Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359143/Gau-11329.inp" -scrdir="/scratch/webmo-13362/359143/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11330. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 6-Apr-2019 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------- Hexane (C6H14) -------------- Symbolic Z-matrix: Charge = 0 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 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 5 B10 4 A9 3 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 H 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.53446 B2 1.53694 B3 1.53512 B4 1.53694 B5 1.53446 B6 1.11471 B7 1.11248 B8 1.11248 B9 1.11667 B10 1.11667 B11 1.11401 B12 1.11401 B13 1.11401 B14 1.11401 B15 1.11667 B16 1.11667 B17 1.11248 B18 1.11248 B19 1.11471 A1 111.75867 A2 112.1356 A3 112.1356 A4 111.75867 A5 111.03827 A6 111.2701 A7 111.2701 A8 109.65029 A9 109.65029 A10 109.35081 A11 109.35081 A12 109.38162 A13 109.38162 A14 109.12637 A15 109.12637 A16 111.2701 A17 111.2701 A18 111.03827 D1 -180. D2 -180. D3 180. D4 180. D5 -60.14862 D6 60.14862 D7 -58.86046 D8 58.86046 D9 -58.49495 D10 58.49495 D11 -58.51263 D12 58.51263 D13 121.4429 D14 -121.4429 D15 -60.14862 D16 60.14862 D17 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5345 estimate D2E/DX2 ! ! R2 R(1,18) 1.1125 estimate D2E/DX2 ! ! R3 R(1,19) 1.1125 estimate D2E/DX2 ! ! R4 R(1,20) 1.1147 estimate D2E/DX2 ! ! R5 R(2,3) 1.5369 estimate D2E/DX2 ! ! R6 R(2,16) 1.1167 estimate D2E/DX2 ! ! R7 R(2,17) 1.1167 estimate D2E/DX2 ! ! R8 R(3,4) 1.5351 estimate D2E/DX2 ! ! R9 R(3,14) 1.114 estimate D2E/DX2 ! ! R10 R(3,15) 1.114 estimate D2E/DX2 ! ! R11 R(4,5) 1.5369 estimate D2E/DX2 ! ! R12 R(4,12) 1.114 estimate D2E/DX2 ! ! R13 R(4,13) 1.114 estimate D2E/DX2 ! ! R14 R(5,6) 1.5345 estimate D2E/DX2 ! ! R15 R(5,10) 1.1167 estimate D2E/DX2 ! ! R16 R(5,11) 1.1167 estimate D2E/DX2 ! ! R17 R(6,7) 1.1147 estimate D2E/DX2 ! ! R18 R(6,8) 1.1125 estimate D2E/DX2 ! ! R19 R(6,9) 1.1125 estimate D2E/DX2 ! ! A1 A(2,1,18) 111.2701 estimate D2E/DX2 ! ! A2 A(2,1,19) 111.2701 estimate D2E/DX2 ! ! A3 A(2,1,20) 111.0383 estimate D2E/DX2 ! ! A4 A(18,1,19) 107.8483 estimate D2E/DX2 ! ! A5 A(18,1,20) 107.6196 estimate D2E/DX2 ! ! A6 A(19,1,20) 107.6196 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.7587 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.1264 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.1264 estimate D2E/DX2 ! ! A10 A(3,2,16) 109.6503 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.6503 estimate D2E/DX2 ! ! A12 A(16,2,17) 107.4264 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.1356 estimate D2E/DX2 ! ! A14 A(2,3,14) 109.3816 estimate D2E/DX2 ! ! A15 A(2,3,15) 109.3816 estimate D2E/DX2 ! ! A16 A(4,3,14) 109.3508 estimate D2E/DX2 ! ! A17 A(4,3,15) 109.3508 estimate D2E/DX2 ! ! A18 A(14,3,15) 107.1103 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.1356 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.3508 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.3508 estimate D2E/DX2 ! ! A22 A(5,4,12) 109.3816 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.3816 estimate D2E/DX2 ! ! A24 A(12,4,13) 107.1103 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.7587 estimate D2E/DX2 ! ! A26 A(4,5,10) 109.6503 estimate D2E/DX2 ! ! A27 A(4,5,11) 109.6503 estimate D2E/DX2 ! ! A28 A(6,5,10) 109.1264 estimate D2E/DX2 ! ! A29 A(6,5,11) 109.1264 estimate D2E/DX2 ! ! A30 A(10,5,11) 107.4264 estimate D2E/DX2 ! ! A31 A(5,6,7) 111.0383 estimate D2E/DX2 ! ! A32 A(5,6,8) 111.2701 estimate D2E/DX2 ! ! A33 A(5,6,9) 111.2701 estimate D2E/DX2 ! ! A34 A(7,6,8) 107.6196 estimate D2E/DX2 ! ! A35 A(7,6,9) 107.6196 estimate D2E/DX2 ! ! A36 A(8,6,9) 107.8483 estimate D2E/DX2 ! ! D1 D(18,1,2,3) -60.1486 estimate D2E/DX2 ! ! D2 D(18,1,2,16) 61.2943 estimate D2E/DX2 ! ! D3 D(18,1,2,17) 178.4085 estimate D2E/DX2 ! ! D4 D(19,1,2,3) 60.1486 estimate D2E/DX2 ! ! D5 D(19,1,2,16) -178.4085 estimate D2E/DX2 ! ! D6 D(19,1,2,17) -61.2943 estimate D2E/DX2 ! ! D7 D(20,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(20,1,2,16) -58.5571 estimate D2E/DX2 ! ! D9 D(20,1,2,17) 58.5571 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -58.5126 estimate D2E/DX2 ! ! D12 D(1,2,3,15) 58.5126 estimate D2E/DX2 ! ! D13 D(16,2,3,4) 58.8605 estimate D2E/DX2 ! ! D14 D(16,2,3,14) -179.6522 estimate D2E/DX2 ! ! D15 D(16,2,3,15) -62.6269 estimate D2E/DX2 ! ! D16 D(17,2,3,4) -58.8605 estimate D2E/DX2 ! ! D17 D(17,2,3,14) 62.6269 estimate D2E/DX2 ! ! D18 D(17,2,3,15) 179.6522 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,12) -58.495 estimate D2E/DX2 ! ! D21 D(2,3,4,13) 58.495 estimate D2E/DX2 ! ! D22 D(14,3,4,5) 58.495 estimate D2E/DX2 ! ! D23 D(14,3,4,12) -180.0 estimate D2E/DX2 ! ! D24 D(14,3,4,13) -63.0101 estimate D2E/DX2 ! ! D25 D(15,3,4,5) -58.495 estimate D2E/DX2 ! ! D26 D(15,3,4,12) 63.0101 estimate D2E/DX2 ! ! D27 D(15,3,4,13) 180.0 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D29 D(3,4,5,10) -58.8605 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 58.8605 estimate D2E/DX2 ! ! D31 D(12,4,5,6) 58.5126 estimate D2E/DX2 ! ! D32 D(12,4,5,10) 179.6522 estimate D2E/DX2 ! ! D33 D(12,4,5,11) -62.6269 estimate D2E/DX2 ! ! D34 D(13,4,5,6) -58.5126 estimate D2E/DX2 ! ! D35 D(13,4,5,10) 62.6269 estimate D2E/DX2 ! ! D36 D(13,4,5,11) -179.6522 estimate D2E/DX2 ! ! D37 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D38 D(4,5,6,8) -60.1486 estimate D2E/DX2 ! ! D39 D(4,5,6,9) 60.1486 estimate D2E/DX2 ! ! D40 D(10,5,6,7) 58.5571 estimate D2E/DX2 ! ! D41 D(10,5,6,8) 178.4085 estimate D2E/DX2 ! ! D42 D(10,5,6,9) -61.2943 estimate D2E/DX2 ! ! D43 D(11,5,6,7) -58.5571 estimate D2E/DX2 ! ! D44 D(11,5,6,8) 61.2943 estimate D2E/DX2 ! ! D45 D(11,5,6,9) -178.4085 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 110 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 1.534464 3 6 0 1.427436 0.000000 2.104204 4 6 0 1.437535 0.000000 3.639288 5 6 0 2.864971 0.000000 4.209028 6 6 0 2.864971 0.000000 5.743492 7 1 0 3.905373 0.000000 6.143662 8 1 0 2.348950 0.899153 6.147062 9 1 0 2.348950 -0.899153 6.147062 10 1 0 3.415324 -0.900108 3.843148 11 1 0 3.415324 0.900108 3.843148 12 1 0 0.890712 0.896140 4.012021 13 1 0 0.890712 -0.896140 4.012021 14 1 0 1.974260 -0.896140 1.731471 15 1 0 1.974260 0.896140 1.731471 16 1 0 -0.550353 0.900108 1.900344 17 1 0 -0.550353 -0.900108 1.900344 18 1 0 0.516021 0.899153 -0.403570 19 1 0 0.516021 -0.899153 -0.403570 20 1 0 -1.040402 0.000000 -0.400170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534464 0.000000 3 C 2.542685 1.536937 0.000000 4 C 3.912918 2.548880 1.535117 0.000000 5 C 5.091559 3.919356 2.548880 1.536937 0.000000 6 C 6.418392 5.091559 3.912918 2.542685 1.534464 7 H 7.279871 6.041245 4.738923 3.515980 2.196644 8 H 6.641718 5.253770 4.242920 2.815686 2.197893 9 H 6.641718 5.253770 4.242920 2.815686 2.197893 10 H 5.219619 4.219556 2.790308 2.182522 1.116669 11 H 5.219619 4.219556 2.790308 2.182522 1.116669 12 H 4.206275 2.781137 2.175065 1.114007 2.177057 13 H 4.206275 2.781137 2.175065 1.114007 2.177057 14 H 2.774664 2.177057 1.114007 2.175065 2.781137 15 H 2.774664 2.177057 1.114007 2.175065 2.781137 16 H 2.173566 1.116669 2.182522 2.790308 4.219556 17 H 2.173566 1.116669 2.182522 2.790308 4.219556 18 H 1.112485 2.197893 2.815686 4.242920 5.253770 19 H 1.112485 2.197893 2.815686 4.242920 5.253770 20 H 1.114707 2.196644 3.515980 4.738923 6.041245 6 7 8 9 10 6 C 0.000000 7 H 1.114707 0.000000 8 H 1.112485 1.797481 0.000000 9 H 1.112485 1.797481 1.798305 0.000000 10 H 2.173566 2.518473 3.111674 2.538735 0.000000 11 H 2.173566 2.518473 2.538735 3.111674 1.800215 12 H 2.774664 3.799361 2.585512 3.147687 3.103014 13 H 2.774664 3.799361 3.147687 2.585512 2.530258 14 H 4.206275 4.898949 4.781309 4.431461 2.556533 15 H 4.206275 4.898949 4.431461 4.781309 3.124476 16 H 5.219619 6.218475 5.142040 5.447744 4.768843 17 H 5.219619 6.218475 5.447744 5.142040 4.416003 18 H 6.641718 7.427142 6.802236 7.035931 5.447744 19 H 6.641718 7.427142 7.035931 6.802236 5.142040 20 H 7.279871 8.202587 7.427142 7.427142 6.218475 11 12 13 14 15 11 H 0.000000 12 H 2.530258 0.000000 13 H 3.103014 1.792280 0.000000 14 H 3.124476 3.096329 2.524873 0.000000 15 H 2.556533 2.524873 3.096329 1.792280 0.000000 16 H 4.416003 2.556533 3.124476 3.103014 2.530258 17 H 4.768843 3.124476 2.556533 2.530258 3.103014 18 H 5.142040 4.431461 4.781309 3.147687 2.585512 19 H 5.447744 4.781309 4.431461 2.585512 3.147687 20 H 6.218475 4.898949 4.898949 3.799361 3.799361 16 17 18 19 20 16 H 0.000000 17 H 1.800215 0.000000 18 H 2.538735 3.111674 0.000000 19 H 3.111674 2.538735 1.798305 0.000000 20 H 2.518473 2.518473 1.797481 1.797481 0.000000 Stoichiometry C6H14 Framework group C2H[SGH(C6H2),X(H12)] Deg. of freedom 16 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432486 2.871746 0.000000 2 6 0 -1.432486 1.337282 0.000000 3 6 0 -0.005050 0.767542 0.000000 4 6 0 0.005050 -0.767542 0.000000 5 6 0 1.432486 -1.337282 0.000000 6 6 0 1.432486 -2.871746 0.000000 7 1 0 2.472887 -3.271916 0.000000 8 1 0 0.916465 -3.275316 0.899153 9 1 0 0.916465 -3.275316 -0.899153 10 1 0 1.982839 -0.971402 -0.900108 11 1 0 1.982839 -0.971402 0.900108 12 1 0 -0.541774 -1.140275 0.896140 13 1 0 -0.541774 -1.140275 -0.896140 14 1 0 0.541774 1.140275 -0.896140 15 1 0 0.541774 1.140275 0.896140 16 1 0 -1.982839 0.971402 0.900108 17 1 0 -1.982839 0.971402 -0.900108 18 1 0 -0.916465 3.275316 0.899153 19 1 0 -0.916465 3.275316 -0.899153 20 1 0 -2.472887 3.271916 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 14.1146244 1.1387083 1.0984168 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of BG symmetry. There are 18 symmetry adapted cartesian basis functions of AU symmetry. There are 41 symmetry adapted cartesian basis functions of BU symmetry. There are 41 symmetry adapted basis functions of AG symmetry. There are 18 symmetry adapted basis functions of BG symmetry. There are 18 symmetry adapted basis functions of AU symmetry. There are 41 symmetry adapted basis functions of BU symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 242.7050482629 Hartrees. NAtoms= 20 NActive= 20 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 118 RedAO= T EigKep= 3.28D-03 NBF= 41 18 18 41 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 41 18 18 41 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (AU) (BG) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AU) (AG) (BG) (AG) (BU) (AU) (BU) (BU) (BG) (AG) (AG) (AU) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AG) (AG) (AU) (BU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BG) (BG) (AG) (AU) (BU) (AU) (BG) (AU) (BG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=31051558. 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(RHF) = -235.360542107 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0027 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 6 NFV= 0 NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 25 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3156114526D-01 E2= -0.9186846154D-01 alpha-beta T2 = 0.2055133596D+00 E2= -0.6096703202D+00 beta-beta T2 = 0.3156114526D-01 E2= -0.9186846154D-01 ANorm= 0.1126337272D+01 E2 = -0.7934072433D+00 EUMP2 = -0.23615394934980D+03 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=30991381. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.46D-03 Max=3.39D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=1.67D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.70D-04 Max=2.36D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.42D-05 Max=2.35D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.29D-06 Max=7.55D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.30D-06 Max=1.15D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.79D-07 Max=3.20D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.17D-08 Max=7.47D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.95D-08 Max=2.15D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.00D-09 Max=3.78D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.68D-10 Max=3.87D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=4.12D-11 Max=4.85D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. 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 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BG) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (AG) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BG) (BG) (AG) (AU) (BU) (AU) (BG) (AU) (BG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.22285 -11.22284 -11.22002 -11.21944 -11.21752 Alpha occ. eigenvalues -- -11.21752 -1.07993 -1.03021 -0.95415 -0.86271 Alpha occ. eigenvalues -- -0.78912 -0.77728 -0.64627 -0.60441 -0.58820 Alpha occ. eigenvalues -- -0.57217 -0.54807 -0.52191 -0.52034 -0.49481 Alpha occ. eigenvalues -- -0.47708 -0.46375 -0.45903 -0.45682 -0.43235 Alpha virt. eigenvalues -- 0.22636 0.24030 0.26074 0.27020 0.27626 Alpha virt. eigenvalues -- 0.30796 0.31365 0.31636 0.33557 0.33890 Alpha virt. eigenvalues -- 0.34115 0.34557 0.35835 0.35967 0.39212 Alpha virt. eigenvalues -- 0.40326 0.45047 0.45463 0.47632 0.69716 Alpha virt. eigenvalues -- 0.69773 0.72067 0.75585 0.76801 0.78474 Alpha virt. eigenvalues -- 0.80759 0.83999 0.87726 0.87873 0.95377 Alpha virt. eigenvalues -- 0.95471 0.98053 1.02757 1.04732 1.06784 Alpha virt. eigenvalues -- 1.09692 1.10694 1.14475 1.14842 1.15917 Alpha virt. eigenvalues -- 1.16782 1.18786 1.19370 1.19626 1.20181 Alpha virt. eigenvalues -- 1.20386 1.21111 1.21993 1.22604 1.24671 Alpha virt. eigenvalues -- 1.25653 1.42340 1.54853 1.64924 1.68140 Alpha virt. eigenvalues -- 1.69887 1.71718 1.79085 1.80881 1.93228 Alpha virt. eigenvalues -- 2.04295 2.13797 2.14442 2.17198 2.20301 Alpha virt. eigenvalues -- 2.24587 2.24985 2.26138 2.31378 2.32417 Alpha virt. eigenvalues -- 2.34577 2.39519 2.40781 2.54575 2.54951 Alpha virt. eigenvalues -- 2.56317 2.64610 2.65066 2.65446 2.74903 Alpha virt. eigenvalues -- 2.74918 2.79137 2.89279 2.93211 2.97135 Alpha virt. eigenvalues -- 3.12332 3.18643 4.53924 4.60892 4.70654 Alpha virt. eigenvalues -- 4.78491 4.86926 4.99348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110931 0.334353 -0.059340 0.004223 -0.000093 0.000001 2 C 0.334353 5.069847 0.346127 -0.054059 0.004125 -0.000093 3 C -0.059340 0.346127 5.093950 0.349630 -0.054059 0.004223 4 C 0.004223 -0.054059 0.349630 5.093950 0.346127 -0.059340 5 C -0.000093 0.004125 -0.054059 0.346127 5.069847 0.334353 6 C 0.000001 -0.000093 0.004223 -0.059340 0.334353 5.110931 7 H 0.000000 0.000001 -0.000092 0.004434 -0.036533 0.390882 8 H 0.000000 0.000000 -0.000065 -0.003767 -0.037693 0.388739 9 H 0.000000 0.000000 -0.000065 -0.003767 -0.037693 0.388739 10 H 0.000000 -0.000057 -0.003182 -0.041888 0.397174 -0.040231 11 H 0.000000 -0.000057 -0.003182 -0.041888 0.397174 -0.040231 12 H -0.000050 -0.003197 -0.040870 0.394693 -0.040661 -0.002789 13 H -0.000050 -0.003197 -0.040870 0.394693 -0.040661 -0.002789 