Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-3554.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 3555. 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 16-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) --------------------------------- ----------- indole_3747 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.7852 -1.3086 -0.0146 C -2.2057 0.0368 0.0724 C -0.4124 -1.6292 -0.0564 C -1.2591 1.0826 0.0993 C 1.912 -0.5686 -0.061 C 2.2945 0.7695 -0.0426 C 0.5223 -0.5782 -0.0308 C 0.1073 0.756 0.0318 N 1.1954 1.5422 0.0107 H -2.4808 -2.0573 -0.0474 H -3.2036 0.2552 0.1146 H -0.1037 -2.6022 -0.109 H -1.5582 2.0576 0.1657 H 2.5309 -1.3808 -0.0939 H 3.256 1.113 -0.067 H 1.1903 2.512 0.0281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4123 estimate D2E/DX2 ! ! R2 R(1,3) 1.4104 estimate D2E/DX2 ! ! R3 R(1,10) 1.0225 estimate D2E/DX2 ! ! R4 R(2,4) 1.4108 estimate D2E/DX2 ! ! R5 R(2,11) 1.0224 estimate D2E/DX2 ! ! R6 R(3,7) 1.4067 estimate D2E/DX2 ! ! R7 R(3,12) 1.0222 estimate D2E/DX2 ! ! R8 R(4,8) 1.4065 estimate D2E/DX2 ! ! R9 R(4,13) 1.022 estimate D2E/DX2 ! ! R10 R(5,6) 1.3918 estimate D2E/DX2 ! ! R11 R(5,7) 1.3901 estimate D2E/DX2 ! ! R12 R(5,14) 1.0217 estimate D2E/DX2 ! ! R13 R(6,9) 1.3446 estimate D2E/DX2 ! ! R14 R(6,15) 1.0213 estimate D2E/DX2 ! ! R15 R(7,8) 1.3987 estimate D2E/DX2 ! ! R16 R(8,9) 1.3426 estimate D2E/DX2 ! ! R17 R(9,16) 0.97 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.5441 estimate D2E/DX2 ! ! A2 A(2,1,10) 119.8005 estimate D2E/DX2 ! ! A3 A(3,1,10) 119.6554 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.5018 estimate D2E/DX2 ! ! A5 A(1,2,11) 119.7794 estimate D2E/DX2 ! ! A6 A(4,2,11) 119.7187 estimate D2E/DX2 ! ! A7 A(1,3,7) 118.449 estimate D2E/DX2 ! ! A8 A(1,3,12) 120.7892 estimate D2E/DX2 ! ! A9 A(7,3,12) 120.7611 estimate D2E/DX2 ! ! A10 A(2,4,8) 118.6053 estimate D2E/DX2 ! ! A11 A(2,4,13) 120.8002 estimate D2E/DX2 ! ! A12 A(8,4,13) 120.5944 estimate D2E/DX2 ! ! A13 A(6,5,7) 106.326 estimate D2E/DX2 ! ! A14 A(6,5,14) 126.7442 estimate D2E/DX2 ! ! A15 A(7,5,14) 126.9294 estimate D2E/DX2 ! ! A16 A(5,6,9) 109.17 estimate D2E/DX2 ! ! A17 A(5,6,15) 125.5747 estimate D2E/DX2 ! ! A18 A(9,6,15) 125.2552 estimate D2E/DX2 ! ! A19 A(3,7,5) 131.9926 estimate D2E/DX2 ! ! A20 A(3,7,8) 121.0879 estimate D2E/DX2 ! ! A21 A(5,7,8) 106.9191 estimate D2E/DX2 ! ! A22 A(4,8,7) 120.7908 estimate D2E/DX2 ! ! A23 A(4,8,9) 130.7016 estimate D2E/DX2 ! ! A24 A(7,8,9) 108.5074 estimate D2E/DX2 ! ! A25 A(6,9,8) 109.0617 estimate D2E/DX2 ! ! A26 A(6,9,16) 125.4211 estimate D2E/DX2 ! ! A27 A(8,9,16) 125.517 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.9242 estimate D2E/DX2 ! ! D2 D(3,1,2,11) -179.1824 estimate D2E/DX2 ! ! D3 D(10,1,2,4) -179.0903 estimate D2E/DX2 ! ! D4 D(10,1,2,11) 0.8031 estimate D2E/DX2 ! ! D5 D(2,1,3,7) -0.9918 estimate D2E/DX2 ! ! D6 D(2,1,3,12) 179.323 estimate D2E/DX2 ! ! D7 D(10,1,3,7) 179.0226 estimate D2E/DX2 ! ! D8 D(10,1,3,12) -0.6626 estimate D2E/DX2 ! ! D9 D(1,2,4,8) 0.2754 estimate D2E/DX2 ! ! D10 D(1,2,4,13) -179.7699 estimate D2E/DX2 ! ! D11 D(11,2,4,8) -179.6182 estimate D2E/DX2 ! ! D12 D(11,2,4,13) 0.3365 estimate D2E/DX2 ! ! D13 D(1,3,7,5) -179.8827 estimate D2E/DX2 ! ! D14 D(1,3,7,8) -0.1306 estimate D2E/DX2 ! ! D15 D(12,3,7,5) -0.1974 estimate D2E/DX2 ! ! D16 D(12,3,7,8) 179.5547 estimate D2E/DX2 ! ! D17 D(2,4,8,7) -1.3997 estimate D2E/DX2 ! ! D18 D(2,4,8,9) 178.4309 estimate D2E/DX2 ! ! D19 D(13,4,8,7) 178.6455 estimate D2E/DX2 ! ! D20 D(13,4,8,9) -1.5239 estimate D2E/DX2 ! ! D21 D(7,5,6,9) 0.6226 estimate D2E/DX2 ! ! D22 D(7,5,6,15) -179.2938 estimate D2E/DX2 ! ! D23 D(14,5,6,9) -179.5956 estimate D2E/DX2 ! ! D24 D(14,5,6,15) 0.488 estimate D2E/DX2 ! ! D25 D(6,5,7,3) 178.6294 estimate D2E/DX2 ! ! D26 D(6,5,7,8) -1.1487 estimate D2E/DX2 ! ! D27 D(14,5,7,3) -1.1519 estimate D2E/DX2 ! ! D28 D(14,5,7,8) 179.07 estimate D2E/DX2 ! ! D29 D(5,6,9,8) 0.1804 estimate D2E/DX2 ! ! D30 D(5,6,9,16) -179.6333 estimate D2E/DX2 ! ! D31 D(15,6,9,8) -179.9029 estimate D2E/DX2 ! ! D32 D(15,6,9,16) 0.2835 estimate D2E/DX2 ! ! D33 D(3,7,8,4) 1.3457 estimate D2E/DX2 ! ! D34 D(3,7,8,9) -178.5189 estimate D2E/DX2 ! ! D35 D(5,7,8,4) -178.8469 estimate D2E/DX2 ! ! D36 D(5,7,8,9) 1.2885 estimate D2E/DX2 ! ! D37 D(4,8,9,6) 179.2386 estimate D2E/DX2 ! ! D38 D(4,8,9,16) -0.9479 estimate D2E/DX2 ! ! D39 D(7,8,9,6) -0.9149 estimate D2E/DX2 ! ! D40 D(7,8,9,16) 178.8986 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 94 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412264 0.000000 3 C 1.410359 2.451137 0.000000 4 C 2.451039 1.410841 2.845172 0.000000 5 C 3.770814 4.164104 2.554942 3.578831 0.000000 6 C 4.578563 4.560907 3.616802 3.570188 1.391818 7 C 2.420393 2.798367 1.406741 2.438969 1.390061 8 C 2.801122 2.422574 2.442754 1.406511 2.240562 9 N 4.124521 3.719881 3.556304 2.498730 2.230276 10 H 1.022491 2.115487 2.112257 3.372394 4.638222 11 H 2.115188 1.022391 3.372092 2.113269 5.184481 12 H 2.123618 3.378703 1.022150 3.867310 2.863718 13 H 3.378659 2.124051 3.867128 1.022005 4.357821 14 H 4.317432 4.946981 2.954001 4.524353 1.021660 15 H 5.592905 5.568465 4.580058 4.518264 2.152708 16 H 4.842769 4.202546 4.441320 2.836867 3.165262 6 7 8 9 10 6 C 0.000000 7 C 2.226461 0.000000 8 C 2.188507 1.398654 0.000000 9 N 1.344592 2.225058 1.342579 0.000000 10 H 5.549262 3.347629 3.823505 5.145311 0.000000 11 H 5.524339 3.820737 3.349584 4.584579 2.428238 12 H 4.138132 2.120039 3.367767 4.344887 2.439532 13 H 4.067664 3.363708 2.118014 2.805704 4.222441 14 H 2.163864 2.163937 3.233505 3.215343 5.057366 15 H 1.021308 3.214745 3.170414 2.106258 6.554545 16 H 2.064113 3.162124 2.063114 0.969969 5.861841 11 12 13 14 15 11 H 0.000000 12 H 4.221861 0.000000 13 H 2.441024 4.889250 0.000000 14 H 5.966947 2.903991 5.348899 0.000000 15 H 6.518837 5.009197 4.911511 2.597216 0.000000 16 H 4.940343 5.277146 2.789205 4.118979 2.496670 16 16 H 0.000000 Framework group C1[X(C8H7N)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169336 0.677272 0.015802 2 6 0 -2.132997 -0.734381 -0.004298 3 6 0 -0.973737 1.425276 0.003827 4 6 0 -0.899378 -1.418847 -0.017079 5 6 0 1.568616 1.172878 -0.017827 6 6 0 2.363304 0.030495 0.006437 7 6 0 0.250327 0.732117 -0.007091 8 6 0 0.288612 -0.666008 -0.003437 9 7 0 1.572796 -1.057122 0.017041 10 1 0 -3.069246 1.162155 0.039009 11 1 0 -3.007008 -1.264830 -0.007986 12 1 0 -0.995828 2.447179 0.007922 13 1 0 -0.867765 -2.440203 -0.035160 14 1 0 1.891738 2.141921 -0.036133 15 1 0 3.384479 0.017180 0.016106 16 1 0 1.881602 -1.976360 0.038954 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9475024 1.6613684 1.1693841 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 404.4804360876 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) 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) = -363.790549474 A.U. after 14 cycles Convg = 0.5571D-08 -V/T = 2.0074 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.37624 -10.20593 -10.20478 -10.17541 -10.16976 Alpha occ. eigenvalues -- -10.16857 -10.16622 -10.16561 -10.15623 -0.99618 Alpha occ. eigenvalues -- -0.82842 -0.78081 -0.73191 -0.70933 -0.63035 Alpha occ. eigenvalues -- -0.60236 -0.57942 -0.54533 -0.49346 -0.47163 Alpha occ. eigenvalues -- -0.43648 -0.42986 -0.42425 -0.40208 -0.38996 Alpha occ. eigenvalues -- -0.34950 -0.33349 -0.32289 -0.26925 -0.21512 Alpha occ. eigenvalues -- -0.19161 Alpha virt. eigenvalues -- -0.00387 0.03902 0.07955 0.08913 0.13216 Alpha virt. eigenvalues -- 0.15183 0.16544 0.18328 0.19236 0.19781 Alpha virt. eigenvalues -- 0.20761 0.23905 0.27018 0.28346 0.30913 Alpha virt. eigenvalues -- 0.34193 0.35337 0.39159 0.45278 0.51101 Alpha virt. eigenvalues -- 0.52198 0.53213 0.54418 0.56348 0.56748 Alpha virt. eigenvalues -- 0.58350 0.59756 0.60748 0.61916 0.62766 Alpha virt. eigenvalues -- 0.62845 0.63751 0.64714 0.65834 0.65920 Alpha virt. eigenvalues -- 0.70328 0.72138 0.77638 0.82561 0.83384 Alpha virt. eigenvalues -- 0.84659 0.87983 0.88778 0.89576 0.90175 Alpha virt. eigenvalues -- 0.92367 0.93828 0.97320 0.97846 0.99004 Alpha virt. eigenvalues -- 0.99422 1.06255 1.08426 1.12704 1.13720 Alpha virt. eigenvalues -- 1.21886 1.24291 1.27736 1.31576 1.33245 Alpha virt. eigenvalues -- 1.35972 1.40147 1.42316 1.46739 1.47383 Alpha virt. eigenvalues -- 1.47895 1.50449 1.50983 1.52313 1.56007 Alpha virt. eigenvalues -- 1.63603 1.75839 1.81690 1.89521 1.90823 Alpha