues --- 0.02076 0.02255 0.02420 0.03315 0.03511 Eigenvalues --- 0.04746 0.04806 0.05171 0.05296 0.05486 Eigenvalues --- 0.05953 0.06396 0.06839 0.06953 0.06978 Eigenvalues --- 0.07139 0.07351 0.08242 0.09867 0.10561 Eigenvalues --- 0.13456 0.15623 0.15769 0.15960 0.16002 Eigenvalues --- 0.16027 0.16094 0.16187 0.16385 0.19313 Eigenvalues --- 0.21085 0.22037 0.23562 0.24364 0.24827 Eigenvalues --- 0.25571 0.27543 0.28522 0.30814 0.33045 Eigenvalues --- 0.33841 0.33924 0.34234 0.34323 0.34383 Eigenvalues --- 0.34409 0.34459 0.34541 0.34586 0.34647 Eigenvalues --- 0.34662 0.35381 0.40375 0.41615 0.42847 Eigenvalues --- 0.43334 0.43855 0.44056 0.44157 0.45690 Eigenvalues --- 0.52731 0.541661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.397 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.76354 0.23646 Cosine: 0.791 > 0.500 Length: 0.752 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00043496 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74647 -0.00001 0.00000 0.00000 0.00000 2.74647 R2 2.06764 -0.00000 -0.00001 -0.00000 -0.00001 2.06763 R3 2.07004 0.00000 0.00000 -0.00000 0.00000 2.07004 R4 2.09398 -0.00001 -0.00001 -0.00002 -0.00002 2.09396 R5 2.63068 0.00001 -0.00001 0.00003 0.00002 2.63070 R6 2.63970 -0.00002 0.00000 -0.00005 -0.00004 2.63966 R7 2.05309 0.00000 -0.00000 0.00001 0.00001 2.05310 R8 2.64553 -0.00000 0.00001 -0.00002 -0.00001 2.64552 R9 2.05316 -0.00000 -0.00000 0.00001 0.00001 2.05317 R10 2.52799 0.00003 -0.00000 0.00005 0.00005 2.52804 R11 2.05810 0.00000 -0.00001 0.00002 0.00001 2.05811 R12 2.64390 0.00001 -0.00001 0.00003 0.00003 2.64393 R13 2.52996 -0.00001 0.00001 -0.00004 -0.00003 2.52993 R14 2.06097 0.00001 -0.00001 0.00003 0.00003 2.06100 R15 2.93323 -0.00001 0.00005 -0.00005 -0.00001 2.93323 R16 2.90551 0.00001 0.00011 -0.00013 -0.00002 2.90549 R17 2.06752 -0.00000 -0.00000 -0.00001 -0.00001 2.06751 R18 2.06762 0.00000 -0.00001 0.00002 0.00001 2.06763 R19 2.93886 -0.00002 -0.00014 0.00013 -0.00001 2.93885 R20 2.06757 -0.00000 -0.00001 0.00001 -0.00000 2.06757 R21 2.06704 0.00000 0.00000 0.00001 0.00001 2.06705 R22 2.76331 -0.00001 0.00003 -0.00009 -0.00005 2.76325 R23 2.07124 -0.00001 -0.00001 -0.00002 -0.00002 2.07121 R24 2.09574 0.00002 -0.00000 0.00006 0.00006 2.09580 R25 2.86040 -0.00000 -0.00002 0.00001 -0.00001 2.86039 R26 2.77548 0.00002 -0.00004 0.00012 0.00008 2.77556 R27 2.09685 -0.00001 0.00002 -0.00005 -0.00003 2.09682 A1 1.92077 -0.00000 0.00002 -0.00003 -0.00001 1.92076 A2 1.91261 -0.00001 -0.00003 -0.00002 -0.00005 1.91256 A3 1.96786 -0.00001 -0.00001 -0.00003 -0.00004 1.96782 A4 1.88685 0.00001 0.00001 0.00004 0.00005 1.88690 A5 1.88788 0.00001 0.00002 0.00001 0.00003 1.88791 A6 1.88581 0.00001 -0.00001 0.00004 0.00003 1.88584 A7 2.07001 0.00000 -0.00000 0.00002 0.00002 2.07002 A8 2.11337 -0.00000 0.00001 -0.00002 -0.00000 2.11336 A9 2.09981 -0.00000 -0.00001 0.00000 -0.00001 2.09980 A10 2.07988 -0.00000 -0.00000 -0.00002 -0.00002 2.07986 A11 2.11986 0.00001 0.00001 0.00003 0.00004 2.11990 A12 2.08333 -0.00000 -0.00001 -0.00001 -0.00002 2.08331 A13 2.15360 -0.00000 0.00000 0.00000 0.00001 2.15361 A14 2.10275 0.00000 -0.00001 0.00003 0.00002 2.10277 A15 2.02683 -0.00000 0.00000 -0.00003 -0.00002 2.02680 A16 2.17490 -0.00000 -0.00001 0.00001 -0.00000 2.17490 A17 2.08738 0.00000 0.00001 -0.00001 -0.00000 2.08737 A18 2.02091 0.00000 0.00000 0.00000 0.00000 2.02091 A19 1.81723 0.00000 0.00003 -0.00017 -0.00014 1.81708 A20 1.96734 0.00000 -0.00000 0.00008 0.00008 1.96742 A21 1.92756 -0.00000 0.00002 -0.00002 -0.00000 1.92756 A22 1.94846 -0.00001 -0.00017 0.00012 -0.00004 1.94842 A23 1.92844 0.00001 0.00020 -0.00008 0.00012 1.92856 A24 1.87554 -0.00000 -0.00007 0.00007 -0.00001 1.87553 A25 1.83272 0.00001 -0.00009 0.00010 0.00002 1.83274 A26 1.97145 -0.00001 0.00019 -0.00021 -0.00002 1.97143 A27 1.93666 0.00000 -0.00012 0.00016 0.00004 1.93670 A28 1.93101 0.00000 0.00017 -0.00010 0.00006 1.93107 A29 1.92176 -0.00001 -0.00025 0.00014 -0.00011 1.92165 A30 1.87096 0.00000 0.00008 -0.00008 0.00000 1.87096 A31 1.81502 -0.00002 0.00010 -0.00032 -0.00022 1.81480 A32 1.98172 0.00001 0.00005 0.00016 0.00021 1.98192 A33 1.92461 0.00000 -0.00005 0.00001 -0.00004 1.92457 A34 1.92729 -0.00001 -0.00001 -0.00004 -0.00004 1.92725 A35 1.94246 0.00001 -0.00009 0.00013 0.00003 1.94249 A36 1.87390 -0.00000 -0.00001 0.00007 0.00006 1.87395 A37 2.04419 0.00000 0.00001 0.00001 0.00002 2.04421 A38 2.12481 0.00000 -0.00002 0.00004 0.00002 2.12483 A39 2.11378 -0.00001 0.00002 -0.00005 -0.00003 2.11375 A40 1.98617 0.00000 -0.00006 0.00005 -0.00000 1.98616 A41 1.80070 -0.00001 -0.00023 0.00010 -0.00012 1.80058 A42 1.89128 0.00001 0.00007 0.00007 0.00013 1.89142 A43 1.97266 0.00000 0.00010 -0.00016 -0.00006 1.97260 A44 1.88514 -0.00000 0.00006 0.00002 0.00008 1.88522 A45 1.92598 -0.00000 0.00006 -0.00008 -0.00003 1.92595 A46 2.04371 -0.00000 0.00000 -0.00001 -0.00001 2.04370 A47 1.98273 -0.00002 -0.00012 -0.00005 -0.00017 1.98256 A48 1.99774 0.00000 0.00009 -0.00015 -0.00006 1.99769 A49 1.83872 0.00001 -0.00015 -0.00005 -0.00019 1.83853 D1 -3.12840 -0.00000 -0.00011 -0.00005 -0.00016 -3.12856 D2 1.04163 0.00000 0.00011 0.00016 0.00028 1.04190 D3 -1.05575 -0.00000 -0.00010 -0.00003 -0.00014 -1.05588 D4 3.11428 0.00000 0.00012 0.00018 0.00030 3.11458 D5 1.04534 -0.00000 -0.00014 -0.00002 -0.00016 1.04518 D6 -1.06782 0.00000 0.00008 0.00020 0.00028 -1.06754 D7 0.00346 -0.00000 -0.00005 -0.00005 -0.00010 0.00336 D8 3.12857 -0.00000 0.00001 -0.00010 -0.00009 3.12848 D9 -3.13671 -0.00000 -0.00004 0.00002 -0.00002 -3.13673 D10 -0.01160 -0.00000 0.00002 -0.00003 -0.00001 -0.01161 D11 -0.00880 0.00001 0.00005 0.00015 0.00021 -0.00860 D12 3.13833 -0.00000 -0.00004 -0.00012 -0.00015 3.13817 D13 3.13138 0.00000 0.00005 0.00008 0.00013 3.13151 D14 -0.00468 -0.00001 -0.00005 -0.00018 -0.00023 -0.00491 D15 0.00653 -0.00000 -0.00002 -0.00010 -0.00012 0.00641 D16 -3.10502 -0.00001 -0.00002 -0.00021 -0.00023 -3.10525 D17 -3.11894 -0.00000 -0.00008 -0.00005 -0.00013 -3.11906 D18 0.05270 -0.00001 -0.00007 -0.00016 -0.00024 0.05247 D19 0.00311 -0.00000 0.00001 -0.00008 -0.00008 0.00304 D20 3.13939 0.00001 0.00010 0.00017 0.00027 3.13966 D21 -0.01299 0.00001 0.00009 0.00017 0.00026 -0.01273 D22 3.09876 0.00001 0.00008 0.00029 0.00037 3.09913 D23 3.12726 -0.00001 -0.00008 -0.00025 -0.00032 3.12694 D24 -0.04418 -0.00001 -0.00008 -0.00013 -0.00021 -0.04439 D25 0.00817 -0.00001 -0.00008 -0.00009 -0.00017 0.00801 D26 -3.13212 0.00001 0.00008 0.00032 0.00040 -3.13172 D27 -0.04029 -0.00001 0.00196 -0.00273 -0.00077 -0.04106 D28 2.06553 -0.00000 0.00221 -0.00290 -0.00069 2.06484 D29 -2.11617 -0.00000 0.00236 -0.00304 -0.00067 -2.11684 D30 -2.15507 -0.00000 0.00214 -0.00281 -0.00067 -2.15574 D31 -0.04926 0.00000 0.00239 -0.00298 -0.00059 -0.04985 D32 2.05223 0.00000 0.00255 -0.00312 -0.00057 2.05166 D33 2.03001 0.00000 0.00222 -0.00293 -0.00071 2.02929 D34 -2.14736 0.00001 0.00247 -0.00311 -0.00063 -2.14800 D35 -0.04587 0.00001 0.00263 -0.00324 -0.00061 -0.04649 D36 0.46705 0.00001 -0.00135 0.00239 0.00104 0.46809 D37 2.56249 -0.00000 -0.00126 0.00222 0.00096 2.56345 D38 -1.61701 0.00000 -0.00127 0.00242 0.00114 -1.61587 D39 2.59439 0.00001 -0.00142 0.00244 0.00102 2.59540 D40 -1.59336 -0.00000 -0.00133 0.00227 0.00093 -1.59242 D41 0.51032 0.00000 -0.00135 0.00247 0.00112 0.51144 D42 -1.60264 0.00001 -0.00149 0.00255 0.00106 -1.60158 D43 0.49281 -0.00001 -0.00140 0.00238 0.00098 0.49378 D44 2.59649 0.00000 -0.00141 0.00258 0.00116 2.59765 D45 -2.54023 0.00001 -0.00182 0.00224 0.00042 -2.53981 D46 -0.39631 0.00000 -0.00188 0.00215 0.00026 -0.39605 D47 1.64574 -0.00000 -0.00190 0.00213 0.00023 1.64597 D48 1.61066 0.00001 -0.00209 0.00248 0.00039 1.61105 D49 -2.52861 0.00000 -0.00215 0.00239 0.00024 -2.52837 D50 -0.48656 0.00000 -0.00217 0.00237 0.00020 -0.48636 D51 -0.45437 0.00001 -0.00214 0.00255 0.00042 -0.45395 D52 1.68954 0.00001 -0.00220 0.00246 0.00026 1.68980 D53 -2.55159 0.00000 -0.00222 0.00245 0.00023 -2.55137 D54 -2.94915 -0.00001 0.00026 -0.00085 -0.00059 -2.94974 D55 -0.74907 -0.00001 0.00018 -0.00110 -0.00092 -0.74999 D56 1.20218 -0.00001 0.00014 -0.00082 -0.00069 1.20149 D57 -2.88093 -0.00001 0.00006 -0.00108 -0.00101 -2.88194 D58 -0.87728 -0.00001 0.00022 -0.00097 -0.00075 -0.87803 D59 1.32280 -0.00001 0.00014 -0.00122 -0.00108 1.32173 D60 1.32184 -0.00000 -0.00046 0.00082 0.00036 1.32220 D61 -0.72477 0.00001 -0.00019 0.00076 0.00057 -0.72420 D62 -2.86067 0.00001 -0.00037 0.00095 0.00058 -2.86008 D63 -1.78852 -0.00001 -0.00045 0.00070 0.00025 -1.78827 D64 2.44806 0.00001 -0.00019 0.00064 0.00045 2.44851 D65 0.31216 0.00001 -0.00036 0.00083 0.00047 0.31263 D66 2.90431 -0.00001 0.00087 -0.00088 -0.00001 2.90430 D67 0.71351 0.00001 0.00108 -0.00068 0.00040 0.71391 D68 -1.22599 -0.00001 0.00070 -0.00083 -0.00013 -1.22612 D69 2.86640 0.00001 0.00091 -0.00063 0.00028 2.86668 D70 0.88692 -0.00001 0.00089 -0.00097 -0.00008 0.88684 D71 -1.30387 0.00001 0.00109 -0.00077 0.00032 -1.30355 Item Value Threshold Converged? Maximum Force 0.000026 0.002500 YES RMS Force 0.000008 0.001667 YES Maximum Displacement 0.001864 0.010000 YES RMS Displacement 0.000435 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.4534 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0941 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0954 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1081 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3921 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3969 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0864 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0865 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3378 -DE/DX = 0.0 ! ! R11 R(4,18) 1.0891 -DE/DX = 0.0 ! ! R12 R(5,9) 1.3991 -DE/DX = 0.0 ! ! R13 R(5,11) 1.3388 -DE/DX = 0.0 ! ! R14 R(5,19) 1.0906 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5522 -DE/DX = 0.0 ! ! R16 R(6,8) 1.5375 -DE/DX = 0.0 ! ! R17 R(6,20) 1.0941 -DE/DX = 0.0 ! ! R18 R(6,21) 1.0941 -DE/DX = 0.0 ! ! R19 R(7,10) 1.5552 -DE/DX = 0.0 ! ! R20 R(7,22) 1.0941 -DE/DX = 0.0 ! ! R21 R(7,23) 1.0938 -DE/DX = 0.0 ! ! R22 R(8,12) 1.4623 -DE/DX = 0.0 ! ! R23 R(8,24) 1.0961 -DE/DX = 0.0 ! ! R24 R(8,25) 1.109 -DE/DX = 0.0 ! ! R25 R(9,10) 1.5137 -DE/DX = 0.0 ! ! R26 R(10,12) 1.4687 -DE/DX = 0.0 ! ! R27 R(10,26) 1.1096 -DE/DX = 0.0 ! ! A1 A(12,1,13) 110.052 -DE/DX = 0.0 ! ! A2 A(12,1,14) 