14 H -0.002789 -0.040661 0.394693 -0.040870 -0.003197 -0.000050 15 H -0.002789 -0.040661 0.394693 -0.040870 -0.003197 -0.000050 16 H -0.040231 0.397174 -0.041888 -0.003182 -0.000057 0.000000 17 H -0.040231 0.397174 -0.041888 -0.003182 -0.000057 0.000000 18 H 0.388739 -0.037693 -0.003767 -0.000065 0.000000 0.000000 19 H 0.388739 -0.037693 -0.003767 -0.000065 0.000000 0.000000 20 H 0.390882 -0.036533 0.004434 -0.000092 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000050 2 C 0.000001 0.000000 0.000000 -0.000057 -0.000057 -0.003197 3 C -0.000092 -0.000065 -0.000065 -0.003182 -0.003182 -0.040870 4 C 0.004434 -0.003767 -0.003767 -0.041888 -0.041888 0.394693 5 C -0.036533 -0.037693 -0.037693 0.397174 0.397174 -0.040661 6 C 0.390882 0.388739 0.388739 -0.040231 -0.040231 -0.002789 7 H 0.545149 -0.027319 -0.027319 -0.002468 -0.002468 -0.000055 8 H -0.027319 0.551550 -0.028490 0.003933 -0.002634 0.002447 9 H -0.027319 -0.028490 0.551550 -0.002634 0.003933 0.000190 10 H -0.002468 0.003933 -0.002634 0.564087 -0.029321 0.004091 11 H -0.002468 -0.002634 0.003933 -0.029321 0.564087 -0.002509 12 H -0.000055 0.002447 0.000190 0.004091 -0.002509 0.564837 13 H -0.000055 0.000190 0.002447 -0.002509 0.004091 -0.029644 14 H 0.000001 -0.000002 0.000013 0.002186 0.000274 0.004105 15 H 0.000001 0.000013 -0.000002 0.000274 0.002186 -0.002458 16 H 0.000000 -0.000002 0.000000 -0.000004 0.000016 0.002186 17 H 0.000000 0.000000 -0.000002 0.000016 -0.000004 0.000274 18 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000013 19 H 0.000000 0.000000 0.000000 -0.000002 0.000000 -0.000002 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 13 14 15 16 17 18 1 C -0.000050 -0.002789 -0.002789 -0.040231 -0.040231 0.388739 2 C -0.003197 -0.040661 -0.040661 0.397174 0.397174 -0.037693 3 C -0.040870 0.394693 0.394693 -0.041888 -0.041888 -0.003767 4 C 0.394693 -0.040870 -0.040870 -0.003182 -0.003182 -0.000065 5 C -0.040661 -0.003197 -0.003197 -0.000057 -0.000057 0.000000 6 C -0.002789 -0.000050 -0.000050 0.000000 0.000000 0.000000 7 H -0.000055 0.000001 0.000001 0.000000 0.000000 0.000000 8 H 0.000190 -0.000002 0.000013 -0.000002 0.000000 0.000000 9 H 0.002447 0.000013 -0.000002 0.000000 -0.000002 0.000000 10 H -0.002509 0.002186 0.000274 -0.000004 0.000016 0.000000 11 H 0.004091 0.000274 0.002186 0.000016 -0.000004 -0.000002 12 H -0.029644 0.004105 -0.002458 0.002186 0.000274 0.000013 13 H 0.564837 -0.002458 0.004105 0.000274 0.002186 -0.000002 14 H -0.002458 0.564837 -0.029644 0.004091 -0.002509 0.000190 15 H 0.004105 -0.029644 0.564837 -0.002509 0.004091 0.002447 16 H 0.000274 0.004091 -0.002509 0.564087 -0.029321 -0.002634 17 H 0.002186 -0.002509 0.004091 -0.029321 0.564087 0.003933 18 H -0.000002 0.000190 0.002447 -0.002634 0.003933 0.551550 19 H 0.000013 0.002447 0.000190 0.003933 -0.002634 -0.028490 20 H 0.000001 -0.000055 -0.000055 -0.002468 -0.002468 -0.027319 19 20 1 C 0.388739 0.390882 2 C -0.037693 -0.036533 3 C -0.003767 0.004434 4 C -0.000065 -0.000092 5 C 0.000000 0.000001 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H -0.000002 0.000000 11 H 0.000000 0.000000 12 H -0.000002 0.000001 13 H 0.000013 0.000001 14 H 0.002447 -0.000055 15 H 0.000190 -0.000055 16 H 0.003933 -0.002468 17 H -0.002634 -0.002468 18 H -0.028490 -0.027319 19 H 0.551550 -0.027319 20 H -0.027319 0.545149 Mulliken charges: 1 1 C -0.472293 2 C -0.294898 3 C -0.294715 4 C -0.294715 5 C -0.294898 6 C -0.472293 7 H 0.155843 8 H 0.153099 9 H 0.153099 10 H 0.150534 11 H 0.150534 12 H 0.149398 13 H 0.149398 14 H 0.149398 15 H 0.149398 16 H 0.150534 17 H 0.150534 18 H 0.153099 19 H 0.153099 20 H 0.155843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010253 2 C 0.006171 3 C 0.004082 4 C 0.004082 5 C 0.006171 6 C -0.010253 Electronic spatial extent (au): = 1138.9204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7348 YY= -44.1358 ZZ= -41.4443 XY= 0.3776 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0369 YY= -1.3642 ZZ= 1.3273 XY= 0.3776 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -453.0286 YYYY= -1105.6513 ZZZZ= -86.6965 XXXY= 264.0345 XXXZ= 0.0000 YYYX= 281.0443 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -254.6290 XXZZ= -89.8879 YYZZ= -188.4183 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 92.1474 N-N= 2.427050482629D+02 E-N=-1.031653148282D+03 KE= 2.347195619730D+02 Symmetry AG KE= 1.131117543102D+02 Symmetry BG KE= 5.796105679619D+00 Symmetry AU KE= 5.605188307499D+00 Symmetry BU KE= 1.102065136757D+02 Calling FoFJK, ICntrl= 10002127 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 -0.004699999 0.000000000 -0.009090788 2 6 -0.002473363 0.000000000 -0.001632569 3 6 -0.001904285 0.000000000 0.000436178 4 6 0.001904285 0.000000000 -0.000436178 5 6 0.002473363 0.000000000 0.001632569 6 6 0.004699999 0.000000000 0.009090788 7 1 -0.012210423 0.000000000 -0.003887319 8 1 0.005027652 -0.009451287 -0.004740947 9 1 0.005027652 0.009451287 -0.004740947 10 1 -0.005972481 0.011010762 0.002555207 11 1 -0.005972481 -0.011010762 0.002555207 12 1 0.004658101 -0.008741319 -0.002842191 13 1 0.004658101 0.008741319 -0.002842191 14 1 -0.004658101 0.008741319 0.002842191 15 1 -0.004658101 -0.008741319 0.002842191 16 1 0.005972481 -0.011010762 -0.002555207 17 1 0.005972481 0.011010762 -0.002555207 18 1 -0.005027652 -0.009451287 0.004740947 19 1 -0.005027652 0.009451287 0.004740947 20 1 0.012210423 0.000000000 0.003887319 ------------------------------------------------------------------- Cartesian Forces: Max 0.012210423 RMS 0.006041371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012792001 RMS 0.004652470 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00277 0.00277 0.00301 0.00310 0.00310 Eigenvalues --- 0.03538 0.03538 0.03588 0.03588 0.04805 Eigenvalues --- 0.04805 0.04824 0.04824 0.05431 0.05431 Eigenvalues --- 0.05470 0.05470 0.08125 0.08125 0.08195 Eigenvalues --- 0.08195 0.12056 0.12056 0.12110 0.12110 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21916 0.21916 0.21920 0.21920 Eigenvalues --- 0.28792 0.28792 0.28956 0.29015 0.29015 Eigenvalues --- 0.31904 0.31904 0.31904 0.31904 0.32107 Eigenvalues --- 0.32107 0.32179 0.32179 0.32179 0.32179 Eigenvalues --- 0.32338 0.32338 0.32338 0.32338 RFO step: Lambda=-7.10916450D-03 EMin= 2.77335628D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01663447 RMS(Int)= 0.00012435 Iteration 2 RMS(Cart)= 0.00020935 RMS(Int)= 0.00005888 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005888 ClnCor: largest displacement from symmetrization is 1.83D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89972 -0.00428 0.00000 -0.01439 -0.01439 2.88532 R2 2.10229 -0.01169 0.00000 -0.03537 -0.03537 2.06692 R3 2.10229 -0.01169 0.00000 -0.03537 -0.03537 2.06692 R4 2.10649 -0.01279 0.00000 -0.03898 -0.03898 2.06751 R5 2.90439 -0.00552 0.00000 -0.01871 -0.01871 2.88568 R6 2.11020 -0.01266 0.00000 -0.03880 -0.03880 2.07139 R7 2.11020 -0.01266 0.00000 -0.03880 -0.03880 2.07139 R8 2.90095 -0.00363 0.00000 -0.01223 -0.01223 2.88872 R9 2.10517 -0.01027 0.00000 -0.03122 -0.03122 2.07395 R10 2.10517 -0.01027 0.00000 -0.03122 -0.03122 2.07395 R11 2.90439 -0.00552 0.00000 -0.01871 -0.01871 2.88568 R12 2.10517 -0.01027 0.00000 -0.03122 -0.03122 2.07395 R13 2.10517 -0.01027 0.00000 -0.03122 -0.03122 2.07395 R14 2.89972 -0.00428 0.00000 -0.01439 -0.01439 2.88532 R15 2.11020 -0.01266 0.00000 -0.03880 -0.03880 2.07139 R16 2.11020 -0.01266 0.00000 -0.03880 -0.03880 2.07139 R17 2.10649 -0.01279 0.00000 -0.03898 -0.03898 2.06751 R18 2.10229 -0.01169 0.00000 -0.03537 -0.03537 2.06692 R19 2.10229 -0.01169 0.00000 -0.03537 -0.03537 2.06692 A1 1.94203 -0.00092 0.00000 -0.00671 -0.00674 1.93529 A2 1.94203 -0.00092 0.00000 -0.00671 -0.00674 1.93529 A3 1.93798 0.00154 0.00000 0.01157 0.01159 1.94957 A4 1.88231 0.00043 0.00000 -0.00184 -0.00191 1.88040 A5 1.87832 -0.00005 0.00000 0.00194 0.00195 1.88027 A6 1.87832 -0.00005 0.00000 0.00194 0.00195 1.88027 A7 1.95056 0.00360 0.00000 0.02035 0.02030 1.97085 A8 1.90461 -0.00020 0.00000 0.00644 0.00649 1.91110 A9 1.90461 -0.00020 0.00000 0.00644 0.00649 1.91110 A10 1.91376 -0.00158 0.00000 -0.00955 -0.00973 1.90403 A11 1.91376 -0.00158 0.00000 -0.00955 -0.00973 1.90403 A12 1.87494 -0.00019 0.00000 -0.01543 -0.01556 1.85938 A13 1.95714 0.00437 0.00000 0.02279 0.02274 1.97988 A14 1.90907 -0.00136 0.00000 -0.00529 -0.00536 1.90371 A15 1.90907 -0.00136 0.00000 -0.00529 -0.00536 1.90371 A16 1.90853 -0.00103 0.00000 -0.00155 -0.00157 1.90696 A17 1.90853 -0.00103 0.00000 -0.00155 -0.00157 1.90696 A18 1.86943 0.00023 0.00000 -0.01064 -0.01070 1.85873 A19 1.95714 0.00437 0.00000 0.02279 0.02274 1.97988 A20 1.90853 -0.00103 0.00000 -0.00155 -0.00157 1.90696 A21 1.90853 -0.00103 0.00000 -0.00155 -0.00157 1.90696 A22 1.90907 -0.00136 0.00000 -0.00529 -0.00536 1.90371 A23 1.90907 -0.00136 0.00000 -0.00529 -0.00536 1.90371 A24 1.86943 0.00023 0.00000 -0.01064 -0.01070 1.85873 A25 1.95056 0.00360 0.00000 0.02035 0.02030 1.97085 A26 1.91376 -0.00158 0.00000 -0.00955 -0.00973 1.90403 A27 1.91376 -0.00158 0.00000 -0.00955 -0.00973 1.90403 A28 1.90461 -0.00020 0.00000 0.00644 0.00649 1.91110 A29 1.90461 -0.00020 0.00000 0.00644 0.00649 1.91110 A30 1.87494 -0.00019 0.00000 -0.01543 -0.01556 1.85938 A31 1.93798 0.00154 0.00000 0.01157 0.01159 1.94957 A32 1.94203 -0.00092 0.00000 -0.00671 -0.00674 1.93529 A33 1.94203 -0.00092 0.00000 -0.00671 -0.00674 1.93529 A34 1.87832 -0.00005 0.00000 0.00194 0.00195 1.88027 A35 1.87832 -0.00005 0.00000 0.00194 0.00195 1.88027 A36 1.88231 0.00043 0.00000 -0.00184 -0.00191 1.88040 D1 -1.04979 0.00035 0.00000 0.00572 0.00570 -1.04409 D2 1.06979 0.00058 0.00000 0.01133 0.01136 1.08115 D3 3.11382 0.00012 0.00000 0.00011 0.00003 3.11385 D4 1.04979 -0.00035 0.00000 -0.00572 -0.00570 1.04409 D5 -3.11382 -0.00012 0.00000 -0.00011 -0.00003 -3.11385 D6 -1.06979 -0.00058 0.00000 -0.01133 -0.01136 -1.08115 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02201 0.00023 0.00000 0.00561 0.00567 -1.01635 D9 1.02201 -0.00023 0.00000 -0.00561 -0.00567 1.01635 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.02124 0.00064 0.00000 0.00945 0.00944 -1.01180 D12 1.02124 -0.00064 0.00000 -0.00945 -0.00944 1.01180 D13 1.02731 -0.00105 0.00000 -0.01502 -0.01494 1.01237 D14 -3.13552 -0.00040 0.00000 -0.00556 -0.00550 -3.14103 D15 -1.09305 -0.00169 0.00000 -0.02447 -0.02438 -1.11742 D16 -1.02731 0.00105 0.00000 0.01502 0.01494 -1.01237 D17 1.09305 0.00169 0.00000 0.02447 0.02438 1.11742 D18 3.13552 0.00040 0.00000 0.00556 0.00550 3.14103 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.02093 0.00045 0.00000 0.00730 0.00732 -1.01361 D21 1.02093 -0.00045 0.00000 -0.00730 -0.00732 1.01361 D22 1.02093 -0.00045 0.00000 -0.00730 -0.00732 1.01361 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -1.09973 -0.00091 0.00000 -0.01460 -0.01463 -1.11436 D25 -1.02093 0.00045 0.00000 0.00730 0.00732 -1.01361 D26 1.09973 0.00091 0.00000 0.01460 0.01463 1.11436 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.02731 0.00105 0.00000 0.01502 0.01494 -1.01237 D30 1.02731 -0.00105 0.00000 -0.01502 -0.01494 1.01237 D31 1.02124 -0.00064 0.00000 -0.00945 -0.00944 1.01180 D32 3.13552 0.00040 0.00000 0.00556 0.00550 3.14103 D33 -1.09305 -0.00169 0.00000 -0.02447 -0.02438 -1.11742 D34 -1.02124 0.00064 0.00000 0.00945 0.00944 -1.01180 D35 1.09305 0.00169 0.00000 0.02447 0.02438 1.11742 D36 -3.13552 -0.00040 0.00000 -0.00556 -0.00550 -3.14103 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.04979 0.00035 0.00000 0.00572 0.00570 -1.04409 D39 1.04979 -0.00035 0.00000 -0.00572 -0.00570 1.04409 D40 1.02201 -0.00023 0.00000 -0.00561 -0.00567 1.01635 D41 3.11382 0.00012 0.00000 0.00011 0.00003 3.11385 D42 -1.06979 -0.00058 0.00000 -0.01133 -0.01136 -1.08115 D43 -1.02201 0.00023 0.00000 0.00561 0.00567 -1.01635 D44 1.06979 0.00058 0.00000 0.01133 0.01136 1.08115 D45 -3.11382 -0.00012 0.00000 -0.00011 -0.00003 -3.11385 Item Value Threshold Converged? Maximum Force 0.012792 0.000450 NO RMS Force 0.004652 0.000300 NO Maximum Displacement 0.040868 0.001800 NO RMS Displacement 0.016683 0.001200 NO Predicted change in Energy=-3.652946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004952 0.000000 -0.002213 2 6 0 0.007814 0.000000 1.524582 3 6 0 1.419198 0.000000 2.107538 4 6 0 1.445773 0.000000 3.635954 5 6 0 2.857157 0.000000 4.218910 6 6 0 2.869923 0.000000 5.745705 7 1 0 3.889800 0.000000 6.141762 8 1 0 2.359500 0.883409 6.139889 9 1 0 2.359500 -0.883409 6.139889 10 1 0 3.398071 -0.878481 3.848514 11 1 0 3.398071 0.878481 3.848514 12 1 0 0.904288 0.879350 4.007452 13 1 0 0.904288 -0.879350 4.007452 14 1 0 1.960683 -0.879350 1.736040 15 1 0 1.960683 0.879350 1.736040 16 1 0 -0.533100 0.878481 1.894978 17 1 0 -0.533100 -0.878481 1.894978 18 1 0 0.505471 0.883409 -0.396397 19 1 0 0.505471 -0.883409 -0.396397 20 1 0 -1.024829 0.000000 -0.398270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526848 0.000000 3 C 2.545438 1.527037 0.000000 4 C 3.916741 2.554529 1.528646 0.000000 5 C 5.099956 3.921500 2.554529 1.527037 0.000000 6 C 6.426777 5.099956 3.916741 2.545438 1.526848 7 H 7.274443 6.032261 4.730628 3.500335 2.182592 8 H 6.640517 5.254703 4.233726 2.808024 2.172149 9 H 6.640517 5.254703 4.233726 2.808024 2.172149 10 H 5.213482 4.203122 2.778249 2.151367 1.096135 11 H 5.213482 4.203122 2.778249 2.151367 1.096135 12 H 4.204448 2.782367 2.155936 1.097485 2.152131 13 H 4.204448 2.782367 2.155936 1.097485 2.152131 14 H 2.767399 2.152131 1.097485 2.155936 2.782367 15 H 2.767399 2.152131 1.097485 2.155936 2.782367 16 H 2.156387 1.096135 2.151367 2.778249 4.203122 17 H 2.156387 1.096135 2.151367 2.778249 4.203122 18 H 1.093766 2.172149 2.808024 4.233726 5.254703 19 H 1.093766 2.172149 2.808024 4.233726 5.254703 20 H 1.094080 2.182592 3.500335 4.730628 6.032261 6 7 8 9 10 6 C 0.000000 7 H 1.094080 0.000000 8 H 1.093766 1.766984 0.000000 9 H 1.093766 1.766984 1.766818 0.000000 10 H 2.156387 2.504499 3.071366 2.515761 0.000000 11 H 2.156387 2.504499 2.515761 3.071366 1.756963 12 H 2.767399 3.773834 2.581656 3.126060 3.055190 13 H 2.767399 3.773834 3.126060 2.581656 2.498844 14 H 4.204448 4.889288 4.760280 4.421873 2.555119 15 H 4.204448 4.889288 4.421873 4.760280 3.101387 16 H 5.213482 6.194268 5.136772 5.430531 4.728354 17 H 5.213482 6.194268 5.430531 5.136772 4.389808 18 H 6.640517 7.414959 6.794149 7.020122 5.430531 19 H 6.640517 7.414959 7.020122 6.794149 5.136772 20 H 7.274443 8.180807 7.414959 7.414959 6.194268 11 12 13 14 15 11 H 0.000000 12 H 2.498844 0.000000 13 H 3.055190 1.758699 0.000000 14 H 3.101387 3.060769 2.505052 0.000000 15 H 2.555119 2.505052 3.060769 1.758699 0.000000 16 H 4.389808 2.555119 3.101387 3.055190 2.498844 17 H 4.728354 3.101387 2.555119 2.498844 3.055190 18 H 5.136772 4.421873 4.760280 3.126060 2.581656 19 H 5.430531 4.760280 4.421873 2.581656 3.126060 20 H 6.194268 4.889288 4.889288 3.773834 3.773834 16 17 18 19 20 16 H 0.000000 17 H 1.756963 0.000000 18 H 2.515761 3.071366 0.000000 19 H 3.071366 2.515761 1.766818 0.000000 20 H 2.504499 2.504499 1.766984 1.766984 0.000000 Stoichiometry C6H14 Framework group C2H[SGH(C6H2),X(H12)] Deg. of freedom 16 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413358 2.885877 0.000000 2 6 0 -1.413358 1.359029 0.000000 3 6 0 -0.006898 0.764292 0.000000 4 6 0 0.006898 -0.764292 0.000000 5 6 0 1.413358 -1.359029 0.000000 6 6 0 1.413358 -2.885877 0.000000 7 1 0 2.429889 -3.290447 0.000000 8 1 0 0.899658 -3.275780 0.883409 9 1 0 0.899658 -3.275780 -0.883409 10 1 0 1.957350 -0.993167 -0.878481 11 1 0 1.957350 -0.993167 0.878481 12 1 0 -0.537675 -1.131250 0.879350 13 1 0 -0.537675 -1.131250 -0.879350 14 1 0 0.537675 1.131250 -0.879350 15 1 0 0.537675 1.131250 0.879350 16 1 0 -1.957350 0.993167 0.878481 17 1 0 -1.957350 0.993167 -0.878481 18 1 0 -0.899658 3.275780 0.883409 19 1 0 -0.899658 3.275780 -0.883409 20 1 0 -2.429889 3.290447 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6434962 1.1373731 1.0984059 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of BG symmetry. There are 18 symmetry adapted cartesian basis functions of AU symmetry. There are 41 symmetry adapted cartesian basis functions of BU symmetry. There are 41 symmetry adapted basis functions of AG symmetry. There are 18 symmetry adapted basis functions of BG symmetry. There are 18 symmetry adapted basis functions of AU symmetry. There are 41 symmetry adapted basis functions of BU symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.1991089514 Hartrees. NAtoms= 20 NActive= 20 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 118 RedAO= T EigKep= 3.22D-03 NBF= 41 18 18 41 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 41 18 18 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/359143/Gau-11330.