Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509365/Gau-4224.inp" -scrdir="/scratch/webmo-13362/509365/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4225. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Jul-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------- C7H13(+1) 1-methylcyclohezene tertiary cation --------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 C 5 B8 6 A7 1 D6 0 H 9 B9 5 A8 6 D7 0 H 9 B10 5 A9 6 D8 0 H 9 B11 5 A10 6 D9 0 H 4 B12 3 A11 2 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 2 A13 1 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 1 A15 6 D14 0 H 2 B17 1 A16 6 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.5365 B2 1.5365 B3 1.53403 B4 1.54725 B5 1.53403 B6 1.11483 B7 1.11471 B8 1.5448 B9 1.11302 B10 1.11302 B11 1.11305 B12 1.11471 B13 1.11483 B14 1.11667 B15 1.1163 B16 1.11605 B17 1.11677 B18 1.1163 B19 1.11667 A1 111.29287 A2 111.39862 A3 109.89124 A4 111.39862 A5 110.3683 A6 110.26953 A7 120.73749 A8 110.40893 A9 110.40893 A10 109.51084 A11 110.26953 A12 110.3683 A13 109.88932 A14 109.38491 A15 109.64838 A16 109.54672 A17 109.38491 A18 109.88932 D1 59.61529 D2 -51.83292 D3 -59.61529 D4 173.60728 D5 -67.33767 D6 143.39827 D7 -155.51514 D8 -36.24527 D9 84.11979 D10 67.33767 D11 -173.60728 D12 -178.69871 D13 -61.47401 D14 61.87439 D15 179.09133 D16 61.47401 D17 178.69871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5365 estimate D2E/DX2 ! ! R2 R(1,6) 1.534 estimate D2E/DX2 ! ! R3 R(1,19) 1.1163 estimate D2E/DX2 ! ! R4 R(1,20) 1.1167 estimate D2E/DX2 ! ! R5 R(2,3) 1.5365 estimate D2E/DX2 ! ! R6 R(2,17) 1.116 estimate D2E/DX2 ! ! R7 R(2,18) 1.1168 estimate D2E/DX2 ! ! R8 R(3,4) 1.534 estimate D2E/DX2 ! ! R9 R(3,15) 1.1167 estimate D2E/DX2 ! ! R10 R(3,16) 1.1163 estimate D2E/DX2 ! ! R11 R(4,5) 1.5472 estimate D2E/DX2 ! ! R12 R(4,13) 1.1147 estimate D2E/DX2 ! ! R13 R(4,14) 1.1148 estimate D2E/DX2 ! ! R14 R(5,6) 1.5472 estimate D2E/DX2 ! ! R15 R(5,9) 1.5448 estimate D2E/DX2 ! ! R16 R(6,7) 1.1148 estimate D2E/DX2 ! ! R17 R(6,8) 1.1147 estimate D2E/DX2 ! ! R18 R(9,10) 1.113 estimate D2E/DX2 ! ! R19 R(9,11) 1.113 estimate D2E/DX2 ! ! R20 R(9,12) 1.113 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3986 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.3849 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.8893 estimate D2E/DX2 ! ! A4 A(6,1,19) 109.4159 estimate D2E/DX2 ! ! A5 A(6,1,20) 109.6186 estimate D2E/DX2 ! ! A6 A(19,1,20) 107.0309 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.2929 estimate D2E/DX2 ! ! A8 A(1,2,17) 109.6484 estimate D2E/DX2 ! ! A9 A(1,2,18) 109.5467 estimate D2E/DX2 ! ! A10 A(3,2,17) 109.6484 estimate D2E/DX2 ! ! A11 A(3,2,18) 109.5467 estimate D2E/DX2 ! ! A12 A(17,2,18) 107.062 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.3986 estimate D2E/DX2 ! ! A14 A(2,3,15) 109.8893 estimate D2E/DX2 ! ! A15 A(2,3,16) 109.3849 estimate D2E/DX2 ! ! A16 A(4,3,15) 109.6186 estimate D2E/DX2 ! ! A17 A(4,3,16) 109.4159 estimate D2E/DX2 ! ! A18 A(15,3,16) 107.0309 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.8912 estimate D2E/DX2 ! ! A20 A(3,4,13) 110.2695 estimate D2E/DX2 ! ! A21 A(3,4,14) 110.3683 estimate D2E/DX2 ! ! A22 A(5,4,13) 108.1846 estimate D2E/DX2 ! ! A23 A(5,4,14) 110.2294 estimate D2E/DX2 ! ! A24 A(13,4,14) 107.8491 estimate D2E/DX2 ! ! A25 A(4,5,6) 117.5185 estimate D2E/DX2 ! ! A26 A(4,5,9) 120.7375 estimate D2E/DX2 ! ! A27 A(6,5,9) 120.7375 estimate D2E/DX2 ! ! A28 A(1,6,5) 109.8912 estimate D2E/DX2 ! ! A29 A(1,6,7) 110.3683 estimate D2E/DX2 ! ! A30 A(1,6,8) 110.2695 estimate D2E/DX2 ! ! A31 A(5,6,7) 110.2294 estimate D2E/DX2 ! ! A32 A(5,6,8) 108.1846 estimate D2E/DX2 ! ! A33 A(7,6,8) 107.8491 estimate D2E/DX2 ! ! A34 A(5,9,10) 110.4089 estimate D2E/DX2 ! ! A35 A(5,9,11) 110.4089 estimate D2E/DX2 ! ! A36 A(5,9,12) 109.5108 estimate D2E/DX2 ! ! A37 A(10,9,11) 107.9306 estimate D2E/DX2 ! ! A38 A(10,9,12) 109.2751 estimate D2E/DX2 ! ! A39 A(11,9,12) 109.2751 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -59.6153 estimate D2E/DX2 ! ! D2 D(6,1,2,17) 61.8744 estimate D2E/DX2 ! ! D3 D(6,1,2,18) 179.0913 estimate D2E/DX2 ! ! D4 D(19,1,2,3) 61.474 estimate D2E/DX2 ! ! D5 D(19,1,2,17) -177.0363 estimate D2E/DX2 ! ! D6 D(19,1,2,18) -59.8194 estimate D2E/DX2 ! ! D7 D(20,1,2,3) 178.6987 estimate D2E/DX2 ! ! D8 D(20,1,2,17) -59.8116 estimate D2E/DX2 ! ! D9 D(20,1,2,18) 57.4053 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 51.8329 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 173.6073 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -67.3377 estimate D2E/DX2 ! ! D13 D(19,1,6,5) -69.2383 estimate D2E/DX2 ! ! D14 D(19,1,6,7) 52.5361 estimate D2E/DX2 ! ! D15 D(19,1,6,8) 171.5911 estimate D2E/DX2 ! ! D16 D(20,1,6,5) 173.6759 estimate D2E/DX2 ! ! D17 D(20,1,6,7) -64.5497 estimate D2E/DX2 ! ! D18 D(20,1,6,8) 54.5053 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 59.6153 estimate D2E/DX2 ! ! D20 D(1,2,3,15) -178.6987 estimate D2E/DX2 ! ! D21 D(1,2,3,16) -61.474 estimate D2E/DX2 ! ! D22 D(17,2,3,4) -61.8744 estimate D2E/DX2 ! ! D23 D(17,2,3,15) 59.8116 estimate D2E/DX2 ! ! D24 D(17,2,3,16) 177.0363 estimate D2E/DX2 ! ! D25 D(18,2,3,4) -179.0913 estimate D2E/DX2 ! ! D26 D(18,2,3,15) -57.4053 estimate D2E/DX2 ! ! D27 D(18,2,3,16) 59.8194 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -51.8329 estimate D2E/DX2 ! ! D29 D(2,3,4,13) 67.3377 estimate D2E/DX2 ! ! D30 D(2,3,4,14) -173.6073 estimate D2E/DX2 ! ! D31 D(15,3,4,5) -173.6759 estimate D2E/DX2 ! ! D32 D(15,3,4,13) -54.5053 estimate D2E/DX2 ! ! D33 D(15,3,4,14) 64.5497 estimate D2E/DX2 ! ! D34 D(16,3,4,5) 69.2383 estimate D2E/DX2 ! ! D35 D(16,3,4,13) -171.5911 estimate D2E/DX2 ! ! D36 D(16,3,4,14) -52.5361 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 47.9946 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -143.3983 estimate D2E/DX2 ! ! D39 D(13,4,5,6) -72.4455 estimate D2E/DX2 ! ! D40 D(13,4,5,9) 96.1616 estimate D2E/DX2 ! ! D41 D(14,4,5,6) 169.8518 estimate D2E/DX2 ! ! D42 D(14,4,5,9) -21.5411 estimate D2E/DX2 ! ! D43 D(4,5,6,1) -47.9946 estimate D2E/DX2 ! ! D44 D(4,5,6,7) -169.8518 estimate D2E/DX2 ! ! D45 D(4,5,6,8) 72.4455 estimate D2E/DX2 ! ! D46 D(9,5,6,1) 143.3983 estimate D2E/DX2 ! ! D47 D(9,5,6,7) 21.5411 estimate D2E/DX2 ! ! D48 D(9,5,6,8) -96.1616 estimate D2E/DX2 ! ! D49 D(4,5,9,10) 36.2453 estimate D2E/DX2 ! ! D50 D(4,5,9,11) 155.5151 estimate D2E/DX2 ! ! D51 D(4,5,9,12) -84.1198 estimate D2E/DX2 ! ! D52 D(6,5,9,10) -155.5151 estimate D2E/DX2 ! ! D53 D(6,5,9,11) -36.2453 estimate D2E/DX2 ! ! D54 D(6,5,9,12) 84.1198 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 120 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.536497 3 6 0 1.431610 0.000000 2.094453 4 6 0 2.215441 1.232106 1.624584 5 6 0 2.123044 1.359320 0.085344 6 6 0 0.722430 1.232106 -0.559698 7 1 0 0.813874 1.157999 -1.668296 8 1 0 0.146237 2.157161 -0.325469 9 6 0 3.329648 1.859631 -0.739400 10 1 0 4.281699 1.486433 -0.299929 11 1 0 3.265900 1.486433 -1.786048 12 1 0 3.339493 2.972614 -0.746129 13 1 0 1.787965 2.157161 2.076388 14 1 0 3.281569 1.157999 1.941954 15 1 0 1.404357 -0.023847 3.210539 16 1 0 1.959443 -0.925180 1.760452 17 1 0 -0.549018 0.896278 1.911764 18 1 0 -0.546641 -0.899300 1.910139 19 1 0 0.502875 -0.925180 -0.370513 20 1 0 -1.049795 -0.023847 -0.379897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536497 0.000000 3 C 2.536974 1.536497 0.000000 4 C 3.010903 2.536537 1.534031 0.000000 5 C 2.522370 2.908765 2.522370 1.547250 0.000000 6 C 1.534031 2.536537 3.010903 2.645783 1.547250 7 H 2.187822 3.503434 3.985077 3.579517 2.197661 8 H 2.186472 2.853357 3.487341 2.989990 2.170964 9 C 3.884778 4.441226 3.884778 2.687688 1.544800 10 H 4.542289 4.890286 4.008186 2.835112 2.196448 11 H 4.008186 4.890286 4.542289 3.577787 2.196448 12 H 4.532699 5.019863 4.532699 3.148515 2.184905 13 H 3.487341 2.853357 2.186472 1.114715 2.170964 14 H 3.985077 3.503434 2.187822 1.114829 2.197661 15 H 3.504333 2.185224 1.116674 2.179570 3.492350 16 H 2.791875 2.178423 1.116298 2.176666 2.837551 17 H 2.181645 1.116047 2.181645 2.799551 3.269577 18 H 2.180868 1.116765 2.180868 3.500503 3.944421 19 H 1.116298 2.178423 2.791875 3.401055 2.837551 20 H 1.116674 2.185224 3.504333 4.032013 3.492350 6 7 8 9 10 6 C 0.000000 7 H 1.114829 0.000000 8 H 1.114715 1.802012 0.000000 9 C 2.687688 2.772049 3.223968 0.000000 10 H 3.577787 3.742474 4.189580 1.113020 0.000000 11 H 2.835112 2.476726 3.509340 1.113020 1.800110 12 H 3.148515 3.243759 3.322469 1.113047 1.815374 13 H 2.989990 3.996228 2.909328 3.223968 3.509340 14 H 3.579517 4.373034 3.996228 2.772049 2.476726 15 H 4.032013 5.054549 4.340854 4.780822 4.783663 16 H 3.401055 4.172323 4.140001 3.985209 3.931148 17 H 2.799551 3.839636 2.660530 4.795912 5.345624 18 H 3.500503 4.346111 3.849672 5.445858 5.821425 19 H 2.176666 2.473984 3.103231 3.985209 4.483344 20 H 2.179570 2.555385 2.488021 4.780822 5.541857 11 12 13 14 15 11 H 0.000000 12 H 1.815374 0.000000 13 H 4.189580 3.322469 0.000000 14 H 3.742474 3.243759 1.802012 0.000000 15 H 5.541857 5.327171 2.488021 2.555385 0.000000 16 H 4.483344 4.835317 3.103231 2.473984 1.795348 17 H 5.345624 5.147435 2.660530 3.839636 2.519746 18 H 5.821425 6.095040 3.849672 4.346111 2.502768 19 H 3.931148 4.835317 4.140001 4.172323 3.801185 20 H 4.783663 5.327171 4.340854 5.054549 4.349034 16 17 18 19 20 16 H 0.000000 17 H 3.103704 0.000000 18 H 2.510683 1.795580 0.000000 19 H 2.581202 3.103704 2.510683 0.000000 20 H 3.801185 2.519746 2.502768 1.795348 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191753 -1.154890 1.268487 2 6 0 0.888584 -1.670825 -0.000000 3 6 0 0.191753 -1.154890 -1.268487 4 6 0 0.191753 0.378176 -1.322892 5 6 0 -0.369318 0.951883 0.000000 6 6 0 0.191753 0.378176 1.322892 7 1 0 -0.415788 0.735793 2.186517 8 1 0 1.230741 0.759921 1.454664 9 6 0 -1.246227 2.223668 0.000000 10 1 0 -1.900677 2.243867 -0.900055 11 1 0 -1.900677 2.243867 0.900055 12 1 0 -0.593528 3.125254 0.000000 13 1 0 1.230741 0.759921 -1.454664 14 1 0 -0.415788 0.735793 -2.186517 15 1 0 0.701812 -1.562211 -2.174517 16 1 0 -0.860470 -1.526990 -1.290601 17 1 0 1.956380 -1.346217 -0.000000 18 1 0 0.885604 -2.787586 -0.000000 19 1 0 -0.860470 -1.526990 1.290601 20 1 0 0.701812 -1.562211 2.174517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0007125 2.1938641 1.5689107 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 311.6261258301 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.97D-03 NBF= 79 52 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 79 52 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") 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") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=56140406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.280960011 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0123 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.51361 -10.39910 -10.39819 -10.39818 -10.35972 Alpha occ. eigenvalues -- -10.35971 -10.34327 -1.03758 -0.95222 -0.93695 Alpha occ. eigenvalues -- -0.87719 -0.79590 -0.76444 -0.71742 -0.66029 Alpha occ. eigenvalues -- -0.64371 -0.63137 -0.60946 -0.60270 -0.58694 Alpha occ. eigenvalues -- -0.57585 -0.56438 -0.55058 -0.52462 -0.49353 Alpha occ. eigenvalues -- -0.48631 -0.48287 Alpha virt. eigenvalues -- -0.32336 -0.08901 -0.06031 -0.05394 -0.04926 Alpha virt. eigenvalues -- -0.03121 -0.02860 -0.01812 -0.00960 -0.00569 Alpha virt. eigenvalues -- 0.00364 0.00967 0.01268 0.02638 0.03232 Alpha virt. eigenvalues -- 0.07019 0.07040 0.08602 0.08871 0.10227 Alpha virt. eigenvalues -- 0.11441 0.30692 0.31901 0.33466 0.34654 Alpha virt. eigenvalues -- 0.36002 0.36795 0.40383 0.41137 0.44507 Alpha virt. eigenvalues -- 0.45257 0.48214 0.49471 0.52164 0.53350 Alpha virt. eigenvalues -- 0.53381 0.56256 0.59153 0.62248 0.63880 Alpha virt. eigenvalues -- 0.65468 0.66995 0.67252 0.70237 0.71122 Alpha virt. eigenvalues -- 0.72511 0.72577 0.73783 0.74675 0.77004 Alpha virt. eigenvalues -- 0.77651 0.78705 0.79510 0.88528 0.91872 Alpha virt. eigenvalues -- 0.99621 1.01569 1.12940 1.15029 1.18844 Alpha virt. eigenvalues -- 1.18886 1.31447 1.36466 1.41060 1.48165 Alpha virt. eigenvalues -- 1.51933 1.53418 1.60133 1.60861 1.61806 Alpha virt. eigenvalues -- 1.68790 1.69627 1.73289 1.77412 1.80737 Alpha virt. eigenvalues -- 1.82203 1.83000 1.86418 1.90253 1.94692 Alpha virt. eigenvalues -- 1.94888 2.04095 2.04575 2.06973 2.07712 Alpha virt. eigenvalues -- 2.17114 2.17557 2.18029 2.20763 2.21561 Alpha virt. eigenvalues -- 2.31434 2.38921 2.42135 2.50122 2.50677 Alpha virt. eigenvalues -- 2.54880 2.59569 3.82394 3.99249 4.05880 Alpha virt. eigenvalues -- 4.10180 4.27541 4.36040 4.36507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057288 0.364130 -0.045579 -0.013961 -0.026987 0.320317 2 C 0.364130 5.039401 0.364130 -0.046165 -0.017426 -0.046165 3 C -0.045579 0.364130 5.057288 0.320317 -0.026987 -0.013961 4 C -0.013961 -0.046165 0.320317 5.170499 0.353914 -0.048799 5 C -0.026987 -0.017426 -0.026987 0.353914 4.915704 0.353914 6 C 0.320317 -0.046165 -0.013961 -0.048799 0.353914 5.170499 7 H -0.030296 0.003941 -0.000167 0.003110 -0.033524 0.370025 8 H -0.025465 -0.002818 0.000001 -0.001140 -0.024420 0.354121 9 C 0.002435 0.000161 0.002435 -0.046862 0.359884 -0.046862 10 H -0.000147 0.000015 -0.000034 -0.003394 -0.024434 0.002991 11 H -0.000034 0.000015 -0.000147 0.002991 -0.024434 -0.003394 12 H 0.000040 -0.000010 0.000040 -0.000086 -0.015283 -0.000086 13 H 0.000001 -0.002818 -0.025465 0.354121 -0.024420 -0.001140 14 H -0.000167 0.003941 -0.030296 0.370025 -0.033524 0.003110 15 H 0.004133 -0.027502 0.376560 -0.029139 0.003875 0.000114 16 H -0.004237 -0.037906 0.380475 -0.039097 -0.007077 0.000048 17 H -0.042790 0.378459 -0.042790 -0.002641 -0.002399 -0.002641 18 H -0.027620 0.373110 -0.027620 0.004193 0.000481 0.004193 19 H 0.380475 -0.037906 -0.004237 0.000048 -0.007077 -0.039097 20 H 0.376560 -0.027502 0.004133 0.000114 0.003875 -0.029139 7 8 9 10 11 12 1 C -0.030296 -0.025465 0.002435 -0.000147 -0.000034 0.000040 2 C 0.003941 -0.002818 0.000161 0.000015 0.000015 -0.000010 3 C -0.000167 0.000001 0.002435 -0.000034 -0.000147 0.000040 4 C 0.003110 -0.001140 -0.046862 -0.003394 0.002991 -0.000086 5 C -0.033524 -0.024420 0.359884 -0.024434 -0.024434 -0.015283 6 C 0.370025 0.354121 -0.046862 0.002991 -0.003394 -0.000086 7 H 0.497004 -0.021792 -0.004174 0.000041 0.003849 0.000164 8 H -0.021792 0.470220 0.001430 -0.000044 0.000193 -0.000590 9 C -0.004174 0.001430 5.190325 0.361182 0.361182 0.351316 10 H 0.000041 -0.000044 0.361182 0.462376 -0.024425 -0.014809 11 H 0.003849 0.000193 0.361182 -0.024425 0.462376 -0.014809 12 H 0.000164 -0.000590 0.351316 -0.014809 -0.014809 0.424164 13 H -0.000041 -0.000150 0.001430 0.000193 -0.000044 -0.000590 14 H -0.000076 -0.000041 -0.004174 0.003849 0.000041 0.000164 15 H 0.000010 -0.000033 -0.000079 -0.000003 0.000002 -0.000000 16 H -0.000015 0.000063 0.000014 0.000045 -0.000001 -0.000005 17 H 0.000026 0.003819 -0.000049 0.000000 0.000000 -0.000001 18 H -0.000123 0.000055 0.000004 -0.000000 -0.000000 0.000000 19 H -0.002996 0.004172 0.000014 -0.000001 0.000045 -0.000005 20 H -0.001466 -0.005590 -0.000079 0.000002 -0.000003 -0.000000 13 14 15 16 17 18 1 C 0.000001 -0.000167 0.004133 -0.004237 -0.042790 -0.027620 2 C -0.002818 0.003941 -0.027502 -0.037906 0.378459 0.373110 3 C -0.025465 -0.030296 0.376560 0.380475 -0.042790 -0.027620 4 C 0.354121 0.370025 -0.029139 -0.039097 -0.002641 0.004193 5 C -0.024420 -0.033524 0.003875 -0.007077 -0.002399 0.000481 6 C -0.001140 0.003110 0.000114 0.000048 -0.002641 0.004193 7 H -0.000041 -0.000076 0.000010 -0.000015 0.000026 -0.000123 8 H -0.000150 -0.000041 -0.000033 0.000063 0.003819 0.000055 9 C 0.001430 -0.004174 -0.000079 0.000014 -0.000049 0.000004 10 H 0.000193 0.003849 -0.000003 0.000045 0.000000 -0.000000 11 H -0.000044 0.000041 0.000002 -0.000001 0.000000 -0.000000 12 H -0.000590 0.000164 -0.000000 -0.000005 -0.000001 0.000000 13 H 0.470220 -0.021792 -0.005590 0.004172 0.003819 0.000055 14 H -0.021792 0.497004 -0.001466 -0.002996 0.000026 -0.000123 15 H -0.005590 -0.001466 0.505587 -0.026375 -0.003005 -0.002359 16 H 0.004172 -0.002996 -0.026375 0.545265 0.004788 -0.002806 17 H 0.003819 0.000026 -0.003005 0.004788 0.566232 -0.025763 18 H 0.000055 -0.000123 -0.002359 -0.002806 -0.025763 0.511103 19 H 0.000063 -0.000015 -0.000042 0.004894 0.004788 -0.002806 20 H -0.000033 0.000010 -0.000118 -0.000042 -0.003005 -0.002359 19 20 1 C 0.380475 0.376560 2 C -0.037906 -0.027502 3 C -0.004237 0.004133 4 C 0.000048 0.000114 5 C -0.007077 0.003875 6 C -0.039097 -0.029139 7 H -0.002996 -0.001466 8 H 0.004172 -0.005590 9 C 0.000014 -0.000079 10 H -0.000001 0.000002 11 H 0.000045 -0.000003 12 H -0.000005 -0.000000 13 H 0.000063 -0.000033 14 H -0.000015 0.000010 15 H -0.000042 -0.000118 16 H 0.004894 -0.000042 17 H 0.004788 -0.003005 18 H -0.002806 -0.002359 19 H 0.545265 -0.026375 20 H -0.026375 0.505587 Mulliken charges: 1 1 C -0.288097 2 C -0.281086 3 C -0.288097 4 C -0.348047 5 C 0.276347 6 C -0.348047 7 H 0.216499 8 H 0.248008 9 C -0.529534 10 H 0.236597 11 H 0.236597 12 H 0.270383 13 H 0.248008 14 H 0.216499 15 H 0.205432 16 H 0.180795 17 H 0.163130 18 H 0.198387 19 H 0.180795 20 H 0.205432 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098129 2 C 0.080432 3 C 0.098129 4 C 0.116461 5 C 0.276347 6 C 0.116461 9 C 0.214042 Electronic spatial extent (au): = 836.4637 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6825 Y= 3.0082 Z= 0.0000 Tot= 3.0846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2318 YY= -29.3041 ZZ= -35.0846 XY= -4.2839 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3583 YY= 4.5694 ZZ= -1.2111 XY= -4.2839 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9119 YYY= 18.2468 ZZZ= 0.0000 XYY= -6.7029 XXY= 7.2412 XXZ= 0.0000 XZZ= 1.2528 YZZ= 0.5255 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.2695 YYYY= -459.0760 ZZZZ= -324.6368 XXXY= 91.6072 XXXZ= -0.0000 YYYX= 74.8372 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -106.8052 XXZZ= -81.1869 YYZZ= -141.4567 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 26.5252 N-N= 3.116261258301D+02 E-N=-1.245560827995D+03 KE= 2.709513612359D+02 Symmetry A' KE= 1.878392336966D+02 Symmetry A" KE= 8.311212753930D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015858761 -0.017792189 0.005595486 2 6 -0.008233156 -0.002354041 0.005627565 3 6 -0.010972393 -0.017792189 0.012744267 4 6 0.021020246 -0.004028865 -0.029993652 5 6 -0.007928810 0.044590039 0.005419537 6 6 0.035579370 -0.004028865 -0.008693578 7 1 0.000475645 0.005676587 0.012309939 8 1 0.007169842 -0.004518501 0.002299957 9 6 -0.013295039 -0.036431528 0.009087486 10 1 -0.009124674 0.008819253 -0.001570788 11 1 -0.001849930 0.008819253 0.009072199 12 1 -0.003398993 -0.006777911 0.002323295 13 1 0.000460668 -0.004518501 -0.007515598 14 1 -0.011296896 0.005676587 -0.004913349 15 1 0.003633914 0.001497310 -0.013679132 16 1 -0.004436524 0.010127867 0.005089507 17 1 0.004020658 -0.009453431 -0.002748218 18 1 0.006323021 0.010863946 -0.004321940 19 1 -0.006353137 0.010127867 0.002285492 20 1 0.014064948 0.001497310 0.001581524 ------------------------------------------------------------------- Cartesian Forces: Max 0.044590039 RMS 0.012642237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039989975 RMS 0.007715375 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00269 0.00482 0.00515 0.00628 Eigenvalues --- 0.02153 0.02434 0.03992 0.04161 0.04320 Eigenvalues --- 0.04820 0.04928 0.05504 0.05852 0.06019 Eigenvalues --- 0.06773 0.07090 0.07129 0.08059 0.08084 Eigenvalues --- 0.08085 0.08223 0.08863 0.08872 0.09399 Eigenvalues --- 0.12050 0.12300 0.16000 0.16000 0.16000 Eigenvalues --- 0.16297 0.16510 0.22509 0.24324 0.27043 Eigenvalues --- 0.27230 0.27851 0.28098 0.28427 0.28535 Eigenvalues --- 0.29054 0.31894 0.31904 0.31904 0.31942 Eigenvalues --- 0.31942 0.31968 0.32094 0.32094 0.32106 Eigenvalues --- 0.32106 0.32280 0.32282 0.32282 RFO step: Lambda=-2.65393330D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04728122 RMS(Int)= 0.00133620 Iteration 2 RMS(Cart)= 0.00182896 RMS(Int)= 0.00057038 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00057038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057038 ClnCor: largest displacement from symmetrization is 3.04D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90356 -0.00409 0.00000 -0.01194 -0.01204 2.89151 R2 2.89890 0.01172 0.00000 0.03700 0.03699 2.93589 R3 2.10950 -0.01201 0.00000 -0.03473 -0.03473 2.07477 R4 2.11021 -0.01379 0.00000 -0.03991 -0.03991 2.07030 R5 2.90356 -0.00409 0.00000 -0.01194 -0.01204 2.89151 R6 2.10902 -0.01049 0.00000 -0.03031 -0.03031 2.07871 R7 2.11038 -0.01329 0.00000 -0.03847 -0.03847 2.07191 R8 2.89890 0.01172 0.00000 0.03700 0.03699 2.93589 R9 2.11021 -0.01379 0.00000 -0.03991 -0.03991 2.07030 R10 2.10950 -0.01201 0.00000 -0.03473 -0.03473 2.07477 R11 2.92388 -0.03455 0.00000 -0.11425 -0.11414 2.80974 R12 2.10651 -0.00697 0.00000 -0.02006 -0.02006 2.08645 R13 2.10672 -0.01258 0.00000 -0.03620 -0.03620 2.07052 R14 2.92388 -0.03455 0.00000 -0.11425 -0.11414 2.80974 R15 2.91925 -0.03999 0.00000 -0.13004 -0.13004 2.78921 R16 2.10672 -0.01258 0.00000 -0.03620 -0.03620 2.07052 R17 2.10651 -0.00697 0.00000 -0.02006 -0.02006 2.08645 R18 2.10330 -0.01138 0.00000 -0.03258 -0.03258 2.07072 R19 2.10330 -0.01138 0.00000 -0.03258 -0.03258 2.07072 R20 2.10335 -0.00682 0.00000 -0.01953 -0.01953 2.08383 A1 1.94427 -0.00427 0.00000 -0.00298 -0.00334 1.94094 A2 1.90913 0.00252 0.00000 0.00932 0.00954 1.91866 A3 1.91793 0.00310 0.00000 0.02158 0.02153 1.93946 A4 1.90967 0.00010 0.00000 -0.00716 -0.00715 1.90251 A5 1.91321 -0.00007 0.00000 -0.01402 -0.01381 1.89940 A6 1.86804 -0.00124 0.00000 -0.00695 -0.00726 1.86078 A7 1.94243 -0.00580 0.00000 -0.02075 -0.02061 1.92182 A8 1.91373 0.00111 0.00000 0.00252 0.00233 1.91606 A9 1.91195 0.00261 0.00000 0.01089 0.01100 1.92296 A10 1.91373 0.00111 0.00000 0.00252 0.00233 1.91606 A11 1.91195 0.00261 0.00000 0.01089 0.01100 1.92296 A12 1.86859 -0.00145 0.00000 -0.00538 -0.00540 1.86319 A13 1.94427 -0.00427 0.00000 -0.00298 -0.00334 1.94094 A14 1.91793 0.00310 0.00000 0.02158 0.02153 1.93946 A15 1.90913 0.00252 0.00000 0.00932 0.00954 1.91866 A16 1.91321 -0.00007 0.00000 -0.01402 -0.01381 1.89940 A17 1.90967 0.00010 0.00000 -0.00716 -0.00715 1.90251 A18 1.86804 -0.00124 0.00000 -0.00695 -0.00726 1.86078 A19 1.91796 0.00670 0.00000 0.03990 0.03920 1.95716 A20 1.92457 -0.00146 0.00000 -0.01115 -0.01050 1.91406 A21 1.92629 0.00281 0.00000 0.03576 0.03534 1.96163 A22 1.88818 -0.00555 0.00000 -0.05663 -0.05638 1.83180 A23 1.92387 -0.00342 0.00000 -0.00721 -0.00905 1.91482 A24 1.88232 0.00059 0.00000 -0.00356 -0.00406 1.87826 A25 2.05108 0.00466 0.00000 0.02359 0.02186 2.07295 A26 2.10727 -0.00196 0.00000 -0.00106 -0.00349 2.10378 A27 2.10727 -0.00196 0.00000 -0.00106 -0.00349 2.10378 A28 1.91796 0.00670 0.00000 0.03990 0.03920 1.95716 A29 1.92629 0.00281 0.00000 0.03576 0.03534 1.96163 A30 1.92457 -0.00146 0.00000 -0.01115 -0.01050 1.91406 A31 1.92387 -0.00342 0.00000 -0.00721 -0.00905 1.91482 A32 1.88818 -0.00555 0.00000 -0.05663 -0.05638 1.83180 A33 1.88232 0.00059 0.00000 -0.00356 -0.00406 1.87826 A34 1.92700 0.00293 0.00000 0.02237 0.02148 1.94848 A35 1.92700 0.00293 0.00000 0.02237 0.02148 1.94848 A36 1.91132 -0.00880 0.00000 -0.06046 -0.06065 1.85068 A37 1.88374 0.00365 0.00000 0.04539 0.04398 1.92772 A38 1.90721 -0.00028 0.00000 -0.01439 -0.01458 1.89263 A39 1.90721 -0.00028 0.00000 -0.01439 -0.01458 1.89263 D1 -1.04048 0.00190 0.00000 0.02194 0.02212 -1.01836 D2 1.07991 0.00024 0.00000 0.01317 0.01322 1.09313 D3 3.12573 0.00065 0.00000 0.01448 0.01452 3.14025 D4 1.07292 0.00095 0.00000 0.01727 0.01735 1.09028 D5 -3.08987 -0.00071 0.00000 0.00850 0.00845 -3.08142 D6 -1.04404 -0.00030 0.00000 0.00981 0.00975 -1.03430 D7 3.11888 0.00272 0.00000 0.02689 0.02712 -3.13718 D8 -1.04391 0.00106 0.00000 0.01812 0.01822 -1.02569 D9 1.00191 0.00147 0.00000 0.01943 0.01952 1.02143 D10 0.90466 -0.00167 0.00000 -0.03502 -0.03518 0.86948 D11 3.03002 0.00032 0.00000 0.00577 0.00637 3.03639 D12 -1.17526 0.00189 0.00000 0.01682 0.01696 -1.15831 D13 -1.20844 -0.00213 0.00000 -0.03998 -0.04019 -1.24863 D14 0.91693 -0.00014 0.00000 0.00081 0.00136 0.91829 D15 2.99483 0.00144 0.00000 0.01186 0.01194 3.00677 D16 3.03122 -0.00064 0.00000 -0.01932 -0.01967 3.01154 D17 -1.12661 0.00135 0.00000 0.02146 0.02188 -1.10473 D18 0.95130 0.00292 0.00000 0.03252 0.03246 0.98376 D19 1.04048 -0.00190 0.00000 -0.02194 -0.02212 1.01836 D20 -3.11888 -0.00272 0.00000 -0.02689 -0.02712 3.13718 D21 -1.07292 -0.00095 0.00000 -0.01727 -0.01735 -1.09028 D22 -1.07991 -0.00024 0.00000 -0.01317 -0.01322 -1.09313 D23 1.04391 -0.00106 0.00000 -0.01812 -0.01822 1.02569 D24 3.08987 0.00071 0.00000 -0.00850 -0.00845 3.08142 D25 -3.12573 -0.00065 0.00000 -0.01448 -0.01452 -3.14025 D26 -1.00191 -0.00147 0.00000 -0.01943 -0.01952 -1.02143 D27 1.04404 0.00030 0.00000 -0.00981 -0.00975 1.03430 D28 -0.90466 0.00167 0.00000 0.03502 0.03518 -0.86948 D29 1.17526 -0.00189 0.00000 -0.01682 -0.01696 1.15831 D30 -3.03002 -0.00032 0.00000 -0.00577 -0.00637 -3.03639 D31 -3.03122 0.00064 0.00000 0.01932 0.01967 -3.01154 D32 -0.95130 -0.00292 0.00000 -0.03252 -0.03246 -0.98376 D33 1.12661 -0.00135 0.00000 -0.02146 -0.02188 1.10473 D34 1.20844 0.00213 0.00000 0.03998 0.04019 1.24863 D35 -2.99483 -0.00144 0.00000 -0.01186 -0.01194 -3.00677 D36 -0.91693 0.00014 0.00000 -0.00081 -0.00136 -0.91829 D37 0.83766 -0.00423 0.00000 -0.07314 -0.07366 0.76400 D38 -2.50277 -0.00031 0.00000 0.04683 0.04701 -2.45576 D39 -1.26441 -0.00302 0.00000 -0.04855 -0.04846 -1.31287 D40 1.67834 0.00089 0.00000 0.07142 0.07222 1.75055 D41 2.96447 0.00146 0.00000 -0.00685 -0.00772 2.95676 D42 -0.37596 0.00537 0.00000 0.11313 0.11295 -0.26301 D43 -0.83766 0.00423 0.00000 0.07314 0.07366 -0.76400 D44 -2.96447 -0.00146 0.00000 0.00685 0.00772 -2.95676 D45 1.26441 0.00302 0.00000 0.04855 0.04846 1.31287 D46 2.50277 0.00031 0.00000 -0.04683 -0.04701 2.45576 D47 0.37596 -0.00537 0.00000 -0.11313 -0.11295 0.26301 D48 -1.67834 -0.00089 0.00000 -0.07142 -0.07222 -1.75055 D49 0.63260 -0.00653 0.00000 -0.10570 -0.10569 0.52691 D50 2.71425 0.00173 0.00000 -0.02094 -0.02001 2.69424 D51 -1.46817 -0.00240 0.00000 -0.06332 -0.06285 -1.53102 D52 -2.71425 -0.00173 0.00000 0.02094 0.02001 -2.69424 D53 -0.63260 0.00653 0.00000 0.10570 0.10569 -0.52691 D54 1.46817 0.00240 0.00000 0.06332 0.06285 1.53102 Item Value Threshold Converged? Maximum Force 0.039990 0.000450 NO RMS Force 0.007715 0.000300 NO Maximum Displacement 0.160142 0.001800 NO RMS Displacement 0.048728 0.001200 NO Predicted change in Energy=-1.576994D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012046 -0.006257 0.008999 2 6 0 -0.003721 -0.007519 1.539040 3 6 0 1.427600 -0.006257 2.079961 4 6 0 2.220548 1.228045 1.568660 5 6 0 2.108155 1.395237 0.095521 6 6 0 0.776391 1.228045 -0.544149 7 1 0 0.891174 1.194269 -1.633268 8 1 0 0.222822 2.150265 -0.294931 9 6 0 3.275821 1.817230 -0.702608 10 1 0 4.215943 1.475889 -0.254963 11 1 0 3.200126 1.475889 -1.741110 12 1 0 3.266652 2.919889 -0.696340 13 1 0 1.787323 2.150265 1.993941 14 1 0 3.277002 1.194269 1.857211 15 1 0 1.435638 -0.002628 3.175479 16 1 0 1.947456 -0.920656 1.765232 17 1 0 -0.541376 0.878983 1.906541 18 1 0 -0.547769 -0.883783 1.910910 19 1 0 0.494069 -0.920656 -0.361081 20 1 0 -1.005769 -0.002628 -0.396312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530123 0.000000 3 C 2.508521 1.530123 0.000000 4 C 2.972125 2.544576 1.553608 0.000000 5 C 2.522963 2.917446 2.522963 1.486851 0.000000 6 C 1.553608 2.544576 2.972125 2.559209 1.486851 7 H 2.216116 3.508372 3.939174 3.467091 2.123710 8 H 2.188009 2.840916 3.426688 2.883465 2.068091 9 C 3.805748 4.371509 3.805748 2.572819 1.475985 10 H 4.465332 4.819182 3.927275 2.714522 2.138251 11 H 3.927275 4.819182 4.465332 3.460574 2.138251 12 H 4.433091 4.925645 4.433091 3.014448 2.072130 13 H 3.426688 2.840916 2.188009 1.104100 2.068091 14 H 3.939174 3.508372 2.216116 1.095672 2.123710 15 H 3.471775 2.179383 1.095553 2.170831 3.448543 16 H 2.768807 2.166120 1.097921 2.174888 2.859566 17 H 2.165777 1.100007 2.165777 2.804324 3.250589 18 H 2.168113 1.096410 2.168113 3.498647 3.942525 19 H 1.097921 2.166120 2.768807 3.364750 2.859566 20 H 1.095553 2.179383 3.471775 3.973008 3.448543 6 7 8 9 10 6 C 0.000000 7 H 1.095672 0.000000 8 H 1.104100 1.775322 0.000000 9 C 2.572819 2.634530 3.098050 0.000000 10 H 3.460574 3.610142 4.049864 1.095778 0.000000 11 H 2.714522 2.328561 3.377951 1.095778 1.800144 12 H 3.014448 3.081963 3.165178 1.102714 1.783565 13 H 2.883465 3.856638 2.772472 3.098050 3.377951 14 H 3.467091 4.227957 3.856638 2.634530 2.328561 15 H 3.973008 4.985284 4.260237 4.662372 4.656613 16 H 3.364750 4.139860 4.080341 3.918011 3.869192 17 H 2.804324 3.831691 2.654550 4.717940 5.259324 18 H 3.498647 4.353167 3.829490 5.361510 5.740385 19 H 2.174888 2.499812 3.083586 3.918011 4.427983 20 H 2.170831 2.561448 2.480859 4.662372 5.428837 11 12 13 14 15 11 H 0.000000 12 H 1.783565 0.000000 13 H 4.049864 3.165178 0.000000 14 H 3.610142 3.081963 1.775322 0.000000 15 H 5.428837 5.185046 2.480859 2.561448 0.000000 16 H 4.427983 4.748621 3.083586 2.499812 1.758843 17 H 5.259324 5.043944 2.654550 3.831691 2.509189 18 H 5.740385 5.984604 3.829490 4.353167 2.511866 19 H 3.869192 4.748621 4.080341 4.139860 3.773139 20 H 4.656613 5.185046 4.260237 4.985284 4.326448 16 17 18 19 20 16 H 0.000000 17 H 3.074566 0.000000 18 H 2.499746 1.762783 0.000000 19 H 2.575565 3.074566 2.499746 0.000000 20 H 3.773139 2.509189 2.511866 1.758843 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168014 -1.156820 1.254260 2 6 0 0.863631 -1.689947 0.000000 3 6 0 0.168014 -1.156820 -1.254260 4 6 0 0.168014 0.396581 -1.279604 5 6 0 -0.317272 0.977816 0.000000 6 6 0 0.168014 0.396581 1.279604 7 1 0 -0.416128 0.800431 2.113978 8 1 0 1.202824 0.766493 1.386236 9 6 0 -1.184888 2.171873 0.000000 10 1 0 -1.808126 2.218518 -0.900072 11 1 0 -1.808126 2.218518 0.900072 12 1 0 -0.506575 3.041281 0.000000 13 1 0 1.202824 0.766493 -1.386236 14 1 0 -0.416128 0.800431 -2.113978 15 1 0 0.656153 -1.525253 -2.163224 16 1 0 -0.869307 -1.514972 -1.287783 17 1 0 1.919351 -1.380964 0.000000 18 1 0 0.855225 -2.786325 0.000000 19 1 0 -0.869307 -1.514972 1.287783 20 1 0 0.656153 -1.525253 2.163224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1731770 2.2527917 1.6202318 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.4729432734 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.44D-03 NBF= 79 52 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 79 52 Initial guess from the checkpoint file: "/scratch/webmo-13362/509365/Gau-4225.