109.5843 -DE/DX = 0.0 ! ! A3 A(12,1,15) 112.7503 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.1087 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.1676 -DE/DX = 0.0 ! ! A6 A(14,1,15) 108.0488 -DE/DX = 0.0 ! ! A7 A(3,2,4) 118.6027 -DE/DX = 0.0 ! ! A8 A(3,2,16) 121.0869 -DE/DX = 0.0 ! ! A9 A(4,2,16) 120.3103 -DE/DX = 0.0 ! ! A10 A(2,3,9) 119.1684 -DE/DX = 0.0 ! ! A11 A(2,3,17) 121.4589 -DE/DX = 0.0 ! ! A12 A(9,3,17) 119.366 -DE/DX = 0.0 ! ! A13 A(2,4,11) 123.3923 -DE/DX = 0.0 ! ! A14 A(2,4,18) 120.4784 -DE/DX = 0.0 ! ! A15 A(11,4,18) 116.1286 -DE/DX = 0.0 ! ! A16 A(9,5,11) 124.6124 -DE/DX = 0.0 ! ! A17 A(9,5,19) 119.5979 -DE/DX = 0.0 ! ! A18 A(11,5,19) 115.7896 -DE/DX = 0.0 ! ! A19 A(7,6,8) 104.1194 -DE/DX = 0.0 ! ! A20 A(7,6,20) 112.7203 -DE/DX = 0.0 ! ! A21 A(7,6,21) 110.441 -DE/DX = 0.0 ! ! A22 A(8,6,20) 111.6387 -DE/DX = 0.0 ! ! A23 A(8,6,21) 110.4915 -DE/DX = 0.0 ! ! A24 A(20,6,21) 107.4603 -DE/DX = 0.0 ! ! A25 A(6,7,10) 105.0072 -DE/DX = 0.0 ! ! A26 A(6,7,22) 112.9558 -DE/DX = 0.0 ! ! A27 A(6,7,23) 110.9623 -DE/DX = 0.0 ! ! A28 A(10,7,22) 110.6388 -DE/DX = 0.0 ! ! A29 A(10,7,23) 110.109 -DE/DX = 0.0 ! ! A30 A(22,7,23) 107.1979 -DE/DX = 0.0 ! ! A31 A(6,8,12) 103.9927 -DE/DX = 0.0 ! ! A32 A(6,8,24) 113.5439 -DE/DX = 0.0 ! ! A33 A(6,8,25) 110.2719 -DE/DX = 0.0 ! ! A34 A(12,8,24) 110.4258 -DE/DX = 0.0 ! ! A35 A(12,8,25) 111.2948 -DE/DX = 0.0 ! ! A36 A(24,8,25) 107.3664 -DE/DX = 0.0 ! ! A37 A(3,9,5) 117.1236 -DE/DX = 0.0 ! ! A38 A(3,9,10) 121.7427 -DE/DX = 0.0 ! ! A39 A(5,9,10) 121.1108 -DE/DX = 0.0 ! ! A40 A(7,10,9) 113.799 -DE/DX = 0.0 ! ! A41 A(7,10,12) 103.1726 -DE/DX = 0.0 ! ! A42 A(7,10,26) 108.3626 -DE/DX = 0.0 ! ! A43 A(9,10,12) 113.025 -DE/DX = 0.0 ! ! A44 A(9,10,26) 108.0103 -DE/DX = 0.0 ! ! A45 A(12,10,26) 110.3503 -DE/DX = 0.0 ! ! A46 A(4,11,5) 117.0961 -DE/DX = 0.0 ! ! A47 A(1,12,8) 113.6023 -DE/DX = 0.0 ! ! A48 A(1,12,10) 114.4623 -DE/DX = 0.0 ! ! A49 A(8,12,10) 105.3508 -DE/DX = 0.0 ! ! D1 D(13,1,12,8) -179.2439 -DE/DX = 0.0 ! ! D2 D(13,1,12,10) 59.6808 -DE/DX = 0.0 ! ! D3 D(14,1,12,8) -60.4899 -DE/DX = 0.0 ! ! D4 D(14,1,12,10) 178.4349 -DE/DX = 0.0 ! ! D5 D(15,1,12,8) 59.8937 -DE/DX = 0.0 ! ! D6 D(15,1,12,10) -61.1816 -DE/DX = 0.0 ! ! D7 D(4,2,3,9) 0.1981 -DE/DX = 0.0 ! ! D8 D(4,2,3,17) 179.2538 -DE/DX = 0.0 ! ! D9 D(16,2,3,9) -179.7204 -DE/DX = 0.0 ! ! D10 D(16,2,3,17) -0.6648 -DE/DX = 0.0 ! ! D11 D(3,2,4,11) -0.5043 -DE/DX = 0.0 ! ! D12 D(3,2,4,18) 179.8129 -DE/DX = 0.0 ! ! D13 D(16,2,4,11) 179.4149 -DE/DX = 0.0 ! ! D14 D(16,2,4,18) -0.2679 -DE/DX = 0.0 ! ! D15 D(2,3,9,5) 0.3739 -DE/DX = 0.0 ! ! D16 D(2,3,9,10) -177.9046 -DE/DX = 0.0 ! ! D17 D(17,3,9,5) -178.7018 -DE/DX = 0.0 ! ! D18 D(17,3,9,10) 3.0197 -DE/DX = 0.0 ! ! D19 D(2,4,11,5) 0.1782 -DE/DX = 0.0 ! ! D20 D(18,4,11,5) 179.8738 -DE/DX = 0.0 ! ! D21 D(11,5,9,3) -0.7444 -DE/DX = 0.0 ! ! D22 D(11,5,9,10) 177.5457 -DE/DX = 0.0 ! ! D23 D(19,5,9,3) 179.1788 -DE/DX = 0.0 ! ! D24 D(19,5,9,10) -2.5311 -DE/DX = 0.0 ! ! D25 D(9,5,11,4) 0.4683 -DE/DX = 0.0 ! ! D26 D(19,5,11,4) -179.4575 -DE/DX = 0.0 ! ! D27 D(8,6,7,10) -2.3083 -DE/DX = 0.0 ! ! D28 D(8,6,7,22) 118.3461 -DE/DX = 0.0 ! ! D29 D(8,6,7,23) -121.2474 -DE/DX = 0.0 ! ! D30 D(20,6,7,10) -123.4767 -DE/DX = 0.0 ! ! D31 D(20,6,7,22) -2.8223 -DE/DX = 0.0 ! ! D32 D(20,6,7,23) 117.5842 -DE/DX = 0.0 ! ! D33 D(21,6,7,10) 116.3107 -DE/DX = 0.0 ! ! D34 D(21,6,7,22) -123.0349 -DE/DX = 0.0 ! ! D35 D(21,6,7,23) -2.6284 -DE/DX = 0.0 ! ! D36 D(7,6,8,12) 26.7602 -DE/DX = 0.0 ! ! D37 D(7,6,8,24) 146.8201 -DE/DX = 0.0 ! ! D38 D(7,6,8,25) -92.6479 -DE/DX = 0.0 ! ! D39 D(20,6,8,12) 148.6473 -DE/DX = 0.0 ! ! D40 D(20,6,8,24) -91.2927 -DE/DX = 0.0 ! ! D41 D(20,6,8,25) 29.2393 -DE/DX = 0.0 ! ! D42 D(21,6,8,12) -91.8243 -DE/DX = 0.0 ! ! D43 D(21,6,8,24) 28.2357 -DE/DX = 0.0 ! ! D44 D(21,6,8,25) 148.7677 -DE/DX = 0.0 ! ! D45 D(6,7,10,9) -145.5442 -DE/DX = 0.0 ! ! D46 D(6,7,10,12) -22.7069 -DE/DX = 0.0 ! ! D47 D(6,7,10,26) 94.294 -DE/DX = 0.0 ! ! D48 D(22,7,10,9) 92.2841 -DE/DX = 0.0 ! ! D49 D(22,7,10,12) -144.8786 -DE/DX = 0.0 ! ! D50 D(22,7,10,26) -27.8777 -DE/DX = 0.0 ! ! D51 D(23,7,10,9) -26.0337 -DE/DX = 0.0 ! ! D52 D(23,7,10,12) 96.8036 -DE/DX = 0.0 ! ! D53 D(23,7,10,26) -146.1955 -DE/DX = 0.0 ! ! D54 D(6,8,12,1) -168.9736 -DE/DX = 0.0 ! ! D55 D(6,8,12,10) -42.9183 -DE/DX = 0.0 ! ! D56 D(24,8,12,1) 68.8797 -DE/DX = 0.0 ! ! D57 D(24,8,12,10) -165.0651 -DE/DX = 0.0 ! ! D58 D(25,8,12,1) -50.2642 -DE/DX = 0.0 ! ! D59 D(25,8,12,10) 75.791 -DE/DX = 0.0 ! ! D60 D(3,9,10,7) 75.7358 -DE/DX = 0.0 ! ! D61 D(3,9,10,12) -41.526 -DE/DX = 0.0 ! ! D62 D(3,9,10,26) -163.9041 -DE/DX = 0.0 ! ! D63 D(5,9,10,7) -102.4746 -DE/DX = 0.0 ! ! D64 D(5,9,10,12) 140.2636 -DE/DX = 0.0 ! ! D65 D(5,9,10,26) 17.8855 -DE/DX = 0.0 ! ! D66 D(7,10,12,1) 166.4045 -DE/DX = 0.0 ! ! D67 D(7,10,12,8) 40.8811 -DE/DX = 0.0 ! ! D68 D(9,10,12,1) -70.244 -DE/DX = 0.0 ! ! D69 D(9,10,12,8) 164.2326 -DE/DX = 0.0 ! ! D70 D(26,10,12,1) 50.8169 -DE/DX = 0.0 ! ! D71 D(26,10,12,8) -74.7064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.692183 0.000000 3 C 3.545032 1.392097 0.000000 4 C 5.304847 1.396868 2.398133 0.000000 5 C 4.022717 2.716469 2.388157 2.283306 0.000000 6 C 3.706312 5.650001 4.299768 6.373187 4.874430 7 C 