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 0.004308 Ang= 0.49 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=31051558. 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(RHF) = -235.367139304 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 6 NFV= 0 NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 25 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3125682164D-01 E2= -0.9190331967D-01 alpha-beta T2 = 0.2015919494D+00 E2= -0.6064626146D+00 beta-beta T2 = 0.3125682164D-01 E2= -0.9190331967D-01 ANorm= 0.1124324505D+01 E2 = -0.7902692540D+00 EUMP2 = -0.23615740855806D+03 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=30991381. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.38D-03 Max=3.31D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.16D-03 Max=1.63D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.65D-04 Max=2.30D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.34D-05 Max=2.29D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.08D-06 Max=7.60D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.22D-06 Max=1.07D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.64D-07 Max=2.93D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.63D-08 Max=7.52D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.81D-08 Max=1.67D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.68D-09 Max=2.65D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.43D-10 Max=3.98D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=3.65D-11 Max=4.04D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000013924 0.000000000 -0.000052198 2 6 0.000208340 0.000000000 -0.000542214 3 6 -0.000396385 0.000000000 0.000867410 4 6 0.000396385 0.000000000 -0.000867410 5 6 -0.000208340 0.000000000 0.000542214 6 6 -0.000013924 0.000000000 0.000052198 7 1 0.000181743 0.000000000 -0.000497001 8 1 -0.000386680 0.000398696 0.000058446 9 1 -0.000386680 -0.000398696 0.000058446 10 1 0.000582635 -0.000323497 -0.000471829 11 1 0.000582635 0.000323497 -0.000471829 12 1 -0.000703869 0.000300001 0.000264779 13 1 -0.000703869 -0.000300001 0.000264779 14 1 0.000703869 -0.000300001 -0.000264779 15 1 0.000703869 0.000300001 -0.000264779 16 1 -0.000582635 0.000323497 0.000471829 17 1 -0.000582635 -0.000323497 0.000471829 18 1 0.000386680 0.000398696 -0.000058446 19 1 0.000386680 -0.000398696 -0.000058446 20 1 -0.000181743 0.000000000 0.000497001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867410 RMS 0.000399926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001078520 RMS 0.000359260 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.46D-03 DEPred=-3.65D-03 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 5.0454D-01 5.0299D-01 Trust test= 9.47D-01 RLast= 1.68D-01 DXMaxT set to 5.03D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00277 0.00301 0.00310 0.00310 Eigenvalues --- 0.03399 0.03399 0.03449 0.03449 0.04756 Eigenvalues --- 0.04763 0.04774 0.04776 0.05410 0.05410 Eigenvalues --- 0.05503 0.05507 0.08334 0.08346 0.08429 Eigenvalues --- 0.08438 0.12221 0.12221 0.12282 0.12282 Eigenvalues --- 0.15975 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16055 0.21912 0.21916 0.21923 0.22301 Eigenvalues --- 0.28626 0.28792 0.28863 0.29007 0.29015 Eigenvalues --- 0.31904 0.31904 0.31904 0.31955 0.32029 Eigenvalues --- 0.32107 0.32179 0.32179 0.32179 0.32272 Eigenvalues --- 0.32338 0.32338 0.32338 0.34331 RFO step: Lambda=-4.25804855D-05 EMin= 2.77335628D-03 Quartic linear search produced a step of -0.03951. Iteration 1 RMS(Cart)= 0.00392483 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 ClnCor: largest displacement from symmetrization is 4.31D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88532 -0.00033 0.00057 -0.00178 -0.00121 2.88411 R2 2.06692 0.00052 0.00140 -0.00010 0.00129 2.06821 R3 2.06692 0.00052 0.00140 -0.00010 0.00129 2.06821 R4 2.06751 -0.00001 0.00154 -0.00186 -0.00032 2.06719 R5 2.88568 0.00005 0.00074 -0.00073 0.00001 2.88569 R6 2.07139 0.00071 0.00153 0.00030 0.00184 2.07323 R7 2.07139 0.00071 0.00153 0.00030 0.00184 2.07323 R8 2.88872 -0.00108 0.00048 -0.00415 -0.00367 2.88505 R9 2.07395 0.00068 0.00123 0.00056 0.00179 2.07574 R10 2.07395 0.00068 0.00123 0.00056 0.00179 2.07574 R11 2.88568 0.00005 0.00074 -0.00073 0.00001 2.88569 R12 2.07395 0.00068 0.00123 0.00056 0.00179 2.07574 R13 2.07395 0.00068 0.00123 0.00056 0.00179 2.07574 R14 2.88532 -0.00033 0.00057 -0.00178 -0.00121 2.88411 R15 2.07139 0.00071 0.00153 0.00030 0.00184 2.07323 R16 2.07139 0.00071 0.00153 0.00030 0.00184 2.07323 R17 2.06751 -0.00001 0.00154 -0.00186 -0.00032 2.06719 R18 2.06692 0.00052 0.00140 -0.00010 0.00129 2.06821 R19 2.06692 0.00052 0.00140 -0.00010 0.00129 2.06821 A1 1.93529 -0.00005 0.00027 -0.00066 -0.00039 1.93490 A2 1.93529 -0.00005 0.00027 -0.00066 -0.00039 1.93490 A3 1.94957 -0.00068 -0.00046 -0.00350 -0.00396 1.94561 A4 1.88040 0.00006 0.00008 0.00019 0.00027 1.88067 A5 1.88027 0.00039 -0.00008 0.00245 0.00237 1.88264 A6 1.88027 0.00039 -0.00008 0.00245 0.00237 1.88264 A7 1.97085 -0.00080 -0.00080 -0.00189 -0.00269 1.96816 A8 1.91110 0.00033 -0.00026 0.00238 0.00212 1.91322 A9 1.91110 0.00033 -0.00026 0.00238 0.00212 1.91322 A10 1.90403 0.00026 0.00038 0.00069 0.00108 1.90511 A11 1.90403 0.00026 0.00038 0.00069 0.00108 1.90511 A12 1.85938 -0.00034 0.00061 -0.00442 -0.00381 1.85558 A13 1.97988 -0.00088 -0.00090 -0.00216 -0.00306 1.97682 A14 1.90371 0.00042 0.00021 0.00267 0.00288 1.90659 A15 1.90371 0.00042 0.00021 0.00267 0.00288 1.90659 A16 1.90696 0.00021 0.00006 0.00039 0.00045 1.90741 A17 1.90696 0.00021 0.00006 0.00039 0.00045 1.90741 A18 1.85873 -0.00035 0.00042 -0.00410 -0.00368 1.85506 A19 1.97988 -0.00088 -0.00090 -0.00216 -0.00306 1.97682 A20 1.90696 0.00021 0.00006 0.00039 0.00045 1.90741 A21 1.90696 0.00021 0.00006 0.00039 0.00045 1.90741 A22 1.90371 0.00042 0.00021 0.00267 0.00288 1.90659 A23 1.90371 0.00042 0.00021 0.00267 0.00288 1.90659 A24 1.85873 -0.00035 0.00042 -0.00410 -0.00368 1.85506 A25 1.97085 -0.00080 -0.00080 -0.00189 -0.00269 1.96816 A26 1.90403 0.00026 0.00038 0.00069 0.00108 1.90511 A27 1.90403 0.00026 0.00038 0.00069 0.00108 1.90511 A28 1.91110 0.00033 -0.00026 0.00238 0.00212 1.91322 A29 1.91110 0.00033 -0.00026 0.00238 0.00212 1.91322 A30 1.85938 -0.00034 0.00061 -0.00442 -0.00381 1.85558 A31 1.94957 -0.00068 -0.00046 -0.00350 -0.00396 1.94561 A32 1.93529 -0.00005 0.00027 -0.00066 -0.00039 1.93490 A33 1.93529 -0.00005 0.00027 -0.00066 -0.00039 1.93490 A34 1.88027 0.00039 -0.00008 0.00245 0.00237 1.88264 A35 1.88027 0.00039 -0.00008 0.00245 0.00237 1.88264 A36 1.88040 0.00006 0.00008 0.00019 0.00027 1.88067 D1 -1.04409 0.00000 -0.00023 0.00031 0.00009 -1.04400 D2 1.08115 0.00002 -0.00045 0.00162 0.00117 1.08232 D3 3.11385 -0.00002 0.00000 -0.00099 -0.00099 3.11286 D4 1.04409 0.00000 0.00023 -0.00031 -0.00009 1.04400 D5 -3.11385 0.00002 0.00000 0.00099 0.00099 -3.11286 D6 -1.08115 -0.00002 0.00045 -0.00162 -0.00117 -1.08232 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.01635 0.00002 -0.00022 0.00131 0.00108 -1.01527 D9 1.01635 -0.00002 0.00022 -0.00131 -0.00108 1.01527 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01180 -0.00002 -0.00037 0.00097 0.00060 -1.01120 D12 1.01180 0.00002 0.00037 -0.00097 -0.00060 1.01120 D13 1.01237 -0.00006 0.00059 -0.00226 -0.00167 1.01070 D14 -3.14103 -0.00009 0.00022 -0.00129 -0.00108 3.14108 D15 -1.11742 -0.00004 0.00096 -0.00323 -0.00227 -1.11969 D16 -1.01237 0.00006 -0.00059 0.00226 0.00167 -1.01070 D17 1.11742 0.00004 -0.00096 0.00323 0.00227 1.11969 D18 3.14103 0.00009 -0.00022 0.00129 0.00108 -3.14108 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.01361 0.00010 -0.00029 0.00224 0.00195 -1.01166 D21 1.01361 -0.00010 0.00029 -0.00224 -0.00195 1.01166 D22 1.01361 -0.00010 0.00029 -0.00224 -0.00195 1.01166 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -1.11436 -0.00019 0.00058 -0.00448 -0.00390 -1.11826 D25 -1.01361 0.00010 -0.00029 0.00224 0.00195 -1.01166 D26 1.11436 0.00019 -0.00058 0.00448 0.00390 1.11826 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.01237 0.00006 -0.00059 0.00226 0.00167 -1.01070 D30 1.01237 -0.00006 0.00059 -0.00226 -0.00167 1.01070 D31 1.01180 0.00002 0.00037 -0.00097 -0.00060 1.01120 D32 3.14103 0.00009 -0.00022 0.00129 0.00108 -3.14108 D33 -1.11742 -0.00004 0.00096 -0.00323 -0.00227 -1.11969 D34 -1.01180 -0.00002 -0.00037 0.00097 0.00060 -1.01120 D35 1.11742 0.00004 -0.00096 0.00323 0.00227 1.11969 D36 -3.14103 -0.00009 0.00022 -0.00129 -0.00108 3.14108 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.04409 0.00000 -0.00023 0.00031 0.00009 -1.04400 D39 1.04409 0.00000 0.00023 -0.00031 -0.00009 1.04400 D40 1.01635 -0.00002 0.00022 -0.00131 -0.00108 1.01527 D41 3.11385 -0.00002 0.00000 -0.00099 -0.00099 3.11286 D42 -1.08115 -0.00002 0.00045 -0.00162 -0.00117 -1.08232 D43 -1.01635 0.00002 -0.00022 0.00131 0.00108 -1.01527 D44 1.08115 0.00002 -0.00045 0.00162 0.00117 1.08232 D45 -3.11385 0.00002 0.00000 0.00099 0.00099 -3.11286 Item Value Threshold Converged? Maximum Force 0.001079 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.011451 0.001800 NO RMS Displacement 0.003925 0.001200 NO Predicted change in Energy=-2.715813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002198 0.000000 0.001179 2 6 0 0.008424 0.000000 1.527348 3 6 0 1.420564 0.000000 2.108487 4 6 0 1.444407 0.000000 3.635005 5 6 0 2.856547 0.000000 4.216144 6 6 0 2.867169 0.000000 5.742313 7 1 0 3.887897 0.000000 6.135702 8 1 0 2.355718 0.884048 6.135629 9 1 0 2.355718 -0.884048 6.135629 10 1 0 3.398982 -0.878011 3.843981 11 1 0 3.398982 0.878011 3.843981 12 1 0 0.900178 0.878899 4.006359 13 1 0 0.900178 -0.878899 4.006359 14 1 0 1.964793 -0.878899 1.737133 15 1 0 1.964793 0.878899 1.737133 16 1 0 -0.534011 0.878011 1.899511 17 1 0 -0.534011 -0.878011 1.899511 18 1 0 0.509253 0.884048 -0.392137 19 1 0 0.509253 -0.884048 -0.392137 20 1 0 -1.022926 0.000000 -0.392210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526206 0.000000 3 C 2.542636 1.527043 0.000000 4 C 3.911184 2.550346 1.526704 0.000000 5 C 5.092970 3.916813 2.550346 1.527043 0.000000 6 C 6.418246 5.092970 3.911184 2.542636 1.526206 7 H 7.263967 6.023888 4.722943 3.496302 2.179080 8 H 6.631198 5.246673 4.227756 2.804487 2.171818 9 H 6.631198 5.246673 4.227756 2.804487 2.171818 10 H 5.206347 4.199234 2.774343 2.152890 1.097107 11 H 5.206347 4.199234 2.774343 2.152890 1.097107 12 H 4.198597 2.777262 2.155269 1.098432 2.154960 13 H 4.198597 2.777262 2.155269 1.098432 2.154960 14 H 2.766777 2.154960 1.098432 2.155269 2.777262 15 H 2.766777 2.154960 1.098432 2.155269 2.777262 16 H 2.158100 1.097107 2.152890 2.774343 4.199234 17 H 2.158100 1.097107 2.152890 2.774343 4.199234 18 H 1.094450 2.171818 2.804487 4.227756 5.246673 19 H 1.094450 2.171818 2.804487 4.227756 5.246673 20 H 1.093911 2.179080 3.496302 4.722943 6.023888 6 7 8 9 10 6 C 0.000000 7 H 1.093911 0.000000 8 H 1.094450 1.768930 0.000000 9 H 1.094450 1.768930 1.768097 0.000000 10 H 2.158100 2.502384 3.073256 2.517953 0.000000 11 H 2.158100 2.502384 2.517953 3.073256 1.756021 12 H 2.766777 3.772669 2.579227 3.124159 3.058941 13 H 2.766777 3.772669 3.124159 2.579227 2.504075 14 H 4.198597 4.880390 4.754742 4.415837 2.548667 15 H 4.198597 4.880390 4.415837 4.754742 3.095551 16 H 5.206347 6.186234 5.127891 5.422184 4.725781 17 H 5.206347 6.186234 5.422184 5.127891 4.387413 18 H 6.631198 7.403341 6.783889 7.010515 5.422184 19 H 6.631198 7.403341 7.010515 6.783889 5.127891 20 H 7.263967 8.168832 7.403341 7.403341 6.186234 11 12 13 14 15 11 H 0.000000 12 H 2.504075 0.000000 13 H 3.058941 1.757799 0.000000 14 H 3.095551 3.061478 2.506550 0.000000 15 H 2.548667 2.506550 3.061478 1.757799 0.000000 16 H 4.387413 2.548667 3.095551 3.058941 2.504075 17 H 4.725781 3.095551 2.548667 2.504075 3.058941 18 H 5.127891 4.415837 4.754742 3.124159 2.579227 19 H 5.422184 4.754742 4.415837 2.579227 3.124159 20 H 6.186234 4.880390 4.880390 3.772669 3.772669 16 17 18 19 20 16 H 0.000000 17 H 1.756021 0.000000 18 H 2.517953 3.073256 0.000000 19 H 3.073256 2.517953 1.768097 0.000000 20 H 2.502384 2.502384 1.768930 1.768930 0.000000 Stoichiometry C6H14 Framework group C2H[SGH(C6H2),X(H12)] Deg. of freedom 16 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414670 2.880483 0.000000 2 6 0 -1.414670 1.354276 0.000000 3 6 0 -0.006609 0.763323 0.000000 4 6 0 0.006609 -0.763323 0.000000 5 6 0 1.414670 -1.354276 0.000000 6 6 0 1.414670 -2.880483 0.000000 7 1 0 2.432635 -3.280967 0.000000 8 1 0 0.900494 -3.270229 0.884048 9 1 0 0.900494 -3.270229 -0.884048 10 1 0 1.959682 -0.985898 -0.878011 11 1 0 1.959682 -0.985898 0.878011 12 1 0 -0.540192 -1.130881 0.878899 13 1 0 -0.540192 -1.130881 -0.878899 14 1 0 0.540192 1.130881 -0.878899 15 1 0 0.540192 1.130881 0.878899 16 1 0 -1.959682 0.985898 0.878011 17 1 0 -1.959682 0.985898 -0.878011 18 1 0 -0.900494 3.270229 0.884048 19 1 0 -0.900494 3.270229 -0.884048 20 1 0 -2.432635 3.280967 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5989044 1.1406476 1.1011970 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of BG symmetry. There are 18 symmetry adapted cartesian basis functions of AU symmetry. There are 41 symmetry adapted cartesian basis functions of BU symmetry. There are 41 symmetry adapted basis functions of AG symmetry. There are 18 symmetry adapted basis functions of BG symmetry. There are 18 symmetry adapted basis functions of AU symmetry. There are 41 symmetry adapted basis functions of BU symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.3190571399 Hartrees. NAtoms= 20 NActive= 20 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 118 RedAO= T EigKep= 3.20D-03 NBF= 41 18 18 41 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 41 18 18 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/359143/Gau-11330.