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999970 0.000000 -0.000000 0.007706 Ang= 0.88 deg. 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") 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') ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=56140406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.296672143 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006682513 -0.003823133 0.003338572 2 6 0.001056097 0.002507217 -0.000721868 3 6 -0.005537325 -0.003823133 0.005013988 4 6 0.008349171 -0.003290602 -0.012144871 5 6 -0.005757469 0.008278498 0.003935371 6 6 0.014347697 -0.003290602 -0.003368997 7 1 -0.002828141 0.001748444 0.000904402 8 1 -0.002333599 -0.000008239 0.001257905 9 6 -0.002821352 -0.016125750 0.001928463 10 1 0.000310148 0.004346477 0.000018733 11 1 0.000095172 0.004346477 -0.000295779 12 1 0.001152163 0.002411103 -0.000787532 13 1 -0.002019448 -0.000008239 0.001717509 14 1 -0.001869662 0.001748444 0.002306661 15 1 0.001640536 0.001778098 -0.001137024 16 1 0.000638951 0.001469705 0.000360637 17 1 -0.000474811 -0.001540473 0.000324545 18 1 0.001183232 0.000027906 -0.000808768 19 1 -0.000103993 0.001469705 -0.000726294 20 1 0.001655143 0.001778098 -0.001115654 ------------------------------------------------------------------- Cartesian Forces: Max 0.016125750 RMS 0.004285060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004665107 RMS 0.001405480 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.57D-02 DEPred=-1.58D-02 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 5.0454D-01 1.2914D+00 Trust test= 9.96D-01 RLast= 4.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00259 0.00462 0.00507 0.00600 Eigenvalues --- 0.02076 0.02438 0.03810 0.03958 0.04203 Eigenvalues --- 0.04796 0.04924 0.05501 0.05756 0.06005 Eigenvalues --- 0.06526 0.06773 0.07552 0.07883 0.07968 Eigenvalues --- 0.08078 0.08396 0.09245 0.09645 0.09747 Eigenvalues --- 0.12000 0.12443 0.15899 0.16000 0.16143 Eigenvalues --- 0.16529 0.16874 0.22456 0.24893 0.25826 Eigenvalues --- 0.27124 0.27794 0.28101 0.28395 0.28455 Eigenvalues --- 0.29002 0.31626 0.31897 0.31904 0.31926 Eigenvalues --- 0.31942 0.31963 0.32055 0.32094 0.32106 Eigenvalues --- 0.32186 0.32247 0.32282 0.33015 RFO step: Lambda=-2.33312299D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.15049. Iteration 1 RMS(Cart)= 0.03438052 RMS(Int)= 0.00074698 Iteration 2 RMS(Cart)= 0.00076685 RMS(Int)= 0.00030906 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00030906 ClnCor: largest displacement from symmetrization is 2.54D-10 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89151 -0.00008 -0.00181 0.00505 0.00309 2.89460 R2 2.93589 0.00248 0.00557 0.00522 0.01078 2.94668 R3 2.07477 -0.00102 -0.00523 0.00058 -0.00465 2.07012 R4 2.07030 -0.00112 -0.00601 0.00087 -0.00514 2.06516 R5 2.89151 -0.00008 -0.00181 0.00505 0.00309 2.89460 R6 2.07871 -0.00090 -0.00456 0.00048 -0.00408 2.07463 R7 2.07191 -0.00088 -0.00579 0.00153 -0.00425 2.06766 R8 2.93589 0.00248 0.00557 0.00522 0.01078 2.94668 R9 2.07030 -0.00112 -0.00601 0.00087 -0.00514 2.06516 R10 2.07477 -0.00102 -0.00523 0.00058 -0.00465 2.07012 R11 2.80974 -0.00467 -0.01718 -0.00899 -0.02600 2.78374 R12 2.08645 0.00145 -0.00302 0.00758 0.00456 2.09100 R13 2.07052 -0.00125 -0.00545 -0.00002 -0.00547 2.06505 R14 2.80974 -0.00467 -0.01718 -0.00899 -0.02600 2.78374 R15 2.78921 -0.00290 -0.01957 0.00445 -0.01512 2.77409 R16 2.07052 -0.00125 -0.00545 -0.00002 -0.00547 2.06505 R17 2.08645 0.00145 -0.00302 0.00758 0.00456 2.09100 R18 2.07072 -0.00108 -0.00490 0.00015 -0.00475 2.06597 R19 2.07072 -0.00108 -0.00490 0.00015 -0.00475 2.06597 R20 2.08383 0.00240 -0.00294 0.01083 0.00789 2.09172 A1 1.94094 -0.00128 -0.00050 0.00237 0.00168 1.94261 A2 1.91866 0.00116 0.00143 0.00952 0.01098 1.92964 A3 1.93946 0.00158 0.00324 0.01093 0.01420 1.95366 A4 1.90251 -0.00070 -0.00108 -0.01255 -0.01361 1.88891 A5 1.89940 -0.00071 -0.00208 -0.01580 -0.01780 1.88160 A6 1.86078 -0.00006 -0.00109 0.00497 0.00348 1.86426 A7 1.92182 0.00038 -0.00310 0.02067 0.01713 1.93895 A8 1.91606 -0.00012 0.00035 0.00159 0.00192 1.91798 A9 1.92296 -0.00007 0.00166 -0.01045 -0.00860 1.91436 A10 1.91606 -0.00012 0.00035 0.00159 0.00192 1.91798 A11 1.92296 -0.00007 0.00166 -0.01045 -0.00860 1.91436 A12 1.86319 -0.00001 -0.00081 -0.00377 -0.00466 1.85853 A13 1.94094 -0.00128 -0.00050 0.00237 0.00168 1.94261 A14 1.93946 0.00158 0.00324 0.01093 0.01420 1.95366 A15 1.91866 0.00116 0.00143 0.00952 0.01098 1.92964 A16 1.89940 -0.00071 -0.00208 -0.01580 -0.01780 1.88160 A17 1.90251 -0.00070 -0.00108 -0.01255 -0.01361 1.88891 A18 1.86078 -0.00006 -0.00109 0.00497 0.00348 1.86426 A19 1.95716 0.00148 0.00590 0.00597 0.01147 1.96863 A20 1.91406 -0.00247 -0.00158 -0.03544 -0.03696 1.87710 A21 1.96163 -0.00024 0.00532 0.00287 0.00735 1.96898 A22 1.83180 0.00010 -0.00848 0.00405 -0.00438 1.82742 A23 1.91482 0.00113 -0.00136 0.03287 0.03079 1.94561 A24 1.87826 -0.00006 -0.00061 -0.01159 -0.01234 1.86592 A25 2.07295 0.00080 0.00329 -0.00446 -0.00136 2.07159 A26 2.10378 -0.00037 -0.00052 0.00252 0.00144 2.10522 A27 2.10378 -0.00037 -0.00052 0.00252 0.00144 2.10522 A28 1.95716 0.00148 0.00590 0.00597 0.01147 1.96863 A29 1.96163 -0.00024 0.00532 0.00287 0.00735 1.96898 A30 1.91406 -0.00247 -0.00158 -0.03544 -0.03696 1.87710 A31 1.91482 0.00113 -0.00136 0.03287 0.03079 1.94561 A32 1.83180 0.00010 -0.00848 0.00405 -0.00438 1.82742 A33 1.87826 -0.00006 -0.00061 -0.01159 -0.01234 1.86592 A34 1.94848 0.00288 0.00323 0.02364 0.02592 1.97439 A35 1.94848 0.00288 0.00323 0.02364 0.02592 1.97439 A36 1.85068 -0.00013 -0.00913 -0.00436 -0.01338 1.83729 A37 1.92772 0.00013 0.00662 0.01580 0.02083 1.94855 A38 1.89263 -0.00308 -0.00219 -0.03170 -0.03379 1.85884 A39 1.89263 -0.00308 -0.00219 -0.03170 -0.03379 1.85884 D1 -1.01836 0.00060 0.00333 0.04256 0.04593 -0.97244 D2 1.09313 0.00062 0.00199 0.05877 0.06077 1.15389 D3 3.14025 0.00049 0.00218 0.04891 0.05116 -3.09177 D4 1.09028 -0.00034 0.00261 0.03471 0.03725 1.12753 D5 -3.08142 -0.00032 0.00127 0.05092 0.05210 -3.02932 D6 -1.03430 -0.00045 0.00147 0.04106 0.04249 -0.99180 D7 -3.13718 0.00129 0.00408 0.05352 0.05769 -3.07949 D8 -1.02569 0.00131 0.00274 0.06973 0.07253 -0.95316 D9 1.02143 0.00118 0.00294 0.05987 0.06293 1.08436 D10 0.86948 -0.00114 -0.00529 -0.01310 -0.01850 0.85097 D11 3.03639 0.00131 0.00096 0.03740 0.03840 3.07480 D12 -1.15831 -0.00059 0.00255 0.00063 0.00321 -1.15510 D13 -1.24863 -0.00131 -0.00605 -0.01817 -0.02423 -1.27286 D14 0.91829 0.00115 0.00020 0.03233 0.03268 0.95096 D15 3.00677 -0.00076 0.00180 -0.00444 -0.00252 3.00425 D16 3.01154 -0.00047 -0.00296 -0.00856 -0.01169 2.99985 D17 -1.10473 0.00199 0.00329 0.04193 0.04521 -1.05951 D18 0.98376 0.00008 0.00489 0.00517 0.01002 0.99378 D19 1.01836 -0.00060 -0.00333 -0.04256 -0.04593 0.97244 D20 3.13718 -0.00129 -0.00408 -0.05352 -0.05769 3.07949 D21 -1.09028 0.00034 -0.00261 -0.03471 -0.03725 -1.12753 D22 -1.09313 -0.00062 -0.00199 -0.05877 -0.06077 -1.15389 D23 1.02569 -0.00131 -0.00274 -0.06973 -0.07253 0.95316 D24 3.08142 0.00032 -0.00127 -0.05092 -0.05210 3.02932 D25 -3.14025 -0.00049 -0.00218 -0.04891 -0.05116 3.09177 D26 -1.02143 -0.00118 -0.00294 -0.05987 -0.06293 -1.08436 D27 1.03430 0.00045 -0.00147 -0.04106 -0.04249 0.99180 D28 -0.86948 0.00114 0.00529 0.01310 0.01850 -0.85097 D29 1.15831 0.00059 -0.00255 -0.00063 -0.00321 1.15510 D30 -3.03639 -0.00131 -0.00096 -0.03740 -0.03840 -3.07480 D31 -3.01154 0.00047 0.00296 0.00856 0.01169 -2.99985 D32 -0.98376 -0.00008 -0.00489 -0.00517 -0.01002 -0.99378 D33 1.10473 -0.00199 -0.00329 -0.04193 -0.04521 1.05951 D34 1.24863 0.00131 0.00605 0.01817 0.02423 1.27286 D35 -3.00677 0.00076 -0.00180 0.00444 0.00252 -3.00425 D36 -0.91829 -0.00115 -0.00020 -0.03233 -0.03268 -0.95096 D37 0.76400 -0.00129 -0.01109 0.02181 0.01047 0.77447 D38 -2.45576 -0.00055 0.00707 0.03046 0.03734 -2.41842 D39 -1.31287 0.00083 -0.00729 0.05879 0.05153 -1.26134 D40 1.75055 0.00157 0.01087 0.06745 0.07841 1.82896 D41 2.95676 0.00033 -0.00116 0.05481 0.05381 3.01057 D42 -0.26301 0.00107 0.01700 0.06347 0.08069 -0.18232 D43 -0.76400 0.00129 0.01109 -0.02181 -0.01047 -0.77447 D44 -2.95676 -0.00033 0.00116 -0.05481 -0.05381 -3.01057 D45 1.31287 -0.00083 0.00729 -0.05879 -0.05153 1.26134 D46 2.45576 0.00055 -0.00707 -0.03046 -0.03734 2.41842 D47 0.26301 -0.00107 -0.01700 -0.06347 -0.08069 0.18232 D48 -1.75055 -0.00157 -0.01087 -0.06745 -0.07841 -1.82896 D49 0.52691 -0.00264 -0.01590 -0.03231 -0.04876 0.47815 D50 2.69424 0.00184 -0.00301 0.02381 0.02149 2.71573 D51 -1.53102 -0.00040 -0.00946 -0.00425 -0.01364 -1.54465 D52 -2.69424 -0.00184 0.00301 -0.02381 -0.02149 -2.71573 D53 -0.52691 0.00264 0.01590 0.03231 0.04876 -0.47815 D54 1.53102 0.00040 0.00946 0.00425 0.01364 1.54465 Item Value Threshold Converged? Maximum Force 0.004665 0.000450 NO RMS Force 0.001405 0.000300 NO Maximum Displacement 0.103167 0.001800 NO RMS Displacement 0.034343 0.001200 NO Predicted change in Energy=-1.785775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005034 0.002042 0.003123 2 6 0 0.002819 -0.028721 1.534570 3 6 0 1.430528 0.002042 2.088628 4 6 0 2.218864 1.236978 1.554849 5 6 0 2.109735 1.396024 0.094441 6 6 0 0.788648 1.236978 -0.537564 7 1 0 0.862827 1.247605 -1.627768 8 1 0 0.226090 2.143594 -0.244403 9 6 0 3.281697 1.769891 -0.706624 10 1 0 4.227188 1.454579 -0.257343 11 1 0 3.206426 1.454579 -1.750722 12 1 0 3.289903 2.876738 -0.712233 13 1 0 1.741431 2.143594 1.972548 14 1 0 3.261584 1.247605 1.881626 15 1 0 1.443887 0.043496 3.180595 16 1 0 1.975114 -0.903329 1.799202 17 1 0 -0.567647 0.824389 1.924498 18 1 0 -0.508917 -0.930363 1.884354 19 1 0 0.472462 -0.903329 -0.399186 20 1 0 -1.007541 0.043496 -0.405855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531757 0.000000 3 C 2.526137 1.531757 0.000000 4 C 2.972198 2.552108 1.559314 0.000000 5 C 2.526122 2.922835 2.526122 1.473091 0.000000 6 C 1.559314 2.552108 2.972198 2.534504 1.473091 7 H 2.224195 3.516959 3.960469 3.459480 2.131387 8 H 2.167113 2.816655 3.388208 2.833798 2.054701 9 C 3.790192 4.359930 3.790192 2.554970 1.467984 10 H 4.472616 4.822491 3.928708 2.713808 2.147274 11 H 3.928708 4.822491 4.472616 3.456795 2.147274 12 H 4.423345 4.928969 4.423345 2.995931 2.058163 13 H 3.388208 2.816655 2.167113 1.106511 2.054701 14 H 3.960469 3.516959 2.224195 1.092777 2.131387 15 H 3.488316 2.188902 1.092836 2.160565 3.434681 16 H 2.815459 2.173687 1.095462 2.167957 2.865547 17 H 2.167003 1.097849 2.167003 2.841041 3.293061 18 H 2.161610 1.094159 2.161610 3.499533 3.933600 19 H 1.095462 2.173687 2.815459 3.383650 2.865547 20 H 1.092836 2.188902 3.488316 3.959602 3.434681 6 7 8 9 10 6 C 0.000000 7 H 1.092777 0.000000 8 H 1.106511 1.766898 0.000000 9 C 2.554970 2.640497 3.112883 0.000000 10 H 3.456795 3.638658 4.060012 1.093265 0.000000 11 H 2.713808 2.355932 3.409713 1.093265 1.808905 12 H 2.995931 3.063165 3.184857 1.106892 1.762942 13 H 2.833798 3.812744 2.685355 3.112883 3.409713 14 H 3.459480 4.250868 3.812744 2.640497 2.355932 15 H 3.959602 4.990778 4.198102 4.633407 4.642988 16 H 3.383650 4.196168 4.064375 3.890043 3.854990 17 H 2.841041 3.852786 2.659784 4.757545 5.305470 18 H 3.499533 4.354335 3.810650 5.326659 5.718873 19 H 2.167957 2.507652 3.060783 3.890043 4.435969 20 H 2.160565 2.537957 2.440967 4.633407 5.423615 11 12 13 14 15 11 H 0.000000 12 H 1.762942 0.000000 13 H 4.060012 3.184857 0.000000 14 H 3.638658 3.063165 1.766898 0.000000 15 H 5.423615 5.156467 2.440967 2.537957 0.000000 16 H 4.435969 4.724922 3.060783 2.507652 1.756966 17 H 5.305470 5.103448 2.659784 3.852786 2.496767 18 H 5.718873 5.972212 3.810650 4.354335 2.538127 19 H 3.854990 4.724922 4.064375 4.196168 3.828182 20 H 4.642988 5.156467 4.198102 4.990778 4.344206 16 17 18 19 20 16 H 0.000000 17 H 3.076742 0.000000 18 H 2.485637 1.756194 0.000000 19 H 2.662869 3.076742 2.485637 0.000000 20 H 3.828182 2.496767 2.538127 1.756966 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173726 -1.151446 1.263068 2 6 0 0.840812 -1.704559 -0.000000 3 6 0 0.173726 -1.151446 -1.263068 4 6 0 0.173726 0.407862 -1.267252 5 6 0 -0.310489 0.981975 0.000000 6 6 0 0.173726 0.407862 1.267252 7 1 0 -0.355511 0.829280 2.125434 8 1 0 1.226097 0.741318 1.342678 9 6 0 -1.206496 2.144794 0.000000 10 1 0 -1.816415 2.216860 -0.904452 11 1 0 -1.816415 2.216860 0.904452 12 1 0 -0.538581 3.027460 0.000000 13 1 0 1.226097 0.741318 -1.342678 14 1 0 -0.355511 0.829280 -2.125434 15 1 0 0.678314 -1.488101 -2.172103 16 1 0 -0.864465 -1.494262 -1.331435 17 1 0 1.908933 -1.450805 -0.000000 18 1 0 0.781226 -2.797094 -0.000000 19 1 0 -0.864465 -1.494262 1.331435 20 1 0 0.678314 -1.488101 2.172103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1711785 2.2605673 1.6249775 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.8512793436 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.35D-03 NBF= 79 52 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 79 52 Initial guess from the checkpoint file: "/scratch/webmo-13362/509365/Gau-4225.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000478 Ang= 0.05 deg. 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") 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') ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=56140406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.298518507 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000837498 -0.002486046 0.002354751 2 6 0.001257929 0.001781584 -0.000859825 3 6 -0.002498133 -0.002486046 -0.000074766 4 6 0.002124064 0.002912511 -0.002104825 5 6 -0.000076464 0.001076398 0.000052265 6 6 0.002732464 0.002912511 -0.001214732 7 1 -0.000466829 -0.000211027 -0.000233255 8 1 -0.001199430 -0.000355955 0.000599100 9 6 0.000063842 -0.004613044 -0.000043637 10 1 0.000458978 0.000827273 0.000526658 11 1 -0.000324035 0.000827273 -0.000618894 12 1 0.000308242 0.001469992 -0.000210691 13 1 -0.000993758 -0.000355955 0.000899999 14 1 0.000047810 -0.000211027 0.000519665 15 1 -0.000134238 0.000672642 0.000318707 16 1 0.000107277 -0.000589814 0.000001625 17 1 -0.000394474 -0.000024456 0.000269632 18 1 0.000132509 -0.001229641 -0.000090573 19 1 0.000037442 -0.000589814 -0.000100544 20 1 -0.000345698 0.000672642 0.000009340 ------------------------------------------------------------------- Cartesian Forces: Max 0.004613044 RMS 0.001293630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002683237 RMS 0.000548914 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.85D-03 DEPred=-1.79D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 8.4853D-01 1.0593D+00 Trust test= 1.03D+00 RLast= 3.53D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00247 0.00454 0.00487 0.00599 Eigenvalues --- 0.02030 0.02475 0.03704 0.03840 0.04316 Eigenvalues --- 0.04805 0.04939 0.05463 0.05754 0.05847 Eigenvalues --- 0.06041 0.06849 0.07612 0.08026 0.08049 Eigenvalues --- 0.08103 0.08383 0.09220 0.09394 0.10027 Eigenvalues --- 0.12070 0.12527 0.15932 0.16000 0.16055 Eigenvalues --- 0.16664 0.17037 0.22528 0.24954 0.25716 Eigenvalues --- 0.27148 0.27815 0.28107 0.28413 0.28585 Eigenvalues --- 0.29433 0.31852 0.31904 0.31922 0.31942 Eigenvalues --- 0.31961 0.32031 0.32051 0.32094 0.32106 Eigenvalues --- 0.32202 0.32266 0.32282 0.33142 RFO step: Lambda=-6.58414310D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.27123. Iteration 1 RMS(Cart)= 0.06050050 RMS(Int)= 0.00166292 Iteration 2 RMS(Cart)= 0.00257009 RMS(Int)= 0.00034064 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00034063 ClnCor: largest displacement from symmetrization is 1.66D-08 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89460 -0.00141 0.00084 -0.00399 -0.00337 2.89123 R2 2.94668 0.00268 0.00292 0.00804 0.01096 2.95764 R3 2.07012 0.00054 -0.00126 0.00455 0.00329 2.07342 R4 2.06516 0.00034 -0.00139 0.00412 0.00272 2.06788 R5 2.89460 -0.00141 0.00084 -0.00399 -0.00337 2.89123 R6 2.07463 0.00028 -0.00111 0.00324 0.00213 2.07676 R7 2.06766 0.00092 -0.00115 0.00618 0.00502 2.07268 R8 2.94668 0.00268 0.00292 0.00804 0.01096 2.95764 R9 2.06516 0.00034 -0.00139 0.00412 0.00272 2.06788 R10 2.07012 0.00054 -0.00126 0.00455 0.00329 2.07342 R11 2.78374 0.00025 -0.00705 0.00869 0.00186 2.78560 R12 2.09100 0.00048 0.00124 0.00216 0.00339 2.09440 R13 2.06505 0.00020 -0.00148 0.00342 0.00193 2.06698 R14 2.78374 0.00025 -0.00705 0.00869 0.00186 2.78560 R15 2.77409 0.00021 -0.00410 0.00979 0.00569 2.77978 R16 2.06505 0.00020 -0.00148 0.00342 0.00193 2.06698 R17 2.09100 0.00048 0.00124 0.00216 0.00339 2.09440 R18 2.06597 0.00037 -0.00129 0.00380 0.00251 2.06848 R19 2.06597 0.00037 -0.00129 0.00380 0.00251 2.06848 R20 2.09172 0.00147 0.00214 0.00546 0.00760 2.09932 A1 1.94261 0.00022 0.00045 0.00276 0.00296 1.94557 A2 1.92964 -0.00006 0.00298 -0.00051 0.00262 1.93226 A3 1.95366 -0.00013 0.00385 -0.00771 -0.00391 1.94976 A4 1.88891 0.00009 -0.00369 0.00652 0.00282 1.89173 A5 1.88160 -0.00028 -0.00483 -0.00302 -0.00771 1.87389 A6 1.86426 0.00017 0.00094 0.00233 0.00316 1.86742 A7 1.93895 0.00013 0.00465 0.00360 0.00811 1.94705 A8 1.91798 0.00004 0.00052 0.00289 0.00330 1.92128 A9 1.91436 -0.00018 -0.00233 -0.00616 -0.00837 1.90599 A10 1.91798 0.00004 0.00052 0.00289 0.00330 1.92128 A11 1.91436 -0.00018 -0.00233 -0.00616 -0.00837 1.90599 A12 1.85853 0.00014 -0.00126 0.00283 0.00156 1.86009 A13 1.94261 0.00022 0.00045 0.00276 0.00296 1.94557 A14 1.95366 -0.00013 0.00385 -0.00771 -0.00391 1.94976 A15 1.92964 -0.00006 0.00298 -0.00051 0.00262 1.93226 A16 1.88160 -0.00028 -0.00483 -0.00302 -0.00771 1.87389 A17 1.88891 0.00009 -0.00369 0.00652 0.00282 1.89173 A18 1.86426 0.00017 0.00094 0.00233 0.00316 1.86742 A19 1.96863 -0.00014 0.00311 -0.00922 -0.00599 1.96264 A20 1.87710 -0.00082 -0.01003 -0.00413 -0.01422 1.86288 A21 1.96898 -0.00036 0.00199 -0.00696 -0.00521 1.96377 A22 1.82742 0.00071 -0.00119 0.01316 0.01196 1.83938 A23 1.94561 0.00040 0.00835 0.00276 0.01079 1.95640 A24 1.86592 0.00025 -0.00335 0.00667 0.00318 1.86910 A25 2.07159 -0.00049 -0.00037 -0.00720 -0.00861 2.06298 A26 2.10522 0.00025 0.00039 0.00591 0.00412 2.10934 A27 2.10522 0.00025 0.00039 0.00591 0.00412 2.10934 A28 1.96863 -0.00014 0.00311 -0.00922 -0.00599 1.96264 A29 1.96898 -0.00036 0.00199 -0.00696 -0.00521 1.96377 A30 1.87710 -0.00082 -0.01003 -0.00413 -0.01422 1.86288 A31 1.94561 0.00040 0.00835 0.00276 0.01079 1.95640 A32 1.82742 0.00071 -0.00119 0.01316 0.01196 1.83938 A33 1.86592 0.00025 -0.00335 0.00667 0.00318 1.86910 A34 1.97439 0.00030 0.00703 -0.00079 0.00595 1.98034 A35 1.97439 0.00030 0.00703 -0.00079 0.00595 1.98034 A36 1.83729 0.00011 -0.00363 0.00255 -0.00103 1.83626 A37 1.94855 0.00040 0.00565 0.00359 0.00876 1.95731 A38 1.85884 -0.00064 -0.00917 -0.00247 -0.01159 1.84724 A39 1.85884 -0.00064 -0.00917 -0.00247 -0.01159 1.84724 D1 -0.97244 -0.00017 0.01246 0.00615 0.01873 -0.95371 D2 1.15389 -0.00001 0.01648 0.01416 0.03067 1.18456 D3 -3.09177 0.00008 0.01388 0.01567 0.02957 -3.06220 D4 1.12753 0.00004 0.01010 0.01587 0.02605 1.15358 D5 -3.02932 0.00020 0.01413 0.02388 0.03799 -2.99134 D6 -0.99180 0.00029 0.01153 0.02538 0.03689 -0.95491 D7 -3.07949 0.00012 0.01565 0.01344 0.02922 -3.05027 D8 -0.95316 0.00029 0.01967 0.02145 0.04117 -0.91200 D9 1.08436 0.00038 0.01707 0.02295 0.04007 1.12443 D10 0.85097 0.00018 -0.00502 0.01112 0.00631 0.85729 D11 3.07480 0.00031 0.01042 0.00115 0.01167 3.08646 D12 -1.15510 -0.00011 0.00087 0.00269 0.00365 -1.15145 D13 -1.27286 0.00006 -0.00657 0.00570 -0.00071 -1.27357 D14 0.95096 0.00019 0.00886 -0.00426 0.00465 0.95561 D15 3.00425 -0.00023 -0.00068 -0.00272 -0.00337 3.00088 D16 2.99985 -0.00003 -0.00317 0.00121 -0.00186 2.99799 D17 -1.05951 0.00010 0.01226 -0.00876 0.00349 -1.05602 D18 0.99378 -0.00032 0.00272 -0.00722 -0.00452 0.98925 D19 0.97244 0.00017 -0.01246 -0.00615 -0.01873 0.95371 D20 3.07949 -0.00012 -0.01565 -0.01344 -0.02922 3.05027 D21 -1.12753 -0.00004 -0.01010 -0.01587 -0.02605 -1.15358 D22 -1.15389 0.00001 -0.01648 -0.01416 -0.03067 -1.18456 D23 0.95316 -0.00029 -0.01967 -0.02145 -0.04117 0.91200 D24 3.02932 -0.00020 -0.01413 -0.02388 -0.03799 2.99134 D25 3.09177 -0.00008 -0.01388 -0.01567 -0.02957 3.06220 D26 -1.08436 -0.00038 -0.01707 -0.02295 -0.04007 -1.12443 D27 0.99180 -0.00029 -0.01153 -0.02538 -0.03689 0.95491 D28 -0.85097 -0.00018 0.00502 -0.01112 -0.00631 -0.85729 D29 1.15510 0.00011 -0.00087 -0.00269 -0.00365 1.15145 D30 -3.07480 -0.00031 -0.01042 -0.00115 -0.01167 -3.08646 D31 -2.99985 0.00003 0.00317 -0.00121 0.00186 -2.99799 D32 -0.99378 0.00032 -0.00272 0.00722 0.00452 -0.98925 D33 1.05951 -0.00010 -0.01226 0.00876 -0.00349 1.05602 D34 1.27286 -0.00006 0.00657 -0.00570 0.00071 1.27357 D35 -3.00425 0.00023 0.00068 0.00272 0.00337 -3.00088 D36 -0.95096 -0.00019 -0.00886 0.00426 -0.00465 -0.95561 D37 0.77447 0.00003 0.00284 0.03180 0.03471 0.80917 D38 -2.41842 0.00031 0.01013 0.13476 0.14468 -2.27373 D39 -1.26134 0.00065 0.01398 0.03347 0.04759 -1.21375 D40 1.82896 0.00093 0.02127 0.13643 0.15757 1.98653 D41 3.01057 -0.00024 0.01460 0.01697 0.03168 3.04225 D42 -0.18232 0.00004 0.02189 0.11993 0.14166 -0.04066 D43 -0.77447 -0.00003 -0.00284 -0.03180 -0.03471 -0.80917 D44 -3.01057 0.00024 -0.01460 -0.01697 -0.03168 -3.04225 D45 1.26134 -0.00065 -0.01398 -0.03347 -0.04759 1.21375 D46 2.41842 -0.00031 -0.01013 -0.13476 -0.14468 2.27373 D47 0.18232 -0.00004 -0.02189 -0.11993 -0.14166 0.04066 D48 -1.82896 -0.00093 -0.02127 -0.13643 -0.15757 -1.98653 D49 0.47815 -0.00068 -0.01323 -0.05410 -0.06780 0.41035 D50 2.71573 0.00041 0.00583 -0.05046 -0.04473 2.67100 D51 -1.54465 -0.00013 -0.00370 -0.05228 -0.05627 -1.60092 D52 -2.71573 -0.00041 -0.00583 0.05046 0.04473 -2.67100 D53 -0.47815 0.00068 0.01323 0.05410 0.06780 -0.41035 D54 1.54465 0.00013 0.00370 0.05228 0.05627 1.60092 Item Value Threshold Converged? Maximum Force 0.002683 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.196286 0.001800 NO RMS Displacement 0.060534 0.001200 NO Predicted change in Energy=-4.620368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017151 0.018247 -0.007615 2 6 0 0.023480 -0.057961 1.520447 3 6 0 1.444933 0.018247 2.081238 4 6 0 2.195977 1.291700 1.567584 5 6 0 2.092426 1.455213 0.106272 6 6 0 0.768472 1.291700 -0.520864 7 1 0 0.822187 1.334835 -1.612492 8 1 0 0.175689 2.167400 -0.189049 9 6 0 3.289871 1.700233 -0.712211 10 1 0 4.216061 1.350709 -0.245155 11 1 0 3.191030 1.350709 -1.744781 12 1 0 3.379713 2.805805 -0.773620 13 1 0 1.671553 2.167400 1.999407 14 1 0 3.232592 1.334835 1.913944 15 1 0 1.447169 0.056619 3.174840 16 1 0 2.024839 -0.866548 1.790193 17 1 0 -0.591906 0.749577 1.941079 18 1 0 -0.439033 -1.000906 1.836587 19 1 0 0.498912 -0.866548 -0.442245 20 1 0 -1.000986 0.056619 -0.406824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529975 0.000000 3 C 2.530192 1.529975 0.000000 4 C 2.974932 2.558036 1.565116 0.000000 5 C 2.526779 2.927478 2.526779 1.474074 0.000000 6 C 1.565116 2.558036 2.974932 2.529701 1.474074 7 H 2.226458 3.520387 3.970499 3.464397 2.140595 8 H 2.162617 2.810299 3.374025 2.816767 2.065988 9 C 3.746496 4.329587 3.746496 2.561439 1.470994 10 H 4.411658 4.762293 3.855737 2.714819 2.155051 11 H 3.855737 4.762293 4.411658 3.459100 2.155051 12 H 4.434419 4.972746 4.434419 3.029023 2.062866 13 H 3.374025 2.810299 2.162617 1.108307 2.065988 14 H 3.970499 3.520387 2.226458 1.093799 2.140595 15 H 3.489190 2.185642 1.094277 2.160881 3.433443 16 H 2.836510 2.175319 1.097205 2.176436 2.868925 17 H 2.168687 1.098976 2.168687 2.864557 3.327173 18 H 2.155889 1.096817 2.155889 3.503096 3.928715 19 H 1.097205 2.175319 2.836510 3.402569 2.868925 20 H 1.094277 2.185642 3.489190 3.955285 3.433443 6 7 8 9 10 6 C 0.000000 7 H 1.093799 0.000000 8 H 1.108307 1.771246 0.000000 9 C 2.561439 2.652072 3.192189 0.000000 10 H 3.459100 3.658995 4.122467 1.094594 0.000000 11 H 2.714819 2.372587 3.489923 1.094594 1.816471 12 H 3.029023 3.067311 3.318893 1.110915 1.759562 13 H 2.816767 3.802684 2.650839 3.192189 3.489923 14 H 3.464397 4.271511 3.802684 2.652072 2.372587 15 H 3.955285 4.994295 4.169869 4.605017 4.586698 16 H 3.402569 4.227378 4.067136 3.801407 3.722946 17 H 2.864557 3.869115 2.671492 4.797071 5.315781 18 H 3.503096 4.352299 3.810414 5.262818 5.615483 19 H 2.176436 2.513975 3.061604 3.801407 4.332697 20 H 2.160881 2.532080 2.426394 4.605017 5.377582 11 12 13 14 15 11 H 0.000000 12 H 1.759562 0.000000 13 H 4.122467 3.318893 0.000000 14 H 3.658995 3.067311 1.771246 0.000000 15 H 5.377582 5.184890 2.426394 2.532080 0.000000 16 H 4.332697 4.679209 3.061604 2.513975 1.761586 17 H 5.315781 5.231770 2.671492 3.869115 2.481972 18 H 5.615483 5.990580 3.810414 4.352299 2.543038 19 H 3.722946 4.679209 4.067136 4.227378 3.851588 20 H 4.586698 5.184890 4.169869 4.994295 4.338407 16 17 18 19 20 16 H 0.000000 17 H 3.079282 0.000000 18 H 2.467969 1.760250 0.000000 19 H 2.704114 3.079282 2.467969 0.000000 20 H 3.851588 2.481972 2.543038 1.761586 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205971 -1.129081 1.265096 2 6 0 0.859009 -1.689345 -0.000000 3 6 0 0.205971 -1.129081 -1.265096 4 6 0 0.205971 0.436035 -1.264851 5 6 0 -0.300358 0.998776 0.000000 6 6 0 0.205971 0.436035 1.264851 7 1 0 -0.306243 0.855032 2.135755 8 1 0 1.265603 0.755184 1.325420 9 6 0 -1.338063 2.041364 0.000000 10 1 0 -1.948962 2.048280 -0.908235 11 1 0 -1.948962 2.048280 0.908235 12 1 0 -0.783873 3.004175 0.000000 13 1 0 1.265603 0.755184 -1.325420 14 1 0 -0.306243 0.855032 -2.135755 15 1 0 0.728893 -1.455553 -2.169203 16 1 0 -0.831579 -1.475184 -1.352057 17 1 0 1.934976 -1.465643 -0.000000 18 1 0 0.766652 -2.782268 -0.000000 19 1 0 -0.831579 -1.475184 1.352057 20 1 0 0.728893 -1.455553 2.169203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1039208 2.2748214 1.6420873 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.6637305012 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.41D-03 NBF= 79 52 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 79 52 Initial guess from the checkpoint file: "/scratch/webmo-13362/509365/Gau-4225.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999835 -0.000000 0.000000 -0.018189 Ang= -2.08 deg. 