3.717210 4.538711 3.299810 5.069293 3.521247 8 C 2.439747 5.640723 4.254092 6.380593 4.843426 9 C 3.087765 2.407796 1.399954 2.743138 1.399094 10 C 2.457085 3.811340 2.545728 4.255216 2.537142 11 N 5.055432 2.407848 2.801567 1.337753 1.338797 12 N 1.453368 4.319900 2.968770 5.056665 3.695152 13 H 1.094148 3.973469 3.047683 4.523613 3.553858 14 H 1.095420 5.370539 4.247425 6.131561 5.057548 15 H 1.108086 5.420872 4.321873 5.810363 4.217422 16 H 5.363154 1.086449 2.163370 2.159502 3.802133 17 H 3.407918 2.167276 1.086485 3.397290 3.378281 18 H 6.304821 2.163481 3.392797 1.089098 3.255549 19 H 4.263652 3.806646 3.383870 3.254309 1.090618 20 H 4.497046 6.629241 5.302464 7.250218 5.583645 21 H 4.253550 5.755897 4.449046 6.654040 5.471110 22 H 4.479230 5.138155 4.039467 5.422149 3.666034 23 H 4.305118 4.060368 2.945641 4.713850 3.618307 24 H 2.780604 6.200831 4.832303 7.085556 5.750684 25 H 2.658858 6.337347 4.984802 6.904096 5.110042 26 H 2.669714 4.535358 3.416145 4.696130 2.607117 6 7 8 9 10 6 C 0.000000 7 C 1.552201 0.000000 8 C 1.537529 2.436737 0.000000 9 C 3.766201 2.570908 3.701632 0.000000 10 C 2.465369 1.555179 2.330775 1.513659 0.000000 11 N 6.077336 4.685922 6.076910 2.424411 3.794756 12 N 2.364218 2.369971 1.462280 2.487449 1.468722 13 H 4.454126 4.149572 3.381349 2.768617 2.719176 14 H 4.114437 4.450803 2.699477 4.038836 3.392573 15 H 4.045144 4.051476 2.748436 3.560809 2.777569 16 H 6.307674 5.323211 6.304463 3.402931 4.704486 17 H 3.936770 3.284632 3.860987 2.152233 2.750856 18 H 7.439164 6.120109 7.461260 3.831854 5.343247 19 H 4.999266 3.676283 4.958516 2.157360 2.742425 20 H 1.094083 2.217695 2.191262 4.628010 3.255702 21 H 1.094138 2.189228 2.176913 4.246376 3.183461 22 H 2.220617 1.094113 3.194698 3.096820 2.194349 23 H 2.195589 1.093830 3.197285 2.622730 2.187407 24 H 2.216224 3.368794 1.096052 4.524167 3.295636 25 H 2.185292 2.963929 1.109018 4.185817 2.726732 26 H 2.985624 2.176478 2.705936 2.135648 1.109606 11 12 13 14 15 11 N 0.000000 12 N 4.837786 0.000000 13 H 4.378598 2.097597 0.000000 14 H 6.024640 2.092728 1.772618 0.000000 15 H 5.323045 2.141427 1.783555 1.783241 0.000000 16 H 3.378229 5.012350 4.622933 5.884896 6.198801 17 H 3.887910 2.699066 3.091111 3.876542 4.357107 18 H 2.063724 6.123675 5.455922 7.093948 6.803442 19 H 2.062117 4.003731 3.953263 5.352729 4.178384 20 H 6.828469 3.282837 5.327664 4.888158 4.626183 21 H 6.561299 2.885815 4.936223 4.485680 4.791762 22 H 4.827998 3.266010 4.902127 5.296588 4.595283 23 H 4.565283 2.929625 4.562976 4.981410 4.829963 24 H 6.921658 2.111464 3.751325 2.588785 3.218179 25 H 6.409528 2.132152 3.679850 2.976828 2.497228 26 H 3.942304 2.126466 2.989823 3.689095 2.524092 16 17 18 19 20 16 H 0.000000 17 H 2.520120 0.000000 18 H 2.497589 4.313024 0.000000 19 H 4.891837 4.290651 4.119815 0.000000 20 H 7.328640 5.008850 8.314114 5.532370 0.000000 21 H 6.249873 3.868610 7.680710 5.761800 1.764231 22 H 6.001388 4.219047 6.432655 3.554560 2.402011 23 H 4.720505 2.862599 5.703786 4.015946 2.935101 24 H 6.727969 4.234259 8.142964 5.953659 2.783642 25 H 7.096934 4.756984 7.988138 4.995552 2.382605 26 H 5.515454 3.780929 5.752712 2.361925 3.487343 21 22 23 24 25 21 H 0.000000 22 H 2.960881 0.000000 23 H 2.326119 1.761038 0.000000 24 H 2.409856 4.193981 3.953193 0.000000 25 H 3.044376 3.416938 3.921368 1.776763 0.000000 26 H 3.913599 2.344565 3.027176 3.747075 2.637758 26 26 H 0.000000 Framework group C1[X(C10H14N2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400866 2.107459 -0.380916 2 6 0 -2.557504 0.237578 1.307702 3 6 0 -1.185200 0.174131 1.082560 4 6 0 -3.422622 -0.011564 0.239649 5 6 0 -1.678484 -0.349723 -1.194618 6 6 0 2.833461 -1.211701 0.436154 7 6 0 1.389465 -1.589138 0.009840 8 6 0 2.949427 0.281214 0.087226 9 6 0 -0.717795 -0.131571 -0.201165 10 6 0 0.760265 -0.261634 -0.500477 11 7 0 -3.001676 -0.299923 -0.996975 12 7 0 1.572776 0.769031 0.158840 13 1 0 0.356230 2.418814 -0.286295 14 1 0 2.019089 2.813456 0.184164 15 1 0 1.687274 2.178840 -1.448965 16 1 0 -2.954287 0.476570 2.290462 17 1 0 -0.470572 0.371320 1.876836 18 1 0 -4.501662 0.026937 0.382213 19 1 0 -1.358962 -0.577385 -2.212224 20 1 0 3.594766 -1.806380 -0.077448 21 1 0 2.966968 -1.365278 1.511202 22 1 0 1.361496 -2.354538 -0.771482 23 1 0 0.818375 -1.973631 0.859831 24 1 0 3.590715 0.843250 0.775845 25 1 0 3.368506 0.406192 -0.931928 26 1 0 0.893093 -0.212228 -1.600996 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0354386 0.5765836 0.5441760 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32675 -14.32394 -10.21995 -10.21647 -10.21550 Alpha occ. eigenvalues -- -10.20772 -10.20186 -10.19986 -10.19740 -10.19470 Alpha occ. eigenvalues -- -10.18673 -10.18590 -0.93852 -0.93010 -0.80577 Alpha occ. eigenvalues -- -0.78138 -0.76639 -0.71299 -0.67466 -0.62791 Alpha occ. eigenvalues -- -0.62169 -0.58344 -0.56356 -0.51835 -0.49429 Alpha occ. eigenvalues -- -0.48543 -0.47476 -0.44467 -0.43877 -0.43089 Alpha occ. eigenvalues -- -0.41322 -0.39651 -0.39195 -0.38640 -0.37322 Alpha occ. eigenvalues -- -0.35982 -0.35530 -0.34561 -0.33923 -0.32484 Alpha occ. eigenvalues -- -0.27702 -0.25047 -0.24739 -0.21934 Alpha virt. eigenvalues -- -0.01943 -0.00518 