virt. eigenvalues -- 1.93403 1.97972 1.99338 2.01380 2.02026 Alpha virt. eigenvalues -- 2.04012 2.08801 2.12024 2.14937 2.16078 Alpha virt. eigenvalues -- 2.18091 2.25540 2.25869 2.26314 2.26721 Alpha virt. eigenvalues -- 2.30380 2.39128 2.42559 2.44194 2.53500 Alpha virt. eigenvalues -- 2.60482 2.61589 2.62854 2.67936 2.68322 Alpha virt. eigenvalues -- 2.72942 2.78741 2.82386 2.85145 2.91727 Alpha virt. eigenvalues -- 2.98109 3.16520 3.27272 3.48047 4.03287 Alpha virt. eigenvalues -- 4.10581 4.12949 4.16870 4.26215 4.35651 Alpha virt. eigenvalues -- 4.42660 4.47499 4.79381 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.138135 2 C -0.141745 3 C -0.194763 4 C -0.164481 5 C -0.230014 6 C 0.042501 7 C 0.138739 8 C 0.307108 9 N -0.659751 10 H 0.114888 11 H 0.117323 12 H 0.116374 13 H 0.108714 14 H 0.116167 15 H 0.143975 16 H 0.323100 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.023247 2 C -0.024422 3 C -0.078389 4 C -0.055767 5 C -0.113847 6 C 0.186476 7 C 0.138739 8 C 0.307108 9 N -0.336651 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 988.5898 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6229 Y= -1.5760 Z= 0.0434 Tot= 2.2626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.054044880 RMS 0.016828673 Step number 1 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01935 0.01941 0.01943 0.01975 0.01976 Eigenvalues --- 0.01979 0.02097 0.02153 0.02175 0.02209 Eigenvalues --- 0.02313 0.02341 0.02438 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21999 0.22194 0.22679 0.24028 0.24658 Eigenvalues --- 0.38336 0.40394 0.42629 0.43377 0.43822 Eigenvalues --- 0.43943 0.43959 0.43997 0.44020 0.44074 Eigenvalues --- 0.44130 0.44247 0.44387 0.46430 0.53383 Eigenvalues --- 0.53446 0.549741000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Quadratic step=3.722D-01 exceeds max=3.000D-01 adjusted using Lamda=-7.219D-02. Angle between NR and scaled steps= 14.15 degrees. Angle between quadratic step and forces= 9.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03844450 RMS(Int)= 0.00041252 Iteration 2 RMS(Cart)= 0.00047923 RMS(Int)= 0.00006505 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00006505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66879 0.00136 0.00000 0.00061 0.00062 2.66941 R2 2.66519 -0.01641 0.00000 -0.03324 -0.03320 2.63199 R3 1.93223 0.05287 0.00000 0.10334 0.10334 2.03557 R4 2.66610 -0.01727 0.00000 -0.03474 -0.03477 2.63133 R5 1.93204 0.05257 0.00000 0.10273 0.10273 2.03477 R6 2.65836 0.00072 0.00000 0.00233 0.00237 2.66072 R7 1.93158 0.05294 0.00000 0.10337 0.10337 2.03495 R8 2.65792 -0.00490 0.00000 -0.00831 -0.00835 2.64957 R9 1.93131 0.05404 0.00000 0.10548 0.10548 2.03679 R10 2.63015 -0.00924 0.00000 -0.01999 -0.02014 2.61002 R11 2.62684 0.04098 0.00000 0.07343 0.07343 2.70027 R12 1.93066 0.05046 0.00000 0.09838 0.09838 2.02903 R13 2.54091 0.03554 0.00000 0.05598 0.05589 2.59680 R14 1.92999 0.05082 0.00000 0.09897 0.09897 2.02897 R15 2.64307 0.01872 0.00000 0.03924 0.03938 2.68245 R16 2.53711 0.03451 0.00000 0.05652 0.05660 2.59371 R17 1.83298 0.03925 0.00000 0.06476 0.06476 1.89774 A1 2.10389 0.00452 0.00000 0.01048 0.01055 2.11444 A2 2.09091 -0.00245 0.00000 -0.00606 -0.00609 2.08482 A3 2.08838 -0.00207 0.00000 -0.00443 -0.00446 2.08392 A4 2.10315 0.00487 0.00000 0.01210 0.01209 2.11525 A5 2.09055 -0.00147 0.00000 -0.00190 -0.00189 2.08865 A6 2.08949 -0.00340 0.00000 -0.01020 -0.01020 2.07929 A7 2.06733 0.00093 0.00000 0.00349 0.00360 2.07092 A8 2.10817 -0.00033 0.00000 -0.00117 -0.00122 2.10695 A9 2.10768 -0.00060 0.00000 -0.00232 -0.00237 2.10531 A10 2.07005 -0.00556 0.00000 -0.01788 -0.01793 2.05212 A11 2.10836 0.00139 0.00000 0.00296 0.00299 2.11135 A12 2.10477 0.00417 0.00000 0.01492 0.01495 2.11972 A13 1.85574 0.00469 0.00000 0.00878 0.00864 1.86438 A14 2.21210 -0.00469 0.00000 -0.01449 -0.01442 2.19768 A15 2.21534 0.00000 0.00000 0.00572 0.00579 2.22113 A16 1.90538 0.00084 0.00000 -0.00129 -0.00151 1.90387 A17 2.19169 0.00783 0.00000 0.03619 0.03630 2.22799 A18 2.18612 -0.00868 0.00000 -0.03490 -0.03479 2.15132 A19 2.30371 0.00889 0.00000 0.02441 0.02431 2.32802 A20 2.11338 -0.01091 0.00000 -0.02892 -0.02893 2.08445 A21 1.86609 0.00202 0.00000 0.00451 0.00461 1.87070 A22 2.10820 0.00617 0.00000 0.02090 0.02078 2.12898 A23 2.28117 0.00388 0.00000 0.00508 0.00498 2.28616 A24 1.89381 -0.01005 0.00000 -0.02598 -0.02576 1.86805 A25 1.90348 0.00253 0.00000 0.01422 0.01421 1.91770 A26 2.18901 -0.00097 0.00000 -0.00584 -0.00584 2.18317 A27 2.19068 -0.00156 0.00000 -0.00838 -0.00838 2.18230 D1 0.01613 -0.00034 0.00000 -0.00382 -0.00382 0.01231 D2 -3.12732 -0.00020 0.00000 -0.00230 -0.00230 -3.12962 D3 -3.12572 -0.00021 0.00000 -0.00259 -0.00261 -3.12832 D4 0.01402 -0.00007 0.00000 -0.00108 -0.00109 0.01293 D5 -0.01731 0.00050 0.00000 0.00507 0.00505 -0.01226 D6 3.12978 0.00039 0.00000 0.00365 0.00362 3.13340 D7 3.12453 0.00037 0.00000 0.00385 0.00384 3.12838 D8 -0.01156 0.00026 0.00000 0.00243 0.00241 -0.00915 D9 0.00481 -0.00012 0.00000 -0.00142 -0.00141 0.00340 D10 -3.13758 0.00014 0.00000 0.00124 0.00124 -3.13634 D11 -3.13493 -0.00026 0.00000 -0.00294 -0.00293 -3.13786 D12 0.00587 0.00001 0.00000 -0.00027 -0.00028 0.00559 D13 -3.13955 0.00031 0.00000 0.00265 0.00263 -3.13692 D14 -0.00228 0.00001 0.00000 -0.00071 -0.00074 -0.00302 D15 -0.00345 0.00042 0.00000 0.00408 0.00406 0.00061 D16 3.13382 0.00012 0.00000 0.00071 0.00069 3.13451 D17 -0.02443 0.00053 0.00000 0.00543 0.00541 -0.01902 D18 3.11421 0.00092 0.00000 0.00919 0.00918 3.12339 D19 3.11795 0.00027 0.00000 0.00277 0.00276 3.12071 D20 -0.02660 0.00065 0.00000 0.00654 0.00653 -0.02007 D21 0.01087 -0.00052 0.00000 -0.00534 -0.00532 0.00555 D22 -3.12927 -0.00038 0.00000 -0.00413 -0.00411 -3.13337 D23 -3.13453 -0.00022 0.00000 -0.00146 -0.00143 -3.13596 D24 0.00852 -0.00007 0.00000 -0.00026 -0.00022 0.00830 D25 3.11767 0.00040 0.00000 0.00566 0.00574 3.12341 D26 -0.02005 0.00069 0.00000 0.00874 0.00888 -0.01117 D27 -0.02010 0.00011 0.00000 0.00184 0.00184 -0.01826 D28 3.12536 0.00040 0.00000 0.00492 0.00498 3.13034 D29 0.00315 -0.00005 0.00000 -0.00068 -0.00071 0.00244 D30 -3.13519 0.00007 0.00000 0.00092 0.00093 -3.13427 D31 -3.13990 -0.00017 0.00000 -0.00180 -0.00178 3.14150 D32 0.00495 -0.00006 0.00000 -0.00020 -0.00015 0.00480 D33 0.02349 -0.00047 0.00000 -0.00439 -0.00437 0.01911 D34 -3.11574 -0.00079 0.00000 -0.00743 -0.00738 -3.12312 D35 -3.12147 -0.00067 0.00000 -0.00693 -0.00687 -3.12833 D36 0.02249 -0.00099 0.00000 -0.00997 -0.00987 0.01262 D37 3.12830 0.00021 0.00000 0.00303 0.00312 3.13142 D38 -0.01654 0.00010 0.00000 0.00144 0.00149 -0.01505 D39 -0.01597 0.00057 0.00000 0.00650 0.00652 -0.00945 D40 3.12237 0.00046 0.00000 0.00490 0.00490 3.12727 Item Value Threshold Converged? Maximum Force 0.054045 0.002500 NO RMS Force 0.016829 0.001667 NO Maximum Displacement 0.152152 0.010000 NO RMS Displacement 0.038466 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412590 0.000000 3 C 1.392789 2.443485 0.000000 4 C 2.443738 1.392442 2.854270 0.000000 5 C 3.802419 4.198790 2.605426 3.633606 0.000000 6 C 4.596381 4.586474 3.649158 3.624860 1.381161 7 C 2.408959 2.798811 1.407994 2.467606 1.428919 8 C 2.773408 2.390069 2.441622 1.402092 2.292426 9 N 4.123341 3.720001 3.572255 2.524702 2.244327 10 H 1.077177 2.156858 2.138493 3.409796 4.718880 11 H 2.158857 1.076754 3.410880 2.134997 5.273599 12 H 2.152158 3.421210 1.076849 3.931094 2.940224 13 H 3.423915 2.155284 3.932050 1.077822 4.459063 14 H 4.397121 5.033922 3.050877 4.631500 1.073718 15 H 5.666920 5.638292 4.676624 4.607095 2.207316 16 H 4.869654 4.223912 4.488362 2.878421 3.209119 6 7 8 9 10 6 C 0.000000 7 C 2.256466 0.000000 8 C 2.248262 1.419493 0.000000 9 N 1.374169 2.245018 1.372533 0.000000 10 H 5.619513 3.386625 3.850393 5.199084 0.000000 11 H 5.603792 3.875452 3.368981 4.634049 2.475268 12 H 4.203889 2.164906 3.423788 4.409770 2.471714 13 H 4.163792 3.447764 2.168998 2.867132 4.302555 14 H 2.190977 2.247779 3.335983 3.279363 5.176725 15 H 1.073683 3.305145 3.270041 2.158603 6.682898 16 H 2.117384 3.215959 2.115411 1.004239 5.942655 11 12 13 14 15 11 H 0.000000 12 H 4.301257 0.000000 13 H 2.471387 5.008858 0.000000 14 H 6.107826 3.001649 5.504220 0.000000 15 H 6.638696 5.140242 5.025380 2.667025 0.000000 16 H 5.001224 5.375911 2.840382 4.208710 2.541436 16 16 H 0.000000 Framework group C1[X(C8H7N)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.157806 