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') 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') ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=56140406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.298811442 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103190 -0.003863006 0.001633450 2 6 -0.000048836 0.000712697 0.000033381 3 6 -0.001559416 -0.003863006 -0.000497017 4 6 0.000682422 0.011009748 -0.000532965 5 6 0.002694500 -0.013338751 -0.001841757 6 6 0.000744395 0.011009748 -0.000442299 7 1 0.000361923 -0.000826580 0.000782766 8 1 -0.000496609 -0.001983508 -0.000143257 9 6 -0.001611411 0.002015984 0.001101439 10 1 -0.000788272 0.000136405 0.000357279 11 1 -0.000619139 0.000136405 0.000604721 12 1 0.000204289 -0.000256383 -0.000139637 13 1 -0.000046859 -0.001983508 0.000514730 14 1 -0.000597905 -0.000826580 -0.000621467 15 1 0.000387356 0.000488806 -0.000629906 16 1 -0.000366286 0.000600906 0.000105779 17 1 0.000392962 -0.000534048 -0.000268599 18 1 0.000274077 0.000274958 -0.000187338 19 1 -0.000231569 0.000600906 0.000302870 20 1 0.000727569 0.000488806 -0.000132173 ------------------------------------------------------------------- Cartesian Forces: Max 0.013338751 RMS 0.002864417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003022686 RMS 0.000824567 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -2.93D-04 DEPred=-4.62D-04 R= 6.34D-01 TightC=F SS= 1.41D+00 RLast= 4.28D-01 DXNew= 1.4270D+00 1.2825D+00 Trust test= 6.34D-01 RLast= 4.28D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00146 0.00230 0.00456 0.00503 0.01171 Eigenvalues --- 0.02038 0.02857 0.03780 0.03861 0.04583 Eigenvalues --- 0.04909 0.04935 0.05310 0.05513 0.05906 Eigenvalues --- 0.06216 0.06869 0.07625 0.08122 0.08123 Eigenvalues --- 0.08190 0.08315 0.09029 0.09138 0.09977 Eigenvalues --- 0.12098 0.12556 0.15903 0.16000 0.16233 Eigenvalues --- 0.16624 0.17014 0.22948 0.24939 0.25325 Eigenvalues --- 0.27125 0.27631 0.27820 0.28435 0.28575 Eigenvalues --- 0.29219 0.31841 0.31904 0.31904 0.31942 Eigenvalues --- 0.31961 0.31965 0.32048 0.32094 0.32106 Eigenvalues --- 0.32187 0.32255 0.32282 0.35713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.38380322D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.91973 -0.91973 Iteration 1 RMS(Cart)= 0.08618651 RMS(Int)= 0.00276488 Iteration 2 RMS(Cart)= 0.00389299 RMS(Int)= 0.00079656 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00079655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079655 ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89123 -0.00115 -0.00310 -0.00374 -0.00625 2.88499 R2 2.95764 0.00226 0.01008 0.02146 0.03153 2.98917 R3 2.07342 -0.00071 0.00303 -0.00312 -0.00009 2.07333 R4 2.06788 -0.00061 0.00250 -0.00414 -0.00164 2.06624 R5 2.89123 -0.00115 -0.00310 -0.00374 -0.00625 2.88499 R6 2.07676 -0.00071 0.00196 -0.00367 -0.00171 2.07506 R7 2.07268 -0.00041 0.00462 -0.00123 0.00339 2.07607 R8 2.95764 0.00226 0.01008 0.02146 0.03153 2.98917 R9 2.06788 -0.00061 0.00250 -0.00414 -0.00164 2.06624 R10 2.07342 -0.00071 0.00303 -0.00312 -0.00009 2.07333 R11 2.78560 -0.00160 0.00171 -0.02233 -0.02123 2.76436 R12 2.09440 -0.00134 0.00312 -0.00223 0.00089 2.09529 R13 2.06698 -0.00080 0.00178 -0.00485 -0.00307 2.06391 R14 2.78560 -0.00160 0.00171 -0.02233 -0.02123 2.76436 R15 2.77978 -0.00302 0.00523 -0.01982 -0.01459 2.76519 R16 2.06698 -0.00080 0.00178 -0.00485 -0.00307 2.06391 R17 2.09440 -0.00134 0.00312 -0.00223 0.00089 2.09529 R18 2.06848 -0.00056 0.00231 -0.00324 -0.00093 2.06755 R19 2.06848 -0.00056 0.00231 -0.00324 -0.00093 2.06755 R20 2.09932 -0.00023 0.00699 0.00457 0.01156 2.11089 A1 1.94557 0.00045 0.00272 -0.00076 0.00049 1.94606 A2 1.93226 -0.00019 0.00241 0.00657 0.00902 1.94128 A3 1.94976 0.00026 -0.00359 0.00113 -0.00186 1.94789 A4 1.89173 -0.00001 0.00260 0.00149 0.00449 1.89622 A5 1.87389 -0.00068 -0.00709 -0.01263 -0.01931 1.85458 A6 1.86742 0.00014 0.00291 0.00387 0.00659 1.87401 A7 1.94705 -0.00063 0.00745 0.01005 0.01604 1.96309 A8 1.92128 0.00027 0.00304 0.00037 0.00364 1.92492 A9 1.90599 0.00009 -0.00770 -0.00589 -0.01310 1.89289 A10 1.92128 0.00027 0.00304 0.00037 0.00364 1.92492 A11 1.90599 0.00009 -0.00770 -0.00589 -0.01310 1.89289 A12 1.86009 -0.00006 0.00143 0.00040 0.00166 1.86174 A13 1.94557 0.00045 0.00272 -0.00076 0.00049 1.94606 A14 1.94976 0.00026 -0.00359 0.00113 -0.00186 1.94789 A15 1.93226 -0.00019 0.00241 0.00657 0.00902 1.94128 A16 1.87389 -0.00068 -0.00709 -0.01263 -0.01931 1.85458 A17 1.89173 -0.00001 0.00260 0.00149 0.00449 1.89622 A18 1.86742 0.00014 0.00291 0.00387 0.00659 1.87401 A19 1.96264 -0.00149 -0.00551 -0.02443 -0.03263 1.93001 A20 1.86288 -0.00033 -0.01308 -0.01715 -0.02956 1.83332 A21 1.96377 -0.00012 -0.00479 0.00047 -0.00307 1.96070 A22 1.83938 0.00155 0.01100 0.02078 0.03132 1.87070 A23 1.95640 0.00030 0.00993 0.01087 0.02162 1.97801 A24 1.86910 0.00026 0.00292 0.01135 0.01314 1.88225 A25 2.06298 0.00127 -0.00792 -0.01459 -0.02788 2.03510 A26 2.10934 -0.00059 0.00379 0.01033 0.01430 2.12364 A27 2.10934 -0.00059 0.00379 0.01033 0.01430 2.12364 A28 1.96264 -0.00149 -0.00551 -0.02443 -0.03263 1.93001 A29 1.96377 -0.00012 -0.00479 0.00047 -0.00307 1.96070 A30 1.86288 -0.00033 -0.01308 -0.01715 -0.02956 1.83332 A31 1.95640 0.00030 0.00993 0.01087 0.02162 1.97801 A32 1.83938 0.00155 0.01100 0.02078 0.03132 1.87070 A33 1.86910 0.00026 0.00292 0.01135 0.01314 1.88225 A34 1.98034 -0.00076 0.00547 0.00542 0.01044 1.99078 A35 1.98034 -0.00076 0.00547 0.00542 0.01044 1.99078 A36 1.83626 0.00064 -0.00095 -0.00625 -0.00717 1.82909 A37 1.95731 0.00085 0.00805 0.01770 0.02509 1.98240 A38 1.84724 0.00007 -0.01066 -0.01378 -0.02441 1.82283 A39 1.84724 0.00007 -0.01066 -0.01378 -0.02441 1.82283 D1 -0.95371 -0.00033 0.01722 0.03354 0.05085 -0.90286 D2 1.18456 -0.00023 0.02821 0.04115 0.06941 1.25397 D3 -3.06220 -0.00010 0.02720 0.03841 0.06584 -2.99635 D4 1.15358 -0.00017 0.02395 0.03940 0.06314 1.21672 D5 -2.99134 -0.00007 0.03494 0.04701 0.08170 -2.90963 D6 -0.95491 0.00006 0.03393 0.04427 0.07814 -0.87678 D7 -3.05027 0.00005 0.02688 0.04941 0.07631 -2.97396 D8 -0.91200 0.00015 0.03786 0.05702 0.09487 -0.81712 D9 1.12443 0.00028 0.03685 0.05427 0.09131 1.21573 D10 0.85729 0.00057 0.00581 0.03305 0.03812 0.89541 D11 3.08646 -0.00037 0.01073 0.02774 0.03795 3.12441 D12 -1.15145 -0.00032 0.00336 0.03113 0.03415 -1.11730 D13 -1.27357 0.00053 -0.00065 0.02431 0.02343 -1.25014 D14 0.95561 -0.00041 0.00427 0.01900 0.02326 0.97887 D15 3.00088 -0.00036 -0.00310 0.02240 0.01946 3.02034 D16 2.99799 0.00072 -0.00171 0.02555 0.02345 3.02144 D17 -1.05602 -0.00022 0.00321 0.02024 0.02328 -1.03274 D18 0.98925 -0.00017 -0.00416 0.02363 0.01948 1.00873 D19 0.95371 0.00033 -0.01722 -0.03354 -0.05085 0.90286 D20 3.05027 -0.00005 -0.02688 -0.04941 -0.07631 2.97396 D21 -1.15358 0.00017 -0.02395 -0.03940 -0.06314 -1.21672 D22 -1.18456 0.00023 -0.02821 -0.04115 -0.06941 -1.25397 D23 0.91200 -0.00015 -0.03786 -0.05702 -0.09487 0.81712 D24 2.99134 0.00007 -0.03494 -0.04701 -0.08170 2.90963 D25 3.06220 0.00010 -0.02720 -0.03841 -0.06584 2.99635 D26 -1.12443 -0.00028 -0.03685 -0.05427 -0.09131 -1.21573 D27 0.95491 -0.00006 -0.03393 -0.04427 -0.07814 0.87678 D28 -0.85729 -0.00057 -0.00581 -0.03305 -0.03812 -0.89541 D29 1.15145 0.00032 -0.00336 -0.03113 -0.03415 1.11730 D30 -3.08646 0.00037 -0.01073 -0.02774 -0.03795 -3.12441 D31 -2.99799 -0.00072 0.00171 -0.02555 -0.02345 -3.02144 D32 -0.98925 0.00017 0.00416 -0.02363 -0.01948 -1.00873 D33 1.05602 0.00022 -0.00321 -0.02024 -0.02328 1.03274 D34 1.27357 -0.00053 0.00065 -0.02431 -0.02343 1.25014 D35 -3.00088 0.00036 0.00310 -0.02240 -0.01946 -3.02034 D36 -0.95561 0.00041 -0.00427 -0.01900 -0.02326 -0.97887 D37 0.80917 0.00166 0.03192 0.11594 0.14727 0.95645 D38 -2.27373 -0.00005 0.13307 -0.00164 0.13088 -2.14285 D39 -1.21375 0.00189 0.04377 0.13649 0.18102 -1.03273 D40 1.98653 0.00018 0.14492 0.01891 0.16463 2.15116 D41 3.04225 0.00051 0.02914 0.10527 0.13368 -3.10726 D42 -0.04066 -0.00120 0.13029 -0.01231 0.11729 0.07663 D43 -0.80917 -0.00166 -0.03192 -0.11594 -0.14727 -0.95645 D44 -3.04225 -0.00051 -0.02914 -0.10527 -0.13368 3.10726 D45 1.21375 -0.00189 -0.04377 -0.13649 -0.18102 1.03273 D46 2.27373 0.00005 -0.13307 0.00164 -0.13088 2.14285 D47 0.04066 0.00120 -0.13029 0.01231 -0.11729 -0.07663 D48 -1.98653 -0.00018 -0.14492 -0.01891 -0.16463 -2.15116 D49 0.41035 0.00100 -0.06236 0.04232 -0.02055 0.38979 D50 2.67100 0.00082 -0.04114 0.07756 0.03637 2.70736 D51 -1.60092 0.00091 -0.05175 0.05994 0.00791 -1.59301 D52 -2.67100 -0.00082 0.04114 -0.07756 -0.03637 -2.70736 D53 -0.41035 -0.00100 0.06236 -0.04232 0.02055 -0.38979 D54 1.60092 -0.00091 0.05175 -0.05994 -0.00791 1.59301 Item Value Threshold Converged? Maximum Force 0.003023 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.269826 0.001800 NO RMS Displacement 0.086667 0.001200 NO Predicted change in Energy=-8.636467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031368 0.043866 -0.022313 2 6 0 0.057595 -0.102177 1.497129 3 6 0 1.463791 0.043866 2.073329 4 6 0 2.164031 1.367978 1.564912 5 6 0 2.091634 1.460723 0.106813 6 6 0 0.759361 1.367978 -0.490129 7 1 0 0.763661 1.477621 -1.576776 8 1 0 0.152860 2.194446 -0.067638 9 6 0 3.295314 1.584900 -0.715931 10 1 0 4.206882 1.224141 -0.230183 11 1 0 3.173747 1.224141 -1.741665 12 1 0 3.454353 2.685196 -0.824638 13 1 0 1.550139 2.194446 1.976589 14 1 0 3.178061 1.477621 1.955505 15 1 0 1.447191 0.106030 3.164843 16 1 0 2.094550 -0.812346 1.803514 17 1 0 -0.621559 0.625157 1.961348 18 1 0 -0.322999 -1.099383 1.757274 19 1 0 0.511815 -0.812346 -0.512035 20 1 0 -0.991664 0.106030 -0.403214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526670 0.000000 3 C 2.538415 1.526670 0.000000 4 C 2.969985 2.569635 1.581802 0.000000 5 C 2.503768 2.917695 2.503768 1.462838 0.000000 6 C 1.581802 2.569635 2.969985 2.489235 1.462838 7 H 2.237914 3.527489 3.983604 3.441404 2.144358 8 H 2.154486 2.780656 3.305643 2.719022 2.080295 9 C 3.675491 4.269272 3.675491 2.555210 1.463275 10 H 4.344097 4.686076 3.771441 2.723287 2.154951 11 H 3.771441 4.686076 4.344097 3.460298 2.154951 12 H 4.397405 4.969709 4.397405 3.018268 2.055222 13 H 3.305643 2.780656 2.154486 1.108779 2.080295 14 H 3.983604 3.527489 2.237914 1.092173 2.144358 15 H 3.488035 2.180733 1.093409 2.160128 3.406177 16 H 2.885041 2.178852 1.097158 2.194441 2.836484 17 H 2.167746 1.098073 2.167746 2.910062 3.391001 18 H 2.144650 1.098611 2.144650 3.508588 3.886980 19 H 1.097158 2.178852 2.885041 3.434725 2.836484 20 H 1.093409 2.180733 3.488035 3.927396 3.406177 6 7 8 9 10 6 C 0.000000 7 H 1.092173 0.000000 8 H 1.108779 1.778880 0.000000 9 C 2.555210 2.676159 3.266014 0.000000 10 H 3.460298 3.705852 4.171691 1.094100 0.000000 11 H 2.723287 2.428983 3.587425 1.094100 1.830831 12 H 3.018268 3.043644 3.422534 1.117032 1.747672 13 H 2.719022 3.709284 2.476137 3.266014 3.587425 14 H 3.441404 4.278591 3.709284 2.676159 2.428983 15 H 3.927396 4.983114 4.060260 4.545660 4.515780 16 H 3.434725 4.294365 4.038832 3.679161 3.570035 17 H 2.910062 3.894079 2.679399 4.840540 5.336238 18 H 3.508588 4.351743 3.795531 5.139485 5.465214 19 H 2.194441 2.537922 3.060578 3.679161 4.228503 20 H 2.160128 2.517870 2.405001 4.545660 5.320243 11 12 13 14 15 11 H 0.000000 12 H 1.747672 0.000000 13 H 4.171691 3.422534 0.000000 14 H 3.705852 3.043644 1.778880 0.000000 15 H 5.320243 5.157204 2.405001 2.517870 0.000000 16 H 4.228503 4.581380 3.060578 2.537922 1.765136 17 H 5.336238 5.349630 2.679399 3.894079 2.449004 18 H 5.465214 5.937819 3.795531 4.351743 2.562780 19 H 3.570035 4.581380 4.038832 4.294365 3.903559 20 H 4.515780 5.157204 4.060260 4.983114 4.321926 16 17 18 19 20 16 H 0.000000 17 H 3.077105 0.000000 18 H 2.434968 1.762050 0.000000 19 H 2.804784 3.077105 2.434968 0.000000 20 H 3.903559 2.449004 2.562780 1.765136 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250500 -1.092743 1.269208 2 6 0 0.870324 -1.672097 -0.000000 3 6 0 0.250500 -1.092743 -1.269208 4 6 0 0.250500 0.488868 -1.244617 5 6 0 -0.337582 0.983823 0.000000 6 6 0 0.250500 0.488868 1.244617 7 1 0 -0.205868 0.917962 2.139295 8 1 0 1.321288 0.776549 1.238069 9 6 0 -1.490292 1.885175 0.000000 10 1 0 -2.088155 1.844823 -0.915416 11 1 0 -2.088155 1.844823 0.915416 12 1 0 -1.049808 2.911691 0.000000 13 1 0 1.321288 0.776549 -1.238069 14 1 0 -0.205868 0.917962 -2.139295 15 1 0 0.811631 -1.385057 -2.160963 16 1 0 -0.781194 -1.441491 -1.402392 17 1 0 1.956824 -1.513092 0.000000 18 1 0 0.710894 -2.759078 -0.000000 19 1 0 -0.781194 -1.441491 1.402392 20 1 0 0.811631 -1.385057 2.160963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0453632 2.3065135 1.6811211 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.4318274377 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.38D-03 NBF= 79 52 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 79 52 Initial guess from the checkpoint file: "/scratch/webmo-13362/509365/Gau-4225.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999732 0.000000 0.000000 -0.023145 Ang= -2.65 deg. 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') 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') ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=56140406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.299555544 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001681412 -0.002664811 -0.001966291 2 6 -0.000985972 -0.001013639 0.000673936 3 6 0.002442645 -0.002664811 -0.000852604 4 6 -0.003077322 0.010700687 0.006412322 5 6 0.000650674 -0.006215135 -0.000444752 6 6 -0.007092078 0.010700687 0.000538713 7 1 0.000847195 -0.002487532 -0.000249114 8 1 0.002000376 -0.003077837 -0.001814940 9 6 0.002244265 0.006994924 -0.001534010 10 1 -0.000854444 -0.002233257 -0.000510543 11 1 0.000165412 -0.002233257 0.000981513 12 1 -0.001737886 -0.002540746 0.001187888 13 1 0.002417452 -0.003077837 -0.001204755 14 1 0.000539754 -0.002487532 -0.000698900 15 1 0.000696848 -0.000483575 -0.000023352 16 1 -0.000537962 0.000914199 -0.000066161 17 1 0.000787034 0.000179099 -0.000537957 18 1 -0.000328504 0.001259746 0.000224540 19 1 -0.000133708 0.000914199 0.000525264 20 1 0.000274808 -0.000483575 -0.000640798 ------------------------------------------------------------------- Cartesian Forces: Max 0.010700687 RMS 0.002979085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004080050 RMS 0.001162871 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.44D-04 DEPred=-8.64D-04 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 6.30D-01 DXNew= 2.1569D+00 1.8903D+00 Trust test= 8.62D-01 RLast= 6.30D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00230 0.00471 0.00560 0.01612 Eigenvalues --- 0.02079 0.02715 0.03795 0.03975 0.04127 Eigenvalues --- 0.04793 0.04923 0.05423 0.05994 0.06086 Eigenvalues --- 0.06316 0.06846 0.07676 0.07699 0.08125 Eigenvalues --- 0.08148 0.08268 0.08684 0.08807 0.09673 Eigenvalues --- 0.12134 0.12494 0.16000 0.16141 0.16342 Eigenvalues --- 0.16373 0.17438 0.22802 0.24967 0.25856 Eigenvalues --- 0.26961 0.27550 0.27797 0.28503 0.28627 Eigenvalues --- 0.30312 0.31889 0.31904 0.31941 0.31942 Eigenvalues --- 0.31960 0.32022 0.32094 0.32106 0.32121 Eigenvalues --- 0.32241 0.32282 0.32999 0.35010 RFO step: Lambda=-1.26741853D-03 EMin= 1.44162642D-03 Quartic linear search produced a step of -0.10012. Iteration 1 RMS(Cart)= 0.05196037 RMS(Int)= 0.00098146 Iteration 2 RMS(Cart)= 0.00168495 RMS(Int)= 0.00024651 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00024650 ClnCor: largest displacement from symmetrization is 8.43D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88499 0.00140 0.00063 0.00060 0.00131 2.88629 R2 2.98917 0.00039 -0.00316 0.01529 0.01213 3.00130 R3 2.07333 -0.00101 0.00001 -0.00229 -0.00228 2.07104 R4 2.06624 -0.00006 0.00016 -0.00049 -0.00032 2.06592 R5 2.88499 0.00140 0.00063 0.00060 0.00131 2.88629 R6 2.07506 -0.00060 0.00017 -0.00205 -0.00188 2.07317 R7 2.07607 -0.00098 -0.00034 -0.00048 -0.00082 2.07525 R8 2.98917 0.00039 -0.00316 0.01529 0.01213 3.00130 R9 2.06624 -0.00006 0.00016 -0.00049 -0.00032 2.06592 R10 2.07333 -0.00101 0.00001 -0.00229 -0.00228 2.07104 R11 2.76436 0.00237 0.00213 -0.00167 0.00037 2.76473 R12 2.09529 -0.00408 -0.00009 -0.00971 -0.00980 2.08549 R13 2.06391 0.00000 0.00031 -0.00114 -0.00083 2.06307 R14 2.76436 0.00237 0.00213 -0.00167 0.00037 2.76473 R15 2.76519 -0.00022 0.00146 -0.00653 -0.00507 2.76012 R16 2.06391 0.00000 0.00031 -0.00114 -0.00083 2.06307 R17 2.09529 -0.00408 -0.00009 -0.00971 -0.00980 2.08549 R18 2.06755 -0.00020 0.00009 -0.00064 -0.00055 2.06700 R19 2.06755 -0.00020 0.00009 -0.00064 -0.00055 2.06700 R20 2.11089 -0.00287 -0.00116 -0.00149 -0.00265 2.10824 A1 1.94606 0.00076 -0.00005 -0.00617 -0.00620 1.93986 A2 1.94128 -0.00081 -0.00090 0.00334 0.00224 1.94352 A3 1.94789 0.00070 0.00019 0.00701 0.00736 1.95525 A4 1.89622 0.00016 -0.00045 0.00095 0.00058 1.89680 A5 1.85458 -0.00082 0.00193 -0.00791 -0.00603 1.84855 A6 1.87401 -0.00002 -0.00066 0.00251 0.00183 1.87584 A7 1.96309 -0.00022 -0.00161 0.00394 0.00184 1.96493 A8 1.92492 0.00030 -0.00036 -0.00041 -0.00054 1.92438 A9 1.89289 -0.00017 0.00131 -0.00206 -0.00068 1.89221 A10 1.92492 0.00030 -0.00036 -0.00041 -0.00054 1.92438 A11 1.89289 -0.00017 0.00131 -0.00206 -0.00068 1.89221 A12 1.86174 -0.00007 -0.00017 0.00076 0.00051 1.86226 A13 1.94606 0.00076 -0.00005 -0.00617 -0.00620 1.93986 A14 1.94789 0.00070 0.00019 0.00701 0.00736 1.95525 A15 1.94128 -0.00081 -0.00090 0.00334 0.00224 1.94352 A16 1.85458 -0.00082 0.00193 -0.00791 -0.00603 1.84855 A17 1.89622 0.00016 -0.00045 0.00095 0.00058 1.89680 A18 1.87401 -0.00002 -0.00066 0.00251 0.00183 1.87584 A19 1.93001 -0.00279 0.00327 -0.03921 -0.03643 1.89358 A20 1.83332 0.00162 0.00296 0.00160 0.00506 1.83838 A21 1.96070 -0.00098 0.00031 -0.01606 -0.01622 1.94448 A22 1.87070 0.00094 -0.00314 0.03459 0.03138 1.90208 A23 1.97801 0.00117 -0.00216 0.00395 0.00102 1.97904 A24 1.88225 0.00029 -0.00132 0.01986 0.01841 1.90065 A25 2.03510 0.00257 0.00279 -0.00467 -0.00282 2.03228 A26 2.12364 -0.00128 -0.00143 0.00198 0.00093 2.12457 A27 2.12364 -0.00128 -0.00143 0.00198 0.00093 2.12457 A28 1.93001 -0.00279 0.00327 -0.03921 -0.03643 1.89358 A29 1.96070 -0.00098 0.00031 -0.01606 -0.01622 1.94448 A30 1.83332 0.00162 0.00296 0.00160 0.00506 1.83838 A31 1.97801 0.00117 -0.00216 0.00395 0.00102 1.97904 A32 1.87070 0.00094 -0.00314 0.03459 0.03138 1.90208 A33 1.88225 0.00029 -0.00132 0.01986 0.01841 1.90065 A34 1.99078 -0.00076 -0.00105 -0.00201 -0.00303 1.98776 A35 1.99078 -0.00076 -0.00105 -0.00201 -0.00303 1.98776 A36 1.82909 -0.00141 0.00072 -0.00351 -0.00280 1.82629 A37 1.98240 -0.00057 -0.00251 0.00102 -0.00146 1.98094 A38 1.82283 0.00202 0.00244 0.00365 0.00609 1.82892 A39 1.82283 0.00202 0.00244 0.00365 0.00609 1.82892 D1 -0.90286 -0.00088 -0.00509 -0.00357 -0.00878 -0.91164 D2 1.25397 -0.00042 -0.00695 -0.00157 -0.00856 1.24542 D3 -2.99635 -0.00043 -0.00659 -0.00208 -0.00863 -3.00499 D4 1.21672 -0.00072 -0.00632 -0.00432 -0.01079 1.20593 D5 -2.90963 -0.00025 -0.00818 -0.00231 -0.01056 -2.92020 D6 -0.87678 -0.00026 -0.00782 -0.00282 -0.01064 -0.88742 D7 -2.97396 -0.00082 -0.00764 0.00588 -0.00189 -2.97584 D8 -0.81712 -0.00035 -0.00950 0.00788 -0.00166 -0.81878 D9 1.21573 -0.00036 -0.00914 0.00737 -0.00173 1.21400 D10 0.89541 0.00002 -0.00382 0.03487 0.03043 0.92584 D11 3.12441 -0.00145 -0.00380 -0.00431 -0.00807 3.11634 D12 -1.11730 -0.00064 -0.00342 0.01219 0.00857 -1.10873 D13 -1.25014 0.00043 -0.00235 0.03407 0.03127 -1.21886 D14 0.97887 -0.00104 -0.00233 -0.00511 -0.00722 0.97164 D15 3.02034 -0.00022 -0.00195 0.01139 0.00942 3.02975 D16 3.02144 0.00079 -0.00235 0.03474 0.03195 3.05339 D17 -1.03274 -0.00068 -0.00233 -0.00444 -0.00655 -1.03929 D18 1.00873 0.00014 -0.00195 0.01206 0.01009 1.01882 D19 0.90286 0.00088 0.00509 0.00357 0.00878 0.91164 D20 2.97396 0.00082 0.00764 -0.00588 0.00189 2.97584 D21 -1.21672 0.00072 0.00632 0.00432 0.01079 -1.20593 D22 -1.25397 0.00042 0.00695 0.00157 0.00856 -1.24542 D23 0.81712 0.00035 0.00950 -0.00788 0.00166 0.81878 D24 2.90963 0.00025 0.00818 0.00231 0.01056 2.92020 D25 2.99635 0.00043 0.00659 0.00208 0.00863 3.00499 D26 -1.21573 0.00036 0.00914 -0.00737 0.00173 -1.21400 D27 0.87678 0.00026 0.00782 0.00282 0.01064 0.88742 D28 -0.89541 -0.00002 0.00382 -0.03487 -0.03043 -0.92584 D29 1.11730 0.00064 0.00342 -0.01219 -0.00857 1.10873 D30 -3.12441 0.00145 0.00380 0.00431 0.00807 -3.11634 D31 -3.02144 -0.00079 0.00235 -0.03474 -0.03195 -3.05339 D32 -1.00873 -0.00014 0.00195 -0.01206 -0.01009 -1.01882 D33 1.03274 0.00068 0.00233 0.00444 0.00655 1.03929 D34 1.25014 -0.00043 0.00235 -0.03407 -0.03127 1.21886 D35 -3.02034 0.00022 0.00195 -0.01139 -0.00942 -3.02975 D36 -0.97887 0.00104 0.00233 0.00511 0.00722 -0.97164 D37 0.95645 0.00181 -0.01475 0.09866 0.08379 1.04023 D38 -2.14285 0.00150 -0.01310 0.11761 0.10429 -2.03857 D39 -1.03273 0.00078 -0.01812 0.09762 0.07985 -0.95288 D40 2.15116 0.00048 -0.01648 0.11656 0.10035 2.25151 D41 -3.10726 -0.00089 -0.01338 0.04775 0.03441 -3.07285 D42 0.07663 -0.00119 -0.01174 0.06670 0.05491 0.13154 D43 -0.95645 -0.00181 0.01475 -0.09866 -0.08379 -1.04023 D44 3.10726 0.00089 0.01338 -0.04775 -0.03441 3.07285 D45 1.03273 -0.00078 0.01812 -0.09762 -0.07985 0.95288 D46 2.14285 -0.00150 0.01310 -0.11761 -0.10429 2.03857 D47 -0.07663 0.00119 0.01174 -0.06670 -0.05491 -0.13154 D48 -2.15116 -0.00048 0.01648 -0.11656 -0.10035 -2.25151 D49 0.38979 0.00141 0.00206 -0.00875 -0.00669 0.38311 D50 2.70736 -0.00100 -0.00364 -0.01132 -0.01498 2.69238 D51 -1.59301 0.00021 -0.00079 -0.01003 -0.01084 -1.60385 D52 -2.70736 0.00100 0.00364 0.01132 0.01498 -2.69238 D53 -0.38979 -0.00141 -0.00206 0.00875 0.00669 -0.38311 D54 1.59301 -0.00021 0.00079 0.01003 0.01084 1.60385 Item Value Threshold Converged? Maximum Force 0.004080 0.000450 NO RMS Force 0.001163 0.000300 NO Maximum Displacement 0.186649 0.001800 NO RMS Displacement 0.052536 0.001200 NO Predicted change in Energy=-7.055448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051470 0.059256 -0.037695 2 6 0 0.083460 -0.114179 1.479450 3 6 0 1.485423 0.059256 2.060185 4 6 0 2.139274 1.424919 1.580720 5 6 0 2.071675 1.484315 0.120456 6 6 0 0.735641 1.424919 -0.472802 7 1 0 0.737854 1.541454 -1.558294 8 1 0 0.110352 2.218811 -0.029330 9 6 0 3.277157 1.519022 -0.703521 10 1 0 4.166876 1.125371 -0.203660 11 1 0 3.134507 1.125371 -1.714021 12 1 0 3.488682 2.604833 -0.848103 13 1 0 1.499010 2.218811 2.002285 14 1 0 3.151470 1.541454 1.972839 15 1 0 1.474633 0.099357 3.152633 16 1 0 2.143593 -0.766770 1.767613 17 1 0 -0.614507 0.584975 1.956528 18 1 0 -0.269190 -1.125872 1.720495 19 1 0 0.563075 -0.766770 -0.544694 20 1 0 -0.970322 0.099357 -0.424349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527362 0.000000 3 C 2.541126 1.527362 0.000000 4 C 2.973757 2.570107 1.588220 0.000000 5 C 2.477303 2.890510 2.477303 1.463034 0.000000 6 C 1.588220 2.570107 2.973757 2.487396 1.463034 7 H 2.231648 3.520972 3.981100 3.439618 2.144888 8 H 2.160374 2.778485 3.304628 2.709068 2.099693 9 C 3.602679 4.199097 3.602679 2.553702 1.460592 10 H 4.254493 4.587334 3.667667 2.717520 2.150293 11 H 3.667667 4.587334 4.254493 3.454785 2.150293 12 H 4.353292 4.940250 4.353292 3.018656 2.049775 13 H 3.304628 2.778485 2.160374 1.103594 2.099693 14 H 3.981100 3.520972 2.231648 1.091732 2.144888 15 H 3.493594 2.186436 1.093238 2.160966 3.386542 16 H 2.884170 2.180152 1.095950 2.199647 2.790283 17 H 2.167217 1.097076 2.167217 2.903455 3.375729 18 H 2.144431 1.098175 2.144431 3.510950 3.853940 19 H 1.095950 2.180152 2.884170 3.435883 2.790283 20 H 1.093238 2.186436 3.493594 3.930268 3.386542 6 7 8 9 10 6 C 0.000000 7 H 1.091732 0.000000 8 H 1.103594 1.786142 0.000000 9 C 2.553702 2.679404 3.312537 0.000000 10 H 3.454785 3.710304 4.204925 1.093810 0.000000 11 H 2.717520 2.437483 3.630333 1.093810 1.829474 12 H 3.018656 3.033513 3.497502 1.115631 1.750446 13 H 2.709068 3.703497 2.460859 3.312537 3.630333 14 H 3.439618 4.277201 3.703497 2.679404 2.437483 15 H 3.930268 4.981498 4.059340 4.487145 4.423300 16 H 3.435883 4.285518 4.034448 3.551945 3.399969 17 H 2.903455 3.885577 2.671792 4.805555 5.274473 18 H 3.510950 4.345023 3.793790 5.044591 5.333774 19 H 2.199647 2.527020 3.063372 3.551945 4.084591 20 H 2.160966 2.506659 2.411635 4.487145 5.243302 11 12 13 14 15 11 H 0.000000 12 H 1.750446 0.000000 13 H 4.204925 3.497502 0.000000 14 H 3.710304 3.033513 1.786142 0.000000 15 H 5.243302 5.132222 2.411635 2.506659 0.000000 16 H 4.084591 4.474253 3.063372 2.527020 1.765210 17 H 5.274473 5.364881 2.671792 3.885577 2.455810 18 H 5.333774 5.885360 3.793790 4.345023 2.567709 19 H 3.399969 4.474253 4.034448 4.285518 3.905297 20 H 4.423300 5.132222 4.059340 4.981498 4.332737 16 17 18 19 20 16 H 0.000000 17 H 3.077340 0.000000 18 H 2.439815 1.761236 0.000000 19 H 2.800858 3.077340 2.439815 0.000000 20 H 3.905297 2.455810 2.567709 1.765210 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277505 -1.060791 1.270563 2 6 0 0.902547 -1.633351 -0.000000 3 6 0 0.277505 -1.060791 -1.270563 4 6 0 0.277505 0.527202 -1.243698 5 6 0 -0.352846 0.970307 0.000000 6 6 0 0.277505 0.527202 1.243698 7 1 0 -0.191379 0.940936 2.138600 8 1 0 1.341792 0.818809 1.230430 9 6 0 -1.590880 1.745293 0.000000 10 1 0 -2.180871 1.637646 -0.914737 11 1 0 -2.180871 1.637646 0.914737 12 1 0 -1.257129 2.809832 0.000000 13 1 0 1.341792 0.818809 -1.230430 14 1 0 -0.191379 0.940936 -2.138600 15 1 0 0.835786 -1.345437 -2.166369 16 1 0 -0.753295 -1.409634 -1.400429 17 1 0 1.986398 -1.463514 -0.000000 18 1 0 0.753628 -2.721382 -0.000000 19 1 0 -0.753295 -1.409634 1.400429 20 1 0 0.835786 -1.345437 2.166369 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9614242 2.3546014 1.7217125 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.1585108769 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.39D-03 NBF= 79 52 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 79 52 Initial guess from the checkpoint file: "/scratch/webmo-13362/509365/Gau-4225.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999769 -0.000000 0.000000 -0.021499 Ang= -2.46 deg. 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') 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') ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=56140406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.300728507 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002232883 -0.001659603 -0.000877272 2 6 -0.000784634 -0.001480154 0.000536316 3 6 0.001628225 -0.001659603 -0.001761890 4 6 -0.001900109 0.007294606 0.004273042 5 6 -0.002695277 -0.002514884 0.001842288 6 6 -0.004671345 0.007294606 0.000218708 7 1 0.000582126 -0.001562891 -0.000467757 8 1 0.001689531 -0.001804158 -0.001233054 9 6 0.003187763 0.004629574 -0.002178914 10 1 -0.000391211 -0.001850735 -0.000613315 11 1 0.000429386 -0.001850735 0.000587222 12 1 -0.001570679 -0.001960784 0.001073598 13 1 0.001762409 -0.001804158 -0.001126432 14 1 0.000647217 -0.001562891 -0.000372529 15 1 0.000329437 -0.000529280 0.000136796 16 1 -0.000339157 0.000117972 -0.000097612 17 1 0.000417074 0.000485607 -0.000285080 18 1 -0.000513600 0.000828818 0.000351058 19 1 -0.000032211 0.000117972 0.000351451 20 1 -0.000007828 -0.000529280 -0.000356624 ------------------------------------------------------------------- Cartesian Forces: Max 0.007294606 RMS 0.002093205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002750732 RMS 0.000910648 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.17D-03 DEPred=-7.06D-04 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 3.1791D+00 9.1249D-01 Trust test= 1.66D+00 RLast= 3.04D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00230 0.00443 0.00487 0.01441 Eigenvalues --- 0.02148 0.02571 0.03389 0.03878 0.04180 Eigenvalues --- 0.04720 0.04917 0.05157 0.05448 0.06186 Eigenvalues --- 0.06415 0.06731 0.07628 0.07717 0.07993 Eigenvalues --- 0.08074 0.08281 0.08468 0.08470 0.09316 Eigenvalues --- 0.12103 0.12300 0.15674 0.16000 0.16185 Eigenvalues --- 0.16232 0.16526 0.21117 0.24927 0.25823 Eigenvalues --- 0.26830 0.27791 0.27891 0.28521 0.29321 Eigenvalues --- 0.30294 0.31607 0.31899 0.31904 0.31942 Eigenvalues --- 0.31960 0.31962 0.32050 0.32094 0.32106 Eigenvalues --- 0.32242 0.32282 0.32598 0.36160 RFO step: Lambda=-8.66621070D-04 EMin= 8.67225166D-04 Quartic linear search produced a step of 1.86008. Iteration 1 RMS(Cart)= 0.09345942 RMS(Int)= 0.00379300 Iteration 2 RMS(Cart)= 0.00612601 RMS(Int)= 0.00163702 Iteration 3 RMS(Cart)= 0.00001398 RMS(Int)= 0.00163700 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00163700 ClnCor: largest displacement from symmetrization is 2.75D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88629 0.00063 0.00243 -0.00332 -0.00068 2.88562 R2 3.00130 0.00093 0.02256 0.00165 0.02421 3.02551 R3 2.07104 -0.00027 -0.00425 0.00220 -0.00205 2.06899 R4 2.06592 0.00011 -0.00060 0.00112 0.00052 2.06644 R5 2.88629 0.00063 0.00243 -0.00332 -0.00068 2.88562 R6 2.07317 -0.00008 -0.00350 0.00206 -0.00144 2.07173 R7 2.07525 -0.00052 -0.00153 -0.00073 -0.00227 2.07298 R8 3.00130 0.00093 0.02256 0.00165 0.02421 3.02551 R9 2.06592 0.00011 -0.00060 0.00112 0.00052 2.06644 R10 2.07104 -0.00027 -0.00425 0.00220 -0.00205 2.06899 R11 2.76473 0.00102 0.00069 0.00020 0.00067 2.76541 R12 2.08549 -0.00275 -0.01823 -0.00446 -0.02269 2.06280 R13 2.06307 0.00030 -0.00155 0.00248 0.00093 2.06401 R14 2.76473 0.00102 0.00069 0.00020 0.00067 2.76541 R15 2.76012 0.00198 -0.00943 0.02126 0.01183 2.77195 R16 2.06307 0.00030 -0.00155 0.00248 0.00093 2.06401 R17 2.08549 -0.00275 -0.01823 -0.00446 -0.02269 2.06280 R18 2.06700 0.00007 -0.00102 0.00126 0.00024 2.06724 R19 2.06700 0.00007 -0.00102 0.00126 0.00024 2.06724 R20 2.10824 -0.00235 -0.00492 -0.00858 -0.01351 2.09473 A1 1.93986 0.00100 -0.01153 0.00237 -0.00964 1.93023 A2 1.94352 -0.00085 0.00417 -0.00509 -0.00185 1.94167 A3 1.95525 0.00023 0.01368 -0.00385 0.01094 1.96618 A4 1.89680 0.00022 0.00108 0.00756 0.00919 1.90599 A5 1.84855 -0.00066 -0.01122 0.00377 -0.00760 1.84094 A6 1.87584 0.00005 0.00340 -0.00420 -0.00090 1.87494 A7 1.96493 -0.00086 0.00342 -0.02071 -0.02127 1.94366 A8 1.92438 0.00043 -0.00100 -0.00002 0.00042 1.92480 A9 1.89221 0.00010 -0.00126 0.01082 0.01044 1.90265 A10 1.92438 0.00043 -0.00100 -0.00002 0.00042 1.92480 A11 1.89221 0.00010 -0.00126 0.01082 0.01044 1.90265 A12 1.86226 -0.00019 0.00095 0.00068 0.00100 1.86326 A13 1.93986 0.00100 -0.01153 0.00237 -0.00964 1.93023 A14 1.95525 0.00023 0.01368 -0.00385 0.01094 1.96618 A15 1.94352 -0.00085 0.00417 -0.00509 -0.00185 1.94167 A16 1.84855 -0.00066 -0.01122 0.00377 -0.00760 1.84094 A17 1.89680 0.00022 0.00108 0.00756 0.00919 1.90599 A18 1.87584 0.00005 0.00340 -0.00420 -0.00090 1.87494 A19 1.89358 -0.00243 -0.06777 -0.00968 -0.08053 1.81305 A20 1.83838 0.00163 0.00941 0.02280 0.03514 1.87352 A21 1.94448 -0.00064 -0.03016 -0.00537 -0.03895 1.90553 A22 1.90208 0.00050 0.05837 -0.00045 0.05765 1.95973 A23 1.97904 0.00093 0.00190 -0.00756 -0.01119 1.96785 A24 1.90065 0.00009 0.03424 0.00263 0.03637 1.93702 A25 2.03228 0.00239 -0.00525 0.02129 0.01026 2.04254 A26 2.12457 -0.00120 0.00173 -0.01118 -0.00746 2.11711 A27 2.12457 -0.00120 0.00173 -0.01118 -0.00746 2.11711 A28 1.89358 -0.00243 -0.06777 -0.00968 -0.08053 1.81305 A29 1.94448 -0.00064 -0.03016 -0.00537 -0.03895 1.90553 A30 1.83838 0.00163 0.00941 0.02280 0.03514 1.87352 A31 1.97904 0.00093 0.00190 -0.00756 -0.01119 1.96785 A32 1.90208 0.00050 0.05837 -0.00045 0.05765 1.95973 A33 1.90065 0.00009 0.03424 0.00263 0.03637 1.93702 A34 1.98776 -0.00016 -0.00563 -0.00026 -0.00611 1.98164 A35 1.98776 -0.00016 -0.00563 -0.00026 -0.00611 1.98164 A36 1.82629 -0.00142 -0.00520 -0.00281 -0.00800 1.81828 A37 1.98094 -0.00099 -0.00271 -0.01949 -0.02254 1.95841 A38 1.82892 0.00153 0.01134 0.01384 0.02518 1.85410 A39 1.82892 0.00153 0.01134 0.01384 0.02518 1.85410 D1 -0.91164 -0.00076 -0.01634 -0.04043 -0.05735 -0.96899 D2 1.24542 -0.00049 -0.01592 -0.05536 -0.07151 1.17390 D3 -3.00499 -0.00042 -0.01605 -0.04830 -0.06398 -3.06896 D4 1.20593 -0.00037 -0.02007 -0.03265 -0.05357 1.15236 D5 -2.92020 -0.00010 -0.01965 -0.04758 -0.06773 -2.98792 D6 -0.88742 -0.00003 -0.01979 -0.04052 -0.06019 -0.94760 D7 -2.97584 -0.00075 -0.00351 -0.04424 -0.04843 -3.02428 D8 -0.81878 -0.00048 -0.00309 -0.05918 -0.06259 -0.88138 D9 1.21400 -0.00041 -0.00323 -0.05212 -0.05506 1.15894 D10 0.92584 -0.00001 0.05660 0.00753 0.05997 0.98581 D11 3.11634 -0.00101 -0.01501 -0.01280 -0.02724 3.08910 D12 -1.10873 -0.00027 0.01595 0.00099 0.01578 -1.09295 D13 -1.21886 0.00025 0.05817 0.00724 0.06239 -1.15647 D14 0.97164 -0.00075 -0.01344 -0.01309 -0.02482 0.94682 D15 3.02975 -0.00001 0.01752 0.00069 0.01821 3.04796 D16 3.05339 0.00043 0.05943 0.00660 0.06299 3.11638 D17 -1.03929 -0.00058 -0.01218 -0.01373 -0.02422 -1.06351 D18 1.01882 0.00017 0.01878 0.00006 0.01880 1.03763 D19 0.91164 0.00076 0.01634 0.04043 0.05735 0.96899 D20 2.97584 0.00075 0.00351 0.04424 0.04843 3.02428 D21 -1.20593 0.00037 0.02007 0.03265 0.05357 -1.15236 D22 -1.24542 0.00049 0.01592 0.05536 0.07151 -1.17390 D23 0.81878 0.00048 0.00309 0.05918 0.06259 0.88138 D24 2.92020 0.00010 0.01965 0.04758 0.06773 2.98792 D25 3.00499 0.00042 0.01605 0.04830 0.06398 3.06896 D26 -1.21400 0.00041 0.00323 0.05212 0.05506 -1.15894 D27 0.88742 0.00003 0.01979 0.04052 0.06019 0.94760 D28 -0.92584 0.00001 -0.05660 -0.00753 -0.05997 -0.98581 D29 1.10873 0.00027 -0.01595 -0.00099 -0.01578 1.09295 D30 -3.11634 0.00101 0.01501 0.01280 0.02724 -3.08910 D31 -3.05339 -0.00043 -0.05943 -0.00660 -0.06299 -3.11638 D32 -1.01882 -0.00017 -0.01878 -0.00006 -0.01880 -1.03763 D33 1.03929 0.00058 0.01218 0.01373 0.02422 1.06351 D34 1.21886 -0.00025 -0.05817 -0.00724 -0.06239 1.15647 D35 -3.02975 0.00001 -0.01752 -0.00069 -0.01821 -3.04796 D36 -0.97164 0.00075 0.01344 0.01309 0.02482 -0.94682 D37 1.04023 0.00128 0.15585 -0.02131 0.13303 1.17326 D38 -2.03857 0.00140 0.19398 -0.00209 0.19027 -1.84830 D39 -0.95288 0.00038 0.14852 -0.04285 0.10738 -0.84550 D40 2.25151 0.00050 0.18665 -0.02364 0.16462 2.41612 D41 -3.07285 -0.00072 0.06401 -0.04084 0.02365 -3.04920 D42 0.13154 -0.00059 0.10214 -0.02163 0.08089 0.21243 D43 -1.04023 -0.00128 -0.15585 0.02131 -0.13303 -1.17326 D44 3.07285 0.00072 -0.06401 0.04084 -0.02365 3.04920 D45 0.95288 -0.00038 -0.14852 0.04285 -0.10738 0.84550 D46 2.03857 -0.00140 -0.19398 0.00209 -0.19027 1.84830 D47 -0.13154 0.00059 -0.10214 0.02163 -0.08089 -0.21243 D48 -2.25151 -0.00050 -0.18665 0.02364 -0.16462 -2.41612 D49 0.38311 0.00090 -0.01244 0.00518 -0.00721 0.37589 D50 2.69238 -0.00090 -0.02787 -0.02426 -0.05185 2.64053 D51 -1.60385 -0.00000 -0.02016 -0.00954 -0.02953 -1.63338 D52 -2.69238 0.00090 0.02787 0.02426 0.05185 -2.64053 D53 -0.38311 -0.00090 0.01244 -0.00518 0.00721 -0.37589 D54 1.60385 0.00000 0.02016 0.00954 0.02953 1.63338 Item Value Threshold Converged? Maximum Force 0.002751 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.332976 0.001800 NO RMS Displacement 0.096069 0.001200 NO Predicted change in Energy=-1.842019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105433 0.083458 -0.063216 2 6 0 0.127190 -0.123358 1.449559 3 6 0 1.528797 0.083458 2.019173 4 6 0 2.092335 1.527317 1.617940 5 6 0 2.019040 1.539047 0.156433 6 6 0 0.683917 1.527317 -0.442583 7 1 0 0.707825 1.629979 -1.529710 8 1 0 0.022502 2.270974 0.005819 9 6 0 3.225438 1.411373 -0.668169 10 1 0 4.066566 0.949168 -0.143224 11 1 0 3.041771 0.949168 -1.642505 12 1 0 3.525991 2.458367 -0.873605 13 1 0 1.434360 2.270974 2.071374 14 1 0 3.113933 1.629979 1.990438 15 1 0 1.547466 0.056313 3.112191 16 1 0 2.220467 -0.685616 1.660225 17 1 0 -0.584491 0.553974 1.936010 18 1 0 -0.203265 -1.144699 1.675433 19 1 0 0.691048 -0.685616 -0.577324 20 1 0 -0.906192 0.056313 -0.477524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527002 0.000000 3 C 2.522362 1.527002 0.000000 4 C 2.976373 2.571941 1.601029 0.000000 5 C 2.414307 2.831054 2.414307 1.463391 0.000000 6 C 1.601029 2.571941 2.976373 2.495876 1.463391 7 H 2.214770 3.505335 3.957309 3.440219 2.137903 8 H 2.190175 2.797887 3.332828 2.726934 2.131799 9 C 3.444381 4.054542 3.444381 2.554145 1.466855 10 H 4.055420 4.382460 3.444661 2.708052 2.151770 11 H 3.444661 4.382460 4.055420 3.444733 2.151770 12 H 4.242304 4.859450 4.242304 3.021592 2.043778 13 H 3.332828 2.797887 2.190175 1.091586 2.131799 14 H 3.957309 3.505335 2.214770 1.092225 2.137903 15 H 3.487607 2.194039 1.093514 2.166454 3.340267 16 H 2.834625 2.177688 1.094864 2.217043 2.692785 17 H 2.166630 1.096313 2.166630 2.866001 3.303882 18 H 2.150945 1.096976 2.150945 3.523174 3.801118 19 H 1.094864 2.177688 2.834625 3.417582 2.692785 20 H 1.093514 2.194039 3.487607 3.942840 3.340267 6 7 8 9 10 6 C 0.000000 7 H 1.092225 0.000000 8 H 1.091586 1.799553 0.000000 9 C 2.554145 2.669909 3.384076 0.000000 10 H 3.444733 3.696889 4.257210 1.093937 0.000000 11 H 2.708052 2.433830 3.685122 1.093937 1.816053 12 H 3.021592 3.009778 3.617034 1.108482 1.761636 13 H 2.726934 3.729146 2.501971 3.384076 3.685122 14 H 3.440219 4.263894 3.729146 2.669909 2.433830 15 H 3.942840 4.972792 4.108501 4.352344 4.211981 16 H 3.417582 4.222055 4.038507 3.290707 3.055001 17 H 2.866001 3.852153 2.653708 4.693872 5.109963 18 H 3.523174 4.336112 3.808596 4.876677 5.091488 19 H 2.217043 2.503857 3.086816 3.290707 3.775591 20 H 2.166454 2.487684 2.449656 4.352344 5.063326 11 12 13 14 15 11 H 0.000000 12 H 1.761636 0.000000 13 H 4.257210 3.617034 0.000000 14 H 3.696889 3.009778 1.799553 0.000000 15 H 5.063326 5.056777 2.449656 2.487684 0.000000 16 H 3.775591 4.243739 3.086816 2.503857 1.763971 17 H 5.109963 5.330733 2.653708 3.852153 2.485217 18 H 5.091488 5.778152 3.808596 4.336112 2.563544 19 H 3.055001 4.243739 4.038507 4.222055 3.859589 20 H 4.211981 5.056777 4.108501 4.972792 4.348159 16 17 18 19 20 16 H 0.000000 17 H 3.079031 0.000000 18 H 2.466874 1.760320 0.000000 19 H 2.710304 3.079031 2.466874 0.000000 20 H 3.859589 2.485217 2.563544 1.763971 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314124 -0.997425 1.261181 2 6 0 0.978457 -1.544983 -0.000000 3 6 0 0.314124 -0.997425 -1.261181 4 6 0 0.314124 0.603549 -1.247938 5 6 0 -0.370026 0.944286 0.000000 6 6 0 0.314124 0.603549 1.247938 7 1 0 -0.212584 0.969693 2.131947 8 1 0 1.356059 0.929006 1.250986 9 6 0 -1.743065 1.460450 0.000000 10 1 0 -2.301858 1.215629 -0.908026 11 1 0 -2.301858 1.215629 0.908026 12 1 0 -1.619069 2.561976 0.000000 13 1 0 1.356059 0.929006 -1.250986 14 1 0 -0.212584 0.969693 -2.131947 15 1 0 0.844755 -1.281714 -2.174079 16 1 0 -0.715793 -1.356822 -1.355152 17 1 0 2.048527 -1.306545 -0.000000 18 1 0 0.898207 -2.639020 -0.000000 19 1 0 -0.715793 -1.356822 1.355152 20 1 0 0.844755 -1.281714 2.174079 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8098665 2.4592547 1.8155280 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.8631767448 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.40D-03 NBF= 79 52 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 79 52 Initial guess from the checkpoint file: "/scratch/webmo-13362/509365/Gau-4225.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999082 0.000000 -0.000000 -0.042842 Ang= -4.91 deg. 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') 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') ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=56140406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.302147081 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001071305 0.000273402 0.001092758 2 6 0.000584187 -0.000207661 -0.000399306 3 6 -0.001407192 0.000273402 0.000601355 4 6 0.004780900 -0.002808735 -0.002994580 5 6 -0.004113216 0.002717160 0.002811484 6 6 0.004526273 -0.002808735 -0.003367101 7 1 -0.000949520 0.001109847 0.000000987 8 1 -0.001193108 0.000972264 0.001408479 9 6 -0.000035523 -0.001834601 0.000024281 10 1 0.000093363 0.000074649 -0.000104050 11 1 0.000130850 0.000074649 -0.000049206 12 1 0.000368335 0.000408385 -0.000251766 13 1 -0.001745591 0.000972264 0.000600193 14 1 -0.000345724 0.001109847 0.000884344 15 1 0.000111191 -0.000126941 0.000354716 16 1 0.000412476 -0.000088822 -0.000285667 17 1 -0.000150412 0.000270599 0.000102810 18 1 -0.000121811 -0.000165207 0.000083261 19 1 0.000415950 -0.000088822 -0.000280583 20 1 -0.000290125 -0.000126941 -0.000232411 ------------------------------------------------------------------- Cartesian Forces: Max 0.004780900 RMS 0.001498604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001963977 RMS 0.000460736 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.42D-03 DEPred=-1.84D-03 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 5.79D-01 DXNew= 3.1791D+00 1.7363D+00 Trust test= 7.70D-01 RLast= 5.79D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00230 0.00488 0.00518 0.01551 Eigenvalues --- 0.02276 0.02673 0.03924 0.04012 0.04655 Eigenvalues --- 0.04714 0.04896 0.05216 0.05511 0.06328 Eigenvalues --- 0.06407 0.06646 0.07102 0.07627 0.07723 Eigenvalues --- 0.07824 0.07993 0.08082 0.08363 0.08824 Eigenvalues --- 0.11907 0.11979 0.14924 0.15817 0.16000 Eigenvalues --- 0.16101 0.16469 0.20828 0.24742 0.25785 Eigenvalues --- 0.26577 0.27735 0.27783 0.28519 0.29416 Eigenvalues --- 0.30274 0.31754 0.31904 0.31924 0.31942 Eigenvalues --- 0.31961 0.32001 0.32049 0.32094 0.32106 Eigenvalues --- 0.32248 0.32282 0.32687 0.36610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-5.20941079D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.44512 -0.44512 Iteration 1 RMS(Cart)= 0.07652121 RMS(Int)= 0.00202363 Iteration 2 RMS(Cart)= 0.00293745 RMS(Int)= 0.00068871 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00068871 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068871 ClnCor: largest displacement from symmetrization is 3.76D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88562 0.00010 -0.00030 0.00049 0.00036 2.88597 R2 3.02551 0.00039 0.01077 0.00565 0.01642 3.04192 R3 2.06899 0.00042 -0.00091 0.00134 0.00042 2.06942 R4 2.06644 0.00036 0.00023 0.00058 0.00081 2.06725 R5 2.88562 0.00010 -0.00030 0.00049 0.00036 2.88597 R6 2.07173 0.00031 -0.00064 0.00031 -0.00033 2.07140 R7 2.07298 0.00021 -0.00101 0.00309 0.00208 2.07507 R8 3.02551 0.00039 0.01077 0.00565 0.01642 3.04192 R9 2.06644 0.00036 0.00023 0.00058 0.00081 2.06725 R10 2.06899 0.00042 -0.00091 0.00134 0.00042 2.06942 R11 2.76541 -0.00105 0.00030 -0.01047 -0.01034 2.75507 R12 2.06280 0.00196 -0.01010 0.01277 0.00267 2.06546 R13 2.06401 0.00008 0.00041 -0.00142 -0.00100 2.06300 R14 2.76541 -0.00105 0.00030 -0.01047 -0.01034 2.75507 R15 2.77195 0.00078 0.00527 -0.01068 -0.00541 2.76654 R16 2.06401 0.00008 0.00041 -0.00142 -0.00100 2.06300 R17 2.06280 0.00196 -0.01010 0.01277 0.00267 2.06546 R18 2.06724 -0.00001 0.00011 -0.00040 -0.00029 2.06695 R19 2.06724 -0.00001 0.00011 -0.00040 -0.00029 2.06695 R20 2.09473 0.00053 -0.00601 0.01178 0.00576 2.10049 A1 1.93023 -0.00000 -0.00429 -0.00085 -0.00554 1.92468 A2 1.94167 0.00003 -0.00082 0.00555 0.00430 1.94597 A3 1.96618 0.00011 0.00487 0.00026 0.00570 1.97188 A4 1.90599 -0.00021 0.00409 -0.00710 -0.00269 1.90330 A5 1.84094 0.00007 -0.00338 -0.00328 -0.00667 1.83427 A6 1.87494 -0.00001 -0.00040 0.00481 0.00431 1.87925 A7 1.94366 0.00007 -0.00947 0.02129 0.00987 1.95353 A8 1.92480 -0.00003 0.00019 -0.00216 -0.00130 1.92350 A9 1.90265 -0.00001 0.00465 -0.00927 -0.00417 1.89848 A10 1.92480 -0.00003 0.00019 -0.00216 -0.00130 1.92350 A11 1.90265 -0.00001 0.00465 -0.00927 -0.00417 1.89848 A12 1.86326 0.00002 0.00045 0.00042 0.00054 1.86380 A13 1.93023 -0.00000 -0.00429 -0.00085 -0.00554 1.92468 A14 1.96618 0.00011 0.00487 0.00026 0.00570 1.97188 A15 1.94167 0.00003 -0.00082 0.00555 0.00430 1.94597 A16 1.84094 0.00007 -0.00338 -0.00328 -0.00667 1.83427 A17 1.90599 -0.00021 0.00409 -0.00710 -0.00269 1.90330 A18 1.87494 -0.00001 -0.00040 0.00481 0.00431 1.87925 A19 1.81305 -0.00006 -0.03585 0.00392 -0.03339 1.77965 A20 1.87352 -0.00039 0.01564 -0.03738 -0.02063 1.85288 A21 1.90553 0.00042 -0.01734 0.01963 0.00152 1.90705 A22 1.95973 -0.00049 0.02566 -0.00745 0.01738 1.97711 A23 1.96785 0.00075 -0.00498 0.02665 0.01993 1.98778 A24 1.93702 -0.00024 0.01619 -0.00705 0.00864 1.94566 A25 2.04254 0.00128 0.00457 -0.01498 -0.01382 2.02872 A26 2.11711 -0.00066 -0.00332 0.00579 0.00312 2.12023 A27 2.11711 -0.00066 -0.00332 0.00579 0.00312 2.12023 A28 1.81305 -0.00006 -0.03585 0.00392 -0.03339 1.77965 A29 1.90553 0.00042 -0.01734 0.01963 0.00152 1.90705 A30 1.87352 -0.00039 0.01564 -0.03738 -0.02063 1.85288 A31 1.96785 0.00075 -0.00498 0.02665 0.01993 1.98778 A32 1.95973 -0.00049 0.02566 -0.00745 0.01738 1.97711 A33 1.93702 -0.00024 0.01619 -0.00705 0.00864 1.94566 A34 1.98164 0.00011 -0.00272 0.00447 0.00164 1.98329 A35 1.98164 0.00011 -0.00272 0.00447 0.00164 1.98329 A36 1.81828 0.00036 -0.00356 0.00532 0.00176 1.82005 A37 1.95841 -0.00014 -0.01003 0.01850 0.00830 1.96671 A38 1.85410 -0.00024 0.01121 -0.01907 -0.00786 1.84625 A39 1.85410 -0.00024 0.01121 -0.01907 -0.00786 1.84625 D1 -0.96899 0.00012 -0.02553 0.04226 0.01648 -0.95252 D2 1.17390 0.00011 -0.03183 0.05269 0.02075 1.19466 D3 -3.06896 0.00010 -0.02848 0.04649 0.01822 -3.05074 D4 1.15236 -0.00013 -0.02384 0.03643 0.01217 1.16453 D5 -2.98792 -0.00014 -0.03015 0.04686 0.01645 -2.97148 D6 -0.94760 -0.00015 -0.02679 0.04066 0.01391 -0.93369 D7 -3.02428 -0.00004 -0.02156 0.04679 0.02494 -2.99934 D8 -0.88138 -0.00005 -0.02786 0.05722 0.02921 -0.85216 D9 1.15894 -0.00006 -0.02451 0.05102 0.02668 1.18563 D10 0.98581 -0.00074 0.02669 -0.01053 0.01451 1.00031 D11 3.08910 0.00030 -0.01213 0.03239 0.02028 3.10938 D12 -1.09295 0.00003 0.00703 0.01312 0.01946 -1.07348 D13 -1.15647 -0.00064 0.02777 -0.01216 0.01453 -1.14194 D14 0.94682 0.00040 -0.01105 0.03076 0.02030 0.96712 D15 3.04796 0.00013 0.00810 0.01149 0.01949 3.06745 D16 3.11638 -0.00057 0.02804 -0.01271 0.01421 3.13059 D17 -1.06351 0.00048 -0.01078 0.03021 0.01998 -1.04353 D18 1.03763 0.00020 0.00837 0.01094 0.01917 1.05679 D19 0.96899 -0.00012 0.02553 -0.04226 -0.01648 0.95252 D20 3.02428 0.00004 0.02156 -0.04679 -0.02494 2.99934 D21 -1.15236 0.00013 0.02384 -0.03643 -0.01217 -1.16453 D22 -1.17390 -0.00011 0.03183 -0.05269 -0.02075 -1.19466 D23 0.88138 0.00005 0.02786 -0.05722 -0.02921 0.85216 D24 2.98792 0.00014 0.03015 -0.04686 -0.01645 2.97148 D25 3.06896 -0.00010 0.02848 -0.04649 -0.01822 3.05074 D26 -1.15894 0.00006 0.02451 -0.05102 -0.02668 -1.18563 D27 0.94760 0.00015 0.02679 -0.04066 -0.01391 0.93369 D28 -0.98581 0.00074 -0.02669 0.01053 -0.01451 -1.00031 D29 1.09295 -0.00003 -0.00703 -0.01312 -0.01946 1.07348 D30 -3.08910 -0.00030 0.01213 -0.03239 -0.02028 -3.10938 D31 -3.11638 0.00057 -0.02804 0.01271 -0.01421 -3.13059 D32 -1.03763 -0.00020 -0.00837 -0.01094 -0.01917 -1.05679 D33 1.06351 -0.00048 0.01078 -0.03021 -0.01998 1.04353 D34 1.15647 0.00064 -0.02777 0.01216 -0.01453 1.14194 D35 -3.04796 -0.00013 -0.00810 -0.01149 -0.01949 -3.06745 D36 -0.94682 -0.00040 0.01105 -0.03076 -0.02030 -0.96712 D37 1.17326 -0.00042 0.05921 0.02626 0.08488 1.25814 D38 -1.84830 -0.00008 0.08469 0.05752 0.14144 -1.70686 D39 -0.84550 0.00030 0.04780 0.07159 0.12029 -0.72521 D40 2.41612 0.00065 0.07328 0.10285 0.17684 2.59297 D41 -3.04920 0.00042 0.01053 0.06553 0.07608 -2.97312 D42 0.21243 0.00076 0.03601 0.09680 0.13264 0.34507 D43 -1.17326 0.00042 -0.05921 -0.02626 -0.08488 -1.25814 D44 3.04920 -0.00042 -0.01053 -0.06553 -0.07608 2.97312 D45 0.84550 -0.00030 -0.04780 -0.07159 -0.12029 0.72521 D46 1.84830 0.00008 -0.08469 -0.05752 -0.14144 1.70686 D47 -0.21243 -0.00076 -0.03601 -0.09680 -0.13264 -0.34507 D48 -2.41612 -0.00065 -0.07328 -0.10285 -0.17684 -2.59297 D49 0.37589 -0.00012 -0.00321 -0.03441 -0.03786 0.33804 D50 2.64053 -0.00010 -0.02308 0.00039 -0.02281 2.61772 D51 -1.63338 -0.00011 -0.01314 -0.01701 -0.03033 -1.66371 D52 -2.64053 0.00010 0.02308 -0.00039 0.02281 -2.61772 D53 -0.37589 0.00012 0.00321 0.03441 0.03786 -0.33804 D54 1.63338 0.00011 0.01314 0.01701 0.03033 1.66371 Item Value Threshold Converged? Maximum Force 0.001964 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.259039 0.001800 NO RMS Displacement 0.077002 0.001200 NO Predicted change in Energy=-3.050028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132929 0.110333 -0.087328 2 6 0 0.172652 -0.141191 1.418485 3 6 0 1.561248 0.110333 2.002309 4 6 0 2.065394 1.591591 1.624295 5 6 0 2.002258 1.569915 0.167904 6 6 0 0.668212 1.591591 -0.419789 7 1 0 0.663800 1.741949 -1.501070 8 1 0 -0.014166 2.281665 0.083003 9 6 0 3.191674 1.309925 -0.645091 10 1 0 4.000304 0.820115 -0.095028 11 1 0 2.972803 0.820115 -1.598268 12 1 0 3.572371 2.321290 -0.905307 13 1 0 1.349129 2.281665 2.077510 14 1 0 3.071261 1.741949 2.021058 15 1 0 1.577917 0.074032 3.095523 16 1 0 2.289593 -0.619932 1.634279 17 1 0 -0.570644 0.484032 1.926546 18 1 0 -0.107323 -1.185589 1.609855 19 1 0 0.740324 -0.619932 -0.632308 20 1 0 -0.879604 0.074032 -0.499843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527192 0.000000 3 C 2.531142 1.527192 0.000000 4 C 2.976273 2.574367 1.609716 0.000000 5 C 2.385354 2.799874 2.385354 1.457920 0.000000 6 C 1.609716 2.574367 2.976273 2.475964 1.457920 7 H 2.223209 3.508738 3.967524 3.428554 2.146285 8 H 2.182964 2.772841 3.298538 2.678872 2.140037 9 C 3.332573 3.934283 3.332573 2.549109 1.463991 10 H 3.931976 4.226790 3.294178 2.700949 2.150238 11 H 3.294178 4.226790 3.931976 3.435619 2.150238 12 H 4.169794 4.798116 4.169794 3.033534 2.044897 13 H 3.298538 2.772841 2.182964 1.092997 2.140037 14 H 3.967524 3.508738 2.223209 1.091694 2.146285 15 H 3.495690 2.198533 1.093943 2.169131 3.314918 16 H 2.854543 2.181100 1.095088 2.222881 2.651084 17 H 2.165723 1.096138 2.165723 2.875194 3.300271 18 H 2.148852 1.098078 2.148852 3.526137 3.757972 19 H 1.095088 2.181100 2.854543 3.426209 2.651084 20 H 1.093943 2.198533 3.495690 3.935475 3.314918 6 7 8 9 10 6 C 0.000000 7 H 1.091694 0.000000 8 H 1.092997 1.805607 0.000000 9 C 2.549109 2.703608 3.428092 0.000000 10 H 3.435619 3.736173 4.275955 1.093784 0.000000 11 H 2.700949 2.488115 3.726229 1.093784 1.820848 12 H 3.033534 3.024956 3.720427 1.111531 1.758750 13 H 2.678872 3.683369 2.415913 3.428092 3.726229 14 H 3.428554 4.266292 3.683369 2.703608 2.488115 15 H 3.935475 4.974557 4.060006 4.257210 4.074827 16 H 3.426209 4.248776 4.016594 3.119876 2.826796 17 H 2.875194 3.854187 2.634351 4.631464 5.009319 18 H 3.526137 4.340848 3.789698 4.711237 4.878737 19 H 2.222881 2.517753 3.082238 3.119876 3.604147 20 H 2.169131 2.483243 2.441789 4.257210 4.953183 11 12 13 14 15 11 H 0.000000 12 H 1.758750 0.000000 13 H 4.275955 3.720427 0.000000 14 H 3.736173 3.024956 1.805607 0.000000 15 H 4.953183 5.003464 2.441789 2.483243 0.000000 16 H 3.604147 4.092164 3.082238 2.517753 1.767286 17 H 5.009319 5.344107 2.634351 3.854187 2.480105 18 H 4.878737 5.671366 3.789698 4.340848 2.575634 19 H 2.826796 4.092164 4.016594 4.248776 3.883282 20 H 4.074827 5.003464 4.060006 4.974557 4.355005 16 17 18 19 20 16 H 0.000000 17 H 3.079790 0.000000 18 H 2.462878 1.761418 0.000000 19 H 2.745479 3.079790 2.462878 0.000000 20 H 3.883282 2.480105 2.575634 1.767286 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333546 -0.951777 1.265571 2 6 0 0.987018 -1.502794 -0.000000 3 6 0 0.333546 -0.951777 -1.265571 4 6 0 0.333546 0.657702 -1.237982 5 6 0 -0.383327 0.938814 0.000000 6 6 0 0.333546 0.657702 1.237982 7 1 0 -0.165847 1.033312 2.133146 8 1 0 1.383050 0.961481 1.207956 9 6 0 -1.810962 1.263050 0.000000 10 1 0 -2.331269 0.951967 -0.910424 11 1 0 -2.331269 0.951967 0.910424 12 1 0 -1.839778 2.374208 0.000000 13 1 0 1.383050 0.961481 -1.207956 14 1 0 -0.165847 1.033312 -2.133146 15 1 0 0.874435 -1.221093 -2.177502 16 1 0 -0.696616 -1.307446 -1.372739 17 1 0 2.060179 -1.279533 -0.000000 18 1 0 0.890631 -2.596633 -0.000000 19 1 0 -0.696616 -1.307446 1.372739 20 1 0 0.874435 -1.221093 2.177502 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7056073 2.5348183 1.8877428 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 321.1480330743 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.47D-03 NBF= 79 52 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 79 52 Initial guess from the checkpoint file: "/scratch/webmo-13362/509365/Gau-4225.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999734 0.000000 -0.000000 -0.023076 Ang= -2.64 deg. 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") 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') ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=56140406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.301826825 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000909043 0.000701001 -0.000129121 2 6 -0.000493541 -0.001816077 0.000337348 3 6 0.000450412 0.000701001 -0.000800100 4 6 0.001712432 -0.002746545 0.000468659 5 6 -0.006780277 0.002313114 0.004634486 6 6 0.000185178 -0.002746545 -0.001765722 7 1 -0.000367079 -0.000056187 -0.000398085 8 1 0.001270097 0.001581220 -0.000566054 9 6 0.003275816 0.004340182 -0.002239101 10 1 -0.000315667 -0.000788597 -0.000372738 11 1 0.000232664 -0.000788597 0.000429473 12 1 -0.000153550 -0.001335034 0.000104955 13 1 0.000988630 0.001581220 -0.000977842 14 1 0.000237611 -0.000056187 0.000486580 15 1 -0.000300244 -0.000476473 -0.000016898 16 1 -0.000024486 -0.000358915 0.000179803 17 1 -0.000172076 0.000251935 0.000117618 18 1 -0.000385258 0.000534871 0.000263333 19 1 -0.000176421 -0.000358915 -0.000042478 20 1 -0.000093285 -0.000476473 0.000285885 ------------------------------------------------------------------- Cartesian Forces: Max 0.006780277 RMS 0.001579376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003369466 RMS 0.000651310 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= 3.20D-04 DEPred=-3.05D-04 R=-1.05D+00 Trust test=-1.05D+00 RLast= 4.67D-01 DXMaxT set to 9.45D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00466 0.00530 0.00689 0.01610 Eigenvalues --- 0.02313 0.02431 0.03439 0.03973 0.04730 Eigenvalues --- 0.04751 0.04903 0.05456 0.05484 0.06205 Eigenvalues --- 0.06559 0.06810 0.06897 0.07273 0.07633 Eigenvalues --- 0.07728 0.07949 0.08170 0.08301 0.08736 Eigenvalues --- 0.11807 0.11984 0.14589 0.15709 0.15974 Eigenvalues --- 0.16000 0.16474 0.21154 0.24447 0.25730 Eigenvalues --- 0.26450 0.27287 0.27792 0.28545 0.29804 Eigenvalues --- 0.30368 0.31515 0.31842 0.31904 0.31942 Eigenvalues --- 0.31948 0.31969 0.32071 0.32094 0.32106 Eigenvalues --- 0.32237 0.32282 0.32468 0.35409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.06013222D-03. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.46882 0.22327 0.30791 Iteration 1 RMS(Cart)= 0.07135634 RMS(Int)= 0.00163787 Iteration 2 RMS(Cart)= 0.00250899 RMS(Int)= 0.00040690 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00040690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040690 ClnCor: largest displacement from symmetrization is 4.81D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88597 0.00070 0.00002 0.00103 0.00112 2.88710 R2 3.04192 0.00065 -0.01617 0.00006 -0.01611 3.02581 R3 2.06942 0.00016 0.00041 0.00020 0.00061 2.07002 R4 2.06725 -0.00001 -0.00059 0.00076 0.00017 2.06742 R5 2.88597 0.00070 0.00002 0.00103 0.00112 2.88710 R6 2.07140 0.00031 0.00062 0.00061 0.00123 2.07263 R7 2.07507 -0.00036 -0.00041 -0.00136 -0.00176 2.07330 R8 3.04192 0.00065 -0.01617 0.00006 -0.01611 3.02581 R9 2.06725 -0.00001 -0.00059 0.00076 0.00017 2.06742 R10 2.06942 0.00016 0.00041 0.00020 0.00061 2.07002 R11 2.75507 -0.00050 0.00528 0.00178 0.00699 2.76205 R12 2.06546 -0.00006 0.00557 -0.00150 0.00407 2.06954 R13 2.06300 0.00039 0.00025 0.00097 0.00121 2.06421 R14 2.75507 -0.00050 0.00528 0.00178 0.00699 2.76205 R15 2.76654 0.00337 -0.00077 0.00886 0.00809 2.77463 R16 2.06300 0.00039 0.00025 0.00097 0.00121 2.06421 R17 2.06546 -0.00006 0.00557 -0.00150 0.00407 2.06954 R18 2.06695 -0.00007 0.00008 -0.00010 -0.00002 2.06693 R19 2.06695 -0.00007 0.00008 -0.00010 -0.00002 2.06693 R20 2.10049 -0.00129 0.00110 -0.00537 -0.00427 2.09622 A1 1.92468 0.00058 0.00591 -0.00042 0.00538 1.93006 A2 1.94597 -0.00044 -0.00172 -0.00224 -0.00361 1.94237 A3 1.97188 -0.00025 -0.00639 0.00164 -0.00505 1.96684 A4 1.90330 0.00017 -0.00140 0.00024 -0.00126 1.90205 A5 1.83427 -0.00004 0.00588 0.00328 0.00931 1.84358 A6 1.87925 0.00001 -0.00201 -0.00224 -0.00426 1.87499 A7 1.95353 -0.00075 0.00131 -0.00745 -0.00496 1.94857 A8 1.92350 0.00029 0.00056 -0.00117 -0.00108 1.92241 A9 1.89848 0.00022 -0.00100 0.00557 0.00435 1.90283 A10 1.92350 0.00029 0.00056 -0.00117 -0.00108 1.92241 A11 1.89848 0.00022 -0.00100 0.00557 0.00435 1.90283 A12 1.86380 -0.00026 -0.00060 -0.00084 -0.00125 1.86255 A13 1.92468 0.00058 0.00591 -0.00042 0.00538 1.93006 A14 1.97188 -0.00025 -0.00639 0.00164 -0.00505 1.96684 A15 1.94597 -0.00044 -0.00172 -0.00224 -0.00361 1.94237 A16 1.83427 -0.00004 0.00588 0.00328 0.00931 1.84358 A17 1.90330 0.00017 -0.00140 0.00024 -0.00126 1.90205 A18 1.87925 0.00001 -0.00201 -0.00224 -0.00426 1.87499 A19 1.77965 -0.00044 0.04253 -0.00623 0.03646 1.81612 A20 1.85288 0.00117 0.00014 0.01094 0.01044 1.86332 A21 1.90705 0.00021 0.01119 -0.00226 0.00976 1.91681 A22 1.97711 -0.00113 -0.02698 -0.00256 -0.02914 1.94797 A23 1.98778 0.00072 -0.00714 -0.00024 -0.00604 1.98174 A24 1.94566 -0.00041 -0.01579 0.00069 -0.01495 1.93071 A25 2.02872 0.00209 0.00418 0.01768 0.02349 2.05221 A26 2.12023 -0.00106 0.00064 -0.00957 -0.00902 2.11121 A27 2.12023 -0.00106 0.00064 -0.00957 -0.00902 2.11121 A28 1.77965 -0.00044 0.04253 -0.00623 0.03646 1.81612 A29 1.90705 0.00021 0.01119 -0.00226 0.00976 1.91681 A30 1.85288 0.00117 0.00014 0.01094 0.01044 1.86332 A31 1.98778 0.00072 -0.00714 -0.00024 -0.00604 1.98174 A32 1.97711 -0.00113 -0.02698 -0.00256 -0.02914 1.94797 A33 1.94566 -0.00041 -0.01579 0.00069 -0.01495 1.93071 A34 1.98329 -0.00013 0.00101 -0.00432 -0.00332 1.97996 A35 1.98329 -0.00013 0.00101 -0.00432 -0.00332 1.97996 A36 1.82005 0.00091 0.00153 0.00417 0.00570 1.82575 A37 1.96671 -0.00066 0.00253 -0.01230 -0.00979 1.95692 A38 1.84625 0.00010 -0.00358 0.01056 0.00698 1.85323 A39 1.84625 0.00010 -0.00358 0.01056 0.00698 1.85323 D1 -0.95252 -0.00023 0.00891 -0.02149 -0.01235 -0.96487 D2 1.19466 -0.00017 0.01100 -0.02905 -0.01796 1.17670 D3 -3.05074 -0.00019 0.01002 -0.02747 -0.01754 -3.06828 D4 1.16453 0.00008 0.01003 -0.02298 -0.01269 1.15184 D5 -2.97148 0.00014 0.01212 -0.03054 -0.01831 -2.98978 D6 -0.93369 0.00013 0.01114 -0.02896 -0.01789 -0.95158 D7 -2.99934 -0.00041 0.00167 -0.02637 -0.02444 -3.02378 D8 -0.85216 -0.00035 0.00376 -0.03393 -0.03005 -0.88222 D9 1.18563 -0.00036 0.00278 -0.03235 -0.02964 1.15599 D10 1.00031 -0.00076 -0.02617 0.00065 -0.02445 0.97586 D11 3.10938 -0.00006 -0.00238 -0.00398 -0.00647 3.10291 D12 -1.07348 0.00023 -0.01520 0.00190 -0.01290 -1.08638 D13 -1.14194 -0.00070 -0.02693 0.00356 -0.02260 -1.16454 D14 0.96712 -0.00000 -0.00314 -0.00107 -0.00461 0.96251 D15 3.06745 0.00029 -0.01596 0.00481 -0.01105 3.05640 D16 3.13059 -0.00077 -0.02694 0.00436 -0.02183 3.10876 D17 -1.04353 -0.00007 -0.00315 -0.00027 -0.00385 -1.04738 D18 1.05679 0.00022 -0.01597 0.00561 -0.01028 1.04651 D19 0.95252 0.00023 -0.00891 0.02149 0.01235 0.96487 D20 2.99934 0.00041 -0.00167 0.02637 0.02444 3.02378 D21 -1.16453 -0.00008 -0.01003 0.02298 0.01269 -1.15184 D22 -1.19466 0.00017 -0.01100 0.02905 0.01796 -1.17670 D23 0.85216 0.00035 -0.00376 0.03393 0.03005 0.88222 D24 2.97148 -0.00014 -0.01212 0.03054 0.01831 2.98978 D25 3.05074 0.00019 -0.01002 0.02747 0.01754 3.06828 D26 -1.18563 0.00036 -0.00278 0.03235 0.02964 -1.15599 D27 0.93369 -0.00013 -0.01114 0.02896 0.01789 0.95158 D28 -1.00031 0.00076 0.02617 -0.00065 0.02445 -0.97586 D29 1.07348 -0.00023 0.01520 -0.00190 0.01290 1.08638 D30 -3.10938 0.00006 0.00238 0.00398 0.00647 -3.10291 D31 -3.13059 0.00077 0.02694 -0.00436 0.02183 -3.10876 D32 -1.05679 -0.00022 0.01597 -0.00561 0.01028 -1.04651 D33 1.04353 0.00007 0.00315 0.00027 0.00385 1.04738 D34 1.14194 0.00070 0.02693 -0.00356 0.02260 1.16454 D35 -3.06745 -0.00029 0.01596 -0.00481 0.01105 -3.05640 D36 -0.96712 0.00000 0.00314 0.00107 0.00461 -0.96251 D37 1.25814 -0.00077 -0.08605 -0.00867 -0.09457 1.16357 D38 -1.70686 -0.00046 -0.13371 0.00127 -0.13228 -1.83914 D39 -0.72521 -0.00141 -0.09696 -0.01686 -0.11427 -0.83948 D40 2.59297 -0.00110 -0.14462 -0.00692 -0.15198 2.44099 D41 -2.97312 -0.00045 -0.04770 -0.01528 -0.06308 -3.03619 D42 0.34507 -0.00014 -0.09536 -0.00534 -0.10078 0.24428 D43 -1.25814 0.00077 0.08605 0.00867 0.09457 -1.16357 D44 2.97312 0.00045 0.04770 0.01528 0.06308 3.03619 D45 0.72521 0.00141 0.09696 0.01686 0.11427 0.83948 D46 1.70686 0.00046 0.13371 -0.00127 0.13228 1.83914 D47 -0.34507 0.00014 0.09536 0.00534 0.10078 -0.24428 D48 -2.59297 0.00110 0.14462 0.00692 0.15198 -2.44099 D49 0.33804 0.00059 0.02233 0.00915 0.03126 0.36930 D50 2.61772 -0.00061 0.02808 -0.01689 0.01098 2.62871 D51 -1.66371 -0.00001 0.02521 -0.00387 0.02112 -1.64259 D52 -2.61772 0.00061 -0.02808 0.01689 -0.01098 -2.62871 D53 -0.33804 -0.00059 -0.02233 -0.00915 -0.03126 -0.36930 D54 1.66371 0.00001 -0.02521 0.00387 -0.02112 1.64259 Item Value Threshold Converged? Maximum Force 0.003369 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.241138 0.001800 NO RMS Displacement 0.070838 0.001200 NO Predicted change in Energy=-5.669634D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105729 0.083986 -0.066761 2 6 0 0.131606 -0.124300 1.446540 3 6 0 1.532207 0.083986 2.020184 4 6 0 2.096458 1.527409 1.617741 5 6 0 2.016088 1.545739 0.158451 6 6 0 0.685600 1.527409 -0.446353 7 1 0 0.698061 1.647870 -1.531954 8 1 0 0.022136 2.265881 0.016070 9 6 0 3.222810 1.406776 -0.666373 10 1 0 4.059037 0.939099 -0.138794 11 1 0 3.034909 0.939099 -1.637099 12 1 0 3.536603 2.448895 -0.880858 13 1 0 1.424675 2.265881 2.067993 14 1 0 3.112477 1.647870 2.000350 15 1 0 1.548954 0.055366 3.113715 16 1 0 2.227114 -0.682938 1.661220 17 1 0 -0.580552 0.553068 1.933318 18 1 0 -0.199243 -1.145635 1.672684 19 1 0 0.692534 -0.682938 -0.583878 20 1 0 -0.907072 0.055366 -0.479464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527787 0.000000 3 C 2.527881 1.527787 0.000000 4 C 2.980608 2.572566 1.601191 0.000000 5 C 2.415970 2.828334 2.415970 1.461616 0.000000 6 C 1.601191 2.572566 2.980608 2.500201 1.461616 7 H 2.223371 3.511820 3.969788 3.448275 2.145948 8 H 2.185066 2.787686 3.325275 2.722775 2.124787 9 C 3.438823 4.045261 3.438823 2.549587 1.468272 10 H 4.045374 4.366785 3.431804 2.698748 2.151745 11 H 3.431804 4.366785 4.045374 3.438136 2.151745 12 H 4.245756 4.861288 4.245756 3.027565 2.051298 13 H 3.325275 2.787686 2.185066 1.095153 2.124787 14 H 3.969788 3.511820 2.223371 1.092335 2.145948 15 H 3.492727 2.195592 1.094033 2.169011 3.342605 16 H 2.841543 2.179292 1.095409 2.214632 2.696265 17 H 2.165949 1.096791 2.165949 2.866237 3.298194 18 H 2.151892 1.097145 2.151892 3.523979 3.800537 19 H 1.095409 2.179292 2.841543 3.421076 2.696265 20 H 1.094033 2.195592 3.492727 3.947958 3.342605 6 7 8 9 10 6 C 0.000000 7 H 1.092335 0.000000 8 H 1.095153 1.798663 0.000000 9 C 2.549587 2.679872 3.383505 0.000000 10 H 3.438136 3.706671 4.252165 1.093772 0.000000 11 H 2.698748 2.444232 3.683764 1.093772 1.814870 12 H 3.027565 3.020412 3.631729 1.109271 1.761556 13 H 2.722775 3.724180 2.485458 3.383505 3.683764 14 H 3.448275 4.278619 3.724180 2.679872 2.444232 15 H 3.947958 4.984207 4.100360 4.349387 4.202418 16 H 3.421076 4.238753 4.032862 3.282682 3.037597 17 H 2.866237 3.852473 2.640606 4.685379 5.095925 18 H 3.523979 4.344942 3.798923 4.867898 5.075482 19 H 2.214632 2.516255 3.083002 3.282682 3.763302 20 H 2.169011 2.494043 2.448541 4.349387 5.055618 11 12 13 14 15 11 H 0.000000 12 H 1.761556 0.000000 13 H 4.252165 3.631729 0.000000 14 H 3.706671 3.020412 1.798663 0.000000 15 H 5.055618 5.063234 2.448541 2.494043 0.000000 16 H 3.763302 4.240908 3.083002 2.516255 1.764861 17 H 5.095925 5.335233 2.640606 3.852473 2.485124 18 H 5.075482 5.779080 3.798923 4.344942 2.564208 19 H 3.037597 4.240908 4.032862 4.238753 3.866619 20 H 4.202418 5.063234 4.100360 4.984207 4.352355 16 17 18 19 20 16 H 0.000000 17 H 3.079730 0.000000 18 H 2.470107 1.760375 0.000000 19 H 2.719449 3.079730 2.470107 0.000000 20 H 3.866619 2.485124 2.564208 1.764861 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312232 -0.996833 1.263940 2 6 0 0.972673 -1.544926 -0.000000 3 6 0 0.312232 -0.996833 -1.263940 4 6 0 0.312232 0.604298 -1.250100 5 6 0 -0.362384 0.948485 0.000000 6 6 0 0.312232 0.604298 1.250100 7 1 0 -0.197173 0.982464 2.139309 8 1 0 1.360851 0.920055 1.242729 9 6 0 -1.740233 1.455787 0.000000 10 1 0 -2.296609 1.204105 -0.907435 11 1 0 -2.296609 1.204105 0.907435 12 1 0 -1.631885 2.559754 0.000000 13 1 0 1.360851 0.920055 -1.242729 14 1 0 -0.197173 0.982464 -2.139309 15 1 0 0.843679 -1.283705 -2.176177 16 1 0 -0.719471 -1.352272 -1.359724 17 1 0 2.043479 -1.307599 -0.000000 18 1 0 0.891944 -2.639097 -0.000000 19 1 0 -0.719471 -1.352272 1.359724 20 1 0 0.843679 -1.283705 2.176177 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7970315 2.4656706 1.8172460 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.8308046309 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.42D-03 NBF= 79 52 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 79 52 Initial guess from the checkpoint file: "/scratch/webmo-13362/509365/Gau-4225.