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000684 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=31051558. 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(RHF) = -235.367026253 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 6 NFV= 0 NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 25 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3126458063D-01 E2= -0.9191946448D-01 alpha-beta T2 = 0.2016714501D+00 E2= -0.6065684980D+00 beta-beta T2 = 0.3126458063D-01 E2= -0.9191946448D-01 ANorm= 0.1124366760D+01 E2 = -0.7904074270D+00 EUMP2 = -0.23615743367992D+03 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=30991381. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.39D-03 Max=3.32D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.17D-03 Max=1.63D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.66D-04 Max=2.32D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.36D-05 Max=2.35D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.14D-06 Max=7.75D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.23D-06 Max=1.08D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.70D-07 Max=2.97D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.77D-08 Max=7.66D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.82D-08 Max=1.65D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.69D-09 Max=2.68D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.42D-10 Max=3.94D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=3.67D-11 Max=4.34D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000140647 0.000000000 -0.000157929 2 6 0.000290327 0.000000000 -0.000203793 3 6 -0.000315307 0.000000000 0.000194660 4 6 0.000315307 0.000000000 -0.000194660 5 6 -0.000290327 0.000000000 0.000203793 6 6 0.000140647 0.000000000 0.000157929 7 1 0.000082548 0.000000000 0.000078537 8 1 -0.000028425 0.000008621 -0.000032852 9 1 -0.000028425 -0.000008621 -0.000032852 10 1 0.000026212 -0.000060720 -0.000062740 11 1 0.000026212 0.000060720 -0.000062740 12 1 -0.000035456 0.000040019 0.000085868 13 1 -0.000035456 -0.000040019 0.000085868 14 1 0.000035456 -0.000040019 -0.000085868 15 1 0.000035456 0.000040019 -0.000085868 16 1 -0.000026212 0.000060720 0.000062740 17 1 -0.000026212 -0.000060720 0.000062740 18 1 0.000028425 0.000008621 0.000032852 19 1 0.000028425 -0.000008621 0.000032852 20 1 -0.000082548 0.000000000 -0.000078537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315307 RMS 0.000109825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228822 RMS 0.000071921 Search for a local minimum. Step number 3 out of a maximum of 110 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 1 2 3 DE= -2.51D-05 DEPred=-2.72D-05 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 8.4592D-01 5.5934D-02 Trust test= 9.25D-01 RLast= 1.86D-02 DXMaxT set to 5.03D-01 ITU= 1 1 0 Eigenvalues --- 0.00277 0.00277 0.00301 0.00310 0.00310 Eigenvalues --- 0.03406 0.03406 0.03454 0.03454 0.04346 Eigenvalues --- 0.04760 0.04769 0.04773 0.05435 0.05435 Eigenvalues --- 0.05511 0.05511 0.08243 0.08330 0.08409 Eigenvalues --- 0.08549 0.12209 0.12209 0.12268 0.12268 Eigenvalues --- 0.15718 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16314 0.21900 0.21901 0.21910 0.25038 Eigenvalues --- 0.28786 0.28792 0.28964 0.29015 0.30264 Eigenvalues --- 0.31904 0.31904 0.31904 0.31922 0.32053 Eigenvalues --- 0.32107 0.32133 0.32179 0.32179 0.32179 Eigenvalues --- 0.32338 0.32338 0.32338 0.34253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.06060277D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93139 0.06861 Iteration 1 RMS(Cart)= 0.00078097 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 2.07D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88411 0.00017 0.00008 0.00042 0.00051 2.88462 R2 2.06821 0.00001 -0.00009 0.00019 0.00010 2.06831 R3 2.06821 0.00001 -0.00009 0.00019 0.00010 2.06831 R4 2.06719 0.00011 0.00002 0.00029 0.00031 2.06750 R5 2.88569 0.00003 0.00000 0.00010 0.00010 2.88580 R6 2.07323 0.00008 -0.00013 0.00046 0.00034 2.07357 R7 2.07323 0.00008 -0.00013 0.00046 0.00034 2.07357 R8 2.88505 0.00023 0.00025 0.00033 0.00059 2.88564 R9 2.07574 0.00008 -0.00012 0.00044 0.00032 2.07605 R10 2.07574 0.00008 -0.00012 0.00044 0.00032 2.07605 R11 2.88569 0.00003 0.00000 0.00010 0.00010 2.88580 R12 2.07574 0.00008 -0.00012 0.00044 0.00032 2.07605 R13 2.07574 0.00008 -0.00012 0.00044 0.00032 2.07605 R14 2.88411 0.00017 0.00008 0.00042 0.00051 2.88462 R15 2.07323 0.00008 -0.00013 0.00046 0.00034 2.07357 R16 2.07323 0.00008 -0.00013 0.00046 0.00034 2.07357 R17 2.06719 0.00011 0.00002 0.00029 0.00031 2.06750 R18 2.06821 0.00001 -0.00009 0.00019 0.00010 2.06831 R19 2.06821 0.00001 -0.00009 0.00019 0.00010 2.06831 A1 1.93490 -0.00006 0.00003 -0.00048 -0.00045 1.93445 A2 1.93490 -0.00006 0.00003 -0.00048 -0.00045 1.93445 A3 1.94561 0.00009 0.00027 0.00024 0.00051 1.94612 A4 1.88067 0.00003 -0.00002 -0.00007 -0.00009 1.88058 A5 1.88264 0.00000 -0.00016 0.00041 0.00025 1.88289 A6 1.88264 0.00000 -0.00016 0.00041 0.00025 1.88289 A7 1.96816 0.00022 0.00018 0.00075 0.00093 1.96909 A8 1.91322 -0.00004 -0.00015 0.00026 0.00011 1.91334 A9 1.91322 -0.00004 -0.00015 0.00026 0.00011 1.91334 A10 1.90511 -0.00009 -0.00007 -0.00034 -0.00041 1.90470 A11 1.90511 -0.00009 -0.00007 -0.00034 -0.00041 1.90470 A12 1.85558 0.00003 0.00026 -0.00068 -0.00042 1.85515 A13 1.97682 0.00020 0.00021 0.00068 0.00089 1.97771 A14 1.90659 -0.00009 -0.00020 -0.00017 -0.00036 1.90623 A15 1.90659 -0.00009 -0.00020 -0.00017 -0.00036 1.90623 A16 1.90741 -0.00003 -0.00003 0.00025 0.00021 1.90763 A17 1.90741 -0.00003 -0.00003 0.00025 0.00021 1.90763 A18 1.85506 0.00001 0.00025 -0.00095 -0.00069 1.85436 A19 1.97682 0.00020 0.00021 0.00068 0.00089 1.97771 A20 1.90741 -0.00003 -0.00003 0.00025 0.00021 1.90763 A21 1.90741 -0.00003 -0.00003 0.00025 0.00021 1.90763 A22 1.90659 -0.00009 -0.00020 -0.00017 -0.00036 1.90623 A23 1.90659 -0.00009 -0.00020 -0.00017 -0.00036 1.90623 A24 1.85506 0.00001 0.00025 -0.00095 -0.00069 1.85436 A25 1.96816 0.00022 0.00018 0.00075 0.00093 1.96909 A26 1.90511 -0.00009 -0.00007 -0.00034 -0.00041 1.90470 A27 1.90511 -0.00009 -0.00007 -0.00034 -0.00041 1.90470 A28 1.91322 -0.00004 -0.00015 0.00026 0.00011 1.91334 A29 1.91322 -0.00004 -0.00015 0.00026 0.00011 1.91334 A30 1.85558 0.00003 0.00026 -0.00068 -0.00042 1.85515 A31 1.94561 0.00009 0.00027 0.00024 0.00051 1.94612 A32 1.93490 -0.00006 0.00003 -0.00048 -0.00045 1.93445 A33 1.93490 -0.00006 0.00003 -0.00048 -0.00045 1.93445 A34 1.88264 0.00000 -0.00016 0.00041 0.00025 1.88289 A35 1.88264 0.00000 -0.00016 0.00041 0.00025 1.88289 A36 1.88067 0.00003 -0.00002 -0.00007 -0.00009 1.88058 D1 -1.04400 0.00002 -0.00001 0.00036 0.00035 -1.04365 D2 1.08232 0.00003 -0.00008 0.00062 0.00054 1.08286 D3 3.11286 0.00001 0.00007 0.00009 0.00016 3.11302 D4 1.04400 -0.00002 0.00001 -0.00036 -0.00035 1.04365 D5 -3.11286 -0.00001 -0.00007 -0.00009 -0.00016 -3.11302 D6 -1.08232 -0.00003 0.00008 -0.00062 -0.00054 -1.08286 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.01527 0.00001 -0.00007 0.00026 0.00019 -1.01508 D9 1.01527 -0.00001 0.00007 -0.00026 -0.00019 1.01508 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01120 0.00004 -0.00004 0.00066 0.00062 -1.01059 D12 1.01120 -0.00004 0.00004 -0.00066 -0.00062 1.01059 D13 1.01070 -0.00003 0.00011 -0.00060 -0.00048 1.01022 D14 3.14108 0.00001 0.00007 0.00006 0.00014 3.14122 D15 -1.11969 -0.00007 0.00016 -0.00125 -0.00110 -1.12079 D16 -1.01070 0.00003 -0.00011 0.00060 0.00048 -1.01022 D17 1.11969 0.00007 -0.00016 0.00125 0.00110 1.12079 D18 -3.14108 -0.00001 -0.00007 -0.00006 -0.00014 -3.14122 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.01166 0.00001 -0.00013 0.00043 0.00030 -1.01137 D21 1.01166 -0.00001 0.00013 -0.00043 -0.00030 1.01137 D22 1.01166 -0.00001 0.00013 -0.00043 -0.00030 1.01137 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -1.11826 -0.00002 0.00027 -0.00086 -0.00059 -1.11886 D25 -1.01166 0.00001 -0.00013 0.00043 0.00030 -1.01137 D26 1.11826 0.00002 -0.00027 0.00086 0.00059 1.11886 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.01070 0.00003 -0.00011 0.00060 0.00048 -1.01022 D30 1.01070 -0.00003 0.00011 -0.00060 -0.00048 1.01022 D31 1.01120 -0.00004 0.00004 -0.00066 -0.00062 1.01059 D32 -3.14108 -0.00001 -0.00007 -0.00006 -0.00014 -3.14122 D33 -1.11969 -0.00007 0.00016 -0.00125 -0.00110 -1.12079 D34 -1.01120 0.00004 -0.00004 0.00066 0.00062 -1.01059 D35 1.11969 0.00007 -0.00016 0.00125 0.00110 1.12079 D36 3.14108 0.00001 0.00007 0.00006 0.00014 3.14122 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.04400 0.00002 -0.00001 0.00036 0.00035 -1.04365 D39 1.04400 -0.00002 0.00001 -0.00036 -0.00035 1.04365 D40 1.01527 -0.00001 0.00007 -0.00026 -0.00019 1.01508 D41 3.11286 0.00001 0.00007 0.00009 0.00016 3.11302 D42 -1.08232 -0.00003 0.00008 -0.00062 -0.00054 -1.08286 D43 -1.01527 0.00001 -0.00007 0.00026 0.00019 -1.01508 D44 1.08232 0.00003 -0.00008 0.00062 0.00054 1.08286 D45 -3.11286 -0.00001 -0.00007 -0.00009 -0.00016 -3.11302 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.002406 0.001800 NO RMS Displacement 0.000781 0.001200 YES Predicted change in Energy=-1.197152D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002923 0.000000 0.000041 2 6 0 0.008362 0.000000 1.526474 3 6 0 1.420262 0.000000 2.108337 4 6 0 1.444709 0.000000 3.635155 5 6 0 2.856609 0.000000 4.217018 6 6 0 2.867894 0.000000 5.743451 7 1 0 3.888746 0.000000 6.136976 8 1 0 2.356187 0.884060 6.136550 9 1 0 2.356187 -0.884060 6.136550 10 1 0 3.399115 -0.878014 3.844440 11 1 0 3.399115 0.878014 3.844440 12 1 0 0.900326 0.878805 4.007005 13 1 0 0.900326 -0.878805 4.007005 14 1 0 1.964645 -0.878805 1.736487 15 1 0 1.964645 0.878805 1.736487 16 1 0 -0.534144 0.878014 1.899052 17 1 0 -0.534144 -0.878014 1.899052 18 1 0 0.508784 0.884060 -0.393058 19 1 0 0.508784 -0.884060 -0.393058 20 1 0 -1.023775 0.000000 -0.393484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526474 0.000000 3 C 2.543692 1.527097 0.000000 4 C 3.912760 2.551397 1.527014 0.000000 5 C 5.095078 3.918104 2.551397 1.527097 0.000000 6 C 6.420930 5.095078 3.912760 2.543692 1.526474 7 H 7.266846 6.026118 4.724758 3.497488 2.179804 8 H 6.633529 5.248490 4.228950 2.805233 2.171770 9 H 6.633529 5.248490 4.228950 2.805233 2.171770 10 H 5.208087 4.200129 2.775035 2.152769 1.097286 11 H 5.208087 4.200129 2.775035 2.152769 1.097286 12 H 4.200466 2.778656 2.155823 1.098601 2.154866 13 H 4.200466 2.778656 2.155823 1.098601 2.154866 14 H 2.767466 2.154866 1.098601 2.155823 2.778656 15 H 2.767466 2.154866 1.098601 2.155823 2.778656 16 H 2.158552 1.097286 2.152769 2.775035 4.200129 17 H 2.158552 1.097286 2.152769 2.775035 4.200129 18 H 1.094501 2.171770 2.805233 4.228950 5.248490 19 H 1.094501 2.171770 2.805233 4.228950 5.248490 20 H 1.094075 2.179804 3.497488 4.724758 6.026118 6 7 8 9 10 6 C 0.000000 7 H 1.094075 0.000000 8 H 1.094501 1.769265 0.000000 9 H 1.094501 1.769265 1.768121 0.000000 10 H 2.158552 2.503271 3.073495 2.518234 0.000000 11 H 2.158552 2.503271 2.518234 3.073495 1.756029 12 H 2.767466 3.773557 2.579636 3.124450 3.058887 13 H 2.767466 3.773557 3.124450 2.579636 2.504072 14 H 4.200466 4.882495 4.756212 4.417452 2.549739 15 H 4.200466 4.882495 4.417452 4.756212 3.096382 16 H 5.208087 6.188123 5.129370 5.423588 4.726384 17 H 5.208087 6.188123 5.423588 5.129370 4.388059 18 H 6.633529 7.405879 6.785918 7.012484 5.423588 19 H 6.633529 7.405879 7.012484 6.785918 5.129370 20 H 7.266846 8.171888 7.405879 7.405879 6.188123 11 12 13 14 15 11 H 0.000000 12 H 2.504072 0.000000 13 H 3.058887 1.757611 0.000000 14 H 3.096382 3.062225 2.507594 0.000000 15 H 2.549739 2.507594 3.062225 1.757611 0.000000 16 H 4.388059 2.549739 3.096382 3.058887 2.504072 17 H 4.726384 3.096382 2.549739 2.504072 3.058887 18 H 5.129370 4.417452 4.756212 3.124450 2.579636 19 H 5.423588 4.756212 4.417452 2.579636 3.124450 20 H 6.188123 4.882495 4.882495 3.773557 3.773557 16 17 18 19 20 16 H 0.000000 17 H 1.756029 0.000000 18 H 2.518234 3.073495 0.000000 19 H 3.073495 2.518234 1.768121 0.000000 20 H 2.503271 2.503271 1.769265 1.769265 0.000000 Stoichiometry C6H14 Framework group C2H[SGH(C6H2),X(H12)] Deg. of freedom 16 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414139 2.882238 0.000000 2 6 0 -1.414139 1.355764 0.000000 3 6 0 -0.006579 0.763479 0.000000 4 6 0 0.006579 -0.763479 0.000000 5 6 0 1.414139 -1.355764 0.000000 6 6 0 1.414139 -2.882238 0.000000 7 1 0 2.432054 -3.283299 0.000000 8 1 0 0.899540 -3.271544 0.884060 9 1 0 0.899540 -3.271544 -0.884060 10 1 0 1.959385 -0.987206 -0.878014 11 1 0 1.959385 -0.987206 0.878014 12 1 0 -0.540538 -1.131294 0.878805 13 1 0 -0.540538 -1.131294 -0.878805 14 1 0 0.540538 1.131294 -0.878805 15 1 0 0.540538 1.131294 0.878805 16 1 0 -1.959385 0.987206 0.878014 17 1 0 -1.959385 0.987206 -0.878014 18 1 0 -0.899540 3.271544 0.884060 19 1 0 -0.899540 3.271544 -0.884060 20 1 0 -2.432054 3.283299 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6045858 1.1397489 1.1003890 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of BG symmetry. There are 18 symmetry adapted cartesian basis functions of AU symmetry. There are 41 symmetry adapted cartesian basis functions of BU symmetry. There are 41 symmetry adapted basis functions of AG symmetry. There are 18 symmetry adapted basis functions of BG symmetry. There are 18 symmetry adapted basis functions of AU symmetry. There are 41 symmetry adapted basis functions of BU symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.2652977268 Hartrees. NAtoms= 20 NActive= 20 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 118 RedAO= T EigKep= 3.20D-03 NBF= 41 18 18 41 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 41 18 18 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/359143/Gau-11330.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000225 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=31051558. 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(RHF) = -235.367009212 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 6 NFV= 0 NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 25 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3126773390D-01 E2= -0.9191638422D-01 alpha-beta T2 = 0.2017113352D+00 E2= -0.6065927866D+00 beta-beta T2 = 0.3126773390D-01 E2= -0.9191638422D-01 ANorm= 0.1124387301D+01 E2 = -0.7904255550D+00 EUMP2 = -0.23615743476684D+03 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=30991381. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.39D-03 Max=3.32D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.17D-03 Max=1.63D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.66D-04 Max=2.31D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.36D-05 Max=2.35D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.15D-06 Max=7.76D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.23D-06 Max=1.08D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.70D-07 Max=2.96D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.79D-08 Max=7.69D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.83D-08 Max=1.67D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.70D-09 Max=2.66D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.44D-10 Max=3.96D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=3.69D-11 Max=4.37D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000002732 0.000000000 -0.000005208 2 6 0.000013912 0.000000000 0.000013187 3 6 -0.000027140 0.000000000 0.000040431 4 6 0.000027140 0.000000000 -0.000040431 5 6 -0.000013912 0.000000000 -0.000013187 6 6 0.000002732 0.000000000 0.000005208 7 1 -0.000029109 0.000000000 -0.000017076 8 1 0.000011912 -0.000016071 -0.000011287 9 1 0.000011912 0.000016071 -0.000011287 10 1 -0.000012040 0.000012588 0.000012934 11 1 -0.000012040 -0.000012588 0.000012934 12 1 0.000007046 -0.000007264 -0.000008334 13 1 0.000007046 0.000007264 -0.000008334 14 1 -0.000007046 0.000007264 0.000008334 15 1 -0.000007046 -0.000007264 0.000008334 16 1 0.000012040 -0.000012588 -0.000012934 17 1 0.000012040 0.000012588 -0.000012934 18 1 -0.000011912 -0.000016071 0.000011287 19 1 -0.000011912 0.000016071 0.000011287 20 1 0.000029109 0.000000000 0.000017076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040431 RMS 0.000014437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078838 RMS 0.000014076 Search for a local minimum. Step number 4 out of a maximum of 110 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 1 2 3 4 DE= -1.09D-06 DEPred=-1.20D-06 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 4.47D-03 DXNew= 8.4592D-01 1.3403D-02 Trust test= 9.08D-01 RLast= 4.47D-03 DXMaxT set to 5.03D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00277 0.00277 0.00301 0.00310 0.00310 Eigenvalues --- 0.03400 0.03400 0.03448 0.03448 0.04304 Eigenvalues --- 0.04758 0.04763 0.04771 0.05433 0.05433 Eigenvalues --- 0.05515 0.05516 0.08255 0.08340 0.08419 Eigenvalues --- 0.08569 0.12216 0.12216 0.12275 0.12275 Eigenvalues --- 0.15513 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16322 0.21898 0.21900 0.21910 0.24032 Eigenvalues --- 0.28684 0.28792 0.28978 0.29015 0.31644 Eigenvalues --- 0.31849 0.31904 0.31904 0.31904 0.32048 Eigenvalues --- 0.32107 0.32179 0.32179 0.32179 0.32338 Eigenvalues --- 0.32338 0.32338 0.34215 0.35300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.43921242D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90706 0.08662 0.00633 Iteration 1 RMS(Cart)= 0.00011325 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88462 -0.00003 -0.00004 -0.00006 -0.00010 2.88452 R2 2.06831 -0.00002 -0.00002 -0.00005 -0.00006 2.06824 R3 2.06831 -0.00002 -0.00002 -0.00005 -0.00006 2.06824 R4 2.06750 -0.00003 -0.00003 -0.00006 -0.00009 2.06741 R5 2.88580 -0.00005 -0.00001 -0.00013 -0.00014 2.88565 R6 2.07357 -0.00002 -0.00004 -0.00001 -0.00005 2.07352 R7 2.07357 -0.00002 -0.00004 -0.00001 -0.00005 2.07352 R8 2.88564 -0.00008 -0.00003 -0.00020 -0.00023 2.88540 R9 2.07605 -0.00001 -0.00004 0.00001 -0.00003 2.07602 R10 2.07605 -0.00001 -0.00004 0.00001 -0.00003 2.07602 R11 2.88580 -0.00005 -0.00001 -0.00013 -0.00014 2.88565 R12 2.07605 -0.00001 -0.00004 0.00001 -0.00003 2.07602 R13 2.07605 -0.00001 -0.00004 0.00001 -0.00003 2.07602 R14 2.88462 -0.00003 -0.00004 -0.00006 -0.00010 2.88452 R15 2.07357 -0.00002 -0.00004 -0.00001 -0.00005 2.07352 R16 2.07357 -0.00002 -0.00004 -0.00001 -0.00005 2.07352 R17 2.06750 -0.00003 -0.00003 -0.00006 -0.00009 2.06741 R18 2.06831 -0.00002 -0.00002 -0.00005 -0.00006 2.06824 R19 2.06831 -0.00002 -0.00002 -0.00005 -0.00006 2.06824 A1 1.93445 0.00000 0.00004 -0.00006 -0.00002 1.93443 A2 1.93445 0.00000 0.00004 -0.00006 -0.00002 1.93443 A3 1.94612 -0.00001 -0.00002 -0.00001 -0.00004 1.94609 A4 1.88058 0.00000 0.00001 0.00004 0.00004 1.88062 A5 1.88289 0.00000 -0.00004 0.00006 0.00002 1.88291 A6 1.88289 0.00000 -0.00004 0.00006 0.00002 1.88291 A7 1.96909 0.00000 -0.00007 0.00007 0.00000 1.96910 A8 1.91334 0.00000 -0.00002 -0.00001 -0.00003 1.91330 A9 1.91334 0.00000 -0.00002 -0.00001 -0.00003 1.91330 A10 1.90470 0.00000 0.00003 -0.00003 0.00001 1.90471 A11 1.90470 0.00000 0.00003 -0.00003 0.00001 1.90471 A12 1.85515 0.00000 0.00006 -0.00001 0.00006 1.85521 A13 1.97771 0.00000 -0.00006 0.00008 0.00001 1.97773 A14 1.90623 0.00000 0.00002 -0.00001 0.00000 1.90623 A15 1.90623 0.00000 0.00002 -0.00001 0.00000 1.90623 A16 1.90763 0.00000 -0.00002 0.00000 -0.00002 1.90761 A17 1.90763 0.00000 -0.00002 0.00000 -0.00002 1.90761 A18 1.85436 0.00000 0.00009 -0.00006 0.00003 1.85439 A19 1.97771 0.00000 -0.00006 0.00008 0.00001 1.97773 A20 1.90763 0.00000 -0.00002 0.00000 -0.00002 1.90761 A21 1.90763 0.00000 -0.00002 0.00000 -0.00002 1.90761 A22 1.90623 0.00000 0.00002 -0.00001 0.00000 1.90623 A23 1.90623 0.00000 0.00002 -0.00001 0.00000 1.90623 A24 1.85436 0.00000 0.00009 -0.00006 0.00003 1.85439 A25 1.96909 0.00000 -0.00007 0.00007 0.00000 1.96910 A26 1.90470 0.00000 0.00003 -0.00003 0.00001 1.90471 A27 1.90470 0.00000 0.00003 -0.00003 0.00001 1.90471 A28 1.91334 0.00000 -0.00002 -0.00001 -0.00003 1.91330 A29 1.91334 0.00000 -0.00002 -0.00001 -0.00003 1.91330 A30 1.85515 0.00000 0.00006 -0.00001 0.00006 1.85521 A31 1.94612 -0.00001 -0.00002 -0.00001 -0.00004 1.94609 A32 1.93445 0.00000 0.00004 -0.00006 -0.00002 1.93443 A33 1.93445 0.00000 0.00004 -0.00006 -0.00002 1.93443 A34 1.88289 0.00000 -0.00004 0.00006 0.00002 1.88291 A35 1.88289 0.00000 -0.00004 0.00006 0.00002 1.88291 A36 1.88058 0.00000 0.00001 0.00004 0.00004 1.88062 D1 -1.04365 0.00000 -0.00003 0.00002 -0.00001 -1.04367 D2 1.08286 0.00000 -0.00006 0.00003 -0.00003 1.08283 D3 3.11302 0.00000 -0.00001 0.00001 0.00000 3.11302 D4 1.04365 0.00000 0.00003 -0.00002 0.00001 1.04367 D5 -3.11302 0.00000 0.00001 -0.00001 0.00000 -3.11302 D6 -1.08286 0.00000 0.00006 -0.00003 0.00003 -1.08283 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.01508 0.00000 -0.00002 0.00001 -0.00002 -1.01509 D9 1.01508 0.00000 0.00002 -0.00001 0.00002 1.01509 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01059 0.00000 -0.00006 0.00004 -0.00002 -1.01061 D12 1.01059 0.00000 0.00006 -0.00004 0.00002 1.01061 D13 1.01022 0.00000 0.00006 -0.00002 0.00004 1.01025 D14 3.14122 0.00000 -0.00001 0.00003 0.00002 3.14124 D15 -1.12079 0.00000 0.00012 -0.00006 0.00006 -1.12073 D16 -1.01022 0.00000 -0.00006 0.00002 -0.00004 -1.01025 D17 1.12079 0.00000 -0.00012 0.00006 -0.00006 1.12073 D18 -3.14122 0.00000 0.00001 -0.00003 -0.00002 -3.14124 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.01137 0.00000 -0.00004 0.00004 0.00000 -1.01137 D21 1.01137 0.00000 0.00004 -0.00004 0.00000 1.01137 D22 1.01137 0.00000 0.00004 -0.00004 0.00000 1.01137 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -1.11886 0.00000 0.00008 -0.00007 0.00001 -1.11885 D25 -1.01137 0.00000 -0.00004 0.00004 0.00000 -1.01137 D26 1.11886 0.00000 -0.00008 0.00007 -0.00001 1.11885 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.01022 0.00000 -0.00006 0.00002 -0.00004 -1.01025 D30 1.01022 0.00000 0.00006 -0.00002 0.00004 1.01025 D31 1.01059 0.00000 0.00006 -0.00004 0.00002 1.01061 D32 -3.14122 0.00000 0.00001 -0.00003 -0.00002 -3.14124 D33 -1.12079 0.00000 0.00012 -0.00006 0.00006 -1.12073 D34 -1.01059 0.00000 -0.00006 0.00004 -0.00002 -1.01061 D35 1.12079 0.00000 -0.00012 0.00006 -0.00006 1.12073 D36 3.14122 0.00000 -0.00001 0.00003 0.00002 3.14124 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.04365 0.00000 -0.00003 0.00002 -0.00001 -1.04367 D39 1.04365 0.00000 0.00003 -0.00002 0.00001 1.04367 D40 1.01508 0.00000 0.00002 -0.00001 0.00002 1.01509 D41 3.11302 0.00000 -0.00001 0.00001 0.00000 3.11302 D42 -1.08286 0.00000 0.00006 -0.00003 0.00003 -1.08283 D43 -1.01508 0.00000 -0.00002 0.00001 -0.00002 -1.01509 D44 1.08286 0.00000 -0.00006 0.00003 -0.00003 1.08283 D45 -3.11302 0.00000 0.00001 -0.00001 0.00000 -3.11302 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000346 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-3.032111D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5265 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5271 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0973 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0973 -DE/DX = 0.0 ! ! R8 R(3,4) 1.527 -DE/DX = -0.0001 ! ! R9 R(3,14) 1.0986 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0986 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5271 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0986 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0986 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5265 -DE/DX = 0.0 ! ! R15 R(5,10) 1.0973 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0973 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0941 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0945 -DE/DX = 0.0 ! ! R19 R(6,9) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.8359 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.8359 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.5046 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.7493 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.8816 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.8816 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8208 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.6261 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.6261 -DE/DX = 0.0 ! ! A10 A(3,2,16) 109.1314 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.1314 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.2925 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3145 -DE/DX = 0.0 ! ! A14 A(2,3,14) 109.2188 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.2188 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.2991 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.2991 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.2471 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.3145 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.2991 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.2991 -DE/DX = 0.0 ! ! A22 A(5,4,12) 109.2188 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.2188 -DE/DX = 0.0 ! ! A24 A(12,4,13) 106.2471 -DE/DX = 0.0 ! ! A25 A(4,5,6) 112.8208 -DE/DX = 0.0 ! ! A26 A(4,5,10) 109.1314 -DE/DX = 0.0 ! ! A27 A(4,5,11) 109.1314 -DE/DX = 0.0 ! ! A28 A(6,5,10) 109.6261 -DE/DX = 0.0 ! ! A29 A(6,5,11) 109.6261 -DE/DX = 0.0 ! ! A30 A(10,5,11) 106.2925 -DE/DX = 0.0 ! ! A31 A(5,6,7) 111.5046 -DE/DX = 0.0 ! ! A32 A(5,6,8) 110.8359 -DE/DX = 0.0 ! ! A33 A(5,6,9) 110.8359 -DE/DX = 0.0 ! ! A34 A(7,6,8) 107.8816 -DE/DX = 0.0 ! ! A35 A(7,6,9) 107.8816 -DE/DX = 0.0 ! ! A36 A(8,6,9) 107.7493 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -59.7969 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) 62.0433 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 178.3628 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 59.7969 -DE/DX = 0.0 ! ! D5 D(19,1,2,16) -178.3628 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) -62.0433 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 180.0 -DE/DX = 0.0 ! ! D8 D(20,1,2,16) -58.1598 -DE/DX = 0.0 ! ! D9 D(20,1,2,17) 58.1598 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -57.9024 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) 57.9024 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 57.8811 -DE/DX = 0.0 ! ! D14 D(16,2,3,14) 179.9787 -DE/DX = 0.0 ! ! D15 D(16,2,3,15) -64.2166 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -57.8811 -DE/DX = 0.0 ! ! D17 D(17,2,3,14) 64.2166 -DE/DX = 0.0 ! ! D18 D(17,2,3,15) -179.9787 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,12) -57.9472 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 57.9472 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) 57.9472 -DE/DX = 0.0 ! ! D23 D(14,3,4,12) 180.0 -DE/DX = 0.0 ! ! D24 D(14,3,4,13) -64.1057 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) -57.9472 -DE/DX = 0.0 ! ! D26 D(15,3,4,12) 64.1057 -DE/DX = 0.0 ! ! D27 D(15,3,4,13) -180.0 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -57.8811 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 57.8811 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 57.9024 -DE/DX = 0.0 ! ! D32 D(12,4,5,10) -179.9787 -DE/DX = 0.0 ! ! D33 D(12,4,5,11) -64.2166 -DE/DX = 0.0 ! ! D34 D(13,4,5,6) -57.9024 -DE/DX = 0.0 ! ! D35 D(13,4,5,10) 64.2166 -DE/DX = 0.0 ! ! D36 D(13,4,5,11) 179.9787 -DE/DX = 0.0 ! ! D37 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D38 D(4,5,6,8) -59.7969 -DE/DX = 0.0 ! ! D39 D(4,5,6,9) 59.7969 -DE/DX = 0.0 ! ! D40 D(10,5,6,7) 58.1598 -DE/DX = 0.0 ! ! D41 D(10,5,6,8) 178.3628 -DE/DX = 0.0 ! ! D42 D(10,5,6,9) -62.0433 -DE/DX = 0.0 ! ! D43 D(11,5,6,7) -58.1598 -DE/DX = 0.0 ! ! D44 D(11,5,6,8) 62.0433 -DE/DX = 0.0 ! ! D45 D(11,5,6,9) -178.3628 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002923 0.000000 0.000041 2 6 0 0.008362 0.000000 1.526474 3 6 0 1.420262 0.000000 2.108337 4 6 0 1.444709 0.000000 3.635155 5 6 0 2.856609 0.000000 4.217018 6 6 0 2.867894 0.000000 5.743451 7 1 0 3.888746 0.000000 6.136976 8 1 0 2.356187 0.884060 6.136550 9 1 0 2.356187 -0.884060 6.136550 10 1 0 3.399115 -0.878014 3.844440 11 1 0 3.399115 0.878014 3.844440 12 1 0 0.900326 0.878805 4.007005 13 1 0 0.900326 -0.878805 4.007005 14 1 0 1.964645 -0.878805 1.736487 15 1 0 1.964645 0.878805 1.736487 16 1 0 -0.534144 0.878014 1.899052 17 1 0 -0.534144 -0.878014 1.899052 18 1 0 0.508784 0.884060 -0.393058 19 1 0 0.508784 -0.884060 -0.393058 20 1 0 -1.023775 0.000000 -0.393484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526474 0.000000 3 C 2.543692 1.527097 0.000000 4 C 3.912760 2.551397 1.527014 0.000000 5 C 5.095078 3.918104 2.551397 1.527097 0.000000 6 C 6.420930 5.095078 3.912760 2.543692 1.526474 7 H 7.266846 6.026118 4.724758 3.497488 2.179804 8 H 6.633529 5.248490 4.228950 2.805233 2.171770 9 H 6.633529 5.248490 4.228950 2.805233 2.171770 10 H 5.208087 4.200129 2.775035 2.152769 1.097286 11 H 5.208087 4.200129 2.775035 2.152769 1.097286 12 H 4.200466 2.778656 2.155823 1.098601 2.154866 13 H 4.200466 2.778656 2.155823 1.098601 2.154866 14 H 2.767466 2.154866 1.098601 2.155823 2.778656 15 H 2.767466 2.154866 1.098601 2.155823 2.778656 16 H 2.158552 1.097286 2.152769 2.775035 4.200129 17 H 2.158552 1.097286 2.152769 2.775035 4.200129 18 H 1.094501 2.171770 2.805233 