0.694518 0.011379 2 6 0 -2.136739 -0.717843 -0.002884 3 6 0 -0.976807 1.432774 0.002306 4 6 0 -0.935004 -1.421155 -0.011837 5 6 0 1.615027 1.167366 -0.011806 6 6 0 2.389370 0.023800 0.004214 7 6 0 0.250601 0.742959 -0.006392 8 6 0 0.252973 -0.676525 -0.001957 9 7 0 1.565922 -1.076299 0.011917 10 1 0 -3.103471 1.209940 0.030490 11 1 0 -3.064256 -1.264739 -0.006636 12 1 0 -1.001019 2.509345 0.005707 13 1 0 -0.923132 -2.498796 -0.027566 14 1 0 1.981937 2.176352 -0.025674 15 1 0 3.460961 -0.042668 0.012462 16 1 0 1.877830 -2.030706 0.029665 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8813192 1.6360633 1.1509825 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 400.3893176407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) 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) = -363.815679700 A.U. after 13 cycles Convg = 0.7006D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006961446 RMS 0.002539451 Step number 2 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.62D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01935 0.01941 0.01943 0.01975 0.01976 Eigenvalues --- 0.01978 0.02098 0.02155 0.02172 0.02209 Eigenvalues --- 0.02307 0.02341 0.02438 0.15824 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16021 Eigenvalues --- 0.21993 0.22259 0.22667 0.24135 0.24533 Eigenvalues --- 0.38079 0.40442 0.42395 0.43152 0.43823 Eigenvalues --- 0.43918 0.43950 0.43982 0.44022 0.44095 Eigenvalues --- 0.44176 0.44268 0.45467 0.47100 0.52915 Eigenvalues --- 0.53645 0.550441000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.15797 -0.15797 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.01655149 RMS(Int)= 0.00022983 Iteration 2 RMS(Cart)= 0.00021905 RMS(Int)= 0.00002875 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002875 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66941 -0.00118 0.00010 -0.00379 -0.00368 2.66573 R2 2.63199 -0.00350 -0.00524 -0.00392 -0.00915 2.62284 R3 2.03557 0.00673 0.01633 -0.00009 0.01623 2.05180 R4 2.63133 -0.00234 -0.00549 -0.00030 -0.00580 2.62553 R5 2.03477 0.00686 0.01623 0.00034 0.01657 2.05134 R6 2.66072 -0.00069 0.00037 -0.00208 -0.00170 2.65903 R7 2.03495 0.00691 0.01633 0.00036 0.01669 2.05164 R8 2.64957 -0.00213 -0.00132 -0.00367 -0.00500 2.64457 R9 2.03679 0.00655 0.01666 -0.00096 0.01571 2.05249 R10 2.61002 -0.00696 -0.00318 -0.01528 -0.01848 2.59154 R11 2.70027 0.00553 0.01160 0.00006 0.01164 2.71190 R12 2.02903 0.00549 0.01554 -0.00254 0.01300 2.04203 R13 2.59680 0.00572 0.00883 0.00245 0.01129 2.60809 R14 2.02897 0.00531 0.01564 -0.00313 0.01250 2.04147 R15 2.68245 0.00269 0.00622 0.00162 0.00782 2.69028 R16 2.59371 0.00611 0.00894 0.00434 0.01330 2.60702 R17 1.89774 0.00364 0.01023 -0.00298 0.00725 1.90499 A1 2.11444 0.00018 0.00167 -0.00268 -0.00103 2.11341 A2 2.08482 -0.00071 -0.00096 -0.00297 -0.00392 2.08090 A3 2.08392 0.00053 -0.00070 0.00565 0.00495 2.08887 A4 2.11525 0.00057 0.00191 -0.00029 0.00157 2.11682 A5 2.08865 -0.00071 -0.00030 -0.00383 -0.00411 2.08454 A6 2.07929 0.00014 -0.00161 0.00412 0.00253 2.08181 A7 2.07092 0.00143 0.00057 0.00661 0.00715 2.07807 A8 2.10695 -0.00052 -0.00019 -0.00199 -0.00218 2.10477 A9 2.10531 -0.00091 -0.00037 -0.00460 -0.00496 2.10034 A10 2.05212 -0.00057 -0.00283 0.00164 -0.00126 2.05086 A11 2.11135 0.00041 0.00047 0.00139 0.00189 2.11324 A12 2.11972 0.00016 0.00236 -0.00304 -0.00065 2.11907 A13 1.86438 0.00175 0.00136 0.00286 0.00411 1.86849 A14 2.19768 -0.00088 -0.00228 0.00076 -0.00148 2.19620 A15 2.22113 -0.00087 0.00092 -0.00362 -0.00266 2.21846 A16 1.90387 0.00220 -0.00024 0.00921 0.00891 1.91277 A17 2.22799 0.00407 0.00573 0.02505 0.03081 2.25881 A18 2.15132 -0.00627 -0.00550 -0.03425 -0.03972 2.11160 A19 2.32802 0.00378 0.00384 0.01186 0.01577 2.34379 A20 2.08445 -0.00269 -0.00457 -0.00558 -0.01016 2.07429 A21 1.87070 -0.00109 0.00073 -0.00629 -0.00563 1.86507 A22 2.12898 0.00108 0.00328 0.00071 0.00394 2.13292 A23 2.28616 -0.00068 0.00079 -0.00757 -0.00673 2.27943 A24 1.86805 -0.00040 -0.00407 0.00686 0.00277 1.87082 A25 1.91770 -0.00245 0.00225 -0.01234 -0.01013 1.90757 A26 2.18317 0.00117 -0.00092 0.00547 0.00456 2.18773 A27 2.18230 0.00128 -0.00132 0.00685 0.00554 2.18784 D1 0.01231 -0.00027 -0.00060 -0.01298 -0.01357 -0.00126 D2 -3.12962 -0.00019 -0.00036 -0.00917 -0.00952 -3.13914 D3 -3.12832 -0.00022 -0.00041 -0.01110 -0.01152 -3.13984 D4 0.01293 -0.00013 -0.00017 -0.00729 -0.00747 0.00547 D5 -0.01226 0.00034 0.00080 0.01579 0.01658 0.00432 D6 3.13340 0.00021 0.00057 0.00877 0.00931 -3.14047 D7 3.12838 0.00028 0.00061 0.01391 0.01451 -3.14029 D8 -0.00915 0.00016 0.00038 0.00688 0.00725 -0.00190 D9 0.00340 -0.00009 -0.00022 -0.00384 -0.00404 -0.00064 D10 -3.13634 0.00003 0.00020 0.00027 0.00048 -3.13586 D11 -3.13786 -0.00017 -0.00046 -0.00763 -0.00808 3.13724 D12 0.00559 -0.00006 -0.00004 -0.00352 -0.00356 0.00202 D13 -3.13692 0.00008 0.00041 0.00037 0.00076 -3.13615 D14 -0.00302 -0.00002 -0.00012 -0.00223 -0.00237 -0.00540 D15 0.00061 0.00020 0.00064 0.00740 0.00802 0.00863 D16 3.13451 0.00010 0.00011 0.00480 0.00488 3.13939 D17 -0.01902 0.00039 0.00085 0.01757 0.01844 -0.00058 D18 3.12339 0.00054 0.00145 0.02267 0.02411 -3.13568 D19 3.12071 0.00027 0.00044 0.01345 0.01390 3.13461 D20 -0.02007 0.00042 0.00103 0.01854 0.01958 -0.00049 D21 0.00555 -0.00024 -0.00084 -0.00971 -0.01058 -0.00503 D22 -3.13337 -0.00022 -0.00065 -0.00944 -0.01008 3.13973 D23 -3.13596 -0.00007 -0.00023 -0.00216 -0.00240 -3.13836 D24 0.00830 -0.00005 -0.00003 -0.00189 -0.00191 0.00639 D25 3.12341 0.00035 0.00091 0.01637 0.01728 3.14069 D26 -0.01117 0.00045 0.00140 0.01875 0.02018 0.00901 D27 -0.01826 0.00017 0.00029 0.00868 0.00896 -0.00930 D28 3.13034 0.00027 0.00079 0.01106 0.01186 -3.14098 D29 0.00244 -0.00008 -0.00011 -0.00339 -0.00350 -0.00106 D30 -3.13427 0.00001 0.00015 0.00104 0.00120 -3.13306 D31 3.14150 -0.00008 -0.00028 -0.00355 -0.00382 3.13768 D32 0.00480 0.00001 -0.00002 0.00088 0.00088 0.00568 D33 0.01911 -0.00034 -0.00069 -0.01480 -0.01548 0.00363 D34 -3.12312 -0.00046 -0.00117 -0.01882 -0.02000 3.14006 D35 -3.12833 -0.00039 -0.00108 -0.01670 -0.01773 3.13712 D36 0.01262 -0.00051 -0.00156 -0.02073 -0.02225 -0.00964 D37 3.13142 0.00023 0.00049 0.01061 0.01117 -3.14059 D38 -0.01505 0.00014 0.00024 0.00618 0.00646 -0.00859 D39 -0.00945 0.00036 0.00103 0.01514 0.01620 0.00675 D40 3.12727 0.00027 0.00077 0.01070 0.01149 3.13875 Item Value Threshold Converged? Maximum Force 0.006961 0.002500 NO RMS Force 0.002539 0.001667 NO Maximum Displacement 0.056975 0.010000 NO RMS Displacement 0.016582 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410642 0.000000 3 C 1.387946 2.436865 0.000000 4 C 2.440451 1.389373 2.848832 0.000000 5 C 3.811442 4.203577 2.619053 3.636872 0.000000 6 C 4.595165 4.583754 3.650506 3.624441 1.371384 7 C 2.409108 2.800014 1.407097 2.471618 1.435077 8 C 2.768452 2.384269 2.437145 1.399445 2.295932 9 N 4.126631 3.719489 3.578562 2.524792 2.248317 10 H 1.085767 2.159746 2.144255 3.412552 4.738560 11 H 2.161795 1.085524 3.410835 2.141012 5.287211 12 H 2.153824 3.422539 1.085681 3.934481 2.958998 13 H 3.428956 2.160570 3.934954 1.086133 4.466098 14 H 4.414261 5.046795 3.073039 4.642238 1.080597 15 H 5.674418 5.634653 4.693975 4.598885 2.220191 16 H 4.876865 4.227524 4.498237 2.883670 3.215891 6 7 8 9 10 6 C 0.000000 7 C 2.257134 0.000000 8 C 2.250858 1.423633 0.000000 9 N 1.380144 2.256294 1.379573 0.000000 10 H 5.628093 3.395676 3.854012 5.211383 0.000000 11 H 5.610375 3.885358 3.372699 4.641504 2.474272 12 H 4.211399 2.168408 3.428106 4.424696 2.478208 13 H 4.166645 3.459077 2.173157 2.865911 4.311811 14 H 2.187117 2.257952 3.346165 3.289598 5.204491 15 H 1.080297 3.318226 3.269165 2.146397 6.702437 16 H 2.128578 3.231673 2.128108 1.008076 5.958047 11 12 13 14 15 11 H 0.000000 12 H 4.306954 0.000000 13 H 2.481015 5.020592 0.000000 14 H 6.129408 3.026603 5.519093 0.000000 15 H 6.641824 5.169982 5.011668 2.690307 0.000000 16 H 5.011573 5.394705 2.839814 4.220851 2.521667 16 16 H 0.000000 Framework group C1[X(C8H7N)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.159161 0.691079 -0.001507 2 6 0 -2.133820 -0.719333 0.000897 3 6 0 -0.983644 1.429016 -0.000445 4 6 0 -0.933698 -1.419376 0.002913 5 6 0 1.622346 1.167799 0.003719 6 6 0 2.388234 0.030219 -0.001035 7 6 0 0.249207 0.750786 -0.002222 8 6 0 0.249996 -0.672841 0.001676 9 7 0 1.568153 -1.079854 -0.003113 10 1 0 -3.116072 1.204121 -0.001381 11 1 0 -3.069466 -1.269712 -0.002333 12 1 0 -1.012525 2.514312 -0.001267 13 1 0 -0.918065 -2.505391 -0.000572 14 1 0 1.995757 2.181828 0.003403 15 1 0 3.463612 -0.072754 -0.000469 16 1 0 1.882940 -2.037514 0.000438 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8787834 1.6331532 1.1492628 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 400.0151710491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) 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) = -363.816640564 A.U. after 12 cycles Convg = 0.7630D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001968452 RMS 0.000465658 Step number 3 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 1.09D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01929 0.01941 0.01944 0.01968 0.01977 Eigenvalues --- 0.01986 0.02087 0.02167 0.02206 0.02283 Eigenvalues --- 0.02300 0.02344 0.02440 0.14242 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16006 0.16026 Eigenvalues --- 0.22023 0.22382 0.22611 0.24070 0.24357 Eigenvalues --- 0.38120 0.40266 0.40647 0.43170 0.43691 Eigenvalues --- 0.43943 0.43973 0.43995 0.44041 0.44117 Eigenvalues --- 0.44206 0.44402 0.44877 0.47311 0.51827 Eigenvalues --- 0.54051 0.551671000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.03413 -0.01031 -0.02382 Cosine: 0.996 > 0.500 Length: 0.909 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.00450791 RMS(Int)= 0.00002532 Iteration 2 RMS(Cart)= 0.00002452 RMS(Int)= 0.00001247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001247 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66573 0.00009 -0.00011 0.00017 0.00006 2.66579 R2 2.62284 0.00057 -0.00110 0.00190 0.00080 2.62363 R3 2.05180 0.00064 0.00302 -0.00056 0.00245 2.05425 R4 2.62553 0.00030 -0.00103 0.00147 0.00044 2.62598 R5 2.05134 0.00078 0.00301 -0.00020 0.00281 2.05415 R6 2.65903 -0.00039 -0.00000 -0.00107 -0.00107 2.65796 R7 2.05164 0.00096 0.00303 0.00019 0.00322 2.05486 R8 2.64457 -0.00008 -0.00037 -0.00009 -0.00046 2.64411 R9 2.05249 0.00073 0.00305 -0.00041 0.00264 2.05513 R10 2.59154 -0.00108 -0.00111 -0.00239 -0.00350 2.58804 R11 2.71190 0.00152 0.00215 0.00167 0.00382 2.71572 R12 2.04203 0.00057 0.00279 -0.00070 0.00209 2.04412 R13 2.60809 0.00197 0.00172 0.00270 0.00441 2.61251 R14 2.04147 0.00072 0.00278 -0.00037 0.00242 2.04388 R15 2.69028 0.00018 0.00120 -0.00045 0.00076 2.69104 R16 2.60702 0.00100 0.00180 0.00097 0.00278 2.60979 R17 1.90499 -0.00024 0.00179 -0.00178 0.00001 1.90500 A1 2.11341 0.00010 0.00022 0.00026 0.00047 2.11388 A2 2.08090 -0.00010 -0.00028 -0.00049 -0.00077 2.08013 A3 2.08887 -0.00001 0.00006 0.00024 0.00030 2.08917 A4 2.11682 -0.00038 0.00034 -0.00180 -0.00146 2.11536 A5 2.08454 0.00009 -0.00019 0.00009 -0.00010 2.08445 A6 2.08181 0.00028 -0.00016 0.00172 0.00156 2.08338 A7 2.07807 0.00034 0.00033 0.00146 0.00179 2.07986 A8 2.10477 -0.00009 -0.00010 -0.00017 -0.00028 2.10449 A9 2.10034 -0.00025 -0.00023 -0.00128 -0.00150 2.09884 A10 2.05086 -0.00006 -0.00047 0.00029 -0.00020 2.05066 A11 2.11324 0.00013 0.00014 0.00071 0.00083 2.11407 A12 2.11907 -0.00006 0.00033 -0.00094 -0.00062 2.11845 A13 1.86849 0.00038 0.00035 0.00110 0.00140 1.86989 A14 2.19620 -0.00004 -0.00039 0.00074 0.00034 2.19654 A15 2.21846 -0.00033 0.00005 -0.00176 -0.00171 2.21675 A16 1.91277 -0.00028 0.00027 -0.00101 -0.00077 1.91200 A17 2.25881 0.00138 0.00192 0.00829 0.01021 2.26902 A18 2.11160 -0.00110 -0.00218 -0.00726 -0.00944 2.10217 A19 2.34379 0.00045 0.00112 0.00197 0.00308 2.34687 A20 2.07429 -0.00062 -0.00104 -0.00209 -0.00313 2.07115 A21 1.86507 0.00017 -0.00008 0.00021 0.00009 1.86516 A22 2.13292 0.00062 0.00063 0.00191 0.00254 2.13546 A23 2.27943 -0.00020 -0.00011 -0.00110 -0.00121 2.27821 A24 1.87082 -0.00042 -0.00052 -0.00077 -0.00131 1.86951 A25 1.90757 0.00016 -0.00001 0.00064 0.00062 1.90819 A26 2.18773 -0.00014 0.00002 -0.00074 -0.00072 2.18701 A27 2.18784 -0.00002 -0.00001 0.00012 0.00012 2.18796 D1 -0.00126 0.00004 -0.00055 0.00210 0.00154 0.00029 D2 -3.13914 -0.00005 -0.00038 -0.00285 -0.00322 3.14082 D3 -3.13984 -0.00003 -0.00046 -0.00163 -0.00209 3.14125 D4 0.00547 -0.00012 -0.00028 -0.00658 -0.00686 -0.00140 D5 0.00432 -0.00012 0.00069 -0.00628 -0.00561 -0.00129 D6 -3.14047 -0.00007 0.00040 -0.00371 -0.00332 3.13940 D7 -3.14029 -0.00005 0.00059 -0.00253 -0.00195 3.14094 D8 -0.00190 -0.00000 0.00030 0.00004 0.00034 -0.00156 D9 -0.00064 0.00003 -0.00017 0.00171 0.00154 0.00090 D10 -3.13586 -0.00015 0.00005 -0.00800 -0.00796 3.13936 D11 3.13724 0.00013 -0.00035 0.00665 0.00630 -3.13964 D12 0.00202 -0.00006 -0.00013 -0.00307 -0.00320 -0.00118 D13 -3.13615 -0.00015 0.00009 -0.00716 -0.00708 3.13995 D14 -0.00540 0.00013 -0.00010 0.00657 0.00646 0.00107 D15 0.00863 -0.00020 0.00037 -0.00972 -0.00936 -0.00073 D16 3.13939 0.00008 0.00018 0.00400 0.00418 -3.13962 D17 -0.00058 -0.00002 0.00076 -0.00129 -0.00052 -0.00111 D18 -3.13568 -0.00023 0.00104 -0.01139 -0.01035 3.13715 D19 3.13461 0.00017 0.00054 0.00847 0.00901 -3.13956 D20 -0.00049 -0.00004 0.00082 -0.00163 -0.00082 -0.00130 D21 -0.00503 0.00023 -0.00049 0.01098 0.01049 0.00546 D22 3.13973 0.00012 -0.00044 0.00577 0.00530 -3.13816 D23 -3.13836 0.00002 -0.00012 0.00118 0.00106 -3.13730 D24 0.00639 -0.00008 -0.00007 -0.00403 -0.00413 0.00226 D25 3.14069 -0.00008 0.00073 -0.00366 -0.00292 3.13777 D26 0.00901 -0.00033 0.00090 -0.01621 -0.01531 -0.00630 D27 -0.00930 0.00013 0.00035 0.00632 0.00667 -0.00263 D28 -3.14098 -0.00012 0.00052 -0.00623 -0.00573 3.13648 D29 -0.00106 -0.00003 -0.00014 -0.00130 -0.00144 -0.00250 D30 -3.13306 -0.00008 0.00006 -0.00397 -0.00390 -3.13696 D31 3.13768 0.00008 -0.00017 0.00343 0.00321 3.14089 D32 0.00568 0.00002 0.00003 0.00075 0.00075 0.00643 D33 0.00363 -0.00006 -0.00063 -0.00286 -0.00350 0.00013 D34 3.14006 0.00011 -0.00086 0.00516 0.00432 -3.13881 D35 3.13712 0.00015 -0.00077 0.00742 0.00663 -3.13944 D36 -0.00964 0.00032 -0.00099 0.01544 0.01444 0.00480 D37 -3.14059 0.00000 0.00046 -0.00007 0.00039 -3.14021 D38 -0.00859 0.00006 0.00026 0.00260 0.00284 -0.00575 D39 0.00675 -0.00019 0.00071 -0.00902 -0.00831 -0.00156 D40 3.13875 -0.00013 0.00051 -0.00636 -0.00585 3.13290 Item Value Threshold Converged? Maximum Force 0.001968 0.002500 YES RMS Force 0.000466 0.001667 YES Maximum Displacement 0.016603 0.010000 NO RMS Displacement 0.004508 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410674 0.000000 3 C 1.388367 2.437585 0.000000 4 C 2.439681 1.389607 2.848033 0.000000 5 C 3.815149 4.208045 2.622093 3.639566 0.000000 6 C 4.597325 4.587540 3.651493 3.627510 1.369530 7 C 2.410246 2.802929 1.406530 2.473489 1.437097 8 C 2.766574 2.384120 2.434747 1.399202 2.297959 9 N 4.126335 3.720501 3.577575 2.525197 2.248104 10 H 1.087065 2.160362 2.145891 3.412992 4.743394 11 H 2.162988 1.087011 3.412824 2.143408 5.293193 12 H 2.155455 3.424617 1.087386 3.935384 2.962322 13 H 3.430087 2.162446 3.935560 1.087529 4.468397 14 H 4.418456 5.051779 3.076681 4.645612 1.081703 15 H 5.678266 5.637227 4.698883 4.598787 2.224834 16 H 4.876327 4.228136 4.497145 2.883866 3.215359 6 7 8 9 10 6 C 0.000000 7 C 2.258477 0.000000 8 C 2.254459 1.424037 0.000000 9 N 1.382480 2.256701 1.381042 0.000000 10 H 5.631354 3.397707 3.853437 5.212377 0.000000 11 H 5.615943 3.889748 3.374535 4.644389 2.474839 12 H 4.212796 2.168394 3.427443 4.425092 2.480163 13 H 4.169119 3.461560 2.173731 2.865526 4.314185 14 H 2.186558 2.259833 3.348804 3.290893 5.209636 15 H 1.081576 3.322544 3.270949 2.143921 6.708029 16 H 2.130353 3.232179 2.129531 1.008082 5.958806 11 12 13 14 15 11 H 0.000000 12 H 4.309959 0.000000 13 H 2.484950 5.022906 0.000000 14 H 6.135838 3.029963 5.522370 0.000000 15 H 6.645470 5.177291 5.008578 2.698814 0.000000 16 H 5.014078 5.395091 2.838586 4.221840 2.515555 16 16 H 0.000000 Framework group C1[X(C8H7N)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.159238 0.691983 0.001871 2 6 0 -2.135957 -0.718497 -0.000141 3 6 0 -0.982635 1.428982 0.001113 4 6 0 -0.935635 -1.418661 -0.002609 5 6 0 1.626284 1.166490 -0.002842 6 6 0 2.390145 0.029783 0.002194 7 6 0 0.250260 0.752006 -0.000134 8 6 0 0.247709 -0.672027 -0.001907 9 7 0 1.566858 -1.080825 0.000827 10 1 0 -3.116938 1.206295 0.003452 11 1 0 -3.073750 -1.268166 0.001244 12 1 0 -1.010789 2.516004 0.000622 13 1 0 -0.919087 -2.506064 -0.002083 14 1 0 2.000627 2.181347 -0.006869 15 1 0 3.465585 -0.085227 0.005021 