0.08205 0.10112 0.11040 Alpha virt. eigenvalues -- 0.11394 0.13224 0.13711 0.15102 0.15620 Alpha virt. eigenvalues -- 0.16441 0.16824 0.17852 0.17929 0.18355 Alpha virt. eigenvalues -- 0.19316 0.20103 0.20469 0.21930 0.23359 Alpha virt. eigenvalues -- 0.24260 0.26711 0.27821 0.28856 0.31194 Alpha virt. eigenvalues -- 0.33608 0.35568 0.37830 0.43897 0.45962 Alpha virt. eigenvalues -- 0.50430 0.51396 0.51658 0.52898 0.54596 Alpha virt. eigenvalues -- 0.55816 0.57274 0.58398 0.59264 0.59629 Alpha virt. eigenvalues -- 0.60406 0.61395 0.62388 0.63423 0.64490 Alpha virt. eigenvalues -- 0.65073 0.66018 0.67870 0.68670 0.69975 Alpha virt. eigenvalues -- 0.73292 0.74450 0.76701 0.78058 0.81124 Alpha virt. eigenvalues -- 0.82489 0.83555 0.83996 0.84657 0.84927 Alpha virt. eigenvalues -- 0.85725 0.85994 0.86879 0.87947 0.88052 Alpha virt. eigenvalues -- 0.90080 0.91009 0.91754 0.93077 0.93406 Alpha virt. eigenvalues -- 0.94713 0.95987 0.98011 0.98801 1.01074 Alpha virt. eigenvalues -- 1.02824 1.04990 1.09645 1.12203 1.14572 Alpha virt. eigenvalues -- 1.19720 1.21806 1.24170 1.26402 1.28763 Alpha virt. eigenvalues -- 1.33220 1.37501 1.39144 1.41405 1.43577 Alpha virt. eigenvalues -- 1.45817 1.49249 1.50899 1.52527 1.53383 Alpha virt. eigenvalues -- 1.56655 1.59233 1.68388 1.72115 1.73378 Alpha virt. eigenvalues -- 1.77969 1.78183 1.80089 1.83029 1.85771 Alpha virt. eigenvalues -- 1.86305 1.86896 1.89455 1.93160 1.94671 Alpha virt. eigenvalues -- 1.95083 1.96233 1.99246 2.03546 2.04690 Alpha virt. eigenvalues -- 2.07029 2.08419 2.12104 2.13174 2.14927 Alpha virt. eigenvalues -- 2.15132 2.17242 2.19821 2.20302 2.22054 Alpha virt. eigenvalues -- 2.23611 2.27034 2.27482 2.32672 2.34534 Alpha virt. eigenvalues -- 2.36658 2.38967 2.42064 2.42486 2.50074 Alpha virt. eigenvalues -- 2.51569 2.55040 2.57677 2.61636 2.63911 Alpha virt. eigenvalues -- 2.66631 2.68618 2.69680 2.74898 2.75548 Alpha virt. eigenvalues -- 2.80156 2.83604 2.87023 2.92167 2.93324 Alpha virt. eigenvalues -- 3.09498 3.38480 4.06968 4.08247 4.13083 Alpha virt. eigenvalues -- 4.14936 4.18310 4.23953 4.27593 4.31542 Alpha virt. eigenvalues -- 4.38417 4.51377 4.64113 4.68221 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.301789 2 C -0.142456 3 C -0.138567 4 C 0.038263 5 C -0.017786 6 C -0.284515 7 C -0.283775 8 C -0.111055 9 C 0.134785 10 C -0.018181 11 N -0.411982 12 N -0.398855 13 H 0.159694 14 H 0.149878 15 H 0.120123 16 H 0.135273 17 H 0.152855 18 H 0.138893 19 H 0.134875 20 H 0.141441 21 H 0.148313 22 H 0.144728 23 H 0.150988 24 H 0.140831 25 H 0.110118 26 H 0.107904 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.127906 2 C -0.007183 3 C 0.014288 4 C 0.177156 5 C 0.117088 6 C 0.005239 7 C 0.011941 8 C 0.139894 9 C 0.134785 10 C 0.089723 11 N -0.411982 12 N -0.398855 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2254.2024 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1222 Y= 0.2139 Z= 1.1877 Tot= 2.4413 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C10H14N2\MILO\17-Jan-2007\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\nicotine_4007\\0,1\C,-0.0702084823,- 1.6283506057,-1.9729294847\C,2.153666857,1.9085534387,0.1627827586\C,1 .4276427261,0.7220479545,0.2178063851\C,1.474009037,3.0959769759,-0.11 88743249\C,-0.521738376,2.001350237,-0.2985199003\C,-1.12922169,-2.500 042035,1.4702370816\C,-1.093853812,-0.9496177026,1.5355059212\C,-0.920 0966358,-2.8175966244,-0.0195349566\C,0.0473739604,0.7553638745,-0.013 75363\C,-0.8057344633,-0.4916514265,0.077481341\N,0.1575503662,3.15389 1447,-0.3494520888\N,-0.1670395263,-1.6698587642,-0.5233851586\H,0.513 8965575,-0.7574189174,-2.2851149876\H,0.4410014996,-2.5278983513,-2.33 26846916\H,-1.0605297982,-1.5753982766,-2.4672116611\H,3.2266653483,1. 9180532399,0.3329462878\H,1.9109358629,-0.2295170298,0.4212793016\H,2. 0113251188,4.042113163,-0.166321993\H,-1.5914945802,2.0718236354,-0.49 87762705\H,-2.069128425,-2.9173740955,1.8436348197\H,-0.3195111121,-2. 9263215462,2.0700650298\H,-2.0308949038,-0.5162785105,1.8977951082\H,- 0.2986094886,-0.6040594441,2.2023191958\H,-0.365212713,-3.7462810762,- 0.1955436058\H,-1.8984156623,-2.9141741747,-0.5328445027\H,-1.77463831 ,-0.2817019139,-0.4208884449\\Version=IA64L-G03RevC.02\State=1-A\HF=-4 98.9857283\RMSD=4.443e-09\RMSF=1.763e-05\Dipole=0.1182922,-0.9367039,0 .176381\PG=C01 [X(C10H14N2)]\\@ THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 23 minutes 7.4 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 18:45:59 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-10247.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 11572. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------- nicotine_4007 ------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-0.0702084823,-1.6283506057,-1.9729294847 C,0,2.153666857,1.9085534387,0.1627827586 C,0,1.4276427261,0.7220479545,0.2178063851 C,0,1.474009037,3.0959769759,-0.1188743249 C,0,-0.521738376,2.001350237,-0.2985199003 C,0,-1.12922169,-2.500042035,1.4702370816 C,0,-1.093853812,-0.9496177026,1.5355059212 C,0,-0.9200966358,-2.8175966244,-0.0195349566 C,0,0.0473739604,0.7553638745,-0.01375363 C,0,-0.8057344633,-0.4916514265,0.077481341 N,0,0.1575503662,3.153891447,-0.3494520888 N,0,-0.1670395263,-1.6698587642,-0.5233851586 H,0,0.5138965575,-0.7574189174,-2.2851149876 H,0,0.4410014996,-2.5278983513,-2.3326846916 H,0,-1.0605297982,-1.5753982766,-2.4672116611 H,0,3.2266653483,1.9180532399,0.3329462878 H,0,1.9109358629,-0.2295170298,0.4212793016 H,0,2.0113251188,4.042113163,-0.166321993 H,0,-1.5914945802,2.0718236354,-0.4987762705 H,0,-2.069128425,-2.9173740955,1.8436348197 H,0,-0.3195111121,-2.9263215462,2.0700650298 H,0,-2.0308949038,-0.5162785105,1.8977951082 H,0,-0.2986094886,-0.6040594441,2.2023191958 H,0,-0.365212713,-3.7462810762,-0.1955436058 H,0,-1.8984156623,-2.9141741747,-0.5328445027 H,0,-1.77463831,-0.2817019139,-0.4208884449 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.692183 0.000000 3 C 3.545032 1.392097 0.000000 4 C 5.304847 1.396868 2.398133 0.000000 5 C 4.022717 2.716469 2.388157 2.283306 0.000000 6 C 3.706312 5.650001 4.299768 6.373187 4.874430 7 C 3.717210 4.538711 3.299810 5.069293 3.521247 8 C 2.439747 5.640723 4.254092 6.380593 4.843426 9 C 3.087765 2.407796 1.399954 2.743138 1.399094 10 C 2.457085 3.811340 2.545728 4.255216 2.537142 11 N 5.055432 2.407848 2.801567 1.337753 1.338797 12 N 1.453368 4.319900 2.968770 5.056665 3.695152 13 H 1.094148 3.973469 3.047683 4.523613 3.553858 14 H 1.095420 5.370539 4.247425 6.131561 5.057548 15 H 1.108086 5.420872 4.321873 5.810363 4.217422 16 H 5.363154 1.086449 2.163370 2.159502 3.802133 17 H 3.407918 2.167276 1.086485 3.397290 3.378281 18 H 6.304821 2.163481 3.392797 1.089098 3.255549 19 H 4.263652 3.806646 3.383870 3.254309 1.090618 20 H 4.497046 6.629241 5.302464 7.250218 5.583645 21 H 4.253550 5.755897 4.449046 6.654040 5.471110 22 H 4.479230 5.138155 4.039467 5.422149 3.666034 23 H 4.305118 4.060368 2.945641 4.713850 3.618307 24 H 2.780604 6.200831 4.832303 7.085556 5.750684 25 H 2.658858 6.337347 4.984802 6.904096 5.110042 26 H 2.669714 4.535358 3.416145 4.696130 2.607117 6 7 8 9 10 6 C 0.000000 7 C 1.552201 0.000000 8 C 1.537529 2.436737 0.000000 9 C 3.766201 2.570908 3.701632 0.000000 10 C 2.465369 1.555179 2.330775 1.513659 0.000000 11 N 6.077336 4.685922 6.076910 2.424411 3.794756 12 N 2.364218 2.369971 1.462280 2.487449 1.468722 13 H 4.454126 4.149572 3.381349 2.768617 2.719176 14 H 4.114437 4.450803 2.699477 4.038836 3.392573 15 H 4.045144 4.051476 2.748436 3.560809 2.777569 16 H 6.307674 5.323211 6.304463 3.402931 4.704486 17 H 3.936770 3.284632 3.860987 2.152233 2.750856 18 H 7.439164 6.120109 7.461260 3.831854 5.343247 19 H 4.999266 3.676283 4.958516 2.157360 2.742425 20 H 1.094083 2.217695 2.191262 4.628010 3.255702 21 H 1.094138 2.189228 2.176913 4.246376 3.183461 22 H 2.220617 1.094113 3.194698 3.096820 2.194349 23 H 2.195589 1.093830 3.197285 2.622730 2.187407 24 H 2.216224 3.368794 1.096052 4.524167 3.295636 25 H 2.185292 2.963929 1.109018 4.185817 2.726732 26 H 2.985624 2.176478 2.705936 2.135648 1.109606 11 12 13 14 15 11 N 0.000000 12 N 4.837786 0.000000 13 H 4.378598 2.097597 0.000000 14 H 6.024640 2.092728 1.772618 0.000000 15 H 5.323045 2.141427 1.783555 1.783241 0.000000 16 H 3.378229 5.012350 4.622933 5.884896 6.198801 17 H 3.887910 2.699066 3.091111 3.876542 4.357107 18 H 2.063724 6.123675 5.455922 7.093948 6.803442 19 H 2.062117 4.003731 3.953263 5.352729 4.178384 20 H 6.828469 3.282837 5.327664 4.888158 4.626183 21 H 6.561299 2.885815 4.936223 4.485680 4.791762 22 H 4.827998 3.266010 4.902127 5.296588 4.595283 23 H 4.565283 2.929625 4.562976 4.981410 4.829963 24 H 6.921658 2.111464 3.751325 2.588785 3.218179 25 H 6.409528 2.132152 3.679850 2.976828 2.497228 26 H 3.942304 2.126466 2.989823 3.689095 2.524092 16 17 18 19 20 16 H 0.000000 17 H 2.520120 0.000000 18 H 2.497589 4.313024 0.000000 19 H 4.891837 4.290651 4.119815 0.000000 20 H 7.328640 5.008850 8.314114 5.532370 0.000000 21 H 6.249873 3.868610 7.680710 5.761800 1.764231 22 H 6.001388 4.219047 6.432655 3.554560 2.402011 23 H 4.720505 2.862599 5.703786 4.015946 2.935101 24 H 6.727969 4.234259 8.142964 5.953659 2.783642 25 H 7.096934 4.756984 7.988138 4.995552 2.382605 26 H 5.515454 3.780929 5.752712 2.361925 3.487343 21 22 23 24 25 21 H 0.000000 22 H 2.960881 0.000000 23 H 2.326119 1.761038 0.000000 24 H 2.409856 4.193981 3.953193 0.000000 25 H 3.044376 3.416938 3.921368 1.776763 0.000000 26 H 3.913599 2.344565 3.027176 3.747075 2.637758 26 26 H 0.000000 Framework group C1[X(C10H14N2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400866 2.107459 -0.380916 2 6 0 -2.557504 0.237578 1.307702 3 6 0 -1.185200 0.174131 1.082560 4 6 0 -3.422622 -0.011564 0.239649 5 6 0 -1.678484 -0.349723 -1.194618 6 6 0 2.833461 -1.211701 0.436154 7 6 0 1.389465 -1.589138 0.009840 8 6 0 2.949427 0.281214 0.087226 9 6 0 -0.717795 -0.131571 -0.201165 10 6 0 0.760265 -0.261634 -0.500477 11 7 0 -3.001676 -0.299923 -0.996975 12 7 0 1.572776 0.769031 0.158840 13 1 0 0.356230 2.418814 -0.286295 14 1 0 2.019089 2.813456 0.184164 15 1 0 1.687274 2.178840 -1.448965 16 1 0 -2.954287 0.476570 2.290462 17 1 0 -0.470572 0.371320 1.876836 18 1 0 -4.501662 0.026937 0.382213 19 1 0 -1.358962 -0.577385 -2.212224 20 1 0 3.594766 -1.806380 -0.077448 21 1 0 2.966968 -1.365278 1.511202 22 1 0 1.361496 -2.354538 -0.771482 