4.228950 5.248490 19 H 1.094501 2.171770 2.805233 4.228950 5.248490 20 H 1.094075 2.179804 3.497488 4.724758 6.026118 6 7 8 9 10 6 C 0.000000 7 H 1.094075 0.000000 8 H 1.094501 1.769265 0.000000 9 H 1.094501 1.769265 1.768121 0.000000 10 H 2.158552 2.503271 3.073495 2.518234 0.000000 11 H 2.158552 2.503271 2.518234 3.073495 1.756029 12 H 2.767466 3.773557 2.579636 3.124450 3.058887 13 H 2.767466 3.773557 3.124450 2.579636 2.504072 14 H 4.200466 4.882495 4.756212 4.417452 2.549739 15 H 4.200466 4.882495 4.417452 4.756212 3.096382 16 H 5.208087 6.188123 5.129370 5.423588 4.726384 17 H 5.208087 6.188123 5.423588 5.129370 4.388059 18 H 6.633529 7.405879 6.785918 7.012484 5.423588 19 H 6.633529 7.405879 7.012484 6.785918 5.129370 20 H 7.266846 8.171888 7.405879 7.405879 6.188123 11 12 13 14 15 11 H 0.000000 12 H 2.504072 0.000000 13 H 3.058887 1.757611 0.000000 14 H 3.096382 3.062225 2.507594 0.000000 15 H 2.549739 2.507594 3.062225 1.757611 0.000000 16 H 4.388059 2.549739 3.096382 3.058887 2.504072 17 H 4.726384 3.096382 2.549739 2.504072 3.058887 18 H 5.129370 4.417452 4.756212 3.124450 2.579636 19 H 5.423588 4.756212 4.417452 2.579636 3.124450 20 H 6.188123 4.882495 4.882495 3.773557 3.773557 16 17 18 19 20 16 H 0.000000 17 H 1.756029 0.000000 18 H 2.518234 3.073495 0.000000 19 H 3.073495 2.518234 1.768121 0.000000 20 H 2.503271 2.503271 1.769265 1.769265 0.000000 Stoichiometry C6H14 Framework group C2H[SGH(C6H2),X(H12)] Deg. of freedom 16 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414139 2.882238 0.000000 2 6 0 -1.414139 1.355764 0.000000 3 6 0 -0.006579 0.763479 0.000000 4 6 0 0.006579 -0.763479 0.000000 5 6 0 1.414139 -1.355764 0.000000 6 6 0 1.414139 -2.882238 0.000000 7 1 0 2.432054 -3.283299 0.000000 8 1 0 0.899540 -3.271544 0.884060 9 1 0 0.899540 -3.271544 -0.884060 10 1 0 1.959385 -0.987206 -0.878014 11 1 0 1.959385 -0.987206 0.878014 12 1 0 -0.540538 -1.131294 0.878805 13 1 0 -0.540538 -1.131294 -0.878805 14 1 0 0.540538 1.131294 -0.878805 15 1 0 0.540538 1.131294 0.878805 16 1 0 -1.959385 0.987206 0.878014 17 1 0 -1.959385 0.987206 -0.878014 18 1 0 -0.899540 3.271544 0.884060 19 1 0 -0.899540 3.271544 -0.884060 20 1 0 -2.432054 3.283299 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6045858 1.1397489 1.1003890 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BG) (BG) (AG) (AU) (BU) (AU) (BG) (AU) (BG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.21568 -11.21567 -11.21386 -11.21327 -11.21031 Alpha occ. eigenvalues -- -11.21031 -1.08494 -1.03599 -0.96022 -0.87022 Alpha occ. eigenvalues -- -0.79610 -0.78299 -0.65037 -0.60908 -0.59393 Alpha occ. eigenvalues -- -0.57653 -0.55238 -0.52728 -0.52460 -0.49875 Alpha occ. eigenvalues -- -0.47968 -0.46556 -0.45875 -0.45656 -0.43818 Alpha virt. eigenvalues -- 0.22897 0.24337 0.26653 0.27477 0.28030 Alpha virt. eigenvalues -- 0.31418 0.31904 0.32020 0.34073 0.34173 Alpha virt. eigenvalues -- 0.34770 0.34831 0.36309 0.36484 0.39630 Alpha virt. eigenvalues -- 0.40776 0.45363 0.45724 0.48044 0.69376 Alpha virt. eigenvalues -- 0.69399 0.71698 0.75130 0.76441 0.78018 Alpha virt. eigenvalues -- 0.80689 0.84003 0.86931 0.87963 0.96117 Alpha virt. eigenvalues -- 0.96472 0.98673 1.01783 1.05648 1.07719 Alpha virt. eigenvalues -- 1.10809 1.11610 1.15687 1.16711 1.17504 Alpha virt. eigenvalues -- 1.18975 1.19952 1.20755 1.21063 1.21122 Alpha virt. eigenvalues -- 1.21783 1.21873 1.23313 1.24281 1.26754 Alpha virt. eigenvalues -- 1.27038 1.40373 1.55661 1.65908 1.67394 Alpha virt. eigenvalues -- 1.71002 1.72924 1.79330 1.81392 1.92772 Alpha virt. eigenvalues -- 2.04810 2.13227 2.14616 2.17646 2.22641 Alpha virt. eigenvalues -- 2.25541 2.25649 2.27903 2.32737 2.33819 Alpha virt. eigenvalues -- 2.35991 2.39734 2.42969 2.56829 2.56907 Alpha virt. eigenvalues -- 2.59640 2.66972 2.67896 2.68027 2.77297 Alpha virt. eigenvalues -- 2.77775 2.80199 2.91535 2.94987 2.98715 Alpha virt. eigenvalues -- 3.13980 3.18794 4.55499 4.62317 4.71799 Alpha virt. eigenvalues -- 4.79593 4.87758 4.99765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097715 0.340628 -0.057518 0.004104 -0.000086 0.000001 2 C 0.340628 5.059764 0.352223 -0.052181 0.004009 -0.000086 3 C -0.057518 0.352223 5.083423 0.355685 -0.052181 0.004104 4 C 0.004104 -0.052181 0.355685 5.083423 0.352223 -0.057518 5 C -0.000086 0.004009 -0.052181 0.352223 5.059764 0.340628 6 C 0.000001 -0.000086 0.004104 -0.057518 0.340628 5.097715 7 H 0.000000 0.000001 -0.000088 0.004441 -0.036015 0.394281 8 H 0.000000 -0.000001 -0.000069 -0.003792 -0.038734 0.391404 9 H 0.000000 -0.000001 -0.000069 -0.003792 -0.038734 0.391404 10 H 0.000000 -0.000064 -0.003220 -0.043458 0.399405 -0.040031 11 H 0.000000 -0.000064 -0.003220 -0.043458 0.399405 -0.040031 12 H -0.000053 -0.003256 -0.041544 0.396264 -0.041731 -0.002853 13 H -0.000053 -0.003256 -0.041544 0.396264 -0.041731 -0.002853 14 H -0.002853 -0.041731 0.396264 -0.041544 -0.003256 -0.000053 15 H -0.002853 -0.041731 0.396264 -0.041544 -0.003256 -0.000053 16 H -0.040031 0.399405 -0.043458 -0.003220 -0.000064 0.000000 17 H -0.040031 0.399405 -0.043458 -0.003220 -0.000064 0.000000 18 H 0.391404 -0.038734 -0.003792 -0.000069 -0.000001 0.000000 19 H 0.391404 -0.038734 -0.003792 -0.000069 -0.000001 0.000000 20 H 0.394281 -0.036015 0.004441 -0.000088 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000053 2 C 0.000001 -0.000001 -0.000001 -0.000064 -0.000064 -0.003256 3 C -0.000088 -0.000069 -0.000069 -0.003220 -0.003220 -0.041544 4 C 0.004441 -0.003792 -0.003792 -0.043458 -0.043458 0.396264 5 C -0.036015 -0.038734 -0.038734 0.399405 0.399405 -0.041731 6 C 0.394281 0.391404 0.391404 -0.040031 -0.040031 -0.002853 7 H 0.537884 -0.027678 -0.027678 -0.002553 -0.002553 -0.000060 8 H -0.027678 0.548948 -0.029321 0.004238 -0.002934 0.002608 9 H -0.027678 -0.029321 0.548948 -0.002934 0.004238 0.000156 10 H -0.002553 0.004238 -0.002934 0.564537 -0.032166 0.004566 11 H -0.002553 -0.002934 0.004238 -0.032166 0.564537 -0.003014 12 H -0.000060 0.002608 0.000156 0.004566 -0.003014 0.566843 13 H -0.000060 0.000156 0.002608 -0.003014 0.004566 -0.031992 14 H 0.000001 -0.000001 0.000013 0.002392 0.000239 0.004458 15 H 0.000001 0.000013 -0.000001 0.000239 0.002392 -0.002830 16 H 0.000000 -0.000002 0.000000 -0.000003 0.000017 0.002392 17 H 0.000000 0.000000 -0.000002 0.000017 -0.000003 0.000239 18 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000013 19 H 0.000000 0.000000 0.000000 -0.000002 0.000000 -0.000001 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 13 14 15 16 17 18 1 C -0.000053 -0.002853 -0.002853 -0.040031 -0.040031 0.391404 2 C -0.003256 -0.041731 -0.041731 0.399405 0.399405 -0.038734 3 C -0.041544 0.396264 0.396264 -0.043458 -0.043458 -0.003792 4 C 0.396264 -0.041544 -0.041544 -0.003220 -0.003220 -0.000069 5 C -0.041731 -0.003256 -0.003256 -0.000064 -0.000064 -0.000001 6 C -0.002853 -0.000053 -0.000053 0.000000 0.000000 0.000000 7 H -0.000060 0.000001 0.000001 0.000000 0.000000 0.000000 8 H 0.000156 -0.000001 0.000013 -0.000002 0.000000 0.000000 9 H 0.002608 0.000013 -0.000001 0.000000 -0.000002 0.000000 10 H -0.003014 0.002392 0.000239 -0.000003 0.000017 0.000000 11 H 0.004566 0.000239 0.002392 0.000017 -0.000003 -0.000002 12 H -0.031992 0.004458 -0.002830 0.002392 0.000239 0.000013 13 H 0.566843 -0.002830 0.004458 0.000239 0.002392 -0.000001 14 H -0.002830 0.566843 -0.031992 0.004566 -0.003014 0.000156 15 H 0.004458 -0.031992 0.566843 -0.003014 0.004566 0.002608 16 H 0.000239 0.004566 -0.003014 0.564537 -0.032166 -0.002934 17 H 0.002392 -0.003014 0.004566 -0.032166 0.564537 0.004238 18 H -0.000001 0.000156 0.002608 -0.002934 0.004238 0.548948 19 H 0.000013 0.002608 0.000156 0.004238 -0.002934 -0.029321 20 H 0.000001 -0.000060 -0.000060 -0.002553 -0.002553 -0.027678 19 20 1 C 0.391404 0.394281 2 C -0.038734 -0.036015 3 C -0.003792 0.004441 4 C -0.000069 -0.000088 5 C -0.000001 0.000001 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H -0.000002 0.000000 11 H 0.000000 0.000000 12 H -0.000001 0.000001 13 H 0.000013 0.000001 14 H 0.002608 -0.000060 15 H 0.000156 -0.000060 16 H 0.004238 -0.002553 17 H -0.002934 -0.002553 18 H -0.029321 -0.027678 19 H 0.548948 -0.027678 20 H -0.027678 0.537884 Mulliken charges: 1 1 C -0.476058 2 C -0.299582 3 C -0.298451 4 C -0.298451 5 C -0.299582 6 C -0.476058 7 H 0.160077 8 H 0.155164 9 H 0.155164 10 H 0.152050 11 H 0.152050 12 H 0.149792 13 H 0.149792 14 H 0.149792 15 H 0.149792 16 H 0.152050 17 H 0.152050 18 H 0.155164 19 H 0.155164 20 H 0.160077 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005653 2 C 0.004519 3 C 0.001134 4 C 0.001134 5 C 0.004519 6 C -0.005653 Electronic spatial extent (au): = 1133.9126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3983 YY= -43.5980 ZZ= -41.3472 XY= 0.1949 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0495 YY= -1.1502 ZZ= 1.1006 XY= 0.1949 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -438.2859 YYYY= -1100.6452 ZZZZ= -84.3516 XXXY= 259.2639 XXXZ= 0.0000 YYYX= 273.9721 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -250.1635 XXZZ= -87.4054 YYZZ= -188.3142 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 90.7848 N-N= 2.442652977268D+02 E-N=-1.035113025158D+03 KE= 2.351308103767D+02 Symmetry AG KE= 1.132408485496D+02 Symmetry BG KE= 5.883456226544D+00 Symmetry AU KE= 5.687525143967D+00 Symmetry BU KE= 1.103189804567D+02 B after Tr= -0.001662 0.000000 0.000830 Rot= 1.000000 0.000000 -0.000153 0.000000 Ang= -0.02 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,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,4,A8,3,D7,0 H,5,B10,4,A9,3,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,2,A12,1,D11,0 H,3,B14,2,A13,1,D12,0 H,2,B15,1,A14,3,D13,0 H,2,B16,1,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.5264744 B2=1.52709728 B3=1.52701375 B4=1.52709728 B5=1.5264744 B6=1.09407532 B7=1.09450125 B8=1.09450125 B9=1.09728635 B10=1.09728635 B11=1.09860083 B12=1.09860083 B13=1.09860083 B14=1.09860083 B15=1.09728635 B16=1.09728635 B17=1.09450125 B18=1.09450125 B19=1.09407532 A1=112.82081246 A2=113.31453315 A3=113.31453315 A4=112.82081246 A5=111.50456247 A6=110.83585882 A7=110.83585882 A8=109.13142995 A9=109.13142995 A10=109.29908621 A11=109.29908621 A12=109.21875954 A13=109.21875954 A14=109.6261066 A15=109.6261066 A16=110.83585882 A17=110.83585882 A18=111.50456247 D1=180. D2=180. D3=180. D4=180. D5=-59.79693858 D6=59.79693858 D7=-57.88107864 D8=57.88107864 D9=-57.94715354 D10=57.94715354 D11=-57.90237053 D12=57.90237053 D13=121.84024564 D14=-121.84024564 D15=-59.79693858 D16=59.79693858 D17=180. 1\1\GINC-COMPUTE-0-5\FOpt\RMP2-FC\6-31G(d)\C6H14\ZDANOVSKAIA\06-Apr-20 19\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\Hexane (C6H14)\\0,1\ C,-0.0020430384,0.,-0.0003978546\C,0.0092420545,0.,1.5260348274\C,1.42 11419642,0.,2.1078980033\C,1.4455884593,0.,3.6347160521\C,2.8574883689 ,0.,4.216579228\C,2.8687734619,0.,5.74301191\H,3.8896256222,0.,6.13653 6599\H,2.3570669995,0.884060307,6.1361109457\H,2.3570669995,-0.8840603 07,6.1361109457\H,3.3999949668,-0.878014432,3.8440009483\H,3.399994966 8,0.878014432,3.8440009483\H,0.9012055444,0.8788053263,4.0065657713\H, 0.9012055444,-0.8788053263,4.0065657713\H,1.965524879,-0.8788053263,1. 7360482841\H,1.965524879,0.8788053263,1.7360482841\H,-0.5332645433,0.8 78014432,1.8986131071\H,-0.5332645433,-0.878014432,1.8986131071\H,0.50 9663424,0.884060307,-0.3934968903\H,0.509663424,-0.884060307,-0.393496 8903\H,-1.0228951988,0.,-0.3939225436\\Version=EM64L-G09RevD.01\State= 1-AG\HF=-235.3670092\MP2=-236.1574348\RMSD=8.311e-09\RMSF=1.444e-05\Di pole=0.,0.,0.\PG=C02H [SGH(C6H2),X(H12)]\\@ ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 0 minutes 48.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:02:52 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/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=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/359143/Gau-11330.chk" -------------- Hexane (C6H14) -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0029227328,0.,0.0000411232 C,0,0.0083623602,0.,1.5264738052 C,0,1.4202622698,0.,2.1083369811 C,0,1.4447087649,0.,3.6351550299 C,0,2.8566086746,0.,4.2170182058 C,0,2.8678937675,0.,5.7434508878 H,0,3.8887459279,0.,6.1369755768 H,0,2.3561873051,0.884060307,6.1365499235 H,0,2.3561873051,-0.884060307,6.1365499235 H,0,3.3991152724,-0.878014432,3.8444399261 H,0,3.3991152724,0.878014432,3.8444399261 H,0,0.9003258501,0.8788053263,4.0070047491 H,0,0.9003258501,-0.8788053263,4.0070047491 H,0,1.9646451847,-0.8788053263,1.7364872619 H,0,1.9646451847,0.8788053263,1.7364872619 H,0,-0.5341442377,0.878014432,1.8990520849 H,0,-0.5341442377,-0.878014432,1.8990520849 H,0,0.5087837296,0.884060307,-0.3930579125 H,0,0.5087837296,-0.884060307,-0.3930579125 H,0,-1.0237748931,0.,-0.3934835658 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5265 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0945 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0941 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5271 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0973 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0973 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.527 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0986 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0986 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5271 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0986 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0986 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5265 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.0973 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.0973 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0941 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(6,9) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 110.8359 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 110.8359 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 111.5046 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 107.7493 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 107.8816 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 107.8816 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8208 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 109.6261 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 109.6261 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 109.1314 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 109.1314 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 106.2925 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.3145 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 109.2188 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 109.2188 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 109.2991 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 109.2991 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 106.2471 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.3145 