16 1 0 1.880754 -2.038767 0.007559 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8789441 1.6311117 1.1482652 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 399.8544716873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) SCF Done: E(RB+HF-LYP) = -363.816681259 A.U. after 10 cycles Convg = 0.3722D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000468752 RMS 0.000128044 Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.43D-01 RLast= 4.30D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01928 0.01941 0.01944 0.01963 0.01981 Eigenvalues --- 0.01986 0.02079 0.02165 0.02194 0.02298 Eigenvalues --- 0.02337 0.02437 0.03123 0.12664 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16015 0.16108 Eigenvalues --- 0.22016 0.22427 0.22784 0.24084 0.24489 Eigenvalues --- 0.38638 0.40022 0.40639 0.43054 0.43607 Eigenvalues --- 0.43940 0.43965 0.44002 0.44056 0.44118 Eigenvalues --- 0.44160 0.44327 0.45074 0.46630 0.50939 Eigenvalues --- 0.53605 0.551881000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.78899 0.28598 -0.08108 0.00611 Cosine: 0.980 > 0.500 Length: 0.930 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00257742 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66579 -0.00003 -0.00029 0.00029 -0.00000 2.66579 R2 2.62363 0.00014 -0.00065 0.00107 0.00042 2.62406 R3 2.05425 -0.00026 0.00007 -0.00037 -0.00030 2.05395 R4 2.62598 0.00021 -0.00032 0.00080 0.00048 2.62646 R5 2.05415 -0.00026 0.00002 -0.00027 -0.00025 2.05390 R6 2.65796 -0.00013 0.00008 -0.00045 -0.00036 2.65760 R7 2.05486 -0.00015 -0.00006 0.00004 -0.00002 2.05485 R8 2.64411 -0.00012 -0.00023 -0.00001 -0.00024 2.64387 R9 2.05513 -0.00023 -0.00002 -0.00020 -0.00022 2.05491 R10 2.58804 0.00014 -0.00052 0.00053 0.00001 2.58804 R11 2.71572 0.00001 -0.00038 0.00074 0.00036 2.71608 R12 2.04412 -0.00020 -0.00007 -0.00014 -0.00021 2.04392 R13 2.61251 0.00047 -0.00043 0.00155 0.00113 2.61364 R14 2.04388 -0.00020 -0.00018 0.00001 -0.00017 2.04371 R15 2.69104 -0.00003 0.00018 -0.00029 -0.00010 2.69094 R16 2.60979 -0.00017 0.00007 -0.00009 -0.00002 2.60977 R17 1.90500 -0.00026 0.00015 -0.00058 -0.00044 1.90456 A1 2.11388 0.00000 -0.00024 0.00037 0.00012 2.11400 A2 2.08013 0.00007 -0.00009 0.00035 0.00026 2.08039 A3 2.08917 -0.00007 0.00033 -0.00072 -0.00039 2.08879 A4 2.11536 -0.00004 0.00035 -0.00063 -0.00028 2.11508 A5 2.08445 0.00001 -0.00028 0.00030 0.00003 2.08448 A6 2.08338 0.00003 -0.00008 0.00033 0.00025 2.08363 A7 2.07986 -0.00004 0.00014 -0.00014 -0.00000 2.07985 A8 2.10449 -0.00005 -0.00010 -0.00018 -0.00028 2.10422 A9 2.09884 0.00009 -0.00004 0.00032 0.00028 2.09911 A10 2.05066 -0.00001 0.00006 -0.00013 -0.00008 2.05059 A11 2.11407 0.00007 -0.00005 0.00044 0.00040 2.11447 A12 2.11845 -0.00005 -0.00001 -0.00031 -0.00032 2.11813 A13 1.86989 -0.00004 -0.00004 0.00007 0.00003 1.86992 A14 2.19654 0.00017 -0.00009 0.00093 0.00084 2.19738 A15 2.21675 -0.00013 0.00013 -0.00100 -0.00087 2.21589 A16 1.91200 -0.00005 0.00084 -0.00097 -0.00013 1.91187 A17 2.26902 0.00024 -0.00007 0.00213 0.00207 2.27109 A18 2.10217 -0.00020 -0.00077 -0.00116 -0.00193 2.10023 A19 2.34687 -0.00012 0.00038 -0.00040 -0.00001 2.34686 A20 2.07115 0.00007 0.00008 -0.00018 -0.00010 2.07105 A21 1.86516 0.00005 -0.00047 0.00058 0.00011 1.86527 A22 2.13546 0.00002 -0.00037 0.00071 0.00034 2.13579 A23 2.27821 -0.00017 -0.00028 -0.00024 -0.00052 2.27770 A24 1.86951 0.00015 0.00064 -0.00046 0.00018 1.86969 A25 1.90819 -0.00011 -0.00098 0.00081 -0.00017 1.90803 A26 2.18701 0.00001 0.00053 -0.00073 -0.00020 2.18681 A27 2.18796 0.00011 0.00044 -0.00006 0.00038 2.18834 D1 0.00029 -0.00001 -0.00132 0.00124 -0.00008 0.00021 D2 3.14082 0.00002 -0.00002 0.00051 0.00050 3.14132 D3 3.14125 0.00002 -0.00041 0.00094 0.00054 -3.14140 D4 -0.00140 0.00005 0.00090 0.00022 0.00111 -0.00028 D5 -0.00129 0.00004 0.00240 -0.00174 0.00066 -0.00063 D6 3.13940 0.00008 0.00138 0.00105 0.00242 -3.14137 D7 3.14094 0.00001 0.00148 -0.00144 0.00004 3.14098 D8 -0.00156 0.00005 0.00046 0.00134 0.00180 0.00024 D9 0.00090 -0.00003 -0.00062 -0.00020 -0.00081 0.00009 D10 3.13936 0.00007 0.00171 0.00001 0.00172 3.14109 D11 -3.13964 -0.00006 -0.00192 0.00053 -0.00139 -3.14103 D12 -0.00118 0.00004 0.00041 0.00073 0.00115 -0.00003 D13 3.13995 0.00012 0.00153 0.00183 0.00336 -3.13988 D14 0.00107 -0.00003 -0.00154 0.00122 -0.00032 0.00074 D15 -0.00073 0.00008 0.00255 -0.00095 0.00160 0.00087 D16 -3.13962 -0.00007 -0.00052 -0.00156 -0.00208 3.14148 D17 -0.00111 0.00003 0.00146 -0.00030 0.00116 0.00005 D18 3.13715 0.00015 0.00394 0.00040 0.00433 3.14149 D19 -3.13956 -0.00006 -0.00088 -0.00051 -0.00138 -3.14095 D20 -0.00130 0.00006 0.00160 0.00019 0.00179 0.00049 D21 0.00546 -0.00023 -0.00297 -0.00391 -0.00688 -0.00142 D22 -3.13816 -0.00013 -0.00185 -0.00209 -0.00394 3.14109 D23 -3.13730 -0.00010 -0.00040 -0.00303 -0.00342 -3.14072 D24 0.00226 -0.00000 0.00073 -0.00121 -0.00048 0.00179 D25 3.13777 0.00014 0.00188 0.00258 0.00445 -3.14096 D26 -0.00630 0.00027 0.00469 0.00313 0.00783 0.00153 D27 -0.00263 0.00001 -0.00075 0.00168 0.00094 -0.00169 D28 3.13648 0.00014 0.00207 0.00224 0.00432 3.14080 D29 -0.00250 0.00010 0.00005 0.00322 0.00327 0.00077 D30 -3.13696 0.00007 0.00091 0.00104 0.00194 -3.13502 D31 3.14089 0.00001 -0.00095 0.00160 0.00065 3.14155 D32 0.00643 -0.00003 -0.00009 -0.00058 -0.00067 0.00576 D33 0.00013 -0.00001 -0.00040 -0.00021 -0.00060 -0.00047 D34 -3.13881 -0.00010 -0.00237 -0.00077 -0.00313 3.14125 D35 -3.13944 -0.00011 -0.00269 -0.00066 -0.00335 3.14040 D36 0.00480 -0.00021 -0.00465 -0.00122 -0.00587 -0.00107 D37 -3.14021 -0.00003 0.00074 -0.00177 -0.00102 -3.14123 D38 -0.00575 0.00000 -0.00012 0.00042 0.00030 -0.00545 D39 -0.00156 0.00007 0.00293 -0.00115 0.00178 0.00022 D40 3.13290 0.00011 0.00207 0.00104 0.00311 3.13600 Item Value Threshold Converged? Maximum Force 0.000469 0.002500 YES RMS Force 0.000128 0.001667 YES Maximum Displacement 0.013484 0.010000 NO RMS Displacement 0.002578 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410673 0.000000 3 C 1.388591 2.437864 0.000000 4 C 2.439709 1.389862 2.848096 0.000000 5 C 3.815381 4.208503 2.622089 3.639753 0.000000 6 C 4.597518 4.587989 3.651474 3.627669 1.369534 7 C 2.410273 2.803207 1.406339 2.473561 1.437286 8 C 2.766333 2.384172 2.434462 1.399075 2.298162 9 N 4.126156 3.720434 3.577420 2.524770 2.248490 10 H 1.086906 2.160393 2.145724 3.413058 4.743255 11 H 2.162895 1.086877 3.412981 2.143680 5.293524 12 H 2.155483 3.424737 1.087378 3.935437 2.962522 13 H 3.430191 2.162816 3.935509 1.087413 4.468159 14 H 4.417943 5.051619 3.075887 4.645405 1.081593 15 H 5.678441 5.637096 4.699275 4.597977 2.225811 16 H 4.876068 4.228044 4.496870 2.883466 3.215446 6 7 8 9 10 6 C 0.000000 7 C 2.258657 0.000000 8 C 2.254803 1.423982 0.000000 9 N 1.383078 2.256799 1.381030 0.000000 10 H 5.631258 3.397405 3.853045 5.212025 0.000000 11 H 5.616310 3.889890 3.374539 4.644240 2.474971 12 H 4.212970 2.168383 3.427287 4.425180 2.479681 13 H 4.168767 3.461342 2.173330 2.864513 4.314494 14 H 2.186926 2.259436 3.348693 3.291424 5.208630 15 H 1.081486 3.322970 3.270589 2.143221 6.708037 16 H 2.130599 3.232116 2.129525 1.007850 5.958426 11 12 13 14 15 11 H 0.000000 12 H 4.309914 0.000000 13 H 2.485686 5.022845 0.000000 14 H 6.135527 3.029309 5.521864 0.000000 15 H 6.645124 5.178322 5.006825 2.701157 0.000000 16 H 5.013971 5.395002 2.837605 4.222167 2.514049 16 16 H 0.000000 Framework group C1[X(C8H7N)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.159254 0.691898 0.000125 2 6 0 -2.136152 -0.718585 0.000183 3 6 0 -0.982458 1.429011 -0.000484 4 6 0 -0.935503 -1.418698 -0.000121 5 6 0 1.626473 1.166660 0.001028 6 6 0 2.390362 0.029956 -0.000340 7 6 0 0.250267 0.752120 -0.000282 8 6 0 0.247562 -0.671860 -0.000381 9 7 0 1.566585 -1.081032 -0.000595 10 1 0 -3.116614 1.206510 0.000554 11 1 0 -3.073886 -1.268092 0.000924 12 1 0 -1.010906 2.516016 -0.000312 13 1 0 -0.918363 -2.505976 0.000396 14 1 0 1.999903 2.181743 0.000758 15 1 0 3.465478 -0.087251 -0.000410 16 1 0 1.880507 -2.038735 0.003888 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8785171 1.6310941 1.1482167 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 399.8428743415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) SCF Done: E(RB+HF-LYP) = -363.816687269 A.U. after 8 cycles Convg = 0.7530D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000184135 RMS 0.000060058 