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999723 0.000000 -0.000000 0.023555 Ang= 2.70 deg. 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") 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') ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=56140406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.302288254 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165980 -0.000464237 0.000471489 2 6 0.000200445 0.000205716 -0.000137009 3 6 -0.000379030 -0.000464237 -0.000325864 4 6 -0.000455635 0.001001674 -0.000386836 5 6 -0.000018283 -0.000403951 0.000012497 6 6 0.000194972 0.001001674 0.000565005 7 1 0.000219081 0.000033975 0.000227974 8 1 -0.000286029 -0.000179018 0.000011042 9 6 0.000183671 -0.000488383 -0.000125543 10 1 0.000190143 0.000070348 0.000021618 11 1 0.000048906 0.000070348 -0.000185013 12 1 0.000070116 -0.000117499 -0.000047926 13 1 -0.000114156 -0.000179018 0.000262494 14 1 -0.000132856 0.000033975 -0.000286911 15 1 -0.000006829 0.000080356 -0.000076743 16 1 0.000032996 -0.000120045 -0.000064842 17 1 -0.000052766 0.000030909 0.000036067 18 1 -0.000002147 -0.000072896 0.000001467 19 1 0.000072398 -0.000120045 -0.000007197 20 1 0.000069025 0.000080356 0.000034231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001674 RMS 0.000283249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000637762 RMS 0.000175389 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -4.61D-04 DEPred=-5.67D-04 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 1.5896D+00 1.2587D+00 Trust test= 8.14D-01 RLast= 4.20D-01 DXMaxT set to 1.26D+00 ITU= 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00473 0.00516 0.00688 0.01593 Eigenvalues --- 0.02265 0.02746 0.03949 0.04102 0.04572 Eigenvalues --- 0.04751 0.04909 0.05428 0.05524 0.06330 Eigenvalues --- 0.06462 0.06739 0.07142 0.07680 0.07683 Eigenvalues --- 0.07787 0.07993 0.08129 0.08442 0.08855 Eigenvalues --- 0.11995 0.12078 0.14719 0.15885 0.15891 Eigenvalues --- 0.16000 0.16447 0.20792 0.24666 0.25845 Eigenvalues --- 0.26616 0.27181 0.27791 0.28518 0.29827 Eigenvalues --- 0.30398 0.31708 0.31838 0.31904 0.31942 Eigenvalues --- 0.31954 0.31994 0.32086 0.32094 0.32106 Eigenvalues --- 0.32238 0.32282 0.32569 0.34866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-7.05481659D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89857 0.17423 -0.00891 -0.06389 Iteration 1 RMS(Cart)= 0.01841161 RMS(Int)= 0.00012570 Iteration 2 RMS(Cart)= 0.00019187 RMS(Int)= 0.00005505 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005505 ClnCor: largest displacement from symmetrization is 7.67D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88710 -0.00056 -0.00013 -0.00121 -0.00140 2.88570 R2 3.02581 0.00035 0.00438 0.00123 0.00560 3.03141 R3 2.07002 0.00013 -0.00016 0.00035 0.00019 2.07021 R4 2.06742 -0.00008 0.00008 -0.00026 -0.00019 2.06723 R5 2.88710 -0.00056 -0.00013 -0.00121 -0.00140 2.88570 R6 2.07263 0.00007 -0.00024 0.00028 0.00004 2.07267 R7 2.07330 0.00007 0.00019 0.00001 0.00020 2.07350 R8 3.02581 0.00035 0.00438 0.00123 0.00560 3.03141 R9 2.06742 -0.00008 0.00008 -0.00026 -0.00019 2.06723 R10 2.07002 0.00013 -0.00016 0.00035 0.00019 2.07021 R11 2.76205 -0.00047 -0.00142 -0.00187 -0.00323 2.75882 R12 2.06954 0.00006 -0.00167 0.00065 -0.00102 2.06852 R13 2.06421 -0.00022 -0.00014 -0.00054 -0.00068 2.06354 R14 2.76205 -0.00047 -0.00142 -0.00187 -0.00323 2.75882 R15 2.77463 0.00064 -0.00046 0.00309 0.00263 2.77726 R16 2.06421 -0.00022 -0.00014 -0.00054 -0.00068 2.06354 R17 2.06954 0.00006 -0.00167 0.00065 -0.00102 2.06852 R18 2.06693 0.00013 -0.00000 0.00021 0.00021 2.06714 R19 2.06693 0.00013 -0.00000 0.00021 0.00021 2.06714 R20 2.09622 -0.00008 -0.00001 -0.00043 -0.00044 2.09578 A1 1.93006 0.00007 -0.00156 0.00013 -0.00140 1.92866 A2 1.94237 -0.00001 0.00056 0.00016 0.00069 1.94306 A3 1.96684 -0.00005 0.00163 -0.00067 0.00096 1.96780 A4 1.90205 0.00002 0.00052 0.00072 0.00124 1.90328 A5 1.84358 -0.00007 -0.00192 -0.00048 -0.00242 1.84116 A6 1.87499 0.00003 0.00069 0.00016 0.00086 1.87584 A7 1.94857 -0.00023 -0.00014 -0.00143 -0.00167 1.94691 A8 1.92241 0.00007 0.00004 0.00055 0.00062 1.92304 A9 1.90283 0.00006 -0.00008 0.00022 0.00016 1.90299 A10 1.92241 0.00007 0.00004 0.00055 0.00062 1.92304 A11 1.90283 0.00006 -0.00008 0.00022 0.00016 1.90299 A12 1.86255 -0.00003 0.00023 -0.00004 0.00017 1.86272 A13 1.93006 0.00007 -0.00156 0.00013 -0.00140 1.92866 A14 1.96684 -0.00005 0.00163 -0.00067 0.00096 1.96780 A15 1.94237 -0.00001 0.00056 0.00016 0.00069 1.94306 A16 1.84358 -0.00007 -0.00192 -0.00048 -0.00242 1.84116 A17 1.90205 0.00002 0.00052 0.00072 0.00124 1.90328 A18 1.87499 0.00003 0.00069 0.00016 0.00086 1.87584 A19 1.81612 -0.00004 -0.01127 0.00022 -0.01094 1.80518 A20 1.86332 -0.00010 -0.00032 0.00017 -0.00011 1.86321 A21 1.91681 0.00003 -0.00337 0.00089 -0.00266 1.91415 A22 1.94797 0.00034 0.00790 0.00068 0.00860 1.95657 A23 1.98174 -0.00026 0.00135 -0.00095 0.00020 1.98194 A24 1.93071 0.00003 0.00447 -0.00085 0.00367 1.93438 A25 2.05221 -0.00031 -0.00273 -0.00039 -0.00309 2.04912 A26 2.11121 0.00016 0.00066 0.00015 0.00074 2.11195 A27 2.11121 0.00016 0.00066 0.00015 0.00074 2.11195 A28 1.81612 -0.00004 -0.01127 0.00022 -0.01094 1.80518 A29 1.91681 0.00003 -0.00337 0.00089 -0.00266 1.91415 A30 1.86332 -0.00010 -0.00032 0.00017 -0.00011 1.86321 A31 1.98174 -0.00026 0.00135 -0.00095 0.00020 1.98194 A32 1.94797 0.00034 0.00790 0.00068 0.00860 1.95657 A33 1.93071 0.00003 0.00447 -0.00085 0.00367 1.93438 A34 1.97996 0.00011 0.00007 0.00038 0.00044 1.98040 A35 1.97996 0.00011 0.00007 0.00038 0.00044 1.98040 A36 1.82575 0.00010 -0.00096 0.00219 0.00123 1.82698 A37 1.95692 -0.00004 0.00016 -0.00026 -0.00011 1.95681 A38 1.85323 -0.00015 0.00033 -0.00140 -0.00107 1.85215 A39 1.85323 -0.00015 0.00033 -0.00140 -0.00107 1.85215 D1 -0.96487 -0.00005 -0.00121 -0.00101 -0.00224 -0.96711 D2 1.17670 -0.00006 -0.00124 -0.00091 -0.00215 1.17455 D3 -3.06828 -0.00002 -0.00098 -0.00052 -0.00150 -3.06978 D4 1.15184 0.00002 -0.00125 0.00010 -0.00116 1.15068 D5 -2.98978 0.00001 -0.00127 0.00021 -0.00107 -2.99085 D6 -0.95158 0.00005 -0.00102 0.00059 -0.00041 -0.95199 D7 -3.02378 0.00003 0.00120 -0.00005 0.00112 -3.02266 D8 -0.88222 0.00001 0.00118 0.00005 0.00122 -0.88100 D9 1.15599 0.00005 0.00143 0.00044 0.00187 1.15786 D10 0.97586 0.00030 0.00737 0.00098 0.00827 0.98413 D11 3.10291 -0.00002 0.00039 0.00045 0.00088 3.10379 D12 -1.08638 -0.00002 0.00373 0.00003 0.00374 -1.08264 D13 -1.16454 0.00024 0.00734 0.00022 0.00748 -1.15706 D14 0.96251 -0.00007 0.00036 -0.00032 0.00010 0.96261 D15 3.05640 -0.00007 0.00370 -0.00074 0.00296 3.05936 D16 3.10876 0.00023 0.00727 -0.00006 0.00715 3.11590 D17 -1.04738 -0.00009 0.00030 -0.00059 -0.00024 -1.04762 D18 1.04651 -0.00009 0.00364 -0.00101 0.00262 1.04914 D19 0.96487 0.00005 0.00121 0.00101 0.00224 0.96711 D20 3.02378 -0.00003 -0.00120 0.00005 -0.00112 3.02266 D21 -1.15184 -0.00002 0.00125 -0.00010 0.00116 -1.15068 D22 -1.17670 0.00006 0.00124 0.00091 0.00215 -1.17455 D23 0.88222 -0.00001 -0.00118 -0.00005 -0.00122 0.88100 D24 2.98978 -0.00001 0.00127 -0.00021 0.00107 2.99085 D25 3.06828 0.00002 0.00098 0.00052 0.00150 3.06978 D26 -1.15599 -0.00005 -0.00143 -0.00044 -0.00187 -1.15786 D27 0.95158 -0.00005 0.00102 -0.00059 0.00041 0.95199 D28 -0.97586 -0.00030 -0.00737 -0.00098 -0.00827 -0.98413 D29 1.08638 0.00002 -0.00373 -0.00003 -0.00374 1.08264 D30 -3.10291 0.00002 -0.00039 -0.00045 -0.00088 -3.10379 D31 -3.10876 -0.00023 -0.00727 0.00006 -0.00715 -3.11590 D32 -1.04651 0.00009 -0.00364 0.00101 -0.00262 -1.04914 D33 1.04738 0.00009 -0.00030 0.00059 0.00024 1.04762 D34 1.16454 -0.00024 -0.00734 -0.00022 -0.00748 1.15706 D35 -3.05640 0.00007 -0.00370 0.00074 -0.00296 -3.05936 D36 -0.96251 0.00007 -0.00036 0.00032 -0.00010 -0.96261 D37 1.16357 0.00022 0.02427 -0.00044 0.02383 1.18740 D38 -1.83914 0.00019 0.03587 0.00034 0.03624 -1.80290 D39 -0.83948 0.00020 0.02721 -0.00108 0.02611 -0.81337 D40 2.44099 0.00018 0.03881 -0.00030 0.03852 2.47952 D41 -3.03619 0.00009 0.01345 0.00028 0.01377 -3.02242 D42 0.24428 0.00007 0.02505 0.00106 0.02618 0.27047 D43 -1.16357 -0.00022 -0.02427 0.00044 -0.02383 -1.18740 D44 3.03619 -0.00009 -0.01345 -0.00028 -0.01377 3.02242 D45 0.83948 -0.00020 -0.02721 0.00108 -0.02611 0.81337 D46 1.83914 -0.00019 -0.03587 -0.00034 -0.03624 1.80290 D47 -0.24428 -0.00007 -0.02505 -0.00106 -0.02618 -0.27047 D48 -2.44099 -0.00018 -0.03881 0.00030 -0.03852 -2.47952 D49 0.36930 -0.00008 -0.00639 -0.00059 -0.00690 0.36240 D50 2.62871 0.00007 -0.00609 -0.00026 -0.00626 2.62245 D51 -1.64259 -0.00001 -0.00624 -0.00042 -0.00658 -1.64917 D52 -2.62871 -0.00007 0.00609 0.00026 0.00626 -2.62245 D53 -0.36930 0.00008 0.00639 0.00059 0.00690 -0.36240 D54 1.64259 0.00001 0.00624 0.00042 0.00658 1.64917 Item Value Threshold Converged? Maximum Force 0.000638 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.062536 0.001800 NO RMS Displacement 0.018470 0.001200 NO Predicted change in Energy=-3.391523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114559 0.089625 -0.071187 2 6 0 0.141177 -0.128262 1.439999 3 6 0 1.539538 0.089625 2.013565 4 6 0 2.087497 1.545198 1.620677 5 6 0 2.009606 1.554695 0.162881 6 6 0 0.679610 1.545198 -0.439069 7 1 0 0.690520 1.671992 -1.523605 8 1 0 0.009520 2.271905 0.031093 9 6 0 3.214621 1.383107 -0.660776 10 1 0 4.042647 0.907089 -0.127521 11 1 0 3.018454 0.907089 -1.625921 12 1 0 3.548446 2.415802 -0.888953 13 1 0 1.406096 2.271905 2.074292 14 1 0 3.101960 1.671992 2.004345 15 1 0 1.558315 0.055649 3.106808 16 1 0 2.242280 -0.667470 1.648734 17 1 0 -0.577503 0.538959 1.931234 18 1 0 -0.179650 -1.154388 1.659292 19 1 0 0.709676 -0.667470 -0.593475 20 1 0 -0.897237 0.055649 -0.485678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527045 0.000000 3 C 2.525223 1.527045 0.000000 4 C 2.978856 2.573184 1.604155 0.000000 5 C 2.406746 2.820355 2.406746 1.459906 0.000000 6 C 1.604155 2.573184 2.978856 2.494934 1.459906 7 H 2.223766 3.510789 3.966899 3.442983 2.144291 8 H 2.187200 2.786243 3.321671 2.715302 2.128874 9 C 3.410439 4.017904 3.410439 2.549844 1.469664 10 H 4.012642 4.330189 3.393825 2.699257 2.153365 11 H 3.393825 4.330189 4.012642 3.437188 2.153365 12 H 4.227461 4.848275 4.227461 3.031595 2.053263 13 H 3.321671 2.786243 2.187200 1.094612 2.128874 14 H 3.966899 3.510789 2.223766 1.091977 2.144291 15 H 3.490736 2.195531 1.093933 2.169649 3.334293 16 H 2.838753 2.179209 1.095509 2.218252 2.683265 17 H 2.165765 1.096811 2.165765 2.865517 3.294226 18 H 2.151437 1.097248 2.151437 3.525509 3.790939 19 H 1.095509 2.179209 2.838753 3.420052 2.683265 20 H 1.093933 2.195531 3.490736 3.945139 3.334293 6 7 8 9 10 6 C 0.000000 7 H 1.091977 0.000000 8 H 1.094612 1.800206 0.000000 9 C 2.549844 2.683098 3.397251 0.000000 10 H 3.437188 3.710914 4.260751 1.093883 0.000000 11 H 2.699257 2.452514 3.696228 1.093883 1.814986 12 H 3.031595 3.020560 3.659398 1.109037 1.760747 13 H 2.715302 3.717097 2.474891 3.397251 3.696228 14 H 3.442983 4.273345 3.717097 2.683098 2.452514 15 H 3.945139 4.980599 4.095190 4.324371 4.166262 16 H 3.420052 4.236127 4.030125 3.237923 2.979200 17 H 2.865517 3.850657 2.637846 4.670257 5.071467 18 H 3.525509 4.344704 3.798197 4.831425 5.026945 19 H 2.218252 2.517656 3.085486 3.237923 3.715514 20 H 2.169649 2.492154 2.449705 4.324371 5.025503 11 12 13 14 15 11 H 0.000000 12 H 1.760747 0.000000 13 H 4.260751 3.659398 0.000000 14 H 3.710914 3.020560 1.800206 0.000000 15 H 5.025503 5.049461 2.449705 2.492154 0.000000 16 H 3.715514 4.201486 3.085486 2.517656 1.765415 17 H 5.071467 5.338488 2.637846 3.850657 2.485414 18 H 5.026945 5.756606 3.798197 4.344704 2.565154 19 H 2.979200 4.201486 4.030125 4.236127 3.864606 20 H 4.166262 5.049461 4.095190 4.980599 4.351516 16 17 18 19 20 16 H 0.000000 17 H 3.080009 0.000000 18 H 2.470415 1.760586 0.000000 19 H 2.715948 3.080009 2.470415 0.000000 20 H 3.864606 2.485414 2.565154 1.765415 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318049 -0.985322 1.262612 2 6 0 0.980354 -1.532157 -0.000000 3 6 0 0.318049 -0.985322 -1.262612 4 6 0 0.318049 0.618762 -1.247467 5 6 0 -0.366080 0.946052 0.000000 6 6 0 0.318049 0.618762 1.247467 7 1 0 -0.192182 0.994783 2.136673 8 1 0 1.366171 0.934222 1.237446 9 6 0 -1.762665 1.403724 0.000000 10 1 0 -2.309952 1.132590 -0.907493 11 1 0 -2.309952 1.132590 0.907493 12 1 0 -1.695615 2.510732 0.000000 13 1 0 1.366171 0.934222 -1.237446 14 1 0 -0.192182 0.994783 -2.136673 15 1 0 0.849503 -1.268885 -2.175758 16 1 0 -0.713370 -1.342006 -1.357974 17 1 0 2.050669 -1.292530 -0.000000 18 1 0 0.901778 -2.626588 -0.000000 19 1 0 -0.713370 -1.342006 1.357974 20 1 0 0.849503 -1.268885 2.175758 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7743308 2.4828312 1.8358510 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 320.1753525741 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.43D-03 NBF= 79 52 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 79 52 Initial guess from the checkpoint file: "/scratch/webmo-13362/509365/Gau-4225.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999976 0.000000 -0.000000 -0.006905 Ang= -0.79 deg. 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") 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') ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=56140406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.302334210 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007108 -0.000132456 0.000073855 2 6 0.000085644 0.000073097 -0.000058539 3 6 -0.000071395 -0.000132456 -0.000020196 4 6 0.000021578 0.000131412 -0.000050248 5 6 -0.000107928 -0.000136619 0.000073771 6 6 0.000054654 0.000131412 -0.000001858 7 1 -0.000040224 0.000009780 -0.000057925 8 1 0.000004422 0.000008281 -0.000028933 9 6 0.000024572 0.000213777 -0.000016795 10 1 -0.000002558 -0.000034865 0.000026430 11 1 -0.000025554 -0.000034865 -0.000007215 12 1 0.000012418 -0.000085908 -0.000008488 13 1 0.000028564 0.000008281 0.000006386 14 1 0.000039364 0.000009780 0.000058512 15 1 0.000021038 0.000022339 0.000023803 16 1 0.000004780 -0.000016263 -0.000006941 17 1 -0.000021911 -0.000006570 0.000014976 18 1 -0.000014020 -0.000034233 0.000009583 19 1 0.000008203 -0.000016263 -0.000001933 20 1 -0.000014539 0.000022339 -0.000028245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213777 RMS 0.000059777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102095 RMS 0.000028009 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -4.60D-05 DEPred=-3.39D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 2.1168D+00 3.1646D-01 Trust test= 1.36D+00 RLast= 1.05D-01 DXMaxT set to 1.26D+00 ITU= 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00476 0.00520 0.00563 0.01605 Eigenvalues --- 0.02280 0.02715 0.03966 0.04108 0.04628 Eigenvalues --- 0.04752 0.04906 0.05392 0.05518 0.06314 Eigenvalues --- 0.06460 0.06739 0.07077 0.07563 0.07675 Eigenvalues --- 0.07793 0.07981 0.08113 0.08447 0.08809 Eigenvalues --- 0.11982 0.12002 0.14503 0.15808 0.15829 Eigenvalues --- 0.16000 0.16457 0.20678 0.24604 0.25701 Eigenvalues --- 0.26573 0.27181 0.27789 0.28522 0.29825 Eigenvalues --- 0.30428 0.31802 0.31814 0.31904 0.31942 Eigenvalues --- 0.31945 0.31983 0.32094 0.32106 0.32136 Eigenvalues --- 0.32209 0.32282 0.32528 0.34741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-9.14066010D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98438 0.01737 0.01288 -0.00761 -0.00701 Iteration 1 RMS(Cart)= 0.00163957 RMS(Int)= 0.00000684 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000676 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000676 ClnCor: largest displacement from symmetrization is 1.00D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88570 -0.00002 0.00002 -0.00013 -0.00011 2.88558 R2 3.03141 0.00010 0.00029 0.00047 0.00076 3.03218 R3 2.07021 0.00002 -0.00001 0.00007 0.00006 2.07027 R4 2.06723 0.00002 0.00002 0.00006 0.00008 2.06731 R5 2.88570 -0.00002 0.00002 -0.00013 -0.00011 2.88558 R6 2.07267 0.00002 -0.00001 0.00007 0.00006 2.07273 R7 2.07350 0.00004 0.00001 0.00011 0.00011 2.07361 R8 3.03141 0.00010 0.00029 0.00047 0.00076 3.03218 R9 2.06723 0.00002 0.00002 0.00006 0.00008 2.06731 R10 2.07021 0.00002 -0.00001 0.00007 0.00006 2.07027 R11 2.75882 0.00000 -0.00008 -0.00009 -0.00017 2.75865 R12 2.06852 -0.00001 -0.00010 -0.00002 -0.00011 2.06841 R13 2.06354 0.00006 0.00000 0.00016 0.00017 2.06371 R14 2.75882 0.00000 -0.00008 -0.00009 -0.00017 2.75865 R15 2.77726 0.00000 -0.00002 0.00022 0.00020 2.77746 R16 2.06354 0.00006 0.00000 0.00016 0.00017 2.06371 R17 2.06852 -0.00001 -0.00010 -0.00002 -0.00011 2.06841 R18 2.06714 0.00003 -0.00001 0.00008 0.00008 2.06722 R19 2.06714 0.00003 -0.00001 0.00008 0.00008 2.06722 R20 2.09578 -0.00007 -0.00001 -0.00029 -0.00030 2.09548 A1 1.92866 0.00001 -0.00012 0.00003 -0.00009 1.92858 A2 1.94306 -0.00002 0.00003 -0.00004 -0.00001 1.94305 A3 1.96780 0.00002 0.00014 0.00014 0.00028 1.96808 A4 1.90328 0.00001 0.00000 0.00014 0.00014 1.90342 A5 1.84116 -0.00003 -0.00010 -0.00028 -0.00038 1.84078 A6 1.87584 0.00000 0.00004 0.00000 0.00004 1.87588 A7 1.94691 0.00001 0.00001 0.00004 0.00003 1.94694 A8 1.92304 0.00001 -0.00003 0.00013 0.00011 1.92315 A9 1.90299 -0.00001 0.00002 -0.00008 -0.00005 1.90294 A10 1.92304 0.00001 -0.00003 0.00013 0.00011 1.92315 A11 1.90299 -0.00001 0.00002 -0.00008 -0.00005 1.90294 A12 1.86272 -0.00001 0.00001 -0.00017 -0.00016 1.86256 A13 1.92866 0.00001 -0.00012 0.00003 -0.00009 1.92858 A14 1.96780 0.00002 0.00014 0.00014 0.00028 1.96808 A15 1.94306 -0.00002 0.00003 -0.00004 -0.00001 1.94305 A16 1.84116 -0.00003 -0.00010 -0.00028 -0.00038 1.84078 A17 1.90328 0.00001 0.00000 0.00014 0.00014 1.90342 A18 1.87584 0.00000 0.00004 0.00000 0.00004 1.87588 A19 1.80518 -0.00005 -0.00082 -0.00033 -0.00114 1.80404 A20 1.86321 0.00004 -0.00004 0.00034 0.00031 1.86352 A21 1.91415 -0.00001 -0.00019 -0.00012 -0.00033 1.91381 A22 1.95657 0.00000 0.00047 0.00007 0.00054 1.95711 A23 1.98194 0.00005 0.00020 0.00032 0.00049 1.98243 A24 1.93438 -0.00002 0.00030 -0.00027 0.00003 1.93441 A25 2.04912 0.00007 -0.00004 0.00050 0.00044 2.04956 A26 2.11195 -0.00003 -0.00003 -0.00025 -0.00029 2.11166 A27 2.11195 -0.00003 -0.00003 -0.00025 -0.00029 2.11166 A28 1.80518 -0.00005 -0.00082 -0.00033 -0.00114 1.80404 A29 1.91415 -0.00001 -0.00019 -0.00012 -0.00033 1.91381 A30 1.86321 0.00004 -0.00004 0.00034 0.00031 1.86352 A31 1.98194 0.00005 0.00020 0.00032 0.00049 1.98243 A32 1.95657 0.00000 0.00047 0.00007 0.00054 1.95711 A33 1.93438 -0.00002 0.00030 -0.00027 0.00003 1.93441 A34 1.98040 -0.00004 -0.00003 -0.00038 -0.00041 1.97999 A35 1.98040 -0.00004 -0.00003 -0.00038 -0.00041 1.97999 A36 1.82698 0.00009 -0.00004 0.00089 0.00085 1.82783 A37 1.95681 0.00001 -0.00005 -0.00027 -0.00033 1.95648 A38 1.85215 -0.00000 0.00009 0.00016 0.00025 1.85240 A39 1.85215 -0.00000 0.00009 0.00016 0.00025 1.85240 D1 -0.96711 -0.00002 -0.00015 -0.00019 -0.00034 -0.96745 D2 1.17455 -0.00000 -0.00020 0.00011 -0.00009 1.17446 D3 -3.06978 -0.00001 -0.00019 -0.00007 -0.00025 -3.07003 D4 1.15068 -0.00001 -0.00020 -0.00002 -0.00023 1.15045 D5 -2.99085 0.00001 -0.00025 0.00027 0.00002 -2.99083 D6 -0.95199 -0.00000 -0.00024 0.00010 -0.00014 -0.95213 D7 -3.02266 -0.00000 -0.00004 0.00006 0.00002 -3.02264 D8 -0.88100 0.00001 -0.00008 0.00035 0.00027 -0.88074 D9 1.15786 0.00001 -0.00008 0.00018 0.00010 1.15796 D10 0.98413 -0.00002 0.00046 -0.00015 0.00030 0.98443 D11 3.10379 -0.00000 0.00008 -0.00002 0.00006 3.10386 D12 -1.08264 -0.00002 0.00031 -0.00021 0.00010 -1.08254 D13 -1.15706 -0.00001 0.00049 -0.00021 0.00027 -1.15679 D14 0.96261 0.00001 0.00011 -0.00008 0.00004 0.96264 D15 3.05936 -0.00001 0.00035 -0.00027 0.00007 3.05943 D16 3.11590 -0.00000 0.00050 -0.00013 0.00036 3.11626 D17 -1.04762 0.00001 0.00012 -0.00001 0.00012 -1.04749 D18 1.04914 0.00000 0.00035 -0.00020 0.00015 1.04929 D19 0.96711 0.00002 0.00015 0.00019 0.00034 0.96745 D20 3.02266 0.00000 0.00004 -0.00006 -0.00002 3.02264 D21 -1.15068 0.00001 0.00020 0.00002 0.00023 -1.15045 D22 -1.17455 0.00000 0.00020 -0.00011 0.00009 -1.17446 D23 0.88100 -0.00001 0.00008 -0.00035 -0.00027 0.88074 D24 2.99085 -0.00001 0.00025 -0.00027 -0.00002 2.99083 D25 3.06978 0.00001 0.00019 0.00007 0.00025 3.07003 D26 -1.15786 -0.00001 0.00008 -0.00018 -0.00010 -1.15796 D27 0.95199 0.00000 0.00024 -0.00010 0.00014 0.95213 D28 -0.98413 0.00002 -0.00046 0.00015 -0.00030 -0.98443 D29 1.08264 0.00002 -0.00031 0.00021 -0.00010 1.08254 D30 -3.10379 0.00000 -0.00008 0.00002 -0.00006 -3.10386 D31 -3.11590 0.00000 -0.00050 0.00013 -0.00036 -3.11626 D32 -1.04914 -0.00000 -0.00035 0.00020 -0.00015 -1.04929 D33 1.04762 -0.00001 -0.00012 0.00001 -0.00012 1.04749 D34 1.15706 0.00001 -0.00049 0.00021 -0.00027 1.15679 D35 -3.05936 0.00001 -0.00035 0.00027 -0.00007 -3.05943 D36 -0.96261 -0.00001 -0.00011 0.00008 -0.00004 -0.96264 D37 1.18740 0.00002 0.00164 0.00012 0.00176 1.18916 D38 -1.80290 0.00002 0.00261 0.00014 0.00275 -1.80015 D39 -0.81337 0.00001 0.00190 -0.00012 0.00179 -0.81158 D40 2.47952 0.00000 0.00287 -0.00010 0.00278 2.48229 D41 -3.02242 -0.00000 0.00095 -0.00007 0.00089 -3.02153 D42 0.27047 -0.00001 0.00192 -0.00005 0.00188 0.27234 D43 -1.18740 -0.00002 -0.00164 -0.00012 -0.00176 -1.18916 D44 3.02242 0.00000 -0.00095 0.00007 -0.00089 3.02153 D45 0.81337 -0.00001 -0.00190 0.00012 -0.00179 0.81158 D46 1.80290 -0.00002 -0.00261 -0.00014 -0.00275 1.80015 D47 -0.27047 0.00001 -0.00192 0.00005 -0.00188 -0.27234 D48 -2.47952 -0.00000 -0.00287 0.00010 -0.00278 -2.48229 D49 0.36240 0.00004 -0.00044 0.00057 0.00013 0.36253 D50 2.62245 -0.00002 -0.00058 -0.00052 -0.00109 2.62136 D51 -1.64917 0.00001 -0.00051 0.00002 -0.00048 -1.64965 D52 -2.62245 0.00002 0.00058 0.00052 0.00109 -2.62136 D53 -0.36240 -0.00004 0.00044 -0.00057 -0.00013 -0.36253 D54 1.64917 -0.00001 0.00051 -0.00002 0.00048 1.64965 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005412 0.001800 NO RMS Displacement 0.001640 0.001200 NO Predicted change in Energy=-4.546311D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115326 0.090020 -0.071668 2 6 0 0.142124 -0.128581 1.439351 3 6 0 1.540265 0.090020 2.013024 4 6 0 2.086998 1.546765 1.621126 5 6 0 2.008797 1.555609 0.163434 6 6 0 0.679010 1.546765 -0.438767 7 1 0 0.689662 1.673891 -1.523357 8 1 0 0.008406 2.272710 0.031701 9 6 0 3.213653 1.381497 -0.660114 10 1 0 4.040577 0.904225 -0.126186 11 1 0 3.016458 0.904225 -1.624477 12 1 0 3.549623 2.413001 -0.889758 13 1 0 1.405126 2.272710 2.075109 14 1 0 3.101418 1.673891 2.005054 15 1 0 1.559353 0.055583 3.106291 16 1 0 2.243621 -0.666277 1.647632 17 1 0 -0.577199 0.537670 1.931026 18 1 0 -0.177898 -1.155140 1.658094 19 1 0 0.711189 -0.666277 -0.594324 20 1 0 -0.896378 0.055583 -0.486457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526985 0.000000 3 C 2.525151 1.526985 0.000000 4 C 2.979118 2.573394 1.604558 0.000000 5 C 2.405922 2.819385 2.405922 1.459815 0.000000 6 C 1.604558 2.573394 2.979118 2.495113 1.459815 7 H 2.223941 3.510890 3.967135 3.443324 2.144615 8 H 2.187751 2.786675 3.322103 2.715477 2.129121 9 C 3.407904 4.015269 3.407904 2.549652 1.469771 10 H 4.009176 4.326145 3.389795 2.698597 2.153209 11 H 3.389795 4.326145 4.009176 3.436669 2.153209 12 H 4.226098 4.847209 4.226098 3.032190 2.053893 13 H 3.322103 2.786675 2.187751 1.094553 2.129121 14 H 3.967135 3.510890 2.223941 1.092067 2.144615 15 H 3.490820 2.195710 1.093976 2.169734 3.333539 16 H 2.838594 2.179171 1.095539 2.218736 2.682306 17 H 2.165818 1.096841 2.165818 2.865703 3.293624 18 H 2.151390 1.097309 2.151390 3.525820 3.789961 19 H 1.095539 2.179171 2.838594 3.420325 2.682306 20 H 1.093976 2.195710 3.490820 3.945385 3.333539 6 7 8 9 10 6 C 0.000000 7 H 1.092067 0.000000 8 H 1.094553 1.800250 0.000000 9 C 2.549652 2.683508 3.398012 0.000000 10 H 3.436669 3.711213 4.260996 1.093924 0.000000 11 H 2.698597 2.452873 3.696492 1.093924 1.814855 12 H 3.032190 3.021110 3.661829 1.108879 1.760819 13 H 2.715477 3.717449 2.475145 3.398012 3.696492 14 H 3.443324 4.273903 3.717449 2.683508 2.452873 15 H 3.945385 4.980856 4.095631 4.322102 4.162399 16 H 3.420325 4.236313 4.030517 3.234198 2.973542 17 H 2.865703 3.850805 2.638320 4.668684 5.068563 18 H 3.525820 4.344849 3.798687 4.828171 5.021968 19 H 2.218736 2.517926 3.086010 3.234198 3.710856 20 H 2.169734 2.491908 2.450055 4.322102 5.022301 11 12 13 14 15 11 H 0.000000 12 H 1.760819 0.000000 13 H 4.260996 3.661829 0.000000 14 H 3.711213 3.021110 1.800250 0.000000 15 H 5.022301 5.048465 2.450055 2.491908 0.000000 16 H 3.710856 4.198326 3.086010 2.517926 1.765500 17 H 5.068563 5.338946 2.638320 3.850805 2.485661 18 H 5.021968 5.754789 3.798687 4.344849 2.565379 19 H 2.973542 4.198326 4.030517 4.236313 3.864585 20 H 4.162399 5.048465 4.095631 4.980856 4.351834 16 17 18 19 20 16 H 0.000000 17 H 3.080069 0.000000 18 H 2.470395 1.760551 0.000000 19 H 2.715643 3.080069 2.470395 0.000000 20 H 3.864585 2.485661 2.565379 1.765500 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318416 -0.984423 1.262576 2 6 0 0.980855 -1.531013 -0.000000 3 6 0 0.318416 -0.984423 -1.262576 4 6 0 0.318416 0.620064 -1.247557 5 6 0 -0.366092 0.945813 0.000000 6 6 0 0.318416 0.620064 1.247557 7 1 0 -0.191960 0.995702 2.136951 8 1 0 1.366383 0.935835 1.237573 9 6 0 -1.764106 1.399442 0.000000 10 1 0 -2.310423 1.125976 -0.907427 11 1 0 -2.310423 1.125976 0.907427 12 1 0 -1.701238 2.506538 0.000000 13 1 0 1.366383 0.935835 -1.237573 14 1 0 -0.191960 0.995702 -2.136951 15 1 0 0.849795 -1.267666 -2.175917 16 1 0 -0.712989 -1.341270 -1.357821 17 1 0 2.051184 -1.291314 -0.000000 18 1 0 0.902520 -2.625522 -0.000000 19 1 0 -0.712989 -1.341270 1.357821 20 1 0 0.849795 -1.267666 2.175917 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7715754 2.4845864 1.8373766 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 320.1953247476 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.43D-03 NBF= 79 52 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 79 52 Initial guess from the checkpoint file: "/scratch/webmo-13362/509365/Gau-4225.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000564 Ang= -0.06 deg. 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=56140406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -274.302334639 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032830 -0.000053166 0.000024767 2 6 0.000014909 0.000027816 -0.000010191 3 6 -0.000034998 -0.000053166 0.000021595 4 6 0.000011844 0.000025107 -0.000042465 5 6 -0.000023936 -0.000025940 0.000016361 6 6 0.000043867 0.000025107 0.000004385 7 1 0.000000604 -0.000002046 0.000005129 8 1 -0.000009205 -0.000000560 -0.000004776 9 6 0.000021437 0.000075487 -0.000014652 10 1 -0.000000151 -0.000005515 0.000004557 11 1 -0.000004301 -0.000005515 -0.000001514 12 1 0.000010269 -0.000032746 -0.000007019 13 1 0.000001107 -0.000000560 0.000010311 14 1 -0.000004560 -0.000002046 -0.000002426 15 1 0.000000361 0.000006064 -0.000002852 16 1 0.000003556 0.000015456 -0.000001068 17 1 -0.000000484 -0.000008341 0.000000331 18 1 -0.000002565 -0.000006958 0.000001754 19 1 0.000002287 0.000015456 -0.000002925 20 1 0.000002789 0.000006064 0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075487 RMS 0.000020615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040518 RMS 0.000008984 Search for a local minimum. Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -4.29D-07 DEPred=-4.55D-07 R= 9.43D-01 Trust test= 9.43D-01 RLast= 7.98D-03 DXMaxT set to 1.26D+00 ITU= 0 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00481 0.00520 0.00610 0.01597 Eigenvalues --- 0.02281 0.02726 0.03963 0.04040 0.04632 Eigenvalues --- 0.04736 0.04906 0.05305 0.05518 0.06311 Eigenvalues --- 0.06461 0.06534 0.06934 0.07552 0.07670 Eigenvalues --- 0.07770 0.07981 0.08113 0.08339 0.08806 Eigenvalues --- 0.11981 0.11998 0.14768 0.15828 0.15856 Eigenvalues --- 0.16000 0.16308 0.20706 0.24599 0.25135 Eigenvalues --- 0.26571 0.27303 0.27789 0.28522 0.29795 Eigenvalues --- 0.30549 0.31663 0.31834 0.31878 0.31904 Eigenvalues --- 0.31942 0.31974 0.32094 0.32106 0.32147 Eigenvalues --- 0.32210 0.32282 0.32607 0.34790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-7.23565722D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23422 -0.22264 -0.01370 -0.00562 0.00311 RFO-DIIS coefs: 0.00464 Iteration 1 RMS(Cart)= 0.00031261 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000456 ClnCor: largest displacement from symmetrization is 1.99D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88558 -0.00001 -0.00004 -0.00002 -0.00006 2.88552 R2 3.03218 0.00003 0.00004 0.00010 0.00014 3.03231 R3 2.07027 -0.00001 0.00002 -0.00005 -0.00003 2.07024 R4 2.06731 -0.00000 0.00001 -0.00002 -0.00001 2.06730 R5 2.88558 -0.00001 -0.00004 -0.00002 -0.00006 2.88552 R6 2.07273 -0.00000 0.00002 -0.00003 -0.00001 2.07272 R7 2.07361 0.00001 0.00003 0.00001 0.00003 2.07365 R8 3.03218 0.00003 0.00004 0.00010 0.00014 3.03231 R9 2.06731 -0.00000 0.00001 -0.00002 -0.00001 2.06730 R10 2.07027 -0.00001 0.00002 -0.00005 -0.00003 2.07024 R11 2.75865 -0.00002 -0.00002 -0.00005 -0.00007 2.75858 R12 2.06841 0.00000 0.00004 0.00000 0.00004 2.06844 R13 2.06371 -0.00001 0.00003 -0.00004 -0.00001 2.06370 R14 2.75865 -0.00002 -0.00002 -0.00005 -0.00007 2.75858 R15 2.77746 0.00003 0.00005 0.00006 0.00011 2.77758 R16 2.06371 -0.00001 0.00003 -0.00004 -0.00001 2.06370 R17 2.06841 0.00000 0.00004 0.00000 0.00004 2.06844 R18 2.06722 0.00000 0.00002 -0.00000 0.00002 2.06724 R19 2.06722 0.00000 0.00002 -0.00000 0.00002 2.06724 R20 2.09548 -0.00003 -0.00005 -0.00005 -0.00010 2.09538 A1 1.92858 -0.00000 0.00004 -0.00001 0.00003 1.92861 A2 1.94305 0.00001 -0.00001 0.00008 0.00007 1.94312 A3 1.96808 0.00000 -0.00001 0.00004 0.00003 1.96812 A4 1.90342 -0.00001 0.00003 -0.00019 -0.00016 1.90326 A5 1.84078 0.00000 -0.00005 0.00001 -0.00004 1.84074 A6 1.87588 0.00000 -0.00000 0.00005 0.00005 1.87594 A7 1.94694 -0.00000 0.00002 0.00003 0.00006 1.94700 A8 1.92315 0.00000 0.00004 0.00000 0.00004 1.92319 A9 1.90294 0.00000 -0.00004 -0.00001 -0.00005 1.90289 A10 1.92315 0.00000 0.00004 0.00000 0.00004 1.92319 A11 1.90294 0.00000 -0.00004 -0.00001 -0.00005 1.90289 A12 1.86256 -0.00000 -0.00004 -0.00002 -0.00006 1.86250 A13 1.92858 -0.00000 0.00004 -0.00001 0.00003 1.92861 A14 1.96808 0.00000 -0.00001 0.00004 0.00003 1.96812 A15 1.94305 0.00001 -0.00001 0.00008 0.00007 1.94312 A16 1.84078 0.00000 -0.00005 0.00001 -0.00004 1.84074 A17 1.90342 -0.00001 0.00003 -0.00019 -0.00016 1.90326 A18 1.87588 0.00000 -0.00000 0.00005 0.00005 1.87594 A19 1.80404 0.00001 0.00016 0.00009 0.00025 1.80429 A20 1.86352 -0.00001 0.00005 -0.00016 -0.00012 1.86341 A21 1.91381 0.00000 0.00004 -0.00004 0.00001 1.91383 A22 1.95711 0.00001 -0.00012 0.00010 -0.00001 1.95709 A23 1.98243 -0.00001 0.00003 -0.00005 -0.00000 1.98242 A24 1.93441 0.00000 -0.00015 0.00004 -0.00011 1.93430 A25 2.04956 -0.00001 0.00008 -0.00007 0.00002 2.04958 A26 2.11166 0.00001 -0.00003 0.00003 0.00001 2.11167 A27 2.11166 0.00001 -0.00003 0.00003 0.00001 2.11167 A28 1.80404 0.00001 0.00016 0.00009 0.00025 1.80429 A29 1.91381 0.00000 0.00004 -0.00004 0.00001 1.91383 A30 1.86352 -0.00001 0.00005 -0.00016 -0.00012 1.86341 A31 1.98243 -0.00001 0.00003 -0.00005 -0.00000 1.98242 A32 1.95711 0.00001 -0.00012 0.00010 -0.00001 1.95709 A33 1.93441 0.00000 -0.00015 0.00004 -0.00011 1.93430 A34 1.97999 -0.00001 -0.00007 -0.00004 -0.00011 1.97988 A35 1.97999 -0.00001 -0.00007 -0.00004 -0.00011 1.97988 A36 1.82783 0.00004 0.00023 0.00016 0.00038 1.82822 A37 1.95648 0.00000 -0.00002 -0.00005 -0.00007 1.95641 A38 1.85240 -0.00001 -0.00002 0.00000 -0.00002 1.85238 A39 1.85240 -0.00001 -0.00002 0.00000 -0.00002 1.85238 D1 -0.96745 0.00000 0.00006 0.00007 0.00014 -0.96731 D2 1.17446 0.00000 0.00016 0.00010 0.00026 1.17472 D3 -3.07003 0.00000 0.00012 0.00007 0.00019 -3.06984 D4 1.15045 -0.00000 0.00012 -0.00012 -0.00000 1.15045 D5 -2.99083 -0.00000 0.00022 -0.00009 0.00012 -2.99071 D6 -0.95213 -0.00001 0.00017 -0.00012 0.00005 -0.95208 D7 -3.02264 0.00000 0.00010 0.00004 0.00014 -3.02250 D8 -0.88074 0.00001 0.00020 0.00006 0.00027 -0.88047 D9 1.15796 0.00000 0.00016 0.00004 0.00019 1.15816 D10 0.98443 0.00000 -0.00017 -0.00002 -0.00018 0.98425 D11 3.10386 0.00000 0.00001 -0.00004 -0.00004 3.10382 D12 -1.08254 -0.00000 -0.00013 -0.00010 -0.00023 -1.08277 D13 -1.15679 0.00000 -0.00020 0.00001 -0.00018 -1.15697 D14 0.96264 -0.00000 -0.00002 -0.00001 -0.00004 0.96261 D15 3.05943 -0.00001 -0.00016 -0.00007 -0.00023 3.05920 D16 3.11626 0.00000 -0.00019 0.00004 -0.00014 3.11612 D17 -1.04749 0.00000 -0.00001 0.00001 -0.00000 -1.04750 D18 1.04929 -0.00000 -0.00015 -0.00005 -0.00020 1.04910 D19 0.96745 -0.00000 -0.00006 -0.00007 -0.00014 0.96731 D20 3.02264 -0.00000 -0.00010 -0.00004 -0.00014 3.02250 D21 -1.15045 0.00000 -0.00012 0.00012 0.00000 -1.15045 D22 -1.17446 -0.00000 -0.00016 -0.00010 -0.00026 -1.17472 D23 0.88074 -0.00001 -0.00020 -0.00006 -0.00027 0.88047 D24 2.99083 0.00000 -0.00022 0.00009 -0.00012 2.99071 D25 3.07003 -0.00000 -0.00012 -0.00007 -0.00019 3.06984 D26 -1.15796 -0.00000 -0.00016 -0.00004 -0.00019 -1.15816 D27 0.95213 0.00001 -0.00017 0.00012 -0.00005 0.95208 D28 -0.98443 -0.00000 0.00017 0.00002 0.00018 -0.98425 D29 1.08254 0.00000 0.00013 0.00010 0.00023 1.08277 D30 -3.10386 -0.00000 -0.00001 0.00004 0.00004 -3.10382 D31 -3.11626 -0.00000 0.00019 -0.00004 0.00014 -3.11612 D32 -1.04929 0.00000 0.00015 0.00005 0.00020 -1.04910 D33 1.04749 -0.00000 0.00001 -0.00001 0.00000 1.04750 D34 1.15679 -0.00000 0.00020 -0.00001 0.00018 1.15697 D35 -3.05943 0.00001 0.00016 0.00007 0.00023 -3.05920 D36 -0.96264 0.00000 0.00002 0.00001 0.00004 -0.96261 D37 1.18916 -0.00001 -0.00039 -0.00006 -0.00044 1.18872 D38 -1.80015 -0.00001 -0.00063 -0.00004 -0.00067 -1.80082 D39 -0.81158 -0.00000 -0.00047 0.00003 -0.00044 -0.81202 D40 2.48229 -0.00000 -0.00071 0.00005 -0.00067 2.48163 D41 -3.02153 -0.00000 -0.00020 -0.00007 -0.00027 -3.02180 D42 0.27234 -0.00000 -0.00045 -0.00005 -0.00050 0.27184 D43 -1.18916 0.00001 0.00039 0.00006 0.00044 -1.18872 D44 3.02153 0.00000 0.00020 0.00007 0.00027 3.02180 D45 0.81158 0.00000 0.00047 -0.00003 0.00044 0.81202 D46 1.80015 0.00001 0.00063 0.00004 0.00067 1.80082 D47 -0.27234 0.00000 0.00045 0.00005 0.00050 -0.27184 D48 -2.48229 0.00000 0.00071 -0.00005 0.00067 -2.48163 D49 0.36253 0.00001 0.00021 0.00006 0.00027 0.36280 D50 2.62136 -0.00001 0.00007 -0.00009 -0.00003 2.62133 D51 -1.64965 0.00000 0.00014 -0.00002 0.00012 -1.64953 D52 -2.62136 0.00001 -0.00007 0.00009 0.00003 -2.62133 D53 -0.36253 -0.00001 -0.00021 -0.00006 -0.00027 -0.36280 D54 1.64965 -0.00000 -0.00014 0.00002 -0.00012 1.64953 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001009 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-3.244738D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.527 -DE/DX = 0.0 ! ! R2 R(1,6) 1.6046 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,20) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.527 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0968 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0973 -DE/DX = 0.0 ! ! R8 R(3,4) 1.6046 -DE/DX = 0.0 ! ! R9 R(3,15) 1.094 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4598 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0946 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0921 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4598 -DE/DX = 0.0 ! ! R15 R(5,9) 1.4698 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0946 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0939 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0939 -DE/DX = 0.0 ! ! R20 R(9,12) 1.1089 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.4995 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.3285 -DE/DX = 0.0 ! ! A3 A(2,1,20) 112.7628 -DE/DX = 0.0 ! ! A4 A(6,1,19) 109.0581 -DE/DX = 0.0 ! ! A5 A(6,1,20) 105.4689 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.4803 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5514 -DE/DX = 0.0 ! ! A8 A(1,2,17) 110.1885 -DE/DX = 0.0 ! ! A9 A(1,2,18) 109.0304 -DE/DX = 0.0 ! ! A10 A(3,2,17) 110.1885 -DE/DX = 0.0 ! ! A11 A(3,2,18) 109.0304 -DE/DX = 0.0 ! ! A12 A(17,2,18) 106.7168 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.4995 -DE/DX = 0.0 ! ! A14 A(2,3,15) 112.7628 -DE/DX = 0.0 ! ! A15 A(2,3,16) 111.3285 -DE/DX = 0.0 ! ! A16 A(4,3,15) 105.4689 -DE/DX = 0.0 ! ! A17 A(4,3,16) 109.0581 -DE/DX = 0.0 ! ! A18 A(15,3,16) 107.4803 -DE/DX = 0.0 ! ! A19 A(3,4,5) 103.3638 -DE/DX = 0.0 ! ! A20 A(3,4,13) 106.7721 -DE/DX = 0.0 ! ! A21 A(3,4,14) 109.6535 -DE/DX = 0.0 ! ! A22 A(5,4,13) 112.1339 -DE/DX = 0.0 ! ! A23 A(5,4,14) 113.5847 -DE/DX = 0.0 ! ! A24 A(13,4,14) 110.8335 -DE/DX = 0.0 ! ! A25 A(4,5,6) 117.431 -DE/DX = 0.0 ! ! A26 A(4,5,9) 120.9894 -DE/DX = 0.0 ! ! A27 A(6,5,9) 120.9894 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3638 -DE/DX = 0.0 ! ! A29 A(1,6,7) 109.6535 -DE/DX = 0.0 ! ! A30 A(1,6,8) 106.7721 -DE/DX = 0.0 ! ! A31 A(5,6,7) 113.5847 -DE/DX = 0.0 ! ! A32 A(5,6,8) 112.1339 -DE/DX = 0.0 ! ! A33 A(7,6,8) 110.8335 -DE/DX = 0.0 ! ! A34 A(5,9,10) 113.4452 -DE/DX = 0.0 ! ! A35 A(5,9,11) 113.4452 -DE/DX = 0.0 ! ! A36 A(5,9,12) 104.7271 -DE/DX = 0.0 ! ! A37 A(10,9,11) 112.098 -DE/DX = 0.0 ! ! A38 A(10,9,12) 106.1349 -DE/DX = 0.0 ! ! A39 A(11,9,12) 106.1349 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.4306 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 67.2913 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -175.8997 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 65.9161 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) -171.362 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) -54.5531 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -173.1844 -DE/DX = 0.0 ! ! D8 D(20,1,2,17) -50.4625 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 66.3464 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 56.4034 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.8378 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -62.0252 -DE/DX = 0.0 ! ! D13 D(19,1,6,5) -66.2789 -DE/DX = 0.0 ! ! D14 D(19,1,6,7) 55.1554 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) 175.2924 -DE/DX = 0.0 ! ! D16 D(20,1,6,5) 178.5486 -DE/DX = 0.0 ! ! D17 D(20,1,6,7) -60.017 -DE/DX = 0.0 ! ! D18 D(20,1,6,8) 60.12 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.4306 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) 173.1844 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -65.9161 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -67.2913 -DE/DX = 0.0 ! ! D23 D(17,2,3,15) 50.4625 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) 171.362 -DE/DX = 0.0 ! ! D25 D(18,2,3,4) 175.8997 -DE/DX = 0.0 ! ! D26 D(18,2,3,15) -66.3464 -DE/DX = 0.0 ! ! D27 D(18,2,3,16) 54.5531 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -56.4034 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 62.0252 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -177.8378 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) -178.5486 -DE/DX = 0.0 ! ! D32 D(15,3,4,13) -60.12 -DE/DX = 0.0 ! ! D33 D(15,3,4,14) 60.017 -DE/DX = 0.0 ! ! D34 D(16,3,4,5) 66.2789 -DE/DX = 0.0 ! ! D35 D(16,3,4,13) -175.2924 -DE/DX = 0.0 ! ! D36 D(16,3,4,14) -55.1554 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 68.1339 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -103.1411 -DE/DX = 0.0 ! ! D39 D(13,4,5,6) -46.5002 -DE/DX = 0.0 ! ! D40 D(13,4,5,9) 142.2248 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -173.121 -DE/DX = 0.0 ! ! D42 D(14,4,5,9) 15.604 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) -68.1339 -DE/DX = 0.0 ! ! D44 D(4,5,6,7) 173.121 -DE/DX = 0.0 ! ! D45 D(4,5,6,8) 46.5002 -DE/DX = 0.0 ! ! D46 D(9,5,6,1) 103.1411 -DE/DX = 0.0 ! ! D47 D(9,5,6,7) -15.604 -DE/DX = 0.0 ! ! D48 D(9,5,6,8) -142.2248 -DE/DX = 0.0 ! ! D49 D(4,5,9,10) 20.7713 -DE/DX = 0.0 ! ! D50 D(4,5,9,11) 150.1928 -DE/DX = 0.0 ! ! D51 D(4,5,9,12) -94.518 -DE/DX = 0.0 ! ! D52 D(6,5,9,10) -150.1928 -DE/DX = 0.0 ! ! D53 D(6,5,9,11) -20.7713 -DE/DX = 0.0 ! ! D54 D(6,5,9,12) 94.518 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115326 0.090020 -0.071668 2 6 0 0.142124 -0.128581 1.439351 3 6 0 1.540265 0.090020 2.013024 4 6 0 2.086998 1.546765 1.621126 5 6 0 2.008797 1.555609 0.163434 6 6 0 0.679010 1.546765 -0.438767 7 1 0 0.689662 1.673891 -1.523357 8 1 0 0.008406 2.272710 0.031701 9 6 0 3.213653 1.381497 -0.660114 10 1 0 4.040577 0.904225 -0.126186 11 1 0 3.016458 0.904225 -1.624477 12 1 0 3.549623 2.413001 -0.889758 13 1 0 1.405126 2.272710 2.075109 14 1 0 3.101418 1.673891 2.005054 15 1 0 1.559353 0.055583 3.106291 16 1 0 2.243621 -0.666277 1.647632 17 1 0 -0.577199 0.537670 1.931026 18 1 0 -0.177898 -1.155140 1.658094 19 1 0 0.711189 -0.666277 -0.594324 20 1 0 -0.896378 0.055583 -0.486457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526985 0.000000 3 C 2.525151 1.526985 0.000000 4 C 2.979118 2.573394 1.604558 0.000000 5 C 2.405922 2.819385 2.405922 1.459815 0.000000 6 C 1.604558 2.573394 2.979118 2.495113 1.459815 7 H 2.223941 3.510890 3.967135 3.443324 2.144615 8 H 2.187751 2.786675 3.322103 2.715477 2.129121 9 C 3.407904 4.015269 3.407904 2.549652 1.469771 10 H 4.009176 4.326145 3.389795 2.698597 2.153209 11 H 3.389795 4.326145 4.009176 3.436669 2.153209 12 H 4.226098 4.847209 4.226098 3.032190 2.053893 13 H 3.322103 2.786675 2.187751 1.094553 2.129121 14 H 3.967135 3.510890 2.223941 1.092067 2.144615 15 H 3.490820 2.195710 1.093976 2.169734 3.333539 16 H 2.838594 2.179171 1.095539 2.218736 2.682306 17 H 2.165818 1.096841 2.165818 2.865703 3.293624 18 H 2.151390 1.097309 2.151390 3.525820 3.789961 19 H 1.095539 2.179171 2.838594 3.420325 2.682306 20 H 1.093976 2.195710 3.490820 3.945385 3.333539 6 7 8 9 10 6 C 0.000000 7 H 1.092067 0.000000 8 H 1.094553 1.800250 0.000000 9 C 2.549652 2.683508 3.398012 0.000000 10 H 3.436669 3.711213 4.260996 1.093924 0.000000 11 H 2.698597 2.452873 3.696492 1.093924 1.814855 12 H 3.032190 3.021110 3.661829 1.108879 1.760819 13 H 2.715477 3.717449 2.475145 3.398012 3.696492 14 H 3.443324 4.273903 3.717449 2.683508 2.452873 15 H 3.945385 4.980856 4.095631 4.322102 4.162399 16 H 3.420325 4.236313 4.030517 3.234198 2.973542 17 H 2.865703 3.850805 2.638320 4.668684 5.068563 18 H 3.525820 4.344849 3.798687 4.828171 5.021968 19 H 2.218736 2.517926 3.086010 3.234198 3.710856 20 H 2.169734 2.491908 2.450055 4.322102 5.022301 11 12 13 14 15 11 H 0.000000 12 H 1.760819 0.000000 13 H 4.260996 3.661829 0.000000 14 H 3.711213 3.021110 1.800250 0.000000 15 H 5.022301 5.048465 2.450055 2.491908 0.000000 16 H 3.710856 4.198326 3.086010 2.517926 1.765500 17 H 5.068563 5.338946 2.638320 3.850805 2.485661 18 H 5.021968 5.754789 3.798687 4.344849 2.565379 19 H 2.973542 4.198326 4.030517 4.236313 3.864585 20 H 4.162399 5.048465 4.095631 4.980856 4.351834 16 17 18 19 20 16 H 0.000000 17 H 3.080069 0.000000 18 H 2.470395 1.760551 0.000000 19 H 2.715643 3.080069 2.470395 0.000000 20 H 3.864585 2.485661 2.565379 1.765500 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318416 -0.984423 1.262576 2 6 0 0.980855 -1.531013 0.000000 3 6 0 0.318416 -0.984423 -1.262576 4 6 0 0.318416 0.620064 -1.247557 5 6 0 -0.366092 0.945813 -0.000000 6 6 0 0.318416 0.620064 1.247557 7 1 0 -0.191960 0.995702 2.136951 8 1 0 1.366383 0.935835 1.237573 9 6 0 -1.764106 1.399442 -0.000000 10 1 0 -2.310423 1.125976 -0.907427 11 1 0 -2.310423 1.125976 0.907427 12 1 0 -1.701238 2.506538 -0.000000 13 1 0 1.366383 0.935835 -1.237573 14 1 0 -0.191960 0.995702 -2.136951 15 1 0 0.849795 -1.267666 -2.175917 16 1 0 -0.712989 -1.341270 -1.357821 17 1 0 2.051184 -1.291314 0.000000 18 1 0 0.902520 -2.625522 0.000000 19 1 0 -0.712989 -1.341270 1.357821 20 1 0 0.849795 -1.267666 2.175917 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7715754 2.4845864 1.8373766 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.47905 -10.38787 -10.38786 -10.38425 -10.37843 Alpha occ. eigenvalues -- -10.37842 -10.35303 -1.05957 -0.96252 -0.93993 Alpha occ. eigenvalues -- -0.89127 -0.80896 -0.76934 -0.72988 -0.67206 Alpha occ. eigenvalues -- -0.66165 -0.63060 -0.62298 -0.59794 -0.59427 Alpha occ. eigenvalues -- -0.58314 -0.56499 -0.54661 -0.53761 -0.50863 Alpha occ. eigenvalues -- -0.50489 -0.50328 Alpha virt. eigenvalues -- -0.29144 -0.08781 -0.05874 -0.04678 -0.04169 Alpha virt. eigenvalues -- -0.03542 -0.02195 -0.01752 -0.01182 0.00011 Alpha virt. eigenvalues -- 0.00920 0.01613 0.02037 0.02910 0.04151 Alpha virt. eigenvalues -- 0.04763 0.05627 0.08765 0.10289 0.13466 Alpha virt. eigenvalues -- 0.14297 0.31299 0.32482 0.34633 0.34896 Alpha virt. eigenvalues -- 0.35422 0.37288 0.40367 0.40605 0.42615 Alpha virt. eigenvalues -- 0.45083 0.47579 0.49743 0.53790 0.55376 Alpha virt. eigenvalues -- 0.56632 0.57721 0.58406 0.60032 0.64987 Alpha virt. eigenvalues -- 0.66030 0.67470 0.67550 0.70143 0.71324 Alpha virt. eigenvalues -- 0.72585 0.75550 0.75767 0.77346 0.77658 Alpha virt. eigenvalues -- 0.79091 0.79899 0.80021 0.88154 0.96180 Alpha virt. eigenvalues -- 1.02798 1.02848 1.11291 1.13342 1.19744 Alpha virt. eigenvalues -- 1.22149 1.34604 1.38130 1.41204 1.49216 Alpha virt. eigenvalues -- 1.49763 1.54077 1.60912 1.61244 1.68107 Alpha virt. eigenvalues -- 1.72286 1.72814 1.76631 1.78670 1.80598 Alpha virt. eigenvalues -- 1.81864 1.87032 1.88939 1.92966 1.97625 Alpha virt. eigenvalues -- 1.98914 2.07762 2.09790 2.11626 2.12263 Alpha virt. eigenvalues -- 2.15780 2.19063 2.19643 2.22575 2.26404 Alpha virt. eigenvalues -- 2.30235 2.41478 2.43870 2.51797 2.54462 Alpha virt. eigenvalues -- 2.60289 2.62289 3.92117 3.99197 4.04557 Alpha virt. eigenvalues -- 4.15379 4.33960 4.36235 4.39641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087938 0.368986 -0.050585 -0.018300 -0.016588 0.290377 2 C 0.368986 5.021632 0.368986 -0.042044 -0.021980 -0.042044 3 C -0.050585 0.368986 5.087938 0.290377 -0.016588 -0.018300 4 C -0.018300 -0.042044 0.290377 5.154173 0.402263 -0.056012 5 C -0.016588 -0.021980 -0.016588 0.402263 4.788188 0.402263 6 C 0.290377 -0.042044 -0.018300 -0.056012 0.402263 5.154173 7 H -0.020184 0.003291 0.000092 0.004247 -0.035049 0.374940 8 H -0.024982 -0.003773 0.000260 -0.004481 -0.034543 0.370115 9 C -0.001504 0.000346 -0.001504 -0.052635 0.390744 -0.052635 10 H -0.000400 0.000069 -0.000149 -0.003411 -0.030140 0.003663 11 H -0.000149 0.000069 -0.000400 0.003663 -0.030140 -0.003411 12 H 0.000345 -0.000045 0.000345 -0.000946 -0.014741 -0.000946 13 H 0.000260 -0.003773 -0.024982 0.370115 -0.034543 -0.004481 14 H 0.000092 0.003291 -0.020184 0.374940 -0.035049 0.004247 15 H 0.003998 -0.025163 0.377497 -0.027258 0.003562 0.000198 16 H -0.002557 -0.036832 0.377408 -0.037284 -0.007285 -0.000178 17 H -0.039199 0.382223 -0.039199 -0.002281 -0.002607 -0.002281 18 H -0.027608 0.371860 -0.027608 0.003726 0.001345 0.003726 19 H 0.377408 -0.036832 -0.002557 -0.000178 -0.007285 -0.037284 20 H 0.377497 -0.025163 0.003998 0.000198 0.003562 -0.027258 7 8 9 10 11 12 1 C -0.020184 -0.024982 -0.001504 -0.000400 -0.000149 0.000345 2 C 0.003291 -0.003773 0.000346 0.000069 0.000069 -0.000045 3 C 0.000092 0.000260 -0.001504 -0.000149 -0.000400 0.000345 4 C 0.004247 -0.004481 -0.052635 -0.003411 0.003663 -0.000946 5 C -0.035049 -0.034543 0.390744 -0.030140 -0.030140 -0.014741 6 C 0.374940 0.370115 -0.052635 0.003663 -0.003411 -0.000946 7 H 0.485135 -0.025194 -0.005048 0.000120 0.003493 -0.000006 8 H -0.025194 0.486631 0.003819 -0.000098 0.000138 -0.000315 9 C -0.005048 0.003819 5.180381 0.369384 0.369384 0.341721 10 H 0.000120 -0.000098 0.369384 0.460798 -0.021403 -0.017137 11 H 0.003493 0.000138 0.369384 -0.021403 0.460798 -0.017137 12 H -0.000006 -0.000315 0.341721 -0.017137 -0.017137 0.444862 13 H -0.000087 0.003150 0.003819 0.000138 -0.000098 -0.000315 14 H -0.000128 -0.000087 -0.005048 0.003493 0.000120 -0.000006 15 H 0.000008 -0.000078 -0.000081 -0.000022 0.000009 -0.000005 16 H -0.000019 0.000103 0.001932 0.000853 -0.000094 -0.000000 17 H -0.000010 0.003629 0.000001 0.000001 0.000001 0.000001 18 H -0.000090 0.000067 -0.000007 -0.000007 -0.000007 0.000001 19 H -0.002436 0.004103 0.001932 -0.000094 0.000853 -0.000000 20 H -0.002882 -0.005062 -0.000081 0.000009 -0.000022 -0.000005 13 14 15 16 17 18 1 C 0.000260 0.000092 0.003998 -0.002557 -0.039199 -0.027608 2 C -0.003773 0.003291 -0.025163 -0.036832 0.382223 0.371860 3 C -0.024982 -0.020184 0.377497 0.377408 -0.039199 -0.027608 4 C 0.370115 0.374940 -0.027258 -0.037284 -0.002281 0.003726 5 C -0.034543 -0.035049 0.003562 -0.007285 -0.002607 0.001345 6 C -0.004481 0.004247 0.000198 -0.000178 -0.002281 0.003726 7 H -0.000087 -0.000128 0.000008 -0.000019 -0.000010 -0.000090 8 H 0.003150 -0.000087 -0.000078 0.000103 0.003629 0.000067 9 C 0.003819 -0.005048 -0.000081 0.001932 0.000001 -0.000007 10 H 0.000138 0.003493 -0.000022 0.000853 0.000001 -0.000007 11 H -0.000098 0.000120 0.000009 -0.000094 0.000001 -0.000007 12 H -0.000315 -0.000006 -0.000005 -0.000000 0.000001 0.000001 13 H 0.486631 -0.025194 -0.005062 0.004103 0.003629 0.000067 14 H -0.025194 0.485135 -0.002882 -0.002436 -0.000010 -0.000090 15 H -0.005062 -0.002882 0.480678 -0.026371 -0.003790 -0.000739 16 H 0.004103 -0.002436 -0.026371 0.530927 0.004602 -0.003693 17 H 0.003629 -0.000010 -0.003790 0.004602 0.535676 -0.025698 18 H 0.000067 -0.000090 -0.000739 -0.003693 -0.025698 0.496692 19 H 0.000103 -0.000019 -0.000076 0.003580 0.004602 -0.003693 20 H -0.000078 0.000008 -0.000120 -0.000076 -0.003790 -0.000739 19 20 1 C 0.377408 0.377497 2 C -0.036832 -0.025163 3 C -0.002557 0.003998 4 C -0.000178 0.000198 5 C -0.007285 0.003562 6 C -0.037284 -0.027258 7 H -0.002436 -0.002882 8 H 0.004103 -0.005062 9 C 0.001932 -0.000081 10 H -0.000094 0.000009 11 H 0.000853 -0.000022 12 H -0.000000 -0.000005 13 H 0.000103 -0.000078 14 H -0.000019 0.000008 15 H -0.000076 -0.000120 16 H 0.003580 -0.000076 17 H 0.004602 -0.003790 18 H -0.003693 -0.000739 19 H 0.530927 -0.026371 20 H -0.026371 0.480678 Mulliken charges: 1 1 C -0.304843 2 C -0.283103 3 C -0.304843 4 C -0.358870 5 C 0.294612 6 C -0.358870 7 H 0.219808 8 H 0.226600 9 C -0.544919 10 H 0.234333 11 H 0.234333 12 H 0.264330 13 H 0.226600 14 H 0.219808 15 H 0.225699 16 H 0.193317 17 H 0.184499 18 H 0.212496 19 H 0.193317 20 H 0.225699 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.114172 2 C 0.113892 3 C 0.114172 4 C 0.087537 5 C 0.294612 6 C 0.087537 9 C 0.188078 Electronic spatial extent (au): = 764.1778 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8793 Y= 1.6447 Z= -0.0000 Tot= 1.8650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8315 YY= -33.0845 ZZ= -34.3547 XY= -4.7243 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7413 YY= 1.0058 ZZ= -0.2645 XY= -4.7243 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.4429 YYY= 4.1600 ZZZ= -0.0000 XYY= -4.7787 XXY= 7.1027 XXZ= -0.0000 XZZ= 1.3305 YZZ= -0.2032 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -248.3862 YYYY= -340.2937 ZZZZ= -300.1190 XXXY= 79.5656 XXXZ= 0.0000 YYYX= 69.8343 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -93.7579 XXZZ= -91.7172 YYZZ= -111.5871 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 25.1339 N-N= 3.201953247476D+02 E-N=-1.262889732385D+03 KE= 2.715270920039D+02 Symmetry A' KE= 1.881095895201D+02 Symmetry A" KE= 8.341750248385D+01 B after Tr= 0.014907 -0.078870 -0.010190 Rot= 0.999995 -0.001849 -0.000000 -0.002705 Ang= -0.38 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 C,5,B8,6,A7,1,D6,0 H,9,B9,5,A8,6,D7,0 H,9,B10,5,A9,6,D8,0 H,9,B11,5,A10,6,D9,0 H,4,B12,3,A11,2,D10,0 H,4,B13,3,A12,2,D11,0 H,3,B14,2,A13,1,D12,0 H,3,B15,2,A14,1,D13,0 H,2,B16,1,A15,6,D14,0 H,2,B17,1,A16,6,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.52698519 B2=1.52698519 B3=1.60455804 B4=1.45981497 B5=1.60455804 B6=1.09206685 B7=1.09455304 B8=1.46977061 B9=1.09392424 B10=1.09392424 B11=1.10887878 B12=1.09455304 B13=1.09206685 B14=1.09397563 B15=1.09553943 B16=1.09684083 B17=1.09730873 B18=1.09553943 B19=1.09397563 A1=111.55140559 A2=110.49945123 A3=103.36378513 A4=110.49945123 A5=109.65349641 A6=106.7720922 A7=120.98935733 A8=113.44523894 A9=113.44523894 A10=104.72709672 A11=106.7720922 A12=109.65349641 A13=112.76277824 A14=111.32852529 A15=110.18851764 A16=109.03044286 A17=111.32852529 A18=112.76277824 D1=55.43056659 D2=-56.40344524 D3=-55.43056659 D4=177.83781838 D5=-62.02517769 D6=103.14107123 D7=-150.19275947 D8=-20.7712906 D9=94.51797497 D10=62.02517769 D11=-177.83781838 D12=173.18438248 D13=-65.91608407 D14=67.29134658 D15=-175.89973896 D16=65.91608407 D17=-173.18438248 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C7H13(1+)\BESSELMAN\24-Jul- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H13(+1) 1-meth ylcyclohezene tertiary cation\\1,1\C,0.1153264235,0.090019795,-0.07166 79262\C,0.1421240209,-0.1285808172,1.439351414\C,1.5402646644,0.090019 7948,2.0130240549\C,2.0869976034,1.5467647084,1.6211263116\C,2.0087974 55,1.5556094543,0.1634342121\C,0.6790098223,1.5467647086,-0.4387670596 \H,0.689662454,1.6738912356,-1.5233570183\H,0.0084055851,2.2727098033, 0.0317008294\C,3.2136534358,1.3814966404,-0.6601144835\H,4.0405766256, 0.9042247006,-0.1261858535\H,3.0164576054,0.9042247007,-1.6244772515\H ,3.5496230548,2.4130006047,-0.889757981\H,1.4051255049,2.2727098031,2. 