23 1 0 0.818375 -1.973631 0.859831 24 1 0 3.590715 0.843250 0.775845 25 1 0 3.368506 0.406192 -0.931928 26 1 0 0.893093 -0.212228 -1.600996 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0354386 0.5765836 0.5441760 178 basis functions, 264 primitive gaussians, 178 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.3473451195 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -495.717351700 A.U. after 12 cycles Convg = 0.3767D-08 -V/T = 2.0089 S**2 = 0.0000 NROrb= 178 NOA= 44 NOB= 44 NVA= 134 NVB= 134 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 169.7366 Anisotropy = 52.5043 XX= 145.0823 YX= -7.6049 ZX= -2.1016 XY= -7.9774 YY= 198.5202 ZY= -14.6170 XZ= -2.7055 YZ= -14.5101 ZZ= 165.6073 Eigenvalues: 142.9419 161.5285 204.7395 2 C Isotropic = 95.3928 Anisotropy = 154.2140 XX= 82.3000 YX= 4.0709 ZX= 13.6623 XY= 7.9023 YY= 188.1382 ZY= -41.9147 XZ= 28.1780 YZ= -43.7460 ZZ= 15.7404 Eigenvalues: -0.0508 88.0271 198.2022 3 C Isotropic = 87.1856 Anisotropy = 173.7007 XX= 35.0507 YX= -4.2989 ZX= -29.2915 XY= 0.3367 YY= 192.9369 ZY= -39.4846 XZ= -36.0775 YZ= -42.1510 ZZ= 33.5691 Eigenvalues: -3.4108 61.9814 202.9861 4 C Isotropic = 72.6232 Anisotropy = 151.2455 XX= -14.0385 YX= 3.7219 ZX= 11.7764 XY= 6.5267 YY= 167.3110 ZY= -25.9065 XZ= 34.7751 YZ= -25.8063 ZZ= 64.5969 Eigenvalues: -21.1709 65.5868 173.4535 5 C Isotropic = 71.8994 Anisotropy = 136.2896 XX= 57.6167 YX= 10.9973 ZX= 45.1134 XY= 14.7433 YY= 155.0271 ZY= -33.1306 XZ= 25.0056 YZ= -35.8271 ZZ= 3.0544 Eigenvalues: -21.6855 74.6245 162.7591 6 C Isotropic = 183.0021 Anisotropy = 19.0330 XX= 192.3484 YX= 4.3232 ZX= 6.6878 XY= -0.0422 YY= 194.3000 ZY= -4.8383 XZ= 8.5440 YZ= -6.0462 ZZ= 162.3579 Eigenvalues: 159.5686 193.7470 195.6908 7 C Isotropic = 170.8757 Anisotropy = 42.4126 XX= 184.7589 YX= -7.9519 ZX= 11.8558 XY= -13.3526 YY= 179.6926 ZY= -11.6623 XZ= 12.0904 YZ= -14.1887 ZZ= 148.1757 Eigenvalues: 142.0015 171.4749 199.1508 8 C Isotropic = 154.6635 Anisotropy = 59.4372 XX= 185.5755 YX= -15.9868 ZX= 6.0575 XY= -20.7008 YY= 152.2048 ZY= -7.3506 XZ= 0.5048 YZ= -9.2605 ZZ= 126.2101 Eigenvalues: 123.7046 145.9976 194.2883 9 C Isotropic = 82.2685 Anisotropy = 161.8255 XX= 2.2584 YX= 3.0312 ZX= 4.3189 XY= -1.0105 YY= 182.8092 ZY= -30.6499 XZ= -2.2542 YZ= -30.7520 ZZ= 61.7381 Eigenvalues: 2.2260 54.4274 190.1522 10 C Isotropic = 143.6050 Anisotropy = 45.5473 XX= 152.3069 YX= 18.2664 ZX= 8.0686 XY= 18.0724 YY= 149.8198 ZY= 9.6438 XZ= 15.8587 YZ= 7.4156 ZZ= 128.6883 Eigenvalues: 123.6351 133.2101 173.9698 11 N Isotropic = -40.9914 Anisotropy = 530.9280 XX= -243.2575 YX= 30.8010 ZX= 122.6449 XY= 35.0757 YY= 287.2217 ZY= -111.6448 XZ= 117.9824 YZ= -110.4212 ZZ= -166.9385 Eigenvalues: -345.1529 -90.7819 312.9605 12 N Isotropic = 219.9233 Anisotropy = 44.4965 XX= 240.8397 YX= -5.0460 ZX= 17.7809 XY= 10.8276 YY= 243.0506 ZY= 3.0291 XZ= 13.5238 YZ= 18.5691 ZZ= 175.8794 Eigenvalues: 170.9427 239.2395 249.5876 13 H Isotropic = 29.5802 Anisotropy = 8.4836 XX= 31.6099 YX= -3.3021 ZX= -0.9768 XY= -1.8502 YY= 33.3945 ZY= -0.5944 XZ= -1.1357 YZ= -1.6106 ZZ= 23.7361 Eigenvalues: 23.3776 30.1270 35.2359 14 H Isotropic = 29.5476 Anisotropy = 12.6319 XX= 26.2749 YX= 2.4579 ZX= 1.6855 XY= 4.4380 YY= 36.1617 ZY= 3.3515 XZ= 1.5002 YZ= 1.7517 ZZ= 26.2062 Eigenvalues: 24.5898 26.0841 37.9689 15 H Isotropic = 30.5611 Anisotropy = 10.5237 XX= 27.1533 YX= 0.4684 ZX= -0.8453 XY= 2.2632 YY= 31.0708 ZY= -5.6431 XZ= -1.7534 YZ= -4.0221 ZZ= 33.4592 Eigenvalues: 26.6961 27.4103 37.5769 16 H Isotropic = 24.5259 Anisotropy = 4.4975 XX= 27.3653 YX= -0.2366 ZX= -1.2166 XY= -0.0257 YY= 21.8830 ZY= 0.7075 XZ= -0.1510 YZ= 0.5366 ZZ= 24.3295 Eigenvalues: 21.7338 24.3198 27.5243 17 H Isotropic = 23.6963 Anisotropy = 9.8033 XX= 26.6972 YX= -0.6994 ZX= -4.6466 XY= -0.0762 YY= 19.4240 ZY= 1.5728 XZ= -3.7777 YZ= 0.7484 ZZ= 24.9676 Eigenvalues: 19.1471 21.7099 30.2318 18 H Isotropic = 23.1260 Anisotropy = 4.6401 XX= 24.9713 YX= 0.2919 ZX= 1.1163 XY= 0.3029 YY= 20.0040 ZY= 1.0858 XZ= 1.6129 YZ= 1.0890 ZZ= 24.4027 Eigenvalues: 19.7498 23.4088 26.2195 19 H Isotropic = 23.2582 Anisotropy = 8.6091 XX= 26.2548 YX= 0.6721 ZX= 3.7161 XY= 0.3974 YY= 19.4320 ZY= 0.5907 XZ= 3.4114 YZ= 1.2710 ZZ= 24.0877 Eigenvalues: 19.2478 21.5292 28.9976 20 H Isotropic = 30.3177 Anisotropy = 13.0583 XX= 34.1016 YX= -5.4357 ZX= -2.3342 XY= -5.6405 YY= 31.2009 ZY= 1.8971 XZ= -2.0496 YZ= 2.0506 ZZ= 25.6505 Eigenvalues: 24.9792 26.9506 39.0232 21 H Isotropic = 29.7638 Anisotropy = 12.7512 XX= 27.9009 YX= -0.3878 ZX= 4.5269 XY= -0.8131 YY= 26.6737 ZY= -4.3147 XZ= 4.5182 YZ= -3.6919 ZZ= 34.7167 Eigenvalues: 24.3227 26.7040 38.2646 22 H Isotropic = 29.7843 Anisotropy = 10.4011 XX= 27.4986 YX= 0.0837 ZX= 1.6636 XY= -1.4057 YY= 34.1007 ZY= 5.1233 XZ= 1.7114 YZ= 4.5522 ZZ= 27.7536 Eigenvalues: 24.1684 28.4661 36.7183 23 H Isotropic = 30.1183 Anisotropy = 8.4619 XX= 31.5547 YX= 2.2537 ZX= -2.6667 XY= -0.0522 YY= 29.9085 ZY= -5.2545 XZ= -2.0989 YZ= -4.5784 ZZ= 28.8917 Eigenvalues: 24.2979 30.2974 35.7596 24 H Isotropic = 28.9114 Anisotropy = 11.4215 XX= 32.7950 YX= 3.3997 ZX= 5.4189 XY= 2.4331 YY= 27.6784 ZY= 1.6996 XZ= 3.8313 YZ= 1.9797 ZZ= 26.2609 Eigenvalues: 23.8349 26.3736 36.5258 25 H Isotropic = 29.8428 Anisotropy = 9.5593 XX= 32.0954 YX= 0.6247 ZX= -5.4479 XY= 0.1967 YY= 28.2099 ZY= -1.4171 XZ= -4.7720 YZ= -2.1328 ZZ= 29.2233 Eigenvalues: 24.9149 28.3979 36.2157 26 H Isotropic = 29.2609 Anisotropy = 7.9377 XX= 27.8095 YX= -0.2401 ZX= 2.4273 XY= 0.0164 YY= 26.4070 ZY= 1.0969 XZ= 2.5645 YZ= 0.4149 ZZ= 33.5661 Eigenvalues: 26.1628 27.0672 34.5526 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31736 -14.31639 -10.21392 -10.21195 -10.21118 Alpha occ. eigenvalues -- -10.19968 -10.19581 -10.19439 -10.19214 -10.18971 Alpha occ. eigenvalues -- -10.17791 -10.17647 -0.98506 -0.97366 -0.84084 Alpha occ. eigenvalues -- -0.81210 -0.79834 -0.74223 -0.69661 -0.65404 Alpha occ. eigenvalues -- -0.64843 -0.60292 -0.58519 -0.53985 -0.51809 Alpha occ. eigenvalues -- -0.50448 -0.49599 -0.46132 -0.45474 -0.44271 Alpha occ. eigenvalues -- -0.42939 -0.41611 -0.41061 -0.39838 -0.38769 Alpha occ. eigenvalues -- -0.37468 -0.36874 -0.36186 -0.35225 -0.33091 Alpha occ. eigenvalues -- -0.29316 -0.26708 -0.25042 -0.21953 Alpha virt. eigenvalues -- -0.01123 -0.00093 0.11050 0.12558 0.13896 Alpha virt. eigenvalues -- 0.14789 0.15053 0.16576 0.17488 0.18839 Alpha virt. eigenvalues -- 0.19679 0.19967 0.20971 0.21479 0.21887 Alpha virt. eigenvalues -- 0.22161 0.22757 0.23483 0.24895 0.26631 Alpha virt. eigenvalues -- 0.27253 0.29247 0.31239 0.31994 0.34159 Alpha virt. eigenvalues -- 0.36579 0.39126 0.41842 0.53291 0.54387 Alpha virt. eigenvalues -- 0.66608 0.67284 0.69742 0.70616 0.71389 Alpha virt. eigenvalues -- 0.72078 0.74562 0.74679 0.75974 0.77253 Alpha virt. eigenvalues -- 0.78416 0.78910 0.79972 0.81298 0.81985 Alpha virt. eigenvalues -- 0.83333 0.85097 0.86301 0.86592 0.88289 Alpha virt. eigenvalues -- 0.90586 0.91684 0.93448 0.95944 0.99616 Alpha virt. eigenvalues -- 1.00836 1.01438 1.03334 1.04332 1.06828 Alpha virt. eigenvalues -- 1.07039 1.09028 1.09575 1.11721 1.12111 Alpha virt. eigenvalues -- 1.13092 1.13611 1.15612 1.21212 1.24604 Alpha virt. eigenvalues -- 1.25086 1.27609 1.36331 1.37535 1.39484 Alpha virt. eigenvalues -- 1.41575 1.44993 1.45518 1.48317 1.55110 Alpha virt. eigenvalues -- 1.63278 1.64536 1.71229 1.75048 1.86414 Alpha virt. eigenvalues -- 1.91115 1.92135 1.98200 1.99087 2.01296 Alpha virt. eigenvalues -- 2.03042 2.04275 2.04722 2.05531 2.05949 Alpha virt. eigenvalues -- 2.09797 2.10452 2.12183 2.18029 2.22946 Alpha virt. eigenvalues -- 2.24898 2.27147 2.30282 2.33251 2.35350 Alpha virt. eigenvalues -- 2.36590 2.36942 2.38027 2.40885 2.43169 Alpha virt. eigenvalues -- 2.44543 2.49642 2.51975 2.54681 2.56020 Alpha virt. eigenvalues -- 2.59847 2.61157 2.62706 2.63398 2.66308 Alpha virt. eigenvalues -- 2.69583 2.71013 2.72897 2.75132 2.76425 Alpha virt. eigenvalues -- 2.79646 2.83642 2.84865 2.88479 2.95580 Alpha virt. eigenvalues -- 3.01099 3.07177 3.13372 3.18797 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.214331 2 C -0.203710 3 C -0.075289 4 C 0.132831 5 C 0.160818 6 C -0.321825 7 C -0.266038 8 C -0.094680 9 C -0.095507 10 C -0.044610 11 N -0.586133 12 N -0.571306 13 H 0.165402 14 H 0.150798 15 H 0.116027 16 H 0.151843 17 H 0.170326 18 H 0.169277 19 H 0.160583 20 H 0.158800 21 H 0.172155 22 H 0.161405 23 H 0.173895 24 H 0.157237 25 H 0.130126 26 H 0.141906 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.217895 2 C -0.051867 3 C 0.095037 4 C 0.302108 5 C 0.321401 6 C 0.009130 7 C 0.069262 8 C 0.192684 9 C -0.095507 10 C 0.097295 11 N -0.586133 12 N -0.571306 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2254.1836 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2823 Y= 0.2713 Z= 1.1344 Tot= 2.5631 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C10H14N2\MILO\17-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\nicotine_4007\\0,1\C, 0,-0.0702084823,-1.6283506057,-1.9729294847\C,0,2.153666857,1.90855343 87,0.1627827586\C,0,1.4276427261,0.7220479545,0.2178063851\C,0,1.47400 9037,3.0959769759,-0.1188743249\C,0,-0.521738376,2.001350237,-0.298519 9003\C,0,-1.12922169,-2.500042035,1.4702370816\C,0,-1.093853812,-0.949 6177026,1.5355059212\C,0,-0.9200966358,-2.8175966244,-0.0195349566\C,0 ,0.0473739604,0.7553638745,-0.01375363\C,0,-0.8057344633,-0.4916514265 ,0.077481341\N,0,0.1575503662,3.153891447,-0.3494520888\N,0,-0.1670395 263,-1.6698587642,-0.5233851586\H,0,0.5138965575,-0.7574189174,-2.2851 149876\H,0,0.4410014996,-2.5278983513,-2.3326846916\H,0,-1.0605297982, -1.5753982766,-2.4672116611\H,0,3.2266653483,1.9180532399,0.3329462878 \H,0,1.9109358629,-0.2295170298,0.4212793016\H,0,2.0113251188,4.042113 163,-0.166321993\H,0,-1.5914945802,2.0718236354,-0.4987762705\H,0,-2.0 69128425,-2.9173740955,1.8436348197\H,0,-0.3195111121,-2.9263215462,2. 0700650298\H,0,-2.0308949038,-0.5162785105,1.8977951082\H,0,-0.2986094 886,-0.6040594441,2.2023191958\H,0,-0.365212713,-3.7462810762,-0.19554 36058\H,0,-1.8984156623,-2.9141741747,-0.5328445027\H,0,-1.77463831,-0 .2817019139,-0.4208884449\\Version=IA64L-G03RevC.02\State=1-A\HF=-495. 7173517\RMSD=3.767e-09\Dipole=0.085293,-0.9932985,0.1513867\PG=C01 [X( C10H14N2)]\\@ THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 2 minutes 14.9 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 18:48:17 2007.