Step number 5 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.16D-01 RLast= 1.83D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01927 0.01938 0.01946 0.01962 0.01979 Eigenvalues --- 0.01996 0.02058 0.02161 0.02184 0.02292 Eigenvalues --- 0.02366 0.02421 0.04292 0.12191 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16015 0.16071 Eigenvalues --- 0.22007 0.22446 0.22749 0.24334 0.24521 Eigenvalues --- 0.37924 0.40363 0.41296 0.42962 0.43302 Eigenvalues --- 0.43709 0.43945 0.43966 0.44013 0.44080 Eigenvalues --- 0.44129 0.44233 0.45115 0.46359 0.50182 Eigenvalues --- 0.53108 0.547661000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.82655 0.15784 0.03265 -0.02175 0.00472 Cosine: 0.989 > 0.500 Length: 0.948 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00057663 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66579 -0.00007 -0.00007 -0.00006 -0.00012 2.66566 R2 2.62406 -0.00000 -0.00008 0.00013 0.00005 2.62410 R3 2.05395 -0.00015 -0.00020 -0.00010 -0.00030 2.05365 R4 2.62646 0.00003 -0.00003 0.00013 0.00011 2.62657 R5 2.05390 -0.00017 -0.00020 -0.00012 -0.00033 2.05357 R6 2.65760 -0.00003 0.00004 -0.00015 -0.00011 2.65749 R7 2.05485 -0.00015 -0.00025 0.00000 -0.00025 2.05460 R8 2.64387 -0.00004 0.00000 -0.00012 -0.00011 2.64376 R9 2.05491 -0.00016 -0.00023 -0.00006 -0.00029 2.05462 R10 2.58804 0.00006 -0.00017 0.00030 0.00013 2.58818 R11 2.71608 -0.00010 -0.00027 0.00016 -0.00011 2.71597 R12 2.04392 -0.00012 -0.00024 0.00001 -0.00023 2.04368 R13 2.61364 0.00011 -0.00034 0.00067 0.00034 2.61398 R14 2.04371 -0.00014 -0.00026 0.00001 -0.00025 2.04346 R15 2.69094 -0.00005 -0.00005 -0.00008 -0.00013 2.69081 R16 2.60977 -0.00018 -0.00008 -0.00019 -0.00027 2.60950 R17 1.90456 -0.00006 -0.00011 -0.00002 -0.00013 1.90443 A1 2.11400 -0.00000 -0.00010 0.00011 0.00002 2.11402 A2 2.08039 0.00004 -0.00007 0.00031 0.00024 2.08063 A3 2.08879 -0.00004 0.00017 -0.00043 -0.00026 2.08853 A4 2.11508 0.00002 0.00004 0.00002 0.00006 2.11514 A5 2.08448 -0.00000 -0.00006 0.00007 0.00000 2.08448 A6 2.08363 -0.00002 0.00002 -0.00008 -0.00006 2.08357 A7 2.07985 -0.00005 0.00008 -0.00026 -0.00018 2.07967 A8 2.10422 -0.00003 0.00002 -0.00023 -0.00021 2.10401 A9 2.09911 0.00008 -0.00010 0.00049 0.00039 2.09951 A10 2.05059 -0.00000 0.00008 -0.00012 -0.00004 2.05054 A11 2.11447 0.00001 -0.00006 0.00019 0.00013 2.11460 A12 2.11813 -0.00001 -0.00002 -0.00007 -0.00009 2.11804 A13 1.86992 -0.00003 0.00000 -0.00007 -0.00007 1.86985 A14 2.19738 0.00009 -0.00011 0.00062 0.00051 2.19789 A15 2.21589 -0.00006 0.00010 -0.00054 -0.00044 2.21545 A16 1.91187 -0.00001 0.00019 -0.00018 0.00001 1.91188 A17 2.27109 0.00002 -0.00016 0.00048 0.00032 2.27140 A18 2.10023 -0.00000 -0.00003 -0.00030 -0.00033 2.09990 A19 2.34686 -0.00009 0.00011 -0.00038 -0.00027 2.34659 A20 2.07105 0.00008 0.00003 0.00022 0.00025 2.07130 A21 1.86527 0.00001 -0.00014 0.00015 0.00002 1.86529 A22 2.13579 -0.00005 -0.00013 0.00003 -0.00010 2.13569 A23 2.27770 -0.00004 -0.00003 -0.00011 -0.00013 2.27756 A24 1.86969 0.00009 0.00016 0.00008 0.00024 1.86993 A25 1.90803 -0.00006 -0.00022 0.00002 -0.00020 1.90783 A26 2.18681 -0.00000 0.00015 -0.00026 -0.00010 2.18670 A27 2.18834 0.00006 0.00007 0.00023 0.00030 2.18863 D1 0.00021 -0.00001 -0.00022 -0.00020 -0.00043 -0.00022 D2 3.14132 0.00001 -0.00019 0.00048 0.00029 -3.14157 D3 -3.14140 -0.00001 -0.00024 -0.00020 -0.00045 3.14134 D4 -0.00028 0.00000 -0.00021 0.00048 0.00027 -0.00001 D5 -0.00063 0.00002 0.00023 0.00062 0.00085 0.00022 D6 -3.14137 -0.00001 -0.00023 0.00018 -0.00004 -3.14141 D7 3.14098 0.00002 0.00025 0.00061 0.00087 -3.14134 D8 0.00024 -0.00001 -0.00021 0.00018 -0.00003 0.00021 D9 0.00009 -0.00000 0.00005 -0.00022 -0.00016 -0.00008 D10 3.14109 0.00002 -0.00017 0.00103 0.00086 -3.14124 D11 -3.14103 -0.00002 0.00002 -0.00090 -0.00088 3.14128 D12 -0.00003 0.00000 -0.00021 0.00035 0.00014 0.00011 D13 -3.13988 -0.00004 -0.00047 -0.00086 -0.00133 -3.14121 D14 0.00074 -0.00001 -0.00008 -0.00059 -0.00067 0.00007 D15 0.00087 -0.00002 -0.00001 -0.00043 -0.00044 0.00042 D16 3.14148 0.00001 0.00038 -0.00016 0.00021 -3.14149 D17 0.00005 0.00000 0.00010 0.00023 0.00032 0.00037 D18 3.14149 0.00001 -0.00022 0.00131 0.00109 -3.14061 D19 -3.14095 -0.00001 0.00032 -0.00102 -0.00070 3.14154 D20 0.00049 -0.00000 0.00000 0.00006 0.00007 0.00055 D21 -0.00142 0.00009 0.00087 0.00145 0.00232 0.00090 D22 3.14109 0.00003 0.00045 -0.00003 0.00042 3.14150 D23 -3.14072 0.00003 0.00054 0.00024 0.00078 -3.13994 D24 0.00179 -0.00003 0.00012 -0.00123 -0.00112 0.00067 D25 -3.14096 -0.00004 -0.00046 -0.00034 -0.00080 3.14143 D26 0.00153 -0.00007 -0.00082 -0.00058 -0.00140 0.00013 D27 -0.00169 0.00002 -0.00012 0.00088 0.00076 -0.00093 D28 3.14080 -0.00001 -0.00048 0.00064 0.00016 3.14095 D29 0.00077 -0.00008 -0.00060 -0.00180 -0.00240 -0.00163 D30 -3.13502 -0.00006 -0.00026 -0.00168 -0.00194 -3.13696 D31 3.14155 -0.00002 -0.00022 -0.00049 -0.00071 3.14084 D32 0.00576 -0.00001 0.00012 -0.00037 -0.00025 0.00551 D33 -0.00047 0.00000 -0.00008 0.00018 0.00009 -0.00037 D34 3.14125 -0.00000 0.00017 -0.00068 -0.00052 3.14074 D35 3.14040 0.00003 0.00021 0.00038 0.00058 3.14098 D36 -0.00107 0.00002 0.00046 -0.00048 -0.00002 -0.00110 D37 -3.14123 0.00003 0.00035 0.00042 0.00077 -3.14046 D38 -0.00545 0.00001 0.00001 0.00030 0.00031 -0.00514 D39 0.00022 0.00004 0.00007 0.00138 0.00144 0.00167 D40 3.13600 0.00002 -0.00027 0.00126 0.00098 3.13699 Item Value Threshold Converged? Maximum Force 0.000184 0.002500 YES RMS Force 0.000060 0.001667 YES Maximum Displacement 0.002634 0.010000 YES RMS Displacement 0.000577 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4107 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3886 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0869 -DE/DX = -0.0002 ! ! R4 R(2,4) 1.3899 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0869 -DE/DX = -0.0002 ! ! R6 R(3,7) 1.4063 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0874 -DE/DX = -0.0001 ! ! R8 R(4,8) 1.3991 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0874 -DE/DX = -0.0002 ! ! R10 R(5,6) 1.3695 -DE/DX = 0.0001 ! ! R11 R(5,7) 1.4373 -DE/DX = -0.0001 ! ! R12 R(5,14) 1.0816 -DE/DX = -0.0001 ! ! R13 R(6,9) 1.3831 -DE/DX = 0.0001 ! ! R14 R(6,15) 1.0815 -DE/DX = -0.0001 ! ! R15 R(7,8) 1.424 -DE/DX = 0.0 ! ! R16 R(8,9) 1.381 -DE/DX = -0.0002 ! ! R17 R(9,16) 1.0078 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 121.1235 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.1978 -DE/DX = 0.0 ! ! A3 A(3,1,10) 119.6787 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.1853 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.4317 -DE/DX = 0.0 ! ! A6 A(4,2,11) 119.383 -DE/DX = 0.0 ! ! A7 A(1,3,7) 119.1669 -DE/DX = 0.0 ! ! A8 A(1,3,12) 120.5627 -DE/DX = 0.0 ! ! A9 A(7,3,12) 120.2704 -DE/DX = 0.0001 ! ! A10 A(2,4,8) 117.4899 -DE/DX = 0.0 ! ! A11 A(2,4,13) 121.1501 -DE/DX = 0.0 ! ! A12 A(8,4,13) 121.36 -DE/DX = 0.0 ! ! A13 A(6,5,7) 107.1386 -DE/DX = 0.0 ! ! A14 A(6,5,14) 125.9004 -DE/DX = 0.0001 ! ! A15 A(7,5,14) 126.9609 -DE/DX = -0.0001 ! ! A16 A(5,6,9) 109.5418 -DE/DX = 0.0 ! ! A17 A(5,6,15) 130.1236 -DE/DX = 0.0 ! ! A18 A(9,6,15) 120.3345 -DE/DX = 0.0 ! ! A19 A(3,7,5) 134.4654 -DE/DX = -0.0001 ! ! A20 A(3,7,8) 118.6624 -DE/DX = 0.0001 ! ! A21 A(5,7,8) 106.8721 -DE/DX = 0.0 ! ! A22 A(4,8,7) 122.372 -DE/DX = -0.0001 ! ! A23 A(4,8,9) 130.5025 -DE/DX = 0.0 ! ! A24 A(7,8,9) 107.1256 -DE/DX = 0.0001 ! ! A25 A(6,9,8) 109.3219 -DE/DX = -0.0001 ! ! A26 A(6,9,16) 125.2949 -DE/DX = 0.0 ! ! A27 A(8,9,16) 125.3824 -DE/DX = 0.0001 ! ! D1 D(3,1,2,4) 0.0118 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) -180.0156 -DE/DX = 0.0 ! ! D3 D(10,1,2,4) 180.0112 -DE/DX = 0.0 ! ! D4 D(10,1,2,11) -0.0162 -DE/DX = 0.0 ! ! D5 D(2,1,3,7) -0.0358 -DE/DX = 0.0 ! ! D6 D(2,1,3,12) -179.9871 -DE/DX = 0.0 ! ! D7 D(10,1,3,7) -180.0352 -DE/DX = 0.0 ! ! D8 D(10,1,3,12) 0.0136 -DE/DX = 0.0 ! ! D9 D(1,2,4,8) 0.0049 -DE/DX = 0.0 ! ! D10 D(1,2,4,13) -180.0291 -DE/DX = 0.0 ! ! D11 D(11,2,4,8) 180.0323 -DE/DX = 0.0 ! ! D12 D(11,2,4,13) -0.0017 -DE/DX = 0.0 ! ! D13 D(1,3,7,5) -179.9016 -DE/DX = 0.0 ! ! D14 D(1,3,7,8) 0.0424 -DE/DX = 0.0 ! ! D15 D(12,3,7,5) 0.0498 -DE/DX = 0.0 ! ! D16 D(12,3,7,8) -180.0062 -DE/DX = 0.0 ! ! D17 D(2,4,8,7) 0.0029 -DE/DX = 0.0 ! ! D18 D(2,4,8,9) -180.0061 -DE/DX = 0.0 ! ! D19 D(13,4,8,7) 180.0369 -DE/DX = 0.0 ! ! D20 D(13,4,8,9) 0.028 -DE/DX = 0.0 ! ! D21 D(7,5,6,9) -0.0814 -DE/DX = 0.0001 ! ! D22 D(7,5,6,15) 179.9711 -DE/DX = 0.0 ! ! D23 D(14,5,6,9) -179.95 -DE/DX = 0.0 ! ! D24 D(14,5,6,15) 0.1025 -DE/DX = 0.0 ! ! D25 D(6,5,7,3) 180.0363 -DE/DX = 0.0 ! ! D26 D(6,5,7,8) 0.0876 -DE/DX = -0.0001 ! ! D27 D(14,5,7,3) -0.0969 -DE/DX = 0.0 ! ! D28 D(14,5,7,8) 179.9544 -DE/DX = 0.0 ! ! D29 D(5,6,9,8) 0.0439 -DE/DX = -0.0001 ! ! D30 D(5,6,9,16) -179.6233 -DE/DX = -0.0001 ! ! D31 D(15,6,9,8) 179.9974 -DE/DX = 0.0 ! ! D32 D(15,6,9,16) 0.3302 -DE/DX = 0.0 ! ! D33 D(3,7,8,4) -0.0267 -DE/DX = 0.0 ! ! D34 D(3,7,8,9) 179.9804 -DE/DX = 0.0 ! ! D35 D(5,7,8,4) 179.9315 -DE/DX = 0.0 ! ! D36 D(5,7,8,9) -0.0613 -DE/DX = 0.0 ! ! D37 D(4,8,9,6) -179.9793 -DE/DX = 0.0 ! ! D38 D(4,8,9,16) -0.3124 -DE/DX = 0.0 ! ! D39 D(7,8,9,6) 0.0128 -DE/DX = 0.0 ! ! D40 D(7,8,9,16) 179.6797 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410673 0.000000 3 C 1.388591 2.437864 0.000000 4 C 2.439709 1.389862 2.848096 0.000000 5 C 3.815381 4.208503 2.622089 3.639753 0.000000 6 C 4.597518 4.587989 3.651474 3.627669 1.369534 7 C 2.410273 2.803207 1.406339 2.473561 1.437286 8 C 2.766333 2.384172 2.434462 1.399075 2.298162 9 N 4.126156 3.720434 3.577420 2.524770 2.248490 10 H 1.086906 2.160393 2.145724 3.413058 4.743255 11 H 2.162895 1.086877 3.412981 2.143680 5.293524 12 H 2.155483 3.424737 1.087378 3.935437 2.962522 13 H 3.430191 2.162816 3.935509 1.087413 4.468159 14 H 4.417943 5.051619 3.075887 4.645405 1.081593 15 H 5.678441 5.637096 4.699275 4.597977 2.225811 16 H 4.876068 4.228044 4.496870 2.883466 3.215446 6 7 8 9 10 6 C 0.000000 7 C 2.258657 0.000000 8 C 2.254803 1.423982 0.000000 9 N 1.383078 2.256799 1.381030 0.000000 10 H 5.631258 3.397405 3.853045 5.212025 0.000000 11 H 5.616310 3.889890 3.374539 4.644240 2.474971 12 H 4.212970 2.168383 3.427287 4.425180 2.479681 13 H 4.168767 3.461342 2.173330 2.864513 4.314494 14 H 2.186926 2.259436 3.348693 3.291424 5.208630 15 H 1.081486 3.322970 3.270589 2.143221 6.708037 16 H 2.130599 3.232116 2.129525 1.007850 5.958426 11 12 13 14 15 11 H 0.000000 12 H 4.309914 0.000000 13 H 2.485686 5.022845 0.000000 14 H 6.135527 3.029309 5.521864 0.000000 15 H 6.645124 5.178322 5.006825 2.701157 0.000000 16 H 5.013971 5.395002 2.837605 4.222167 2.514049 16 16 H 0.000000 Framework group C1[X(C8H7N)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.159254 0.691898 0.000125 2 6 0 -2.136152 -0.718585 0.000183 3 6 0 -0.982458 1.429011 -0.000484 4 6 0 -0.935503 -1.418698 -0.000121 5 6 0 1.626473 1.166660 0.001028 6 6 0 2.390362 0.029956 -0.000340 7 6 0 0.250267 0.752120 -0.000282 8 6 0 0.247562 -0.671860 -0.000381 9 7 0 1.566585 -1.081032 -0.000595 10 1 0 -3.116614 1.206510 0.000554 11 1 0 -3.073886 -1.268092 0.000924 12 1 0 -1.010906 2.516016 -0.000312 13 1 0 -0.918363 -2.505976 0.000396 14 1 0 1.999903 2.181743 0.000758 15 1 0 3.465478 -0.087251 -0.000410 16 1 0 1.880507 -2.038735 0.003888 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8785171 1.6310941 1.1482167 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.37564 -10.21572 -10.21211 -10.18296 -10.17765 Alpha occ. eigenvalues -- -10.17759 -10.17713 -10.17278 -10.17014 -0.97257 Alpha occ. eigenvalues -- -0.82965 -0.77430 -0.72731 -0.70941 -0.61698 Alpha occ. eigenvalues -- -0.58877 -0.57432 -0.53297 -0.47693 -0.46469 Alpha occ. eigenvalues -- -0.43064 -0.42315 -0.41269 -0.40469 -0.38586 Alpha occ. eigenvalues -- -0.34951 -0.32948 -0.32560 -0.27041 -0.21499 Alpha occ. eigenvalues -- -0.19846 Alpha virt. eigenvalues -- -0.00241 0.03480 0.07689 0.08023 0.10940 Alpha virt. eigenvalues -- 0.13688 0.14867 0.16883 0.18223 0.18961 Alpha virt. eigenvalues -- 0.19186 0.22860 0.25769 0.27463 0.30898 Alpha virt. eigenvalues -- 0.34064 0.35573 0.39345 0.43250 0.50641 Alpha virt. eigenvalues -- 0.52584 0.53030 0.53352 0.56426 0.56797 Alpha virt. eigenvalues -- 0.57633 0.59607 0.59661 0.60878 0.62226 Alpha virt. eigenvalues -- 0.62650 0.63109 0.63318 0.65309 0.65705 Alpha virt. eigenvalues -- 0.70106 0.71628 0.77959 0.81585 0.81937 Alpha virt. eigenvalues -- 0.82593 0.84478 0.85390 0.85535 0.86856 Alpha virt. eigenvalues -- 0.89349 0.91444 0.94506 0.97626 0.98382 Alpha virt. eigenvalues -- 0.98649 1.05506 1.07377 1.12582 1.13899 Alpha virt. eigenvalues -- 1.20937 1.24468 1.26192 1.30258 1.33481 Alpha virt. eigenvalues -- 1.35382 1.37848 1.42656 1.43855 1.47134 Alpha virt. eigenvalues -- 1.47941 1.50121 1.51088 1.51592 1.55952 Alpha virt. eigenvalues -- 1.60989 1.75664 1.80977 1.82772 1.89730 Alpha virt. eigenvalues -- 1.89787 1.91695 1.95236 1.96507 2.00677 Alpha virt. eigenvalues -- 2.00852 2.05583 2.10298 2.13668 2.14692 Alpha virt. eigenvalues -- 2.17659 2.23084 2.25407 2.26468 2.27089 Alpha virt. eigenvalues -- 2.28366 2.38616 2.39080 2.41269 2.48953 Alpha virt. eigenvalues -- 2.56804 2.59342 2.62541 2.67301 2.67745 Alpha virt. eigenvalues -- 2.72477 2.77524 2.80325 2.84157 2.90202 Alpha virt. eigenvalues -- 2.96718 3.08175 3.22832 3.44077 3.99748 Alpha virt. eigenvalues -- 4.10002 4.11419 4.16102 4.21011 4.32936 Alpha virt. eigenvalues -- 4.40707 4.46095 4.76769 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.137943 2 C -0.152652 3 C -0.205415 4 C -0.162988 5 C -0.227391 6 C 0.049276 7 C 0.120459 8 C 0.308017 9 N -0.677587 10 H 0.119020 11 H 0.121254 12 H 0.123431 13 H 0.118950 14 H 0.128476 15 H 0.148503 16 H 0.326590 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018923 2 C -0.031397 3 C -0.081985 4 C -0.044038 5 C -0.098915 6 C 0.197779 7 C 0.120459 8 C 0.308017 9 N -0.350998 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1008.6450 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5284 Y= -1.5457 Z= 0.0072 Tot= 2.1738 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C8H7N1\MILO\16-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\indole_3747\\0,1\C,-1.836016723,-1.330 4671972,-0.0002959285\C,-2.2527248318,0.0155689883,0.0670755592\C,-0.4 888603099,-1.6629751738,-0.0531399453\C,-1.3298869723,1.0547242305,0.0 826314161\C,1.9078667272,-0.5998585147,-0.0820099177\C,2.2800573973,0. 717386749,-0.037719821\C,0.4716546505,-0.6358334372,-0.0396974709\C,0. 0262394475,0.7149546957,0.0288759395\N,1.1520048751,1.5148894796,0.028 5454549\H,-2.5854356612,-2.1176301166,-0.0107892234\H,-3.3144427619,0. 2445994022,0.1071091533\H,-0.1778377644,-2.7036258881,-0.1051137756\H, -1.6517569521,2.0921331658,0.1341034023\H,2.578300217,-1.4468661011,-0 .1362427377\H,3.2649185114,1.164091904,-0.0484877979\H,1.1522439718,2. 5220692323,0.0652838069\\Version=IA64L-G03RevC.02\State=1-A\HF=-363.81 66873\RMSD=7.530e-09\RMSF=1.193e-04\Dipole=0.382018,0.7649793,0.017197 3\PG=C01 [X(C8H7N1)]\\@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 3 minutes 7.8 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 16 17:31:04 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-3554.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 3881. 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 16-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 ------------------------------------------------- ----------- indole_3747 ----------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-1.836016723,-1.3304671972,-0.0002959285 C,0,-2.2527248318,0.0155689883,0.0670755592 C,0,-0.4888603099,-1.6629751738,-0.0531399453 C,0,-1.3298869723,1.0547242305,0.0826314161 C,0,1.9078667272,-0.5998585147,-0.0820099177 C,0,2.2800573973,0.717386749,-0.037719821 C,0,0.4716546505,-0.6358334372,-0.0396974709 C,0,0.0262394475,0.7149546957,0.0288759395 N,0,1.1520048751,1.5148894796,0.0285454549 H,0,-2.5854356612,-2.1176301166,-0.0107892234 H,0,-3.3144427619,0.2445994022,0.1071091533 H,0,-0.1778377644,-2.7036258881,-0.1051137756 H,0,-1.6517569521,2.0921331658,0.1341034023 H,0,2.578300217,-1.4468661011,-0.1362427377 H,0,3.2649185114,1.164091904,-0.0484877979 H,0,1.1522439718,2.5220692323,0.0652838069 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410673 0.000000 3 C 1.388591 2.437864 0.000000 4 C 2.439709 1.389862 2.848096 0.000000 5 C 3.815381 4.208503 2.622089 3.639753 0.000000 6 C 4.597518 4.587989 3.651474 3.627669 1.369534 7 C 2.410273 2.803207 1.406339 2.473561 1.437286 8 C 2.766333 2.384172 2.434462 1.399075 2.298162 9 N 4.126156 3.720434 3.577420 2.524770 2.248490 10 H 1.086906 2.160393 2.145724 3.413058 4.743255 11 H 2.162895 1.086877 3.412981 2.143680 5.293524 12 H 2.155483 3.424737 1.087378 3.935437 2.962522 13 H 3.430191 