0751092615\H,3.1014179463,1.6738912353,2.005053681\H,1.5593534364,0.05 55833924,3.106290915\H,2.2436211253,-0.6662771079,1.6476320307\H,-0.57 71986666,0.5376703454,1.9310261624\H,-0.1778978325,-1.1551401363,1.658 0942215\H,0.7111889948,-0.6662771077,-0.5943240642\H,-0.8963783535,0.0 555833927,-0.4864573341\\Version=ES64L-G16RevC.01\State=1-A'\HF=-274.3 023346\RMSD=2.787e-09\RMSF=2.062e-05\Dipole=0.4832248,0.4425023,-0.330 2961\Quadrupole=1.5393025,-2.1537004,0.6143979,2.2889128,-1.1865654,-1 .5645282\PG=CS [SG(C3H3),X(C4H10)]\\@ The archive entry for this job was punched. DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 10 minutes 13.0 seconds. Elapsed time: 0 days 0 hours 10 minutes 12.9 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 05:56:35 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/509365/Gau-4225.chk" --------------------------------------------- C7H13(+1) 1-methylcyclohezene tertiary cation --------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1153264235,0.090019795,-0.0716679262 C,0,0.1421240209,-0.1285808172,1.439351414 C,0,1.5402646644,0.0900197948,2.0130240549 C,0,2.0869976034,1.5467647084,1.6211263116 C,0,2.008797455,1.5556094543,0.1634342121 C,0,0.6790098223,1.5467647086,-0.4387670596 H,0,0.689662454,1.6738912356,-1.5233570183 H,0,0.0084055851,2.2727098033,0.0317008294 C,0,3.2136534358,1.3814966404,-0.6601144835 H,0,4.0405766256,0.9042247006,-0.1261858535 H,0,3.0164576054,0.9042247007,-1.6244772515 H,0,3.5496230548,2.4130006047,-0.889757981 H,0,1.4051255049,2.2727098031,2.0751092615 H,0,3.1014179463,1.6738912353,2.005053681 H,0,1.5593534364,0.0555833924,3.106290915 H,0,2.2436211253,-0.6662771079,1.6476320307 H,0,-0.5771986666,0.5376703454,1.9310261624 H,0,-0.1778978325,-1.1551401363,1.6580942215 H,0,0.7111889948,-0.6662771077,-0.5943240642 H,0,-0.8963783535,0.0555833927,-0.4864573341 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.527 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.6046 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.094 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.527 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.0968 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.0973 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.6046 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.094 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.0955 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4598 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0946 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.0921 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4598 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.4698 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0921 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0946 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0939 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0939 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.1089 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.4995 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 111.3285 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 112.7628 calculate D2E/DX2 analytically ! ! A4 A(6,1,19) 109.0581 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 105.4689 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 107.4803 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.5514 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 110.1885 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 109.0304 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 110.1885 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 109.0304 calculate D2E/DX2 analytically ! ! A12 A(17,2,18) 106.7168 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.4995 calculate D2E/DX2 analytically ! ! A14 A(2,3,15) 112.7628 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 111.3285 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 105.4689 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 109.0581 calculate D2E/DX2 analytically ! ! A18 A(15,3,16) 107.4803 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 103.3638 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 106.7721 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 109.6535 calculate D2E/DX2 analytically ! ! A22 A(5,4,13) 112.1339 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 113.5847 calculate D2E/DX2 analytically ! ! A24 A(13,4,14) 110.8335 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 117.431 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 120.9894 calculate D2E/DX2 analytically ! ! A27 A(6,5,9) 120.9894 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3638 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 109.6535 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 106.7721 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 113.5847 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 112.1339 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 110.8335 calculate D2E/DX2 analytically ! ! A34 A(5,9,10) 113.4452 calculate D2E/DX2 analytically ! ! A35 A(5,9,11) 113.4452 calculate D2E/DX2 analytically ! ! A36 A(5,9,12) 104.7271 calculate D2E/DX2 analytically ! ! A37 A(10,9,11) 112.098 calculate D2E/DX2 analytically ! ! A38 A(10,9,12) 106.1349 calculate D2E/DX2 analytically ! ! A39 A(11,9,12) 106.1349 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.4306 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 67.2913 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) -175.8997 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) 65.9161 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,17) -171.362 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,18) -54.5531 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) -173.1844 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,17) -50.4625 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,18) 66.3464 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 56.4034 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 177.8378 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -62.0252 calculate D2E/DX2 analytically ! ! D13 D(19,1,6,5) -66.2789 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,7) 55.1554 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,8) 175.2924 calculate D2E/DX2 analytically ! ! D16 D(20,1,6,5) 178.5486 calculate D2E/DX2 analytically ! ! D17 D(20,1,6,7) -60.017 calculate D2E/DX2 analytically ! ! D18 D(20,1,6,8) 60.12 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.4306 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) 173.1844 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -65.9161 calculate D2E/DX2 analytically ! ! D22 D(17,2,3,4) -67.2913 calculate D2E/DX2 analytically ! ! D23 D(17,2,3,15) 50.4625 calculate D2E/DX2 analytically ! ! D24 D(17,2,3,16) 171.362 calculate D2E/DX2 analytically ! ! D25 D(18,2,3,4) 175.8997 calculate D2E/DX2 analytically ! ! D26 D(18,2,3,15) -66.3464 calculate D2E/DX2 analytically ! ! D27 D(18,2,3,16) 54.5531 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -56.4034 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,13) 62.0252 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,14) -177.8378 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,5) -178.5486 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,13) -60.12 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,14) 60.017 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,5) 66.2789 calculate D2E/DX2 analytically ! ! D35 D(16,3,4,13) -175.2924 calculate D2E/DX2 analytically ! ! D36 D(16,3,4,14) -55.1554 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 68.1339 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -103.1411 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,6) -46.5002 calculate D2E/DX2 analytically ! ! D40 D(13,4,5,9) 142.2248 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -173.121 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,9) 15.604 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,1) -68.1339 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,7) 173.121 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,8) 46.5002 calculate D2E/DX2 analytically ! ! D46 D(9,5,6,1) 103.1411 calculate D2E/DX2 analytically ! ! D47 D(9,5,6,7) -15.604 calculate D2E/DX2 analytically ! ! D48 D(9,5,6,8) -142.2248 calculate D2E/DX2 analytically ! ! D49 D(4,5,9,10) 20.7713 calculate D2E/DX2 analytically ! ! D50 D(4,5,9,11) 150.1928 calculate D2E/DX2 analytically ! ! D51 D(4,5,9,12) -94.518 calculate D2E/DX2 analytically ! ! D52 D(6,5,9,10) -150.1928 calculate D2E/DX2 analytically ! ! D53 D(6,5,9,11) -20.7713 calculate D2E/DX2 analytically ! ! D54 D(6,5,9,12) 94.518 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115326 0.090020 -0.071668 2 6 0 0.142124 -0.128581 1.439351 3 6 0 1.540265 0.090020 2.013024 4 6 0 2.086998 1.546765 1.621126 5 6 0 2.008797 1.555609 0.163434 6 6 0 0.679010 1.546765 -0.438767 7 1 0 0.689662 1.673891 -1.523357 8 1 0 0.008406 2.272710 0.031701 9 6 0 3.213653 1.381497 -0.660114 10 1 0 4.040577 0.904225 -0.126186 11 1 0 3.016458 0.904225 -1.624477 12 1 0 3.549623 2.413001 -0.889758 13 1 0 1.405126 2.272710 2.075109 14 1 0 3.101418 1.673891 2.005054 15 1 0 1.559353 0.055583 3.106291 16 1 0 2.243621 -0.666277 1.647632 17 1 0 -0.577199 0.537670 1.931026 18 1 0 -0.177898 -1.155140 1.658094 19 1 0 0.711189 -0.666277 -0.594324 20 1 0 -0.896378 0.055583 -0.486457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526985 0.000000 3 C 2.525151 1.526985 0.000000 4 C 2.979118 2.573394 1.604558 0.000000 5 C 2.405922 2.819385 2.405922 1.459815 0.000000 6 C 1.604558 2.573394 2.979118 2.495113 1.459815 7 H 2.223941 3.510890 3.967135 3.443324 2.144615 8 H 2.187751 2.786675 3.322103 2.715477 2.129121 9 C 3.407904 4.015269 3.407904 2.549652 1.469771 10 H 4.009176 4.326145 3.389795 2.698597 2.153209 11 H 3.389795 4.326145 4.009176 3.436669 2.153209 12 H 4.226098 4.847209 4.226098 3.032190 2.053893 13 H 3.322103 2.786675 2.187751 1.094553 2.129121 14 H 3.967135 3.510890 2.223941 1.092067 2.144615 15 H 3.490820 2.195710 1.093976 2.169734 3.333539 16 H 2.838594 2.179171 1.095539 2.218736 2.682306 17 H 2.165818 1.096841 2.165818 2.865703 3.293624 18 H 2.151390 1.097309 2.151390 3.525820 3.789961 19 H 1.095539 2.179171 2.838594 3.420325 2.682306 20 H 1.093976 2.195710 3.490820 3.945385 3.333539 6 7 8 9 10 6 C 0.000000 7 H 1.092067 0.000000 8 H 1.094553 1.800250 0.000000 9 C 2.549652 2.683508 3.398012 0.000000 10 H 3.436669 3.711213 4.260996 1.093924 0.000000 11 H 2.698597 2.452873 3.696492 1.093924 1.814855 12 H 3.032190 3.021110 3.661829 1.108879 1.760819 13 H 2.715477 3.717449 2.475145 3.398012 3.696492 14 H 3.443324 4.273903 3.717449 2.683508 2.452873 15 H 3.945385 4.980856 4.095631 4.322102 4.162399 16 H 3.420325 4.236313 4.030517 3.234198 2.973542 17 H 2.865703 3.850805 2.638320 4.668684 5.068563 18 H 3.525820 4.344849 3.798687 4.828171 5.021968 19 H 2.218736 2.517926 3.086010 3.234198 3.710856 20 H 2.169734 2.491908 2.450055 4.322102 5.022301 11 12 13 14 15 11 H 0.000000 12 H 1.760819 0.000000 13 H 4.260996 3.661829 0.000000 14 H 3.711213 3.021110 1.800250 0.000000 15 H 5.022301 5.048465 2.450055 2.491908 0.000000 16 H 3.710856 4.198326 3.086010 2.517926 1.765500 17 H 5.068563 5.338946 2.638320 3.850805 2.485661 18 H 5.021968 5.754789 3.798687 4.344849 2.565379 19 H 2.973542 4.198326 4.030517 4.236313 3.864585 20 H 4.162399 5.048465 4.095631 4.980856 4.351834 16 17 18 19 20 16 H 0.000000 17 H 3.080069 0.000000 18 H 2.470395 1.760551 0.000000 19 H 2.715643 3.080069 2.470395 0.000000 20 H 3.864585 2.485661 2.565379 1.765500 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318416 -0.984423 1.262576 2 6 0 0.980855 -1.531013 0.000000 3 6 0 0.318416 -0.984423 -1.262576 4 6 0 0.318416 0.620064 -1.247557 5 6 0 -0.366092 0.945813 -0.000000 6 6 0 0.318416 0.620064 1.247557 7 1 0 -0.191960 0.995702 2.136951 8 1 0 1.366383 0.935835 1.237573 9 6 0 -1.764106 1.399442 -0.000000 10 1 0 -2.310423 1.125976 -0.907427 11 1 0 -2.310423 1.125976 0.907427 12 1 0 -1.701238 2.506538 -0.000000 13 1 0 1.366383 0.935835 -1.237573 14 1 0 -0.191960 0.995702 -2.136951 15 1 0 0.849795 -1.267666 -2.175917 16 1 0 -0.712989 -1.341270 -1.357821 17 1 0 2.051184 -1.291314 0.000000 18 1 0 0.902520 -2.625522 0.000000 19 1 0 -0.712989 -1.341270 1.357821 20 1 0 0.849795 -1.267666 2.175917 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7715754 2.4845864 1.8373766 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 320.1953247476 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.43D-03 NBF= 79 52 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 79 52 Initial guess from the checkpoint file: "/scratch/webmo-13362/509365/Gau-4225.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=56140406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -274.302334639 A.U. after 1 cycles NFock= 1 Conv=0.97D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 131 NBasis= 131 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 131 NOA= 27 NOB= 27 NVA= 104 NVB= 104 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=56148615. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 6.69D-15 2.38D-09 XBig12= 5.85D+01 2.98D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.69D-15 2.38D-09 XBig12= 4.46D+00 3.91D-01. 42 vectors produced by pass 2 Test12= 6.69D-15 2.38D-09 XBig12= 4.26D-02 3.63D-02. 42 vectors produced by pass 3 Test12= 6.69D-15 2.38D-09 XBig12= 1.13D-04 1.49D-03. 42 vectors produced by pass 4 Test12= 6.69D-15 2.38D-09 XBig12= 1.06D-07 4.50D-05. 28 vectors produced by pass 5 Test12= 6.69D-15 2.38D-09 XBig12= 8.53D-11 1.07D-06. 3 vectors produced by pass 6 Test12= 6.69D-15 2.38D-09 XBig12= 6.11D-14 3.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 241 with 42 vectors. Isotropic polarizability for W= 0.000000 71.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.47905 -10.38787 -10.38786 -10.38425 -10.37843 Alpha occ. eigenvalues -- -10.37842 -10.35303 -1.05957 -0.96252 -0.93993 Alpha occ. eigenvalues -- -0.89127 -0.80896 -0.76934 -0.72988 -0.67206 Alpha occ. eigenvalues -- -0.66165 -0.63060 -0.62298 -0.59794 -0.59427 Alpha occ. eigenvalues -- -0.58314 -0.56499 -0.54661 -0.53761 -0.50863 Alpha occ. eigenvalues -- -0.50489 -0.50328 Alpha virt. eigenvalues -- -0.29144 -0.08781 -0.05874 -0.04678 -0.04169 Alpha virt. eigenvalues -- -0.03542 -0.02195 -0.01752 -0.01182 0.00011 Alpha virt. eigenvalues -- 0.00920 0.01613 0.02037 0.02910 0.04151 Alpha virt. eigenvalues -- 0.04763 0.05627 0.08765 0.10289 0.13466 Alpha virt. eigenvalues -- 0.14297 0.31299 0.32482 0.34633 0.34896 Alpha virt. eigenvalues -- 0.35422 0.37288 0.40367 0.40605 0.42615 Alpha virt. eigenvalues -- 0.45083 0.47579 0.49743 0.53790 0.55376 Alpha virt. eigenvalues -- 0.56632 0.57721 0.58406 0.60032 0.64987 Alpha virt. eigenvalues -- 0.66030 0.67470 0.67550 0.70143 0.71324 Alpha virt. eigenvalues -- 0.72585 0.75550 0.75767 0.77346 0.77658 Alpha virt. eigenvalues -- 0.79091 0.79899 0.80021 0.88154 0.96180 Alpha virt. eigenvalues -- 1.02798 1.02848 1.11291 1.13342 1.19744 Alpha virt. eigenvalues -- 1.22149 1.34604 1.38130 1.41204 1.49216 Alpha virt. eigenvalues -- 1.49763 1.54077 1.60912 1.61244 1.68107 Alpha virt. eigenvalues -- 1.72286 1.72814 1.76632 1.78670 1.80598 Alpha virt. eigenvalues -- 1.81864 1.87032 1.88939 1.92966 1.97625 Alpha virt. eigenvalues -- 1.98914 2.07762 2.09790 2.11626 2.12263 Alpha virt. eigenvalues -- 2.15780 2.19063 2.19643 2.22575 2.26404 Alpha virt. eigenvalues -- 2.30235 2.41478 2.43870 2.51797 2.54462 Alpha virt. eigenvalues -- 2.60289 2.62289 3.92117 3.99197 4.04557 Alpha virt. eigenvalues -- 4.15379 4.33960 4.36235 4.39641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087938 0.368986 -0.050585 -0.018300 -0.016588 0.290377 2 C 0.368986 5.021631 0.368986 -0.042044 -0.021980 -0.042044 3 C -0.050585 0.368986 5.087938 0.290377 -0.016588 -0.018300 4 C -0.018300 -0.042044 0.290377 5.154173 0.402263 -0.056012 5 C -0.016588 -0.021980 -0.016588 0.402263 4.788188 0.402263 6 C 0.290377 -0.042044 -0.018300 -0.056012 0.402263 5.154173 7 H -0.020184 0.003291 0.000092 0.004247 -0.035049 0.374940 8 H -0.024982 -0.003773 0.000260 -0.004481 -0.034543 0.370115 9 C -0.001504 0.000346 -0.001504 -0.052635 0.390744 -0.052635 10 H -0.000400 0.000069 -0.000149 -0.003411 -0.030140 0.003663 11 H -0.000149 0.000069 -0.000400 0.003663 -0.030140 -0.003411 12 H 0.000345 -0.000045 0.000345 -0.000946 -0.014741 -0.000946 13 H 0.000260 -0.003773 -0.024982 0.370115 -0.034543 -0.004481 14 H 0.000092 0.003291 -0.020184 0.374940 -0.035049 0.004247 15 H 0.003998 -0.025163 0.377497 -0.027258 0.003562 0.000198 16 H -0.002557 -0.036832 0.377408 -0.037284 -0.007285 -0.000178 17 H -0.039199 0.382223 -0.039199 -0.002281 -0.002607 -0.002281 18 H -0.027608 0.371860 -0.027608 0.003726 0.001345 0.003726 19 H 0.377408 -0.036832 -0.002557 -0.000178 -0.007285 -0.037284 20 H 0.377497 -0.025163 0.003998 0.000198 0.003562 -0.027258 7 8 9 10 11 12 1 C -0.020184 -0.024982 -0.001504 -0.000400 -0.000149 0.000345 2 C 0.003291 -0.003773 0.000346 0.000069 0.000069 -0.000045 3 C 0.000092 0.000260 -0.001504 -0.000149 -0.000400 0.000345 4 C 0.004247 -0.004481 -0.052635 -0.003411 0.003663 -0.000946 5 C -0.035049 -0.034543 0.390744 -0.030140 -0.030140 -0.014741 6 C 0.374940 0.370115 -0.052635 0.003663 -0.003411 -0.000946 7 H 0.485135 -0.025194 -0.005048 0.000120 0.003493 -0.000006 8 H -0.025194 0.486631 0.003819 -0.000098 0.000138 -0.000315 9 C -0.005048 0.003819 5.180381 0.369384 0.369384 0.341721 10 H 0.000120 -0.000098 0.369384 0.460798 -0.021403 -0.017137 11 H 0.003493 0.000138 0.369384 -0.021403 0.460798 -0.017137 12 H -0.000006 -0.000315 0.341721 -0.017137 -0.017137 0.444862 13 H -0.000087 0.003150 0.003819 0.000138 -0.000098 -0.000315 14 H -0.000128 -0.000087 -0.005048 0.003493 0.000120 -0.000006 15 H 0.000008 -0.000078 -0.000081 -0.000022 0.000009 -0.000005 16 H -0.000019 0.000103 0.001932 0.000853 -0.000094 -0.000000 17 H -0.000010 0.003629 0.000001 0.000001 0.000001 0.000001 18 H -0.000090 0.000067 -0.000007 -0.000007 -0.000007 0.000001 19 H -0.002436 0.004103 0.001932 -0.000094 0.000853 -0.000000 20 H -0.002882 -0.005062 -0.000081 0.000009 -0.000022 -0.000005 13 14 15 16 17 18 1 C 0.000260 0.000092 0.003998 -0.002557 -0.039199 -0.027608 2 C -0.003773 0.003291 -0.025163 -0.036832 0.382223 0.371860 3 C -0.024982 -0.020184 0.377497 0.377408 -0.039199 -0.027608 4 C 0.370115 0.374940 -0.027258 -0.037284 -0.002281 0.003726 5 C -0.034543 -0.035049 0.003562 -0.007285 -0.002607 0.001345 6 C -0.004481 0.004247 0.000198 -0.000178 -0.002281 0.003726 7 H -0.000087 -0.000128 0.000008 -0.000019 -0.000010 -0.000090 8 H 0.003150 -0.000087 -0.000078 0.000103 0.003629 0.000067 9 C 0.003819 -0.005048 -0.000081 0.001932 0.000001 -0.000007 10 H 0.000138 0.003493 -0.000022 0.000853 0.000001 -0.000007 11 H -0.000098 0.000120 0.000009 -0.000094 0.000001 -0.000007 12 H -0.000315 -0.000006 -0.000005 -0.000000 0.000001 0.000001 13 H 0.486631 -0.025194 -0.005062 0.004103 0.003629 0.000067 14 H -0.025194 0.485135 -0.002882 -0.002436 -0.000010 -0.000090 15 H -0.005062 -0.002882 0.480678 -0.026371 -0.003790 -0.000739 16 H 0.004103 -0.002436 -0.026371 0.530927 0.004602 -0.003693 17 H 0.003629 -0.000010 -0.003790 0.004602 0.535676 -0.025698 18 H 0.000067 -0.000090 -0.000739 -0.003693 -0.025698 0.496692 19 H 0.000103 -0.000019 -0.000076 0.003580 0.004602 -0.003693 20 H -0.000078 0.000008 -0.000120 -0.000076 -0.003790 -0.000739 19 20 1 C 0.377408 0.377497 2 C -0.036832 -0.025163 3 C -0.002557 0.003998 4 C -0.000178 0.000198 5 C -0.007285 0.003562 6 C -0.037284 -0.027258 7 H -0.002436 -0.002882 8 H 0.004103 -0.005062 9 C 0.001932 -0.000081 10 H -0.000094 0.000009 11 H 0.000853 -0.000022 12 H -0.000000 -0.000005 13 H 0.000103 -0.000078 14 H -0.000019 0.000008 15 H -0.000076 -0.000120 16 H 0.003580 -0.000076 17 H 0.004602 -0.003790 18 H -0.003693 -0.000739 19 H 0.530927 -0.026371 20 H -0.026371 0.480678 Mulliken charges: 1 1 C -0.304843 2 C -0.283103 3 C -0.304843 4 C -0.358870 5 C 0.294612 6 C -0.358870 7 H 0.219808 8 H 0.226600 9 C -0.544919 10 H 0.234333 11 H 0.234333 12 H 0.264330 13 H 0.226600 14 H 0.219808 15 H 0.225699 16 H 0.193316 17 H 0.184499 18 H 0.212496 19 H 0.193316 20 H 0.225699 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.114172 2 C 0.113892 3 C 0.114172 4 C 0.087537 5 C 0.294612 6 C 0.087537 9 C 0.188078 APT charges: 1 1 C 0.213189 2 C -0.034693 3 C 0.213189 4 C -0.244277 5 C 0.719174 6 C -0.244277 7 H 0.049750 8 H 0.064273 9 C -0.242635 10 H 0.081755 11 H 0.081755 12 H 0.138216 13 H 0.064273 14 H 0.049750 15 H 0.024621 16 H -0.003148 17 H 0.001124 18 H 0.046489 19 H -0.003148 20 H 0.024621 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.234662 2 C 0.012919 3 C 0.234662 4 C -0.130254 5 C 0.719174 6 C -0.130254 9 C 0.059091 Electronic spatial extent (au): = 764.1778 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8793 Y= 1.6447 Z= 0.0000 Tot= 1.8650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8315 YY= -33.0845 ZZ= -34.3547 XY= -4.7243 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7413 YY= 1.0058 ZZ= -0.2645 XY= -4.7243 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.4429 YYY= 4.1600 ZZZ= 0.0000 XYY= -4.7787 XXY= 7.1027 XXZ= 0.0000 XZZ= 1.3305 YZZ= -0.2032 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -248.3862 YYYY= -340.2937 ZZZZ= -300.1190 XXXY= 79.5656 XXXZ= -0.0000 YYYX= 69.8343 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -93.7579 XXZZ= -91.7172 YYZZ= -111.5871 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 25.1339 N-N= 3.201953247476D+02 E-N=-1.262889731940D+03 KE= 2.715270919738D+02 Symmetry A' KE= 1.881095894509D+02 Symmetry A" KE= 8.341750252285D+01 Exact polarizability: 68.485 -11.961 73.128 0.000 -0.000 71.532 Approx polarizability: 98.965 -13.748 106.874 0.000 -0.000 101.505 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0006 -0.0004 0.0003 4.0243 7.5734 10.3651 Low frequencies --- 117.2803 142.5306 174.6589 Diagonal vibrational polarizability: 3.9780024 13.2177278 9.0790408 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A" Frequencies -- 117.2802 142.5303 174.6588 Red. masses -- 2.8143 1.4057 1.4004 Frc consts -- 0.0228 0.0168 0.0252 IR Inten -- 3.2360 0.0454 2.7068 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 -0.01 0.10 -0.01 0.04 -0.09 0.03 -0.02 2 6 0.15 0.02 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.04 3 6 0.07 -0.07 0.01 -0.10 0.01 0.04 0.09 -0.03 -0.02 4 6 -0.12 -0.08 -0.01 0.05 0.02 0.01 -0.04 -0.03 -0.04 5 6 -0.09 -0.02 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 6 6 -0.12 -0.08 0.01 -0.05 -0.02 0.01 0.04 0.03 -0.04 7 1 -0.15 -0.12 0.00 -0.12 -0.06 -0.01 0.09 0.08 -0.04 8 1 -0.14 0.00 0.03 -0.08 0.09 0.06 0.06 -0.05 -0.08 9 6 0.01 0.27 -0.00 -0.00 -0.00 -0.07 -0.00 -0.00 0.08 10 1 -0.05 0.41 -0.00 0.13 0.38 -0.26 0.02 0.40 -0.04 11 1 -0.05 0.41 0.00 -0.13 -0.38 -0.26 -0.02 -0.40 -0.04 12 1 0.27 0.26 0.00 -0.00 -0.00 0.46 -0.00 -0.00 0.64 13 1 -0.14 0.00 -0.03 0.08 -0.09 0.06 -0.06 0.05 -0.08 14 1 -0.15 -0.12 -0.00 0.12 0.06 -0.01 -0.09 -0.08 -0.04 15 1 0.08 -0.03 0.00 -0.22 -0.04 -0.01 0.20 0.00 0.03 16 1 0.10 -0.19 0.03 -0.14 0.08 0.16 0.12 -0.10 -0.12 17 1 0.12 0.17 -0.00 -0.00 -0.00 -0.11 -0.00 -0.00 0.12 18 1 0.30 0.01 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.05 19 1 0.10 -0.19 -0.03 0.14 -0.08 0.16 -0.12 0.10 -0.12 20 1 0.08 -0.03 -0.00 0.22 0.04 -0.01 -0.20 -0.00 0.03 4 5 6 A' A" A" Frequencies -- 299.0148 368.3774 417.2840 Red. masses -- 1.7694 4.0648 2.0311 Frc consts -- 0.0932 0.3250 0.2084 IR Inten -- 1.7700 10.5101 0.7977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.06 -0.02 -0.15 0.17 0.00 0.03 -0.01 2 6 0.10 0.12 0.00 -0.00 -0.00 0.13 0.00 -0.00 0.00 3 6 -0.11 -0.02 0.06 0.02 0.15 0.17 -0.00 -0.03 -0.01 4 6 0.01 -0.02 -0.03 -0.04 0.21 -0.16 0.14 -0.01 -0.06 5 6 0.07 0.00 -0.00 -0.00 -0.00 -0.14 -0.00 0.00 -0.12 6 6 0.01 -0.02 0.03 0.04 -0.21 -0.16 -0.14 0.01 -0.06 7 1 -0.04 -0.01 0.00 0.16 -0.00 -0.18 -0.33 -0.03 -0.14 8 1 0.03 -0.10 0.11 0.06 -0.29 -0.27 -0.17 0.12 0.13 9 6 0.06 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.17 10 1 0.07 -0.06 0.00 -0.09 -0.02 0.06 -0.31 -0.04 0.37 11 1 0.07 -0.06 -0.00 0.09 0.02 0.06 0.31 0.04 0.37 12 1 0.02 -0.04 -0.00 0.00 -0.00 -0.08 -0.00 0.00 0.11 13 1 0.03 -0.10 -0.11 -0.06 0.29 -0.27 0.17 -0.12 0.13 14 1 -0.04 -0.01 -0.00 -0.16 0.00 -0.18 0.33 0.03 -0.14 15 1 -0.31 -0.12 -0.03 -0.03 0.08 0.16 -0.06 -0.11 -0.01 16 1 -0.14 0.01 0.32 0.01 0.17 0.20 -0.03 0.05 0.04 17 1 0.03 0.45 0.00 0.00 -0.00 0.20 0.00 -0.00 -0.02 18 1 0.42 0.10 -0.00 -0.00 -0.00 -0.10 -0.00 -0.00 0.04 19 1 -0.14 0.01 -0.32 -0.01 -0.17 0.20 0.03 -0.05 0.04 20 1 -0.31 -0.12 0.03 0.03 -0.08 0.16 0.06 0.11 -0.01 7 8 9 A' A' A' Frequencies -- 436.2503 510.1385 583.5977 Red. masses -- 2.3401 1.7649 1.7898 Frc consts -- 0.2624 0.2706 0.3592 IR Inten -- 1.2950 1.3692 11.4511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.10 -0.03 0.00 0.08 -0.01 -0.09 0.05 2 6 -0.10 0.09 0.00 -0.06 0.13 0.00 -0.03 0.02 0.00 3 6 0.00 0.02 -0.10 -0.03 0.00 -0.08 -0.01 -0.09 -0.05 4 6 -0.08 -0.01 -0.12 0.06 -0.04 0.05 0.00 -0.02 -0.00 5 6 0.10 -0.06 -0.00 -0.07 -0.13 -0.00 0.06 0.20 -0.00 6 6 -0.08 -0.01 0.12 0.06 -0.04 -0.05 0.00 -0.02 0.00 7 1 -0.32 -0.02 -0.01 0.27 0.14 -0.00 0.07 0.00 0.03 8 1 -0.10 0.06 0.36 0.08 -0.13 -0.30 0.05 -0.16 0.02 9 6 0.14 -0.06 0.00 -0.02 -0.00 0.00 -0.05 0.07 0.00 10 1 0.13 -0.02 -0.00 -0.07 0.12 -0.01 0.07 -0.24 0.02 11 1 0.13 -0.02 0.00 -0.07 0.12 0.01 0.07 -0.24 -0.02 12 1 0.21 -0.06 0.00 0.23 -0.01 -0.00 -0.65 0.08 -0.00 13 1 -0.10 0.06 -0.36 0.08 -0.13 0.30 0.05 -0.16 -0.02 14 1 -0.32 -0.02 0.01 0.27 0.14 0.00 0.07 0.00 -0.03 15 1 0.21 0.02 0.01 0.13 0.03 0.01 0.17 -0.01 0.03 16 1 0.05 -0.05 -0.29 -0.01 -0.02 -0.23 0.03 -0.13 -0.21 17 1 -0.11 0.15 -0.00 -0.13 0.43 -0.00 -0.08 0.25 0.00 18 1 -0.00 0.09 0.00 0.27 0.11 -0.00 0.24 -0.01 0.00 19 1 0.05 -0.05 0.29 -0.01 -0.02 0.23 0.03 -0.13 0.21 20 1 0.21 0.02 -0.01 0.13 0.03 -0.01 0.17 -0.01 -0.03 10 11 12 A" A' A' Frequencies -- 738.6491 784.1448 805.1256 Red. masses -- 2.4853 3.2599 2.8009 Frc consts -- 0.7989 1.1810 1.0697 IR Inten -- 37.7998 12.9600 8.5859 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.16 -0.01 -0.03 -0.15 0.10 -0.04 -0.02 -0.09 2 6 -0.00 0.00 0.06 0.06 -0.17 0.00 0.00 -0.08 0.00 3 6 -0.07 -0.16 -0.01 -0.03 -0.15 -0.10 -0.04 -0.02 0.09 4 6 -0.05 0.18 0.01 0.03 0.22 -0.06 -0.10 0.07 0.18 5 6 -0.00 -0.00 -0.03 -0.01 -0.02 0.00 0.01 0.04 0.00 6 6 0.05 -0.18 0.01 0.03 0.22 0.06 -0.10 0.07 -0.18 7 1 -0.12 -0.30 -0.04 -0.02 0.24 0.02 -0.09 0.03 -0.16 8 1 -0.05 0.18 0.15 0.04 0.17 0.09 -0.09 -0.00 -0.17 9 6 0.00 0.00 -0.01 -0.07 -0.03 0.00 0.19 -0.08 0.00 10 1 0.01 -0.01 -0.01 -0.15 0.18 -0.01 0.21 -0.06 -0.01 11 1 -0.01 0.01 -0.01 -0.15 0.18 0.01 0.21 -0.06 0.01 12 1 -0.00 0.00 -0.05 0.33 -0.04 -0.00 0.22 -0.08 -0.00 13 1 0.05 -0.18 0.15 0.04 0.17 -0.09 -0.09 -0.00 0.17 14 1 0.12 0.30 -0.04 -0.02 0.24 -0.02 -0.09 0.03 0.16 15 1 0.23 0.13 0.07 -0.08 -0.09 -0.14 0.18 0.33 0.12 16 1 -0.00 -0.26 -0.28 -0.08 -0.03 -0.07 0.03 -0.14 -0.18 17 1 0.00 -0.00 -0.12 -0.02 0.18 0.00 -0.06 0.19 0.00 18 1 -0.00 0.00 0.27 0.45 -0.20 0.00 0.26 -0.10 0.00 19 1 0.00 0.26 -0.28 -0.08 -0.03 0.07 0.03 -0.14 0.18 20 1 -0.23 -0.13 0.07 -0.08 -0.09 0.14 0.18 0.33 -0.12 13 14 15 A" A' A' Frequencies -- 827.2635 858.0232 922.8590 Red. masses -- 1.6281 1.7473 1.7189 Frc consts -- 0.6565 0.7579 0.8625 IR Inten -- 1.9104 0.4222 35.3217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 -0.06 -0.02 0.01 0.13 0.00 -0.10 -0.07 2 6 -0.00 0.00 0.02 0.11 0.01 -0.00 -0.01 0.15 0.00 3 6 0.06 -0.10 -0.06 -0.02 0.01 -0.13 0.00 -0.10 0.07 4 6 0.04 0.08 0.00 -0.07 0.00 0.01 -0.02 0.07 -0.03 5 6 0.00 0.00 0.05 -0.00 -0.03 0.00 0.00 0.03 0.00 6 6 -0.04 -0.08 0.00 -0.07 0.00 -0.01 -0.02 0.07 0.03 7 1 0.14 -0.04 0.09 0.09 0.33 -0.06 0.13 0.16 0.07 8 1 0.01 -0.26 -0.12 -0.02 -0.16 -0.21 0.05 -0.21 -0.05 9 6 -0.00 0.00 0.02 0.09 0.02 0.00 -0.00 -0.04 0.00 10 1 0.08 -0.01 -0.03 0.15 -0.16 0.01 -0.04 0.08 -0.01 11 1 -0.08 0.01 -0.03 0.15 -0.16 -0.01 -0.04 0.08 0.01 12 1 -0.00 0.00 -0.03 -0.21 0.02 0.00 0.21 -0.04 0.00 13 1 -0.01 0.26 -0.12 -0.02 -0.16 0.21 0.05 -0.21 0.05 14 1 -0.14 0.04 0.09 0.09 0.33 0.06 0.13 0.16 -0.07 15 1 -0.29 -0.29 -0.21 -0.20 0.04 -0.24 0.16 -0.14 0.17 16 1 -0.04 0.10 0.31 -0.01 -0.07 0.10 0.08 -0.30 0.08 17 1 -0.00 -0.00 0.16 0.18 -0.31 0.00 0.08 -0.28 0.00 18 1 -0.00 0.00 0.20 -0.23 0.03 0.00 -0.46 0.18 0.00 19 1 0.04 -0.10 0.31 -0.01 -0.07 -0.10 0.08 -0.30 -0.08 20 1 0.29 0.29 -0.21 -0.20 0.04 0.24 0.16 -0.14 -0.17 16 17 18 A" A' A" Frequencies -- 961.8385 968.8228 999.4954 Red. masses -- 1.3119 1.8092 1.5927 Frc consts -- 0.7151 1.0005 0.9375 IR Inten -- 0.8616 22.4288 14.4977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 -0.05 0.07 0.01 0.03 -0.04 -0.03 2 6 -0.00 0.00 0.01 0.09 -0.07 0.00 0.00 0.00 0.07 3 6 0.05 0.02 -0.01 -0.05 0.07 -0.01 -0.03 0.04 -0.03 4 6 -0.10 -0.01 -0.02 -0.01 -0.05 -0.06 0.02 -0.03 -0.09 5 6 -0.00 -0.00 -0.02 0.01 0.14 -0.00 0.00 -0.00 0.08 6 6 0.10 0.01 -0.02 -0.01 -0.05 0.06 -0.02 0.03 -0.09 7 1 -0.22 -0.23 -0.10 0.16 -0.02 0.15 -0.12 -0.15 -0.07 8 1 0.03 0.23 0.32 0.07 -0.33 0.07 -0.02 0.02 -0.01 9 6 0.00 0.00 -0.00 -0.05 -0.09 0.00 0.00 0.00 0.13 10 1 0.03 -0.01 -0.02 -0.12 0.22 -0.05 0.55 -0.08 -0.18 11 1 -0.03 0.01 -0.02 -0.12 0.22 0.05 -0.55 0.08 -0.18 12 1 -0.00 0.00 0.00 0.40 -0.09 -0.00 -0.00 0.00 -0.19 13 1 -0.03 -0.23 0.32 0.07 -0.33 -0.07 0.02 -0.02 -0.01 14 1 0.22 0.23 -0.10 0.16 -0.02 -0.15 0.12 0.15 -0.07 15 1 -0.17 -0.01 -0.13 0.04 0.32 -0.04 0.08 -0.20 0.11 16 1 0.07 -0.10 0.29 0.03 -0.12 -0.14 -0.03 0.04 -0.12 17 1 -0.00 0.00 0.35 0.09 -0.07 0.00 -0.00 0.00 0.01 18 1 -0.00 0.00 -0.18 0.05 -0.07 -0.00 0.00 0.00 0.10 19 1 -0.07 0.10 0.29 0.03 -0.12 0.14 0.03 -0.04 -0.12 20 1 0.17 0.01 -0.13 0.04 0.32 0.04 -0.08 0.20 0.11 19 20 21 A' A' A" Frequencies -- 1024.8314 1045.7791 1046.2673 Red. masses -- 2.2721 1.8697 2.0316 Frc consts -- 1.4060 1.2048 1.3103 IR Inten -- 56.9572 37.4480 19.2688 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.08 -0.03 -0.04 0.06 0.06 -0.08 -0.10 2 6 -0.06 0.05 0.00 0.04 0.09 0.00 -0.00 -0.00 0.20 3 6 0.06 -0.04 -0.08 -0.03 -0.04 -0.06 -0.06 0.08 -0.10 4 6 -0.02 -0.05 0.05 0.06 -0.01 0.13 -0.01 -0.04 -0.00 5 6 -0.06 0.22 0.00 0.08 0.00 0.00 -0.00 -0.00 0.01 6 6 -0.02 -0.05 -0.05 0.06 -0.01 -0.13 0.01 0.04 -0.00 7 1 0.05 -0.16 0.04 -0.30 -0.16 -0.28 0.07 -0.26 0.15 8 1 -0.10 0.23 -0.15 0.07 -0.05 0.31 0.02 -0.01 -0.03 9 6 0.05 -0.12 -0.00 -0.09 0.00 -0.00 0.00 0.00 -0.08 10 1 0.05 0.17 -0.09 -0.15 0.10 0.00 -0.31 0.03 0.10 11 1 0.05 0.17 0.09 -0.15 0.10 -0.00 0.31 -0.03 0.10 12 1 0.37 -0.11 0.00 0.09 -0.01 0.00 -0.00 0.00 0.14 13 1 -0.10 0.23 0.15 0.07 -0.05 -0.31 -0.02 0.01 -0.03 14 1 0.05 -0.16 -0.04 -0.30 -0.16 0.28 -0.07 0.26 0.15 15 1 -0.15 -0.31 -0.13 -0.06 0.20 -0.15 -0.05 -0.03 -0.06 16 1 -0.05 0.20 0.15 -0.02 -0.08 -0.02 -0.09 0.16 -0.16 17 1 -0.06 0.04 0.00 0.09 -0.17 0.00 -0.00 0.00 0.29 18 1 -0.02 0.05 -0.00 -0.24 0.11 0.00 0.00 -0.00 0.52 19 1 -0.05 0.20 -0.15 -0.02 -0.08 0.02 0.09 -0.16 -0.16 20 1 -0.15 -0.31 0.13 -0.06 0.20 0.15 0.05 0.03 -0.06 22 23 24 A" A" A' Frequencies -- 1100.4281 1104.4847 1185.1478 Red. masses -- 1.0889 1.0719 1.3826 Frc consts -- 0.7769 0.7704 1.1442 IR Inten -- 1.5806 25.4239 5.3617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.00 -0.02 0.06 0.03 -0.02 2 6 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.06 -0.05 0.00 3 6 0.01 -0.01 0.00 -0.00 0.00 -0.02 0.06 0.03 0.02 4 6 -0.05 -0.01 0.01 0.00 0.01 0.02 -0.04 -0.03 0.02 5 6 -0.00 0.00 -0.04 -0.00 0.00 -0.04 0.09 0.02 -0.00 6 6 0.05 0.01 0.01 -0.00 -0.01 0.02 -0.04 -0.03 -0.02 7 1 -0.12 0.11 -0.13 -0.04 0.32 -0.14 -0.11 0.47 -0.28 8 1 0.15 -0.34 0.40 -0.01 0.04 0.00 0.02 -0.23 0.06 9 6 0.00 -0.00 -0.01 0.00 -0.00 0.05 -0.06 -0.02 0.00 10 1 -0.00 -0.00 -0.01 0.16 -0.00 -0.05 -0.11 0.10 -0.01 11 1 0.00 0.00 -0.01 -0.16 0.00 -0.05 -0.11 0.10 0.01 12 1 0.00 -0.00 0.01 0.00 -0.00 -0.10 0.05 -0.02 -0.00 13 1 -0.15 0.34 0.40 0.01 -0.04 0.00 0.02 -0.23 -0.06 14 1 0.12 -0.11 -0.13 0.04 -0.32 -0.14 -0.11 0.47 0.28 15 1 0.02 -0.14 0.05 -0.14 0.42 -0.23 0.01 -0.20 0.06 16 1 -0.07 0.25 -0.08 -0.01 0.03 -0.01 0.03 0.09 0.13 17 1 -0.00 0.00 -0.28 0.00 -0.00 0.13 -0.09 0.12 -0.00 18 1 0.00 -0.00 0.18 0.00 -0.00 0.40 0.15 -0.06 -0.00 19 1 0.07 -0.25 -0.08 0.01 -0.03 -0.01 0.03 0.09 -0.13 20 1 -0.02 0.14 0.05 0.14 -0.42 -0.23 0.01 -0.20 -0.06 25 26 27 A' A" A" Frequencies -- 1232.0250 1251.6789 1270.6059 Red. masses -- 1.4451 1.1617 1.3271 Frc consts -- 1.2923 1.0723 1.2624 IR Inten -- 52.3287 0.8105 21.2072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.01 -0.06 -0.01 -0.00 -0.05 -0.02 0.06 2 6 0.11 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.10 3 6 -0.09 0.01 0.01 0.06 0.01 -0.00 0.05 0.02 0.06 4 6 0.04 -0.06 -0.01 -0.04 0.03 0.01 0.00 -0.03 -0.04 5 6 -0.00 0.04 0.00 -0.00 0.00 0.03 -0.00 -0.00 0.03 6 6 0.04 -0.06 0.01 0.04 -0.03 0.01 -0.00 0.03 -0.04 7 1 -0.06 0.26 -0.18 -0.01 0.11 -0.07 -0.03 -0.32 0.08 8 1 -0.10 0.41 -0.07 -0.10 0.46 -0.14 0.01 -0.02 -0.05 9 6 -0.01 -0.02 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 10 1 0.00 0.06 -0.03 -0.03 0.01 0.01 -0.02 -0.03 0.01 11 1 0.00 0.06 0.03 0.03 -0.01 0.01 0.02 0.03 0.01 12 1 -0.02 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.06 13 1 -0.10 0.41 0.07 0.10 -0.46 -0.14 -0.01 0.02 -0.05 14 1 -0.06 0.26 0.18 0.01 -0.11 -0.07 0.03 0.32 0.08 15 1 0.17 -0.19 0.22 0.01 -0.17 0.03 -0.03 0.13 -0.02 16 1 -0.06 -0.02 -0.22 -0.07 0.39 -0.04 0.09 -0.11 0.13 17 1 0.14 -0.15 -0.00 -0.00 0.00 -0.25 0.00 -0.00 -0.39 18 1 -0.08 0.01 0.00 -0.00 -0.00 0.15 0.00 -0.00 0.69 19 1 -0.06 -0.02 