2.162816 3.935509 1.087413 4.468159 14 H 4.417943 5.051619 3.075887 4.645405 1.081593 15 H 5.678441 5.637096 4.699275 4.597977 2.225811 16 H 4.876068 4.228044 4.496870 2.883466 3.215446 6 7 8 9 10 6 C 0.000000 7 C 2.258657 0.000000 8 C 2.254803 1.423982 0.000000 9 N 1.383078 2.256799 1.381030 0.000000 10 H 5.631258 3.397405 3.853045 5.212025 0.000000 11 H 5.616310 3.889890 3.374539 4.644240 2.474971 12 H 4.212970 2.168383 3.427287 4.425180 2.479681 13 H 4.168767 3.461342 2.173330 2.864513 4.314494 14 H 2.186926 2.259436 3.348693 3.291424 5.208630 15 H 1.081486 3.322970 3.270589 2.143221 6.708037 16 H 2.130599 3.232116 2.129525 1.007850 5.958426 11 12 13 14 15 11 H 0.000000 12 H 4.309914 0.000000 13 H 2.485686 5.022845 0.000000 14 H 6.135527 3.029309 5.521864 0.000000 15 H 6.645124 5.178322 5.006825 2.701157 0.000000 16 H 5.013971 5.395002 2.837605 4.222167 2.514049 16 16 H 0.000000 Framework group C1[X(C8H7N)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.159254 0.691898 0.000125 2 6 0 -2.136152 -0.718585 0.000183 3 6 0 -0.982458 1.429011 -0.000484 4 6 0 -0.935503 -1.418698 -0.000121 5 6 0 1.626473 1.166660 0.001028 6 6 0 2.390362 0.029956 -0.000340 7 6 0 0.250267 0.752120 -0.000282 8 6 0 0.247562 -0.671860 -0.000381 9 7 0 1.566585 -1.081032 -0.000595 10 1 0 -3.116614 1.206510 0.000554 11 1 0 -3.073886 -1.268092 0.000924 12 1 0 -1.010906 2.516016 -0.000312 13 1 0 -0.918363 -2.505976 0.000396 14 1 0 1.999903 2.181743 0.000758 15 1 0 3.465478 -0.087251 -0.000410 16 1 0 1.880507 -2.038735 0.003888 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8785171 1.6310941 1.1482167 116 basis functions, 177 primitive gaussians, 116 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 399.8428743415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) SCF Done: E(RPBE+HF-PBE) = -361.427031764 A.U. after 11 cycles Convg = 0.9594D-08 -V/T = 2.0090 S**2 = 0.0000 NROrb= 116 NOA= 31 NOB= 31 NVA= 85 NVB= 85 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 98.6214 Anisotropy = 147.4955 XX= 33.4408 YX= 34.7905 ZX= 0.0760 XY= 36.3818 YY= 65.4716 ZY= -0.0135 XZ= 0.1287 YZ= -0.0859 ZZ= 196.9517 Eigenvalues: 10.4322 88.4801 196.9517 2 C Isotropic = 96.9011 Anisotropy = 150.0441 XX= 32.7910 YX= -33.5261 ZX= 0.0814 XY= -37.0538 YY= 60.9819 ZY= 0.0425 XZ= 0.1354 YZ= 0.0905 ZZ= 196.9304 Eigenvalues: 8.8855 84.8873 196.9305 3 C Isotropic = 97.5920 Anisotropy = 143.4091 XX= 80.2445 YX= 10.6248 ZX= 0.0041 XY= 12.1287 YY= 19.3335 ZY= 0.0130 XZ= -0.0054 YZ= -0.1196 ZZ= 193.1981 Eigenvalues: 17.2779 82.3001 193.1981 4 C Isotropic = 107.8825 Anisotropy = 129.5031 XX= 93.8624 YX= -6.5079 ZX= 0.0393 XY= -10.9485 YY= 35.5672 ZY= 0.0529 XZ= 0.0691 YZ= 0.0300 ZZ= 194.2179 Eigenvalues: 34.2885 95.1412 194.2179 5 C Isotropic = 113.2957 Anisotropy = 97.9238 XX= 84.4867 YX= -31.9890 ZX= -0.0449 XY= -25.0412 YY= 76.8224 ZY= -0.0529 XZ= -0.0838 YZ= -0.1803 ZZ= 178.5781 Eigenvalues: 51.8829 109.4260 178.5783 6 C Isotropic = 96.3489 Anisotropy = 97.9916 XX= 40.0836 YX= -20.8330 ZX= 0.0386 XY= -31.5728 YY= 87.2866 ZY= 0.0159 XZ= -0.1466 YZ= 0.0876 ZZ= 161.6766 Eigenvalues: 28.4201 98.9500 161.6766 7 C Isotropic = 94.1730 Anisotropy = 140.1464 XX= 52.5866 YX= -13.1590 ZX= -0.0867 XY= -11.2434 YY= 42.3285 ZY= -0.0521 XZ= -0.0548 YZ= -0.0119 ZZ= 187.6039 Eigenvalues: 34.2221 60.6929 187.6040 8 C Isotropic = 88.3346 Anisotropy = 122.7870 XX= 42.0828 YX= 22.1298 ZX= -0.0053 XY= 21.4848 YY= 52.7285 ZY= 0.0345 XZ= 0.0324 YZ= 0.1456 ZZ= 170.1926 Eigenvalues: 24.9581 69.8531 170.1926 9 N Isotropic = 154.9182 Anisotropy = 67.7273 XX= 155.4706 YX= 23.8867 ZX= -0.0889 XY= 17.7811 YY= 109.2145 ZY= 0.2194 XZ= -0.1225 YZ= -0.1293 ZZ= 200.0695 Eigenvalues: 101.2144 163.4705 200.0697 10 H Isotropic = 24.8482 Anisotropy = 3.7333 XX= 27.3218 YX= -0.2776 ZX= -0.0008 XY= 0.0450 YY= 26.4511 ZY= 0.0003 XZ= 0.0021 YZ= -0.0025 ZZ= 20.7716 Eigenvalues: 20.7716 26.4358 27.3370 11 H Isotropic = 24.8351 Anisotropy = 3.8567 XX= 27.4057 YX= 0.0854 ZX= -0.0001 XY= -0.0388 YY= 26.3316 ZY= 0.0004 XZ= -0.0034 YZ= -0.0006 ZZ= 20.7679 Eigenvalues: 20.7679 26.3311 27.4062 12 H Isotropic = 24.4426 Anisotropy = 4.3024 XX= 27.1446 YX= -0.2434 ZX= -0.0009 XY= -0.3896 YY= 26.7085 ZY= -0.0007 XZ= -0.0003 YZ= -0.0022 ZZ= 19.4747 Eigenvalues: 19.4747 26.5422 27.3109 13 H Isotropic = 24.9511 Anisotropy = 4.4764 XX= 27.3954 YX= 0.2578 ZX= 0.0010 XY= 0.7681 YY= 27.4482 ZY= 0.0017 XZ= -0.0003 YZ= -0.0054 ZZ= 20.0097 Eigenvalues: 20.0097 26.9082 27.9354 14 H Isotropic = 25.4206 Anisotropy = 5.5099 XX= 26.3303 YX= 0.7560 ZX= 0.0016 XY= 1.1345 YY= 28.7706 ZY= 0.0028 XZ= -0.0038 YZ= -0.0131 ZZ= 21.1611 Eigenvalues: 21.1611 26.0069 29.0939 15 H Isotropic = 25.0859 Anisotropy = 5.3992 XX= 28.6815 YX= 0.9982 ZX= -0.0012 XY= -1.2326 YY= 25.1197 ZY= -0.0018 XZ= -0.0015 YZ= 0.0050 ZZ= 21.4565 Eigenvalues: 21.4565 25.1159 28.6853 16 H Isotropic = 25.4333 Anisotropy = 13.2968 XX= 25.4012 YX= -3.3337 ZX= 0.0108 XY= -3.0388 YY= 33.1565 ZY= -0.0294 XZ= 0.0374 YZ= -0.0670 ZZ= 17.7422 Eigenvalues: 17.7420 24.2600 34.2979 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.37090 -10.21262 -10.21205 -10.17956 -10.17702 Alpha occ. eigenvalues -- -10.17398 -10.17355 -10.16830 -10.16579 -1.01598 Alpha occ. eigenvalues -- -0.86778 -0.80821 -0.75896 -0.74113 -0.64543 Alpha occ. eigenvalues -- -0.61217 -0.60273 -0.55784 -0.49835 -0.48702 Alpha occ. eigenvalues -- -0.45515 -0.44351 -0.43770 -0.42796 -0.40639 Alpha occ. eigenvalues -- -0.36815 -0.34672 -0.34661 -0.28904 -0.23123 Alpha occ. eigenvalues -- -0.21238 Alpha virt. eigenvalues -- 0.00104 0.04095 0.08687 0.11726 0.13433 Alpha virt. eigenvalues -- 0.17084 0.17794 0.20088 0.20672 0.21629 Alpha virt. eigenvalues -- 0.22503 0.25105 0.27837 0.29993 0.33814 Alpha virt. eigenvalues -- 0.37913 0.39972 0.43757 0.48150 0.58832 Alpha virt. eigenvalues -- 0.61732 0.68642 0.71447 0.71846 0.73449 Alpha virt. eigenvalues -- 0.75857 0.76150 0.77634 0.80176 0.80273 Alpha virt. eigenvalues -- 0.82299 0.82523 0.85444 0.88403 0.88671 Alpha virt. eigenvalues -- 0.89956 0.92084 0.98135 0.99184 1.01404 Alpha virt. eigenvalues -- 1.03204 1.06840 1.08506 1.11798 1.16622 Alpha virt. eigenvalues -- 1.17387 1.19149 1.24639 1.27421 1.30868 Alpha virt. eigenvalues -- 1.36920 1.42194 1.45681 1.52737 1.55085 Alpha virt. eigenvalues -- 1.58487 1.61425 1.68802 1.82148 1.86939 Alpha virt. eigenvalues -- 1.91419 2.02155 2.04372 2.05179 2.07389 Alpha virt. eigenvalues -- 2.10903 2.13404 2.20709 2.28020 2.28932 Alpha virt. eigenvalues -- 2.36613 2.41445 2.42685 2.46666 2.54134 Alpha virt. eigenvalues -- 2.61164 2.62528 2.69340 2.71682 2.75134 Alpha virt. eigenvalues -- 2.78105 2.79061 2.88065 2.93045 3.00630 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.150879 2 C -0.150681 3 C -0.154474 4 C -0.132092 5 C -0.174713 6 C 0.136782 7 C -0.084719 8 C 0.359004 9 N -0.747108 10 H 0.140110 11 H 0.142584 12 H 0.138433 13 H 0.133280 14 H 0.131923 15 H 0.163837 16 H 0.248711 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010769 2 C -0.008096 3 C -0.016041 4 C 0.001189 5 C -0.042790 6 C 0.300620 7 C -0.084719 8 C 0.359004 9 N -0.498397 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1008.8809 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5556 Y= -1.6222 Z= 0.0082 Tot= 2.2476 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C8H7N1\MILO\16-Jan-2007\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\indole_3747\\0,1\C,0,-1 .836016723,-1.3304671972,-0.0002959285\C,0,-2.2527248318,0.0155689883, 0.0670755592\C,0,-0.4888603099,-1.6629751738,-0.0531399453\C,0,-1.3298 869723,1.0547242305,0.0826314161\C,0,1.9078667272,-0.5998585147,-0.082 0099177\C,0,2.2800573973,0.717386749,-0.037719821\C,0,0.4716546505,-0. 6358334372,-0.0396974709\C,0,0.0262394475,0.7149546957,0.0288759395\N, 0,1.1520048751,1.5148894796,0.0285454549\H,0,-2.5854356612,-2.11763011 66,-0.0107892234\H,0,-3.3144427619,0.2445994022,0.1071091533\H,0,-0.17 78377644,-2.7036258881,-0.1051137756\H,0,-1.6517569521,2.0921331658,0. 1341034023\H,0,2.578300217,-1.4468661011,-0.1362427377\H,0,3.264918511 4,1.164091904,-0.0484877979\H,0,1.1522439718,2.5220692323,0.0652838069 \\Version=IA64L-G03RevC.02\State=1-A\HF=-361.4270318\RMSD=9.594e-09\Di pole=0.3828349,0.7968809,0.0180682\PG=C01 [X(C8H7N1)]\\@ RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 0 minutes 24.8 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 16 17:31:30 2007.