0.22 0.07 -0.39 -0.04 -0.09 0.11 0.13 20 1 0.17 -0.19 -0.22 -0.01 0.17 0.03 0.03 -0.13 -0.02 28 29 30 A' A" A' Frequencies -- 1300.4688 1317.5003 1343.0230 Red. masses -- 1.1512 1.3716 1.5175 Frc consts -- 1.1471 1.4027 1.6127 IR Inten -- 30.2648 8.1321 16.9234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.01 0.03 -0.05 -0.03 0.02 -0.07 -0.04 2 6 0.08 0.01 0.00 -0.00 -0.00 -0.06 0.00 0.04 0.00 3 6 -0.01 -0.00 -0.01 -0.03 0.05 -0.03 0.02 -0.07 0.04 4 6 -0.03 0.03 0.03 0.00 0.05 -0.01 -0.05 -0.02 -0.03 5 6 -0.01 -0.02 0.00 -0.00 0.00 0.12 0.15 -0.02 0.00 6 6 -0.03 0.03 -0.03 -0.00 -0.05 -0.01 -0.05 -0.02 0.03 7 1 -0.02 -0.15 0.06 -0.15 0.33 -0.25 0.08 0.06 0.06 8 1 0.06 -0.29 0.04 -0.02 -0.00 0.00 -0.10 0.15 -0.26 9 6 0.00 0.01 -0.00 -0.00 0.00 -0.05 -0.01 -0.02 -0.00 10 1 0.00 -0.02 0.01 -0.12 -0.05 0.04 -0.20 0.20 0.04 11 1 0.00 -0.02 -0.01 0.12 0.05 0.04 -0.20 0.20 -0.04 12 1 0.01 0.00 0.00 0.00 0.00 0.16 -0.21 -0.01 0.00 13 1 0.06 -0.29 -0.04 0.02 0.00 0.00 -0.10 0.15 0.26 14 1 -0.02 -0.15 -0.06 0.15 -0.33 -0.25 0.08 0.06 -0.06 15 1 0.12 -0.26 0.15 0.07 -0.24 0.12 -0.06 0.33 -0.12 16 1 -0.14 0.44 -0.21 0.08 -0.32 0.09 -0.10 0.33 -0.10 17 1 0.12 -0.14 0.00 -0.00 0.00 0.19 0.01 -0.03 -0.00 18 1 0.01 0.01 -0.00 -0.00 -0.00 0.31 -0.07 0.05 0.00 19 1 -0.14 0.44 0.21 -0.08 0.32 0.09 -0.10 0.33 0.10 20 1 0.12 -0.26 -0.15 -0.07 0.24 0.12 -0.06 0.33 0.12 31 32 33 A' A" A" Frequencies -- 1382.0596 1389.2454 1403.4988 Red. masses -- 1.1900 1.5197 1.3979 Frc consts -- 1.3393 1.7280 1.6223 IR Inten -- 55.4385 11.3650 3.7560 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 -0.02 0.04 0.01 0.01 0.05 0.06 2 6 -0.00 0.02 -0.00 -0.00 -0.00 0.10 0.00 -0.00 -0.13 3 6 0.01 -0.03 0.02 0.02 -0.04 0.01 -0.01 -0.05 0.06 4 6 -0.00 -0.02 -0.01 0.01 -0.01 -0.05 -0.00 -0.01 -0.03 5 6 0.00 0.02 -0.00 -0.00 0.00 0.15 0.00 -0.00 0.05 6 6 -0.00 -0.02 0.01 -0.01 0.01 -0.05 0.00 0.01 -0.03 7 1 0.03 0.12 -0.02 -0.20 0.00 -0.16 -0.05 -0.09 -0.02 8 1 -0.02 0.05 0.02 0.02 -0.09 -0.08 0.01 -0.03 -0.01 9 6 -0.08 0.07 0.00 0.00 0.00 -0.07 0.00 -0.00 -0.03 10 1 0.14 -0.46 0.03 -0.04 -0.26 0.06 -0.00 -0.13 0.02 11 1 0.14 -0.46 -0.03 0.04 0.26 0.06 0.00 0.13 0.02 12 1 0.61 0.02 0.00 0.00 0.00 0.44 -0.00 -0.00 0.20 13 1 -0.02 0.05 -0.02 -0.02 0.09 -0.08 -0.01 0.03 -0.01 14 1 0.03 0.12 0.02 0.20 -0.00 -0.16 0.05 0.09 -0.02 15 1 -0.04 0.13 -0.06 -0.14 0.22 -0.16 0.03 0.08 0.04 16 1 -0.04 0.15 -0.06 -0.00 0.03 -0.07 -0.11 0.30 -0.20 17 1 0.00 -0.01 0.00 -0.00 0.00 -0.35 -0.00 0.00 0.75 18 1 -0.03 0.02 0.00 -0.00 0.00 -0.36 0.00 -0.00 0.09 19 1 -0.04 0.15 0.06 0.00 -0.03 -0.07 0.11 -0.30 -0.20 20 1 -0.04 0.13 0.06 0.14 -0.22 -0.16 -0.03 -0.08 0.04 34 35 36 A' A" A' Frequencies -- 1422.4703 1456.7274 1502.7483 Red. masses -- 1.7599 1.1684 1.0863 Frc consts -- 2.0981 1.4609 1.4454 IR Inten -- 47.2387 4.0498 11.6301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.05 0.00 -0.02 -0.01 0.01 0.00 -0.01 2 6 0.01 -0.03 0.00 0.00 -0.00 -0.00 0.06 -0.05 0.00 3 6 -0.03 0.05 -0.05 -0.00 0.02 -0.01 0.01 0.00 0.01 4 6 -0.04 0.02 0.02 0.01 0.01 0.02 -0.01 0.00 0.01 5 6 0.21 -0.02 -0.00 -0.00 0.00 -0.11 0.00 -0.00 0.00 6 6 -0.04 0.02 -0.02 -0.01 -0.01 0.02 -0.01 0.00 -0.01 7 1 0.01 -0.29 0.13 0.19 0.04 0.12 0.03 0.00 0.01 8 1 -0.07 0.09 -0.34 -0.03 0.08 0.09 -0.00 -0.01 0.03 9 6 -0.08 0.03 0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 10 1 -0.16 -0.15 0.10 0.21 -0.45 0.01 -0.04 -0.01 0.03 11 1 -0.16 -0.15 -0.10 -0.21 0.45 0.01 -0.04 -0.01 -0.03 12 1 0.25 0.01 0.00 -0.00 0.00 0.56 0.00 -0.00 -0.00 13 1 -0.07 0.09 0.34 0.03 -0.08 0.09 -0.00 -0.01 -0.03 14 1 0.01 -0.29 -0.13 -0.19 -0.04 0.12 0.03 0.00 -0.01 15 1 0.08 -0.24 0.11 0.05 -0.06 0.05 -0.09 -0.08 -0.03 16 1 0.05 -0.24 0.12 0.01 -0.04 0.07 0.02 -0.01 -0.12 17 1 0.00 0.01 -0.00 -0.00 0.00 -0.02 -0.12 0.68 0.00 18 1 0.04 -0.03 -0.00 -0.00 0.00 0.07 -0.67 0.02 -0.00 19 1 0.05 -0.24 -0.12 -0.01 0.04 0.07 0.02 -0.01 0.12 20 1 0.08 -0.24 -0.11 -0.05 0.06 0.05 -0.09 -0.08 0.03 37 38 39 A" A' A' Frequencies -- 1508.4914 1513.6053 1527.1467 Red. masses -- 1.0915 1.1946 1.0971 Frc consts -- 1.4634 1.6125 1.5075 IR Inten -- 2.7962 15.6686 10.4643 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.05 -0.00 -0.00 0.01 -0.02 -0.02 0.05 2 6 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.01 -0.02 -0.00 3 6 -0.02 -0.02 -0.05 -0.00 -0.00 -0.01 -0.02 -0.02 -0.05 4 6 -0.01 -0.01 0.01 -0.01 0.01 0.00 -0.00 -0.01 0.01 5 6 0.00 -0.00 0.00 0.05 -0.04 -0.00 -0.02 -0.00 0.00 6 6 0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 7 1 -0.14 -0.04 -0.05 0.01 -0.03 0.03 0.10 0.03 0.04 8 1 0.03 -0.07 -0.13 -0.01 0.01 -0.04 -0.02 0.05 0.11 9 6 -0.00 -0.00 -0.00 -0.11 -0.01 -0.00 0.02 0.00 0.00 10 1 0.00 -0.01 0.00 0.51 0.18 -0.42 -0.05 -0.03 0.05 11 1 -0.00 0.01 0.00 0.51 0.18 0.42 -0.05 -0.03 -0.05 12 1 -0.00 0.00 0.02 -0.06 -0.01 0.00 -0.00 0.00 -0.00 13 1 -0.03 0.07 -0.13 -0.01 0.01 0.04 -0.02 0.05 -0.11 14 1 0.14 0.04 -0.05 0.01 -0.03 -0.03 0.10 0.03 -0.04 15 1 0.39 0.19 0.14 0.05 0.03 0.02 0.40 0.17 0.15 16 1 -0.12 0.17 0.44 -0.02 0.02 0.06 -0.11 0.15 0.44 17 1 0.00 -0.00 -0.00 -0.01 0.07 -0.00 -0.03 0.14 0.00 18 1 0.00 -0.00 -0.02 -0.07 -0.00 0.00 -0.13 -0.02 0.00 19 1 0.12 -0.17 0.44 -0.02 0.02 -0.06 -0.11 0.15 -0.44 20 1 -0.39 -0.19 0.14 0.05 0.03 -0.02 0.40 0.17 -0.15 40 41 42 A" A' A' Frequencies -- 1531.3994 1551.6483 2976.0323 Red. masses -- 1.3540 1.1835 1.0607 Frc consts -- 1.8709 1.6788 5.5351 IR Inten -- 16.8692 11.4469 64.9852 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 3 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 4 6 0.04 0.01 -0.09 -0.04 -0.01 0.07 -0.00 0.00 0.00 5 6 0.00 -0.00 0.10 0.04 -0.03 0.00 0.00 -0.00 0.00 6 6 -0.04 -0.01 -0.09 -0.04 -0.01 -0.07 -0.00 0.00 -0.00 7 1 0.40 0.13 0.11 0.46 0.09 0.19 0.00 -0.00 -0.00 8 1 -0.08 0.14 0.44 -0.09 0.17 0.41 -0.01 -0.00 -0.00 9 6 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.07 -0.00 10 1 -0.08 0.08 0.01 -0.02 0.02 0.00 -0.08 -0.06 -0.14 11 1 0.08 -0.08 0.01 -0.02 0.02 -0.00 -0.08 -0.06 0.14 12 1 -0.00 0.00 -0.08 -0.04 0.00 0.00 0.04 0.97 0.00 13 1 0.08 -0.14 0.44 -0.09 0.17 -0.41 -0.01 -0.00 0.00 14 1 -0.40 -0.13 0.11 0.46 0.09 -0.19 0.00 -0.00 0.00 15 1 0.11 0.14 0.02 -0.08 -0.09 -0.01 0.00 0.00 -0.00 16 1 -0.04 0.05 0.14 0.03 -0.04 -0.09 -0.01 -0.00 -0.00 17 1 0.00 -0.00 -0.03 0.02 -0.09 -0.00 0.00 0.00 0.00 18 1 -0.00 0.00 -0.02 0.09 -0.00 0.00 -0.00 0.00 0.00 19 1 0.04 -0.05 0.14 0.03 -0.04 0.09 -0.01 -0.00 0.00 20 1 -0.11 -0.14 0.02 -0.08 -0.09 0.01 0.00 0.00 0.00 43 44 45 A' A' A" Frequencies -- 3060.9594 3078.6942 3080.5865 Red. masses -- 1.0614 1.0683 1.0627 Frc consts -- 5.8592 5.9659 5.9421 IR Inten -- 2.8156 6.5085 2.9132 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 -0.02 0.03 0.03 0.02 -0.03 2 6 -0.06 0.04 0.00 0.02 0.03 0.00 -0.00 -0.00 0.00 3 6 0.01 0.00 -0.00 -0.03 -0.02 -0.03 -0.03 -0.02 -0.03 4 6 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 7 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.03 0.02 0.05 8 1 -0.01 -0.00 0.00 -0.07 -0.02 -0.00 0.18 0.05 -0.00 9 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 12 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 1 -0.01 -0.00 -0.00 -0.07 -0.02 0.00 -0.18 -0.05 -0.00 14 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.03 -0.02 0.05 15 1 -0.02 0.01 0.03 -0.17 0.08 0.27 -0.18 0.08 0.28 16 1 -0.06 -0.02 -0.01 0.53 0.18 0.04 0.55 0.19 0.04 17 1 0.72 0.17 -0.00 -0.21 -0.04 0.00 0.00 0.00 0.00 18 1 -0.06 -0.66 -0.00 -0.02 -0.31 0.00 -0.00 0.00 -0.00 19 1 -0.06 -0.02 0.01 0.53 0.18 -0.04 -0.55 -0.19 0.04 20 1 -0.02 0.01 -0.03 -0.17 0.08 -0.27 0.18 -0.08 0.28 46 47 48 A" A' A' Frequencies -- 3084.2459 3092.3553 3100.6015 Red. masses -- 1.0583 1.0590 1.0668 Frc consts -- 5.9314 5.9666 6.0427 IR Inten -- 1.4667 0.2974 1.4859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 4 6 0.03 0.02 -0.02 -0.03 -0.02 0.03 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.03 -0.02 -0.02 -0.03 -0.02 -0.03 0.00 0.00 0.00 7 1 -0.17 0.12 0.29 -0.19 0.13 0.32 0.01 -0.01 -0.02 8 1 0.55 0.16 -0.01 0.55 0.15 -0.01 -0.04 -0.01 -0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.04 -0.00 10 1 -0.00 -0.00 0.00 0.02 0.01 0.04 0.34 0.17 0.57 11 1 0.00 0.00 0.00 0.02 0.01 -0.04 0.34 0.17 -0.57 12 1 -0.00 0.00 -0.00 0.00 0.03 -0.00 -0.00 0.21 0.00 13 1 -0.55 -0.16 -0.01 0.55 0.15 0.01 -0.04 -0.01 0.00 14 1 0.17 -0.12 0.29 -0.19 0.13 -0.32 0.01 -0.01 0.02 15 1 0.08 -0.04 -0.14 -0.05 0.03 0.09 -0.00 0.00 0.00 16 1 -0.12 -0.04 -0.01 0.01 0.00 -0.00 0.01 0.00 0.00 17 1 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 18 1 -0.00 -0.00 0.00 -0.00 -0.04 -0.00 -0.00 -0.00 0.00 19 1 0.12 0.04 -0.01 0.01 0.00 0.00 0.01 0.00 -0.00 20 1 -0.08 0.04 -0.14 -0.05 0.03 -0.09 -0.00 0.00 -0.00 49 50 51 A' A" A' Frequencies -- 3103.5867 3136.2375 3137.7950 Red. masses -- 1.0973 1.1035 1.1053 Frc consts -- 6.2272 6.3951 6.4119 IR Inten -- 9.5984 0.1857 7.1068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.02 -0.05 0.00 -0.04 0.05 -0.00 0.04 2 6 -0.05 -0.07 0.00 -0.00 0.00 0.00 0.02 0.01 0.00 3 6 -0.00 -0.01 -0.02 0.05 -0.00 -0.04 0.05 -0.00 -0.04 4 6 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 7 1 -0.00 0.00 0.00 -0.05 0.03 0.08 0.05 -0.04 -0.09 8 1 -0.03 -0.00 0.00 0.03 0.01 -0.00 -0.03 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.03 -0.00 -0.00 -0.03 -0.01 -0.00 -0.03 -0.01 -0.00 14 1 -0.00 0.00 -0.00 0.05 -0.03 0.08 0.05 -0.04 0.09 15 1 -0.14 0.07 0.23 -0.29 0.15 0.50 -0.27 0.14 0.46 16 1 0.14 0.05 0.01 -0.34 -0.12 -0.03 -0.36 -0.13 -0.04 17 1 0.58 0.13 -0.00 0.00 0.00 -0.00 -0.20 -0.04 -0.00 18 1 0.04 0.66 -0.00 0.00 -0.00 -0.00 -0.01 -0.09 -0.00 19 1 0.14 0.05 -0.01 0.34 0.12 -0.03 -0.36 -0.13 0.04 20 1 -0.14 0.07 -0.23 0.29 -0.15 0.50 -0.27 0.14 -0.46 52 53 54 A" A' A" Frequencies -- 3159.2713 3162.2799 3166.1804 Red. masses -- 1.1079 1.1098 1.1084 Frc consts -- 6.5150 6.5390 6.5468 IR Inten -- 1.5761 0.9405 0.0558 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 6 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.05 0.01 -0.04 0.05 -0.01 0.04 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 0.05 -0.01 -0.04 0.05 -0.01 -0.04 0.00 -0.00 -0.00 7 1 -0.28 0.20 0.49 -0.27 0.20 0.47 -0.01 0.01 0.02 8 1 -0.34 -0.10 0.00 -0.38 -0.11 0.00 -0.01 -0.00 0.00 9 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.10 10 1 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.35 0.18 0.58 11 1 0.01 0.01 -0.02 -0.00 -0.00 0.00 -0.35 -0.18 0.58 12 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 13 1 0.34 0.10 0.00 -0.38 -0.11 -0.00 0.01 0.00 0.00 14 1 0.28 -0.20 0.49 -0.27 0.20 -0.47 0.01 -0.01 0.02 15 1 0.02 -0.01 -0.03 -0.02 0.01 0.03 -0.00 0.00 0.00 16 1 0.07 0.02 0.01 -0.07 -0.03 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 18 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 19 1 -0.07 -0.02 0.01 -0.07 -0.03 0.01 -0.00 -0.00 0.00 20 1 -0.02 0.01 -0.03 -0.02 0.01 -0.03 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 97.10173 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 478.511238 726.374892 982.238027 X -0.590831 0.000000 0.806795 Y 0.806795 -0.000000 0.590831 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18101 0.11924 0.08818 Rotational constants (GHZ): 3.77158 2.48459 1.83738 Zero-point vibrational energy 488467.9 (Joules/Mol) 116.74664 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 168.74 205.07 251.30 430.22 530.01 (Kelvin) 600.38 627.67 733.98 839.67 1062.75 1128.21 1158.40 1190.25 1234.50 1327.79 1383.87 1393.92 1438.05 1474.50 1504.64 1505.35 1583.27 1589.11 1705.16 1772.61 1800.89 1828.12 1871.08 1895.59 1932.31 1988.48 1998.81 2019.32 2046.62 2095.91 2162.12 2170.38 2177.74 2197.22 2203.34 2232.48 4281.85 4404.04 4429.55 4432.28 4437.54 4449.21 4461.07 4465.37 4512.35 4514.59 4545.49 4549.82 4555.43 Zero-point correction= 0.186048 (Hartree/Particle) Thermal correction to Energy= 0.193417 Thermal correction to Enthalpy= 0.194362 Thermal correction to Gibbs Free Energy= 0.155009 Sum of electronic and zero-point Energies= -274.116287 Sum of electronic and thermal Energies= -274.108917 Sum of electronic and thermal Enthalpies= -274.107973 Sum of electronic and thermal Free Energies= -274.147326 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.371 28.583 82.825 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.630 Rotational 0.889 2.981 27.326 Vibrational 119.594 22.622 15.869 Vibration 1 0.608 1.935 3.145 Vibration 2 0.616 1.911 2.770 Vibration 3 0.627 1.874 2.385 Vibration 4 0.692 1.676 1.422 Vibration 5 0.741 1.537 1.087 Vibration 6 0.780 1.433 0.901 Vibration 7 0.797 1.391 0.838 Vibration 8 0.865 1.228 0.633 Vibration 9 0.940 1.067 0.479 Q Log10(Q) Ln(Q) Total Bot 0.502265D-71 -71.299067 -164.172170 Total V=0 0.189154D+15 14.276817 32.873585 Vib (Bot) 0.638495D-84 -84.194842 -193.865789 Vib (Bot) 1 0.174356D+01 0.241436 0.555927 Vib (Bot) 2 0.142563D+01 0.154007 0.354614 Vib (Bot) 3 0.115205D+01 0.061471 0.141543 Vib (Bot) 4 0.636363D+00 -0.196295 -0.451987 Vib (Bot) 5 0.494765D+00 -0.305601 -0.703673 Vib (Bot) 6 0.421662D+00 -0.375035 -0.863551 Vib (Bot) 7 0.397445D+00 -0.400723 -0.922698 Vib (Bot) 8 0.319263D+00 -0.495852 -1.141741 Vib (Bot) 9 0.260166D+00 -0.584749 -1.346434 Vib (V=0) 0.240459D+02 1.381042 3.179966 Vib (V=0) 1 0.231383D+01 0.364332 0.838905 Vib (V=0) 2 0.201077D+01 0.303362 0.698517 Vib (V=0) 3 0.175587D+01 0.244493 0.562966 Vib (V=0) 4 0.130929D+01 0.117037 0.269488 Vib (V=0) 5 0.120341D+01 0.080415 0.185163 Vib (V=0) 6 0.115406D+01 0.062230 0.143289 Vib (V=0) 7 0.113872D+01 0.056417 0.129905 Vib (V=0) 8 0.109324D+01 0.038714 0.089142 Vib (V=0) 9 0.106364D+01 0.026793 0.061694 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.376092D+08 7.575294 17.442760 Rotational 0.209161D+06 5.320480 12.250859 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032830 -0.000053169 0.000024790 2 6 0.000014908 0.000027826 -0.000010190 3 6 -0.000035020 -0.000053169 0.000021587 4 6 0.000011830 0.000025111 -0.000042467 5 6 -0.000023942 -0.000025941 0.000016365 6 6 0.000043864 0.000025111 0.000004398 7 1 0.000000605 -0.000002045 0.000005121 8 1 -0.000009202 -0.000000563 -0.000004781 9 6 0.000021439 0.000075478 -0.000014654 10 1 -0.000000148 -0.000005515 0.000004558 11 1 -0.000004301 -0.000005515 -0.000001517 12 1 0.000010270 -0.000032739 -0.000007020 13 1 0.000001113 -0.000000563 0.000010310 14 1 -0.000004551 -0.000002045 -0.000002423 15 1 0.000000365 0.000006065 -0.000002852 16 1 0.000003561 0.000015455 -0.000001068 17 1 -0.000000477 -0.000008347 0.000000326 18 1 -0.000002564 -0.000006957 0.000001753 19 1 0.000002288 0.000015455 -0.000002930 20 1 0.000002790 0.000006065 0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075478 RMS 0.000020616 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040515 RMS 0.000008984 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00175 0.00368 0.00496 0.00612 0.01424 Eigenvalues --- 0.01982 0.02653 0.03289 0.03834 0.03936 Eigenvalues --- 0.03956 0.04014 0.04573 0.04698 0.05167 Eigenvalues --- 0.05268 0.05640 0.05704 0.05891 0.05941 Eigenvalues --- 0.06871 0.06940 0.07307 0.07335 0.07987 Eigenvalues --- 0.09769 0.10534 0.11585 0.12756 0.13878 Eigenvalues --- 0.14796 0.15966 0.18380 0.19879 0.20352 Eigenvalues --- 0.22714 0.26462 0.26773 0.31220 0.31614 Eigenvalues --- 0.32519 0.33365 0.33831 0.33937 0.34142 Eigenvalues --- 0.34247 0.34369 0.34631 0.34687 0.34720 Eigenvalues --- 0.34900 0.35124 0.35147 0.37085 Angle between quadratic step and forces= 57.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025935 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.98D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88558 -0.00001 0.00000 -0.00008 -0.00008 2.88550 R2 3.03218 0.00003 0.00000 0.00025 0.00025 3.03242 R3 2.07027 -0.00001 0.00000 -0.00003 -0.00003 2.07024 R4 2.06731 -0.00000 0.00000 -0.00002 -0.00002 2.06729 R5 2.88558 -0.00001 0.00000 -0.00008 -0.00008 2.88550 R6 2.07273 -0.00000 0.00000 -0.00001 -0.00001 2.07271 R7 2.07361 0.00001 0.00000 0.00004 0.00004 2.07365 R8 3.03218 0.00003 0.00000 0.00025 0.00025 3.03242 R9 2.06731 -0.00000 0.00000 -0.00002 -0.00002 2.06729 R10 2.07027 -0.00001 0.00000 -0.00003 -0.00003 2.07024 R11 2.75865 -0.00002 0.00000 -0.00008 -0.00008 2.75857 R12 2.06841 0.00000 0.00000 0.00002 0.00002 2.06842 R13 2.06371 -0.00001 0.00000 -0.00002 -0.00002 2.06369 R14 2.75865 -0.00002 0.00000 -0.00008 -0.00008 2.75857 R15 2.77746 0.00003 0.00000 0.00012 0.00012 2.77758 R16 2.06371 -0.00001 0.00000 -0.00002 -0.00002 2.06369 R17 2.06841 0.00000 0.00000 0.00002 0.00002 2.06842 R18 2.06722 0.00000 0.00000 0.00002 0.00002 2.06724 R19 2.06722 0.00000 0.00000 0.00002 0.00002 2.06724 R20 2.09548 -0.00003 0.00000 -0.00013 -0.00013 2.09535 A1 1.92858 -0.00000 0.00000 -0.00001 -0.00001 1.92857 A2 1.94305 0.00001 0.00000 0.00011 0.00011 1.94316 A3 1.96808 0.00000 0.00000 0.00005 0.00005 1.96813 A4 1.90342 -0.00001 0.00000 -0.00018 -0.00018 1.90325 A5 1.84078 0.00000 0.00000 -0.00008 -0.00008 1.84070 A6 1.87588 0.00000 0.00000 0.00008 0.00008 1.87597 A7 1.94694 -0.00000 0.00000 0.00009 0.00009 1.94703 A8 1.92315 0.00000 0.00000 0.00004 0.00004 1.92319 A9 1.90294 0.00000 0.00000 -0.00006 -0.00006 1.90288 A10 1.92315 0.00000 0.00000 0.00004 0.00004 1.92319 A11 1.90294 0.00000 0.00000 -0.00006 -0.00006 1.90288 A12 1.86256 -0.00000 0.00000 -0.00007 -0.00007 1.86249 A13 1.92858 -0.00000 0.00000 -0.00001 -0.00001 1.92857 A14 1.96808 0.00000 0.00000 0.00005 0.00005 1.96813 A15 1.94305 0.00001 0.00000 0.00011 0.00011 1.94316 A16 1.84078 0.00000 0.00000 -0.00008 -0.00008 1.84070 A17 1.90342 -0.00001 0.00000 -0.00018 -0.00018 1.90325 A18 1.87588 0.00000 0.00000 0.00008 0.00008 1.87597 A19 1.80404 0.00001 0.00000 0.00022 0.00022 1.80425 A20 1.86352 -0.00001 0.00000 -0.00015 -0.00015 1.86337 A21 1.91381 0.00000 0.00000 -0.00005 -0.00005 1.91377 A22 1.95711 0.00001 0.00000 0.00004 0.00004 1.95714 A23 1.98243 -0.00001 0.00000 -0.00001 -0.00001 1.98242 A24 1.93441 0.00000 0.00000 -0.00004 -0.00004 1.93437 A25 2.04956 -0.00001 0.00000 -0.00000 -0.00000 2.04956 A26 2.11166 0.00001 0.00000 0.00001 0.00001 2.11168 A27 2.11166 0.00001 0.00000 0.00001 0.00001 2.11168 A28 1.80404 0.00001 0.00000 0.00022 0.00022 1.80425 A29 1.91381 0.00000 0.00000 -0.00005 -0.00005 1.91377 A30 1.86352 -0.00001 0.00000 -0.00015 -0.00015 1.86337 A31 1.98243 -0.00001 0.00000 -0.00001 -0.00001 1.98242 A32 1.95711 0.00001 0.00000 0.00004 0.00004 1.95714 A33 1.93441 0.00000 0.00000 -0.00004 -0.00004 1.93437 A34 1.97999 -0.00001 0.00000 -0.00016 -0.00016 1.97984 A35 1.97999 -0.00001 0.00000 -0.00016 -0.00016 1.97984 A36 1.82783 0.00004 0.00000 0.00046 0.00046 1.82830 A37 1.95648 0.00000 0.00000 -0.00010 -0.00010 1.95638 A38 1.85240 -0.00001 0.00000 0.00001 0.00001 1.85241 A39 1.85240 -0.00001 0.00000 0.00001 0.00001 1.85241 D1 -0.96745 0.00000 0.00000 0.00011 0.00011 -0.96734 D2 1.17446 0.00000 0.00000 0.00025 0.00025 1.17471 D3 -3.07003 0.00000 0.00000 0.00016 0.00016 -3.06987 D4 1.15045 -0.00000 0.00000 -0.00005 -0.00005 1.15041 D5 -2.99083 -0.00000 0.00000 0.00009 0.00009 -2.99074 D6 -0.95213 -0.00001 0.00000 0.00000 0.00000 -0.95213 D7 -3.02264 0.00000 0.00000 0.00018 0.00018 -3.02246 D8 -0.88074 0.00001 0.00000 0.00032 0.00032 -0.88042 D9 1.15796 0.00000 0.00000 0.00023 0.00023 1.15819 D10 0.98443 0.00000 0.00000 -0.00015 -0.00015 0.98428 D11 3.10386 0.00000 0.00000 -0.00006 -0.00006 3.10379 D12 -1.08254 -0.00000 0.00000 -0.00023 -0.00023 -1.08277 D13 -1.15679 0.00000 0.00000 -0.00016 -0.00016 -1.15695 D14 0.96264 -0.00000 0.00000 -0.00008 -0.00008 0.96257 D15 3.05943 -0.00001 0.00000 -0.00024 -0.00024 3.05919 D16 3.11626 0.00000 0.00000 -0.00014 -0.00014 3.11612 D17 -1.04749 0.00000 0.00000 -0.00005 -0.00005 -1.04755 D18 1.04929 -0.00000 0.00000 -0.00022 -0.00022 1.04907 D19 0.96745 -0.00000 0.00000 -0.00011 -0.00011 0.96734 D20 3.02264 -0.00000 0.00000 -0.00018 -0.00018 3.02246 D21 -1.15045 0.00000 0.00000 0.00005 0.00005 -1.15041 D22 -1.17446 -0.00000 0.00000 -0.00025 -0.00025 -1.17471 D23 0.88074 -0.00001 0.00000 -0.00032 -0.00032 0.88042 D24 2.99083 0.00000 0.00000 -0.00009 -0.00009 2.99074 D25 3.07003 -0.00000 0.00000 -0.00016 -0.00016 3.06987 D26 -1.15796 -0.00000 0.00000 -0.00023 -0.00023 -1.15819 D27 0.95213 0.00001 0.00000 -0.00000 -0.00000 0.95213 D28 -0.98443 -0.00000 0.00000 0.00015 0.00015 -0.98428 D29 1.08254 0.00000 0.00000 0.00023 0.00023 1.08277 D30 -3.10386 -0.00000 0.00000 0.00006 0.00006 -3.10379 D31 -3.11626 -0.00000 0.00000 0.00014 0.00014 -3.11612 D32 -1.04929 0.00000 0.00000 0.00022 0.00022 -1.04907 D33 1.04749 -0.00000 0.00000 0.00005 0.00005 1.04755 D34 1.15679 -0.00000 0.00000 0.00016 0.00016 1.15695 D35 -3.05943 0.00001 0.00000 0.00024 0.00024 -3.05919 D36 -0.96264 0.00000 0.00000 0.00008 0.00008 -0.96257 D37 1.18916 -0.00001 0.00000 -0.00035 -0.00035 1.18881 D38 -1.80015 -0.00001 0.00000 -0.00055 -0.00055 -1.80070 D39 -0.81158 -0.00000 0.00000 -0.00031 -0.00031 -0.81189 D40 2.48229 -0.00000 0.00000 -0.00051 -0.00051 2.48178 D41 -3.02153 -0.00000 0.00000 -0.00028 -0.00028 -3.02181 D42 0.27234 -0.00000 0.00000 -0.00048 -0.00048 0.27187 D43 -1.18916 0.00001 0.00000 0.00035 0.00035 -1.18881 D44 3.02153 0.00000 0.00000 0.00028 0.00028 3.02181 D45 0.81158 0.00000 0.00000 0.00031 0.00031 0.81189 D46 1.80015 0.00001 0.00000 0.00055 0.00055 1.80070 D47 -0.27234 0.00000 0.00000 0.00048 0.00048 -0.27187 D48 -2.48229 0.00000 0.00000 0.00051 0.00051 -2.48178 D49 0.36253 0.00001 0.00000 0.00032 0.00032 0.36285 D50 2.62136 -0.00001 0.00000 -0.00011 -0.00011 2.62124 D51 -1.64965 0.00000 0.00000 0.00010 0.00010 -1.64955 D52 -2.62136 0.00001 0.00000 0.00011 0.00011 -2.62124 D53 -0.36253 -0.00001 0.00000 -0.00032 -0.00032 -0.36285 D54 1.64965 -0.00000 0.00000 -0.00010 -0.00010 1.64955 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000921 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-5.284604D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.527 -DE/DX = 0.0 ! ! R2 R(1,6) 1.6046 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,20) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.527 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0968 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0973 -DE/DX = 0.0 ! ! R8 R(3,4) 1.6046 -DE/DX = 0.0 ! ! R9 R(3,15) 1.094 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4598 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0946 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0921 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4598 -DE/DX = 0.0 ! ! R15 R(5,9) 1.4698 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0946 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0939 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0939 -DE/DX = 0.0 ! ! R20 R(9,12) 1.1089 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.4995 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.3285 -DE/DX = 0.0 ! ! A3 A(2,1,20) 112.7628 -DE/DX = 0.0 ! ! A4 A(6,1,19) 109.0581 -DE/DX = 0.0 ! ! A5 A(6,1,20) 105.4689 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.4803 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5514 -DE/DX = 0.0 ! ! A8 A(1,2,17) 110.1885 -DE/DX = 0.0 ! ! A9 A(1,2,18) 109.0304 -DE/DX = 0.0 ! ! A10 A(3,2,17) 110.1885 -DE/DX = 0.0 ! ! A11 A(3,2,18) 109.0304 -DE/DX = 0.0 ! ! A12 A(17,2,18) 106.7168 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.4995 -DE/DX = 0.0 ! ! A14 A(2,3,15) 112.7628 -DE/DX = 0.0 ! ! A15 A(2,3,16) 111.3285 -DE/DX = 0.0 ! ! A16 A(4,3,15) 105.4689 -DE/DX = 0.0 ! ! A17 A(4,3,16) 109.0581 -DE/DX = 0.0 ! ! A18 A(15,3,16) 107.4803 -DE/DX = 0.0 ! ! A19 A(3,4,5) 103.3638 -DE/DX = 0.0 ! ! A20 A(3,4,13) 106.7721 -DE/DX = 0.0 ! ! A21 A(3,4,14) 109.6535 -DE/DX = 0.0 ! ! A22 A(5,4,13) 112.1339 -DE/DX = 0.0 ! ! A23 A(5,4,14) 113.5847 -DE/DX = 0.0 ! ! A24 A(13,4,14) 110.8335 -DE/DX = 0.0 ! ! A25 A(4,5,6) 117.431 -DE/DX = 0.0 ! ! A26 A(4,5,9) 120.9894 -DE/DX = 0.0 ! ! A27 A(6,5,9) 120.9894 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3638 -DE/DX = 0.0 ! ! A29 A(1,6,7) 109.6535 -DE/DX = 0.0 ! ! A30 A(1,6,8) 106.7721 -DE/DX = 0.0 ! ! A31 A(5,6,7) 113.5847 -DE/DX = 0.0 ! ! A32 A(5,6,8) 112.1339 -DE/DX = 0.0 ! ! A33 A(7,6,8) 110.8335 -DE/DX = 0.0 ! ! A34 A(5,9,10) 113.4452 -DE/DX = 0.0 ! ! A35 A(5,9,11) 113.4452 -DE/DX = 0.0 ! ! A36 A(5,9,12) 104.7271 -DE/DX = 0.0 ! ! A37 A(10,9,11) 112.098 -DE/DX = 0.0 ! ! A38 A(10,9,12) 106.1349 -DE/DX = 0.0 ! ! A39 A(11,9,12) 106.1349 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.4306 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 67.2913 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -175.8997 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 65.9161 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) -171.362 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) -54.5531 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -173.1844 -DE/DX = 0.0 ! ! D8 D(20,1,2,17) -50.4625 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 66.3464 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 56.4034 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.8378 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -62.0252 -DE/DX = 0.0 ! ! D13 D(19,1,6,5) -66.2789 -DE/DX = 0.0 ! ! D14 D(19,1,6,7) 55.1554 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) 175.2924 -DE/DX = 0.0 ! ! D16 D(20,1,6,5) 178.5486 -DE/DX = 0.0 ! ! D17 D(20,1,6,7) -60.017 -DE/DX = 0.0 ! ! D18 D(20,1,6,8) 60.12 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.4306 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) 173.1844 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -65.9161 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -67.2913 -DE/DX = 0.0 ! ! D23 D(17,2,3,15) 50.4625 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) 171.362 -DE/DX = 0.0 ! ! D25 D(18,2,3,4) 175.8997 -DE/DX = 0.0 ! ! D26 D(18,2,3,15) -66.3464 -DE/DX = 0.0 ! ! D27 D(18,2,3,16) 54.5531 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -56.4034 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 62.0252 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -177.8378 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) -178.5486 -DE/DX = 0.0 ! ! D32 D(15,3,4,13) -60.12 -DE/DX = 0.0 ! ! D33 D(15,3,4,14) 60.017 -DE/DX = 0.0 ! ! D34 D(16,3,4,5) 66.2789 -DE/DX = 0.0 ! ! D35 D(16,3,4,13) -175.2924 -DE/DX = 0.0 ! ! D36 D(16,3,4,14) -55.1554 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 68.1339 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -103.1411 -DE/DX = 0.0 ! ! D39 D(13,4,5,6) -46.5002 -DE/DX = 0.0 ! ! D40 D(13,4,5,9) 142.2248 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -173.121 -DE/DX = 0.0 ! ! D42 D(14,4,5,9) 15.604 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) -68.1339 -DE/DX = 0.0 ! ! D44 D(4,5,6,7) 173.121 -DE/DX = 0.0 ! ! D45 D(4,5,6,8) 46.5002 -DE/DX = 0.0 ! ! D46 D(9,5,6,1) 103.1411 -DE/DX = 0.0 ! ! D47 D(9,5,6,7) -15.604 -DE/DX = 0.0 ! ! D48 D(9,5,6,8) -142.2248 -DE/DX = 0.0 ! ! D49 D(4,5,9,10) 20.7713 -DE/DX = 0.0 ! ! D50 D(4,5,9,11) 150.1928 -DE/DX = 0.0 ! ! D51 D(4,5,9,12) -94.518 -DE/DX = 0.0 ! ! D52 D(6,5,9,10) -150.1928 -DE/DX = 0.0 ! ! D53 D(6,5,9,11) -20.7713 -DE/DX = 0.0 ! ! D54 D(6,5,9,12) 94.518 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.733764D+00 0.186504D+01 0.622111D+01 x 0.483225D+00 0.122823D+01 0.409695D+01 y 0.442502D+00 0.112473D+01 0.375169D+01 z -0.330296D+00 -0.839528D+00 -0.280036D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.710484D+02 0.105283D+02 0.117143D+02 aniso 0.211162D+02 0.312909D+01 0.348158D+01 xx 0.762161D+02 0.112941D+02 0.125663D+02 yx 0.786357D+01 0.116526D+01 0.129653D+01 yy 0.632086D+02 0.936654D+01 0.104217D+02 zx -0.320167D+01 -0.474438D+00 -0.527884D+00 zy -0.537494D+01 -0.796485D+00 -0.886209D+00 zz 0.737205D+02 0.109242D+02 0.121549D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01697848 0.01390909 0.30707404 6 2.04605603 -1.38470628 -1.19402997 6 4.49877651 -1.62437878 0.30707404 6 3.98132689 -2.95727675 2.98096925 6 2.05908499 -1.34906348 4.13370019 6 -0.44715758 -1.33847726 2.98096925 1 -1.84860164 -0.27693583 4.06169678 1 -1.12562500 -3.24948704 2.57350784 6 2.72020321 0.45953097 6.13525326 1 4.72698898 0.95474429 6.16626413 1 1.50587070 2.13220007 6.16626413 1 2.34558594 -0.56529437 7.92422492 1 3.26741914 -4.85533158 2.57350784 1 5.73699100 -3.04979268 4.06169678 1 5.90244271 -2.81164728 -0.63839051 1 5.36710034 0.22680768 0.63132422 1 1.36034350 -3.26058239 -1.74818848 1 2.42567227 -0.34620545 -2.94824725 1 0.54720632 1.98868402 0.63132422 1 -1.82146672 0.01177025 -0.63839051 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.733764D+00 0.186504D+01 0.622111D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.733764D+00 0.186504D+01 0.622111D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.710484D+02 0.105283D+02 0.117143D+02 aniso 0.211162D+02 0.312909D+01 0.348158D+01 xx 0.701222D+02 0.103910D+02 0.115616D+02 yx -0.385696D+01 -0.571542D+00 -0.635926D+00 yy 0.609807D+02 0.903641D+01 0.100544D+02 zx 0.161816D+01 0.239787D+00 0.266799D+00 zy 0.442674D+01 0.655976D+00 0.729871D+00 zz 0.820422D+02 0.121574D+02 0.135269D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C7H13(1+)\BESSELMAN\24-Jul- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C7H13(+1) 1-methylcyclohezene tertiary cation\\1,1\C,0.1153264 235,0.090019795,-0.0716679262\C,0.1421240209,-0.1285808172,1.439351414 \C,1.5402646644,0.0900197948,2.0130240549\C,2.0869976034,1.5467647084, 1.6211263116\C,2.008797455,1.5556094543,0.1634342121\C,0.6790098223,1. 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00229,-0.00001546,0.00000293,-0.00000279,-0.00000606,-0.00000070\\\@ The archive entry for this job was punched. THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 9 minutes 7.2 seconds. Elapsed time: 0 days 0 hours 9 minutes 7.2 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 06:05:43 2020.