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 109.2991 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 109.2991 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 109.2188 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 109.2188 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 106.2471 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 112.8208 calculate D2E/DX2 analytically ! ! A26 A(4,5,10) 109.1314 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 109.1314 calculate D2E/DX2 analytically ! ! A28 A(6,5,10) 109.6261 calculate D2E/DX2 analytically ! ! A29 A(6,5,11) 109.6261 calculate D2E/DX2 analytically ! ! A30 A(10,5,11) 106.2925 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 111.5046 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 110.8359 calculate D2E/DX2 analytically ! ! A33 A(5,6,9) 110.8359 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 107.8816 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 107.8816 calculate D2E/DX2 analytically ! ! A36 A(8,6,9) 107.7493 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -59.7969 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,16) 62.0433 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,17) 178.3628 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) 59.7969 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,16) -178.3628 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,17) -62.0433 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,16) -58.1598 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,17) 58.1598 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) -57.9024 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,15) 57.9024 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) 57.8811 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,14) 179.9787 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,15) -64.2166 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,4) -57.8811 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,14) 64.2166 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,15) -179.9787 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,12) -57.9472 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) 57.9472 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,5) 57.9472 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,12) 180.0 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,13) -64.1057 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,5) -57.9472 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,12) 64.1057 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,10) -57.8811 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 57.8811 calculate D2E/DX2 analytically ! ! D31 D(12,4,5,6) 57.9024 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,10) -179.9787 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,11) -64.2166 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,6) -57.9024 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,10) 64.2166 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,11) 179.9787 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,8) -59.7969 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,9) 59.7969 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,7) 58.1598 calculate D2E/DX2 analytically ! ! D41 D(10,5,6,8) 178.3628 calculate D2E/DX2 analytically ! ! D42 D(10,5,6,9) -62.0433 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,7) -58.1598 calculate D2E/DX2 analytically ! ! D44 D(11,5,6,8) 62.0433 calculate D2E/DX2 analytically ! ! D45 D(11,5,6,9) -178.3628 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.002923 0.000000 0.000041 2 6 0 0.008362 0.000000 1.526474 3 6 0 1.420262 0.000000 2.108337 4 6 0 1.444709 0.000000 3.635155 5 6 0 2.856609 0.000000 4.217018 6 6 0 2.867894 0.000000 5.743451 7 1 0 3.888746 0.000000 6.136976 8 1 0 2.356187 0.884060 6.136550 9 1 0 2.356187 -0.884060 6.136550 10 1 0 3.399115 -0.878014 3.844440 11 1 0 3.399115 0.878014 3.844440 12 1 0 0.900326 0.878805 4.007005 13 1 0 0.900326 -0.878805 4.007005 14 1 0 1.964645 -0.878805 1.736487 15 1 0 1.964645 0.878805 1.736487 16 1 0 -0.534144 0.878014 1.899052 17 1 0 -0.534144 -0.878014 1.899052 18 1 0 0.508784 0.884060 -0.393058 19 1 0 0.508784 -0.884060 -0.393058 20 1 0 -1.023775 0.000000 -0.393484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526474 0.000000 3 C 2.543692 1.527097 0.000000 4 C 3.912760 2.551397 1.527014 0.000000 5 C 5.095078 3.918104 2.551397 1.527097 0.000000 6 C 6.420930 5.095078 3.912760 2.543692 1.526474 7 H 7.266846 6.026118 4.724758 3.497488 2.179804 8 H 6.633529 5.248490 4.228950 2.805233 2.171770 9 H 6.633529 5.248490 4.228950 2.805233 2.171770 10 H 5.208087 4.200129 2.775035 2.152769 1.097286 11 H 5.208087 4.200129 2.775035 2.152769 1.097286 12 H 4.200466 2.778656 2.155823 1.098601 2.154866 13 H 4.200466 2.778656 2.155823 1.098601 2.154866 14 H 2.767466 2.154866 1.098601 2.155823 2.778656 15 H 2.767466 2.154866 1.098601 2.155823 2.778656 16 H 2.158552 1.097286 2.152769 2.775035 4.200129 17 H 2.158552 1.097286 2.152769 2.775035 4.200129 18 H 1.094501 2.171770 2.805233 4.228950 5.248490 19 H 1.094501 2.171770 2.805233 4.228950 5.248490 20 H 1.094075 2.179804 3.497488 4.724758 6.026118 6 7 8 9 10 6 C 0.000000 7 H 1.094075 0.000000 8 H 1.094501 1.769265 0.000000 9 H 1.094501 1.769265 1.768121 0.000000 10 H 2.158552 2.503271 3.073495 2.518234 0.000000 11 H 2.158552 2.503271 2.518234 3.073495 1.756029 12 H 2.767466 3.773557 2.579636 3.124450 3.058887 13 H 2.767466 3.773557 3.124450 2.579636 2.504072 14 H 4.200466 4.882495 4.756212 4.417452 2.549739 15 H 4.200466 4.882495 4.417452 4.756212 3.096382 16 H 5.208087 6.188123 5.129370 5.423588 4.726384 17 H 5.208087 6.188123 5.423588 5.129370 4.388059 18 H 6.633529 7.405879 6.785918 7.012484 5.423588 19 H 6.633529 7.405879 7.012484 6.785918 5.129370 20 H 7.266846 8.171888 7.405879 7.405879 6.188123 11 12 13 14 15 11 H 0.000000 12 H 2.504072 0.000000 13 H 3.058887 1.757611 0.000000 14 H 3.096382 3.062225 2.507594 0.000000 15 H 2.549739 2.507594 3.062225 1.757611 0.000000 16 H 4.388059 2.549739 3.096382 3.058887 2.504072 17 H 4.726384 3.096382 2.549739 2.504072 3.058887 18 H 5.129370 4.417452 4.756212 3.124450 2.579636 19 H 5.423588 4.756212 4.417452 2.579636 3.124450 20 H 6.188123 4.882495 4.882495 3.773557 3.773557 16 17 18 19 20 16 H 0.000000 17 H 1.756029 0.000000 18 H 2.518234 3.073495 0.000000 19 H 3.073495 2.518234 1.768121 0.000000 20 H 2.503271 2.503271 1.769265 1.769265 0.000000 Stoichiometry C6H14 Framework group C2H[SGH(C6H2),X(H12)] Deg. of freedom 16 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414139 2.882238 0.000000 2 6 0 -1.414139 1.355764 0.000000 3 6 0 -0.006579 0.763479 0.000000 4 6 0 0.006579 -0.763479 0.000000 5 6 0 1.414139 -1.355764 0.000000 6 6 0 1.414139 -2.882238 0.000000 7 1 0 2.432054 -3.283299 0.000000 8 1 0 0.899540 -3.271544 0.884060 9 1 0 0.899540 -3.271544 -0.884060 10 1 0 1.959385 -0.987206 -0.878014 11 1 0 1.959385 -0.987206 0.878014 12 1 0 -0.540538 -1.131294 0.878805 13 1 0 -0.540538 -1.131294 -0.878805 14 1 0 0.540538 1.131294 -0.878805 15 1 0 0.540538 1.131294 0.878805 16 1 0 -1.959385 0.987206 0.878014 17 1 0 -1.959385 0.987206 -0.878014 18 1 0 -0.899540 3.271544 0.884060 19 1 0 -0.899540 3.271544 -0.884060 20 1 0 -2.432054 3.283299 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6045858 1.1397489 1.1003890 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of BG symmetry. There are 18 symmetry adapted cartesian basis functions of AU symmetry. There are 41 symmetry adapted cartesian basis functions of BU symmetry. There are 41 symmetry adapted basis functions of AG symmetry. There are 18 symmetry adapted basis functions of BG symmetry. There are 18 symmetry adapted basis functions of AU symmetry. There are 41 symmetry adapted basis functions of BU symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.2652977268 Hartrees. NAtoms= 20 NActive= 20 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 118 RedAO= T EigKep= 3.20D-03 NBF= 41 18 18 41 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 41 18 18 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/359143/Gau-11330.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 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BG) (BG) (AG) (AU) (BU) (AU) (BG) (AU) (BG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=31051558. 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(RHF) = -235.367009212 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 6 NFV= 0 NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 Disk-based method using ON**2 memory for 19 occupieds at a time. Permanent disk used for amplitudes= 6689025 words. Estimated scratch disk usage= 24819362 words. Actual scratch disk usage= 23309986 words. JobTyp=1 Pass 1: I= 7 to 25 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3126773406D-01 E2= -0.9191638470D-01 alpha-beta T2 = 0.2017113361D+00 E2= -0.6065927897D+00 beta-beta T2 = 0.3126773406D-01 E2= -0.9191638470D-01 ANorm= 0.1124387302D+01 E2 = -0.7904255591D+00 EUMP2 = -0.23615743477089D+03 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=30991381. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 63. 60 vectors produced by pass 0 Test12= 3.69D-15 1.59D-09 XBig12= 1.54D+01 1.33D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.69D-15 1.59D-09 XBig12= 2.79D-01 1.19D-01. 60 vectors produced by pass 2 Test12= 3.69D-15 1.59D-09 XBig12= 1.61D-03 8.02D-03. 60 vectors produced by pass 3 Test12= 3.69D-15 1.59D-09 XBig12= 9.58D-06 7.40D-04. 60 vectors produced by pass 4 Test12= 3.69D-15 1.59D-09 XBig12= 5.88D-08 8.81D-05. 60 vectors produced by pass 5 Test12= 3.69D-15 1.59D-09 XBig12= 1.84D-10 3.12D-06. 21 vectors produced by pass 6 Test12= 3.69D-15 1.59D-09 XBig12= 6.30D-13 1.85D-07. 3 vectors produced by pass 7 Test12= 3.69D-15 1.59D-09 XBig12= 2.72D-15 9.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 384 with 63 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 10811250 In DefCFB: NBatch= 1 ICI= 25 ICA= 93 LFMax= 16 Large arrays: LIAPS= 129493200 LIARS= 28806750 words. Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 33084038 LASXX= 17378025 LTotXX= 17378025 LenRXX= 35228050 LTotAB= 17850025 MaxLAS= 8380950 LenRXY= 0 NonZer= 52606075 LenScr= 80424960 LnRSAI= 8380950 LnScr1= 13351936 LExtra= 0 Total= 137385896 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 25. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3126773406D-01 E2= -0.9191638470D-01 alpha-beta T2 = 0.2017113361D+00 E2= -0.6065927897D+00 beta-beta T2 = 0.3126773406D-01 E2= -0.9191638470D-01 ANorm= 0.1590123771D+01 E2 = -0.7904255591D+00 EUMP2 = -0.23615743477089D+03 IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.39D-03 Max=3.32D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.17D-03 Max=1.63D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.66D-04 Max=2.31D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.36D-05 Max=2.35D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.15D-06 Max=7.76D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.23D-06 Max=1.08D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.70D-07 Max=2.96D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.79D-08 Max=7.69D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.83D-08 Max=1.67D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.70D-09 Max=2.66D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.44D-10 Max=3.96D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=3.69D-11 Max=4.37D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. 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. 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. Would need an additional 16589830 words for in-memory AO integral storage. DD1Dir will call FoFJK 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0 NumPrc= 1. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 650 IRICut= 812 DoRegI=T DoRafI=T ISym2E=-1. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 650 NMatS0= 0 NMatT0= 325 NMatD0= 650 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BG) (BG) (AG) (AU) (BU) (AU) (BG) (AU) (BG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.21568 -11.21567 -11.21386 -11.21327 -11.21032 Alpha occ. eigenvalues -- -11.21031 -1.08493 -1.03599 -0.96022 -0.87022 Alpha occ. eigenvalues -- -0.79610 -0.78299 -0.65037 -0.60908 -0.59393 Alpha occ. eigenvalues -- -0.57653 -0.55238 -0.52728 -0.52460 -0.49875 Alpha occ. eigenvalues -- -0.47968 -0.46556 -0.45875 -0.45656 -0.43818 Alpha virt. eigenvalues -- 0.22897 0.24337 0.26653 0.27477 0.28030 Alpha virt. eigenvalues -- 0.31418 0.31904 0.32020 0.34073 0.34173 Alpha virt. eigenvalues -- 0.34770 0.34831 0.36309 0.36484 0.39630 Alpha virt. eigenvalues -- 0.40776 0.45363 0.45724 0.48044 0.69376 Alpha virt. eigenvalues -- 0.69399 0.71698 0.75130 0.76441 0.78018 Alpha virt. eigenvalues -- 0.80689 0.84003 0.86931 0.87963 0.96117 Alpha virt. eigenvalues -- 0.96472 0.98673 1.01783 1.05648 1.07719 Alpha virt. eigenvalues -- 1.10809 1.11610 1.15687 1.16711 1.17504 Alpha virt. eigenvalues -- 1.18975 1.19952 1.20755 1.21063 1.21122 Alpha virt. eigenvalues -- 1.21783 1.21873 1.23313 1.24281 1.26754 Alpha virt. eigenvalues -- 1.27038 1.40373 1.55661 1.65908 1.67394 Alpha virt. eigenvalues -- 1.71002 1.72924 1.79330 1.81392 1.92772 Alpha virt. eigenvalues -- 2.04810 2.13227 2.14616 2.17646 2.22641 Alpha virt. eigenvalues -- 2.25541 2.25649 2.27902 2.32737 2.33819 Alpha virt. eigenvalues -- 2.35991 2.39734 2.42969 2.56829 2.56907 Alpha virt. eigenvalues -- 2.59640 2.66972 2.67896 2.68027 2.77297 Alpha virt. eigenvalues -- 2.77775 2.80199 2.91535 2.94987 2.98715 Alpha virt. eigenvalues -- 3.13980 3.18794 4.55499 4.62317 4.71799 Alpha virt. eigenvalues -- 4.79593 4.87758 4.99765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097715 0.340628 -0.057518 0.004104 -0.000086 0.000001 2 C 0.340628 5.059764 0.352223 -0.052180 0.004009 -0.000086 3 C -0.057518 0.352223 5.083423 0.355685 -0.052180 0.004104 4 C 0.004104 -0.052180 0.355685 5.083423 0.352223 -0.057518 5 C -0.000086 0.004009 -0.052180 0.352223 5.059764 0.340628 6 C 0.000001 -0.000086 0.004104 -0.057518 0.340628 5.097715 7 H 0.000000 0.000001 -0.000088 0.004441 -0.036015 0.394281 8 H 0.000000 -0.000001 -0.000069 -0.003792 -0.038734 0.391404 9 H 0.000000 -0.000001 -0.000069 -0.003792 -0.038734 0.391404 10 H 0.000000 -0.000064 -0.003220 -0.043458 0.399405 -0.040031 11 H 0.000000 -0.000064 -0.003220 -0.043458 0.399405 -0.040031 12 H -0.000053 -0.003256 -0.041544 0.396264 -0.041731 -0.002853 13 H -0.000053 -0.003256 -0.041544 0.396264 -0.041731 -0.002853 14 H -0.002853 -0.041731 0.396264 -0.041544 -0.003256 -0.000053 15 H -0.002853 -0.041731 0.396264 -0.041544 -0.003256 -0.000053 16 H -0.040031 0.399405 -0.043458 -0.003220 -0.000064 0.000000 17 H -0.040031 0.399405 -0.043458 -0.003220 -0.000064 0.000000 18 H 0.391404 -0.038734 -0.003792 -0.000069 -0.000001 0.000000 19 H 0.391404 -0.038734 -0.003792 -0.000069 -0.000001 0.000000 20 H 0.394281 -0.036015 0.004441 -0.000088 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000053 2 C 0.000001 -0.000001 -0.000001 -0.000064 -0.000064 -0.003256 3 C -0.000088 -0.000069 -0.000069 -0.003220 -0.003220 -0.041544 4 C 0.004441 -0.003792 -0.003792 -0.043458 -0.043458 0.396264 5 C -0.036015 -0.038734 -0.038734 0.399405 0.399405 -0.041731 6 C 0.394281 0.391404 0.391404 -0.040031 -0.040031 -0.002853 7 H 0.537884 -0.027678 -0.027678 -0.002553 -0.002553 -0.000060 8 H -0.027678 0.548948 -0.029321 0.004238 -0.002934 0.002608 9 H -0.027678 -0.029321 0.548948 -0.002934 0.004238 0.000156 10 H -0.002553 0.004238 -0.002934 0.564537 -0.032166 0.004566 11 H -0.002553 -0.002934 0.004238 -0.032166 0.564537 -0.003014 12 H -0.000060 0.002608 0.000156 0.004566 -0.003014 0.566843 13 H -0.000060 0.000156 0.002608 -0.003014 0.004566 -0.031992 14 H 0.000001 -0.000001 0.000013 0.002392 0.000239 0.004458 15 H 0.000001 0.000013 -0.000001 0.000239 0.002392 -0.002830 16 H 0.000000 -0.000002 0.000000 -0.000003 0.000017 0.002392 17 H 0.000000 0.000000 -0.000002 0.000017 -0.000003 0.000239 18 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000013 19 H 0.000000 0.000000 0.000000 -0.000002 0.000000 -0.000001 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 13 14 15 16 17 18 1 C -0.000053 -0.002853 -0.002853 -0.040031 -0.040031 0.391404 2 C -0.003256 -0.041731 -0.041731 0.399405 0.399405 -0.038734 3 C -0.041544 0.396264 0.396264 -0.043458 -0.043458 -0.003792 4 C 0.396264 -0.041544 -0.041544 -0.003220 -0.003220 -0.000069 5 C -0.041731 -0.003256 -0.003256 -0.000064 -0.000064 -0.000001 6 C -0.002853 -0.000053 -0.000053 0.000000 0.000000 0.000000 7 H -0.000060 0.000001 0.000001 0.000000 0.000000 0.000000 8 H 0.000156 -0.000001 0.000013 -0.000002 0.000000 0.000000 9 H 0.002608 0.000013 -0.000001 0.000000 -0.000002 0.000000 10 H -0.003014 0.002392 0.000239 -0.000003 0.000017 0.000000 11 H 0.004566 0.000239 0.002392 0.000017 -0.000003 -0.000002 12 H -0.031992 0.004458 -0.002830 0.002392 0.000239 0.000013 13 H 0.566843 -0.002830 0.004458 0.000239 0.002392 -0.000001 14 H -0.002830 0.566843 -0.031992 0.004566 -0.003014 0.000156 15 H 0.004458 -0.031992 0.566843 -0.003014 0.004566 0.002608 16 H 0.000239 0.004566 -0.003014 0.564537 -0.032166 -0.002934 17 H 0.002392 -0.003014 0.004566 -0.032166 0.564537 0.004238 18 H -0.000001 0.000156 0.002608 -0.002934 0.004238 0.548948 19 H 0.000013 0.002608 0.000156 0.004238 -0.002934 -0.029321 20 H 0.000001 -0.000060 -0.000060 -0.002553 -0.002553 -0.027678 19 20 1 C 0.391404 0.394281 2 C -0.038734 -0.036015 3 C -0.003792 0.004441 4 C -0.000069 -0.000088 5 C -0.000001 0.000001 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H -0.000002 0.000000 11 H 0.000000 0.000000 12 H -0.000001 0.000001 13 H 0.000013 0.000001 14 H 0.002608 -0.000060 15 H 0.000156 -0.000060 16 H 0.004238 -0.002553 17 H -0.002934 -0.002553 18 H -0.029321 -0.027678 19 H 0.548948 -0.027678 20 H -0.027678 0.537884 Mulliken charges: 1 1 C -0.476058 2 C -0.299582 3 C -0.298450 4 C -0.298450 5 C -0.299582 6 C -0.476058 7 H 0.160077 8 H 0.155164 9 H 0.155164 10 H 0.152050 11 H 0.152050 12 H 0.149792 13 H 0.149792 14 H 0.149792 15 H 0.149792 16 H 0.152050 17 H 0.152050 18 H 0.155164 19 H 0.155164 20 H 0.160077 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005653 2 C 0.004519 3 C 0.001134 4 C 0.001134 5 C 0.004519 6 C -0.005653 APT charges: 1 1 C 0.057687 2 C 0.102183 3 C 0.080170 4 C 0.080170 5 C 0.102183 6 C 0.057687 7 H -0.031923 8 H -0.019202 9 H -0.019202 10 H -0.043778 11 H -0.043778 12 H -0.041080 13 H -0.041080 14 H -0.041080 15 H -0.041080 16 H -0.043778 17 H -0.043778 18 H -0.019202 19 H -0.019202 20 H -0.031923 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012639 2 C 0.014628 3 C -0.001989 4 C -0.001989 5 C 0.014628 6 C -0.012639 Electronic spatial extent (au): = 1133.9126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3983 YY= -43.5980 ZZ= -41.3472 XY= 0.1949 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0495 YY= -1.1502 ZZ= 1.1006 XY= 0.1949 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -438.2858 YYYY= -1100.6451 ZZZZ= -84.3516 XXXY= 259.2639 XXXZ= 0.0000 YYYX= 273.9720 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -250.1635 XXZZ= -87.4054 YYZZ= -188.3142 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 90.7848 N-N= 2.442652977268D+02 E-N=-1.035113025834D+03 KE= 2.351308106722D+02 Symmetry AG KE= 1.132408486369D+02 Symmetry BG KE= 5.883456258208D+00 Symmetry AU KE= 5.687525180688D+00 Symmetry BU KE= 1.103189805964D+02 Exact polarizability: 62.734 -7.038 70.555 0.000 0.000 57.598 Approx polarizability: 53.460 0.779 51.629 0.000 0.000 55.569 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0003 0.0006 0.0008 3.7501 4.1049 12.0500 Low frequencies --- 77.1507 103.1382 134.8028 Diagonal vibrational polarizability: 0.6724374 0.4291084 0.9150560 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 AU AU BU Frequencies -- 77.1507 103.1382 134.8028 Red. masses -- 2.2362 1.6449 2.7826 Frc consts -- 0.0078 0.0103 0.0298 IR Inten -- 0.0058 0.0001 0.0108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.00 0.00 0.04 0.19 0.05 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.10 -0.08 0.05 0.00 3 6 0.00 0.00 -0.11 0.00 0.00 -0.14 -0.14 -0.11 0.00 4 6 0.00 0.00 -0.11 0.00 0.00 -0.14 -0.14 -0.11 0.00 5 6 0.00 0.00 -0.10 0.00 0.00 0.10 -0.08 0.05 0.00 6 6 0.00 0.00 0.19 0.00 0.00 0.04 0.19 0.05 0.00 7 1 0.00 0.00 0.16 0.00 0.00 0.27 0.27 0.25 0.00 8 1 0.09 0.17 0.31 -0.22 -0.03 -0.10 0.27 -0.05 0.00 9 1 -0.09 -0.17 0.31 0.22 0.03 -0.10 0.27 -0.05 0.00 10 1 -0.05 -0.16 -0.20 0.17 0.04 0.22 -0.13 0.13 0.00 11 1 0.05 0.16 -0.20 -0.17 -0.04 0.22 -0.13 0.13 0.00 12 1 0.01 0.01 -0.10 -0.13 0.00 -0.22 -0.12 -0.14 0.00 13 1 -0.01 -0.01 -0.10 0.13 0.00 -0.22 -0.12 -0.14 0.00 14 1 0.01 0.01 -0.10 -0.13 0.00 -0.22 -0.12 -0.14 0.00 15 1 -0.01 -0.01 -0.10 0.13 0.00 -0.22 -0.12 -0.14 0.00 16 1 -0.05 -0.16 -0.20 0.17 0.04 0.22 -0.13 0.13 0.00 17 1 0.05 0.16 -0.20 -0.17 -0.04 0.22 -0.13 0.13 0.00 18 1 -0.09 -0.17 0.31 0.22 0.03 -0.10 0.27 -0.05 0.00 19 1 0.09 0.17 0.31 -0.22 -0.03 -0.10 0.27 -0.05 0.00 20 1 0.00 0.00 0.16 0.00 0.00 0.27 0.27 0.25 0.00 4 5 6 BG BG AU Frequencies -- 155.5636 254.5876 265.9387 Red. masses -- 2.0027 1.0885 1.1359 Frc consts -- 0.0286 0.0416 0.0473 IR Inten -- 0.0000 0.0000 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.10 0.00 0.00 -0.06 0.00 0.00 -0.06 3 6 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.05 4 6 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 -0.10 0.00 0.00 0.06 0.00 0.00 -0.06 6 6 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.06 0.00 0.00 -0.43 0.00 0.00 0.40 8 1 0.07 0.12 0.17 0.34 -0.05 0.16 -0.32 0.05 -0.16 9 1 -0.07 -0.12 0.17 -0.34 0.05 0.16 0.32 -0.05 -0.16 10 1 0.01 -0.09 -0.14 0.03 0.04 0.09 -0.07 -0.04 -0.12 11 1 -0.01 0.09 -0.14 -0.03 -0.04 0.09 0.07 0.04 -0.12 12 1 -0.12 -0.19 -0.32 -0.06 -0.01 -0.04 0.08 0.01 0.10 13 1 0.12 0.19 -0.32 0.06 0.01 -0.04 -0.08 -0.01 0.10 14 1 0.12 0.19 0.32 0.06 0.01 0.04 0.08 0.01 0.10 15 1 -0.12 -0.19 0.32 -0.06 -0.01 0.04 -0.08 -0.01 0.10 16 1 -0.01 0.09 0.14 -0.03 -0.04 -0.09 -0.07 -0.04 -0.12 17 1 0.01 -0.09 0.14 0.03 0.04 -0.09 0.07 0.04 -0.12 18 1 0.07 0.12 -0.17 0.34 -0.05 -0.16 0.32 -0.05 -0.16 19 1 -0.07 -0.12 -0.17 -0.34 0.05 -0.16 -0.32 0.05 -0.16 20 1 0.00 0.00 -0.06 0.00 0.00 0.43 0.00 0.00 0.40 7 8 9 AG AG BU Frequencies -- 304.7984 377.0361 477.4182 Red. masses -- 2.6257 3.4194 2.5752 Frc consts -- 0.1437 0.2864 0.3458 IR Inten -- 0.0000 0.0000 0.0795 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.13 0.00 0.04 -0.17 0.00 0.07 -0.12 0.00 2 6 -0.11 -0.11 0.00 0.19 -0.13 0.00 -0.10 -0.08 0.00 3 6 -0.09 -0.02 0.00 0.16 -0.03 0.00 0.00 0.19 0.00 4 6 0.09 0.02 0.00 -0.16 0.03 0.00 0.00 0.19 0.00 5 6 0.11 0.11 0.00 -0.19 0.13 0.00 -0.10 -0.08 0.00 6 6 -0.15 0.13 0.00 -0.04 0.17 0.00 0.07 -0.12 0.00 7 1 -0.25 -0.13 0.00 0.01 0.27 0.00 0.17 0.13 0.00 8 1 -0.26 0.26 0.00 0.00 0.12 0.00 0.17 -0.24 0.01 9 1 -0.26 0.26 0.00 0.00 0.12 0.00 0.17 -0.24 -0.01 10 1 0.12 0.08 -0.01 -0.23 0.20 0.00 -0.05 -0.11 0.01 11 1 0.12 0.08 0.01 -0.23 0.20 0.00 -0.05 -0.11 -0.01 12 1 0.14 -0.05 0.00 -0.19 0.11 0.01 -0.07 0.29 -0.01 13 1 0.14 -0.05 0.00 -0.19 0.11 -0.01 -0.07 0.29 0.01 14 1 -0.14 0.05 0.00 0.19 -0.11 -0.01 -0.07 0.29 -0.01 15 1 -0.14 0.05 0.00 0.19 -0.11 0.01 -0.07 0.29 0.01 16 1 -0.12 -0.08 0.01 0.23 -0.20 0.00 -0.05 -0.11 0.01 17 1 -0.12 -0.08 -0.01 0.23 -0.20 0.00 -0.05 -0.11 -0.01 18 1 0.26 -0.26 0.00 0.00 -0.12 0.00 0.17 -0.24 -0.01 19 1 0.26 -0.26 0.00 0.00 -0.12 0.00 0.17 -0.24 0.01 20 1 0.25 0.13 0.00 -0.01 -0.27 0.00 0.17 0.13 0.00 10 11 12 AU BG AU Frequencies -- 747.5872 767.0625 834.2835 Red. masses -- 1.0605 1.0928 1.1466 Frc consts -- 0.3492 0.3788 0.4702 IR Inten -- 4.7785 0.0000 1.2844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 2 6 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.05 3 6 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.05 4 6 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.05 5 6 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 7 1 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 0.13 8 1 0.02 0.09 0.05 -0.03 -0.19 -0.09 0.02 0.27 0.11 9 1 -0.02 -0.09 0.05 0.03 0.19 -0.09 -0.02 -0.27 0.11 10 1 0.22 0.09 0.15 -0.28 -0.18 -0.20 0.11 0.23 0.11 11 1 -0.22 -0.09 0.15 0.28 0.18 -0.20 -0.11 -0.23 0.11 12 1 0.27 0.20 0.21 -0.20 -0.01 -0.10 -0.09 -0.23 -0.10 13 1 -0.27 -0.20 0.21 0.20 0.01 -0.10 0.09 0.23 -0.10 14 1 0.27 0.20 0.21 0.20 0.01 0.10 -0.09 -0.23 -0.10 15 1 -0.27 -0.20 0.21 -0.20 -0.01 0.10 0.09 0.23 -0.10 16 1 0.22 0.09 0.15 0.28 0.18 0.20 0.11 0.23 0.11 17 1 -0.22 -0.09 0.15 -0.28 -0.18 0.20 -0.11 -0.23 0.11 18 1 -0.02 -0.09 0.05 -0.03 -0.19 0.09 -0.02 -0.27 0.11 19 1 0.02 0.09 0.05 0.03 0.19 0.09 0.02 0.27 0.11 20 1 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 0.13 13 14 15 BU BG AG Frequencies -- 926.6427 938.2708 938.3658 Red. masses -- 2.1041 1.1637 1.5874 Frc consts -- 1.0645 0.6036 0.8235 IR Inten -- 3.4967 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.11 0.00 0.00 0.00 -0.05 0.07 -0.05 0.00 2 6 -0.10 -0.06 0.00 0.00 0.00 0.00 0.06 0.02 0.00 3 6 0.13 -0.05 0.00 0.00 0.00 0.07 -0.11 -0.05 0.00 4 6 0.13 -0.05 0.00 0.00 0.00 -0.07 0.11 0.05 0.00 5 6 -0.10 -0.06 0.00 0.00 0.00 0.00 -0.06 -0.02 0.00 6 6 -0.07 0.11 0.00 0.00 0.00 0.05 -0.07 0.05 0.00 7 1 0.10 0.55 0.00 0.00 0.00 -0.14 0.11 0.51 0.00 8 1 0.13 -0.08 0.03 -0.02 -0.29 -0.09 0.14 -0.16 0.03 9 1 0.13 -0.08 -0.03 0.02 0.29 -0.09 0.14 -0.16 -0.03 10 1 -0.04 -0.15 0.00 0.15 -0.23 -0.01 0.04 -0.17 0.00 11 1 -0.04 -0.15 0.00 -0.15 0.23 -0.01 0.04 -0.17 0.00 12 1 0.13 -0.06 0.00 0.25 0.01 0.09 0.14 -0.03 -0.01 13 1 0.13 -0.06 0.00 -0.25 -0.01 0.09 0.14 -0.03 0.01 14 1 0.13 -0.06 0.00 -0.25 -0.01 -0.09 -0.14 0.03 0.01 15 1 0.13 -0.06 0.00 0.25 0.01 -0.09 -0.14 0.03 -0.01 16 1 -0.04 -0.15 0.00 -0.15 0.23 0.01 -0.04 0.17 0.00 17 1 -0.04 -0.15 0.00 0.15 -0.23 0.01 -0.04 0.17 0.00 18 1 0.13 -0.08 -0.03 -0.02 -0.29 0.09 -0.14 0.16 0.03 19 1 0.13 -0.08 0.03 0.02 0.29 0.09 -0.14 0.16 -0.03 20 1 0.10 0.55 0.00 0.00 0.00 0.14 -0.11 -0.51 0.00 16 17 18 AU AG BU Frequencies -- 1043.5925 1061.3529 1098.4526 Red. masses -- 1.1041 3.6687 2.1204 Frc consts -- 0.7085 2.4349 1.5074 IR Inten -- 0.4383 0.0000 2.2972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.02 -0.18 0.00 -0.08 -0.12 0.00 2 6 0.00 0.00 0.05 -0.01 0.20 0.00 0.02 0.17 0.00 3 6 0.00 0.00 -0.02 0.04 0.21 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.02 -0.04 -0.21 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.05 0.01 -0.20 0.00 0.02 0.17 0.00 6 6 0.00 0.00 -0.04 0.02 0.18 0.00 -0.08 -0.12 0.00 7 1 0.00 0.00 0.10 -0.01 0.11 0.00 0.06 0.22 0.00 8 1 0.02 0.21 0.06 -0.04 0.27 0.00 0.12 -0.34 0.03 9 1 -0.02 -0.21 0.06 -0.04 0.27 0.00 0.12 -0.34 -0.03 10 1 -0.24 0.14 -0.04 0.01 -0.23 0.00 0.07 0.10 -0.01 11 1 0.24 -0.14 -0.04 0.01 -0.23 0.00 0.07 0.10 0.01 12 1 -0.15 0.31 0.02 -0.04 -0.23 0.00 0.14 -0.19 0.01 13 1 0.15 -0.31 0.02 -0.04 -0.23 0.00 0.14 -0.19 -0.01 14 1 -0.15 0.31 0.02 0.04 0.23 0.00 0.14 -0.19 0.01 15 1 0.15 -0.31 0.02 0.04 0.23 0.00 0.14 -0.19 -0.01 16 1 -0.24 0.14 -0.04 -0.01 0.23 0.00 0.07 0.10 -0.01 17 1 0.24 -0.14 -0.04 -0.01 0.23 0.00 0.07 0.10 0.01 18 1 -0.02 -0.21 0.06 0.04 -0.27 0.00 0.12 -0.34 -0.03 19 1 0.02 0.21 0.06 0.04 -0.27 0.00 0.12 -0.34 0.03 20 1 0.00 0.00 0.10 0.01 -0.11 0.00 0.06 0.22 0.00 19 20 21 BU AG AG Frequencies -- 1118.0061 1119.6729 1199.7769 Red. masses -- 1.9634 2.0130 2.4672 Frc consts -- 1.4459 1.4869 2.0924 IR Inten -- 4.3575 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.00 0.02 0.06 0.00 0.10 0.02 0.00 2 6 -0.13 0.05 0.00 0.07 -0.08 0.00 -0.14 -0.08 0.00 3 6 0.14 -0.04 0.00 -0.06 0.16 0.00 0.15 0.08 0.00 4 6 0.14 -0.04 0.00 0.06 -0.16 0.00 -0.15 -0.08 0.00 5 6 -0.13 0.05 0.00 -0.07 0.08 0.00 0.14 0.08 0.00 6 6 0.04 -0.05 0.00 -0.02 -0.06 0.00 -0.10 -0.02 0.00 7 1 -0.05 -0.28 0.00 -0.01 -0.03 0.00 0.05 0.33 0.00 8 1 -0.09 0.05 -0.03 0.00 -0.10 0.00 0.15 -0.25 0.04 9 1 -0.09 0.05 0.03 0.00 -0.10 0.00 0.15 -0.25 -0.04 10 1 -0.28 0.29 0.00 -0.17 0.21 -0.01 0.22 -0.05 -0.01 11 1 -0.28 0.29 0.00 -0.17 0.21 0.01 0.22 -0.05 0.01 12 1 0.09 0.05 0.01 0.17 -0.33 0.00 -0.13 -0.08 0.01 13 1 0.09 0.05 -0.01 0.17 -0.33 0.00 -0.13 -0.08 -0.01 14 1 0.09 0.05 0.01 -0.17 0.33 0.00 0.13 0.08 -0.01 15 1 0.09 0.05 -0.01 -0.17 0.33 0.00 0.13 0.08 0.01 16 1 -0.28 0.29 0.00 0.17 -0.21 0.01 -0.22 0.05 0.01 17 1 -0.28 0.29 0.00 0.17 -0.21 -0.01 -0.22 0.05 -0.01 18 1 -0.09 0.05 0.03 0.00 0.10 0.00 -0.15 0.25 0.04 19 1 -0.09 0.05 -0.03 0.00 0.10 0.00 -0.15 0.25 -0.04 20 1 -0.05 -0.28 0.00 0.01 0.03 0.00 -0.05 -0.33 0.00 22 23 24 BG AU BU Frequencies -- 1256.4765 1298.2608 1303.1353 Red. masses -- 1.8522 1.4154 1.3134 Frc consts -- 1.7228 1.4056 1.3141 IR Inten -- 0.0000 0.0068 1.6607 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.08 0.05 0.01 0.00 2 6 0.00 0.00 -0.12 0.00 0.00 -0.10 -0.07 0.01 0.00 3 6 0.00 0.00 0.13 0.00 0.00 0.04 -0.02 0.08 0.00 4 6 0.00 0.00 -0.13 0.00 0.00 0.04 -0.02 0.08 0.00 5 6 0.00 0.00 0.12 0.00 0.00 -0.10 -0.07 0.01 0.00 6 6 0.00 0.00 -0.08 0.00 0.00 0.08 0.05 0.01 0.00 7 1 0.00 0.00 0.14 0.00 0.00 -0.15 -0.02 -0.18 0.00 8 1 0.05 0.25 0.06 -0.06 -0.24 -0.06 -0.07 0.07 -0.03 9 1 -0.05 -0.25 0.06 0.06 0.24 -0.06 -0.07 0.07 0.03 10 1 -0.22 -0.14 -0.07 0.05 0.28 0.05 0.07 -0.18 0.01 11 1 0.22 0.14 -0.07 -0.05 -0.28 0.05 0.07 -0.18 -0.01 12 1 0.21 0.17 0.08 -0.21 0.19 -0.02 0.25 -0.34 0.00 13 1 -0.21 -0.17 0.08 0.21 -0.19 -0.02 0.25 -0.34 0.00 14 1 -0.21 -0.17 -0.08 -0.21 0.19 -0.02 0.25 -0.34 0.00 15 1 0.21 0.17 -0.08 0.21 -0.19 -0.02 0.25 -0.34 0.00 16 1 0.22 0.14 0.07 0.05 0.28 0.05 0.07 -0.18 0.01 17 1 -0.22 -0.14 0.07 -0.05 -0.28 0.05 0.07 -0.18 -0.01 18 1 0.05 0.25 -0.06 0.06 0.24 -0.06 -0.07 0.07 0.03 19 1 -0.05 -0.25 -0.06 -0.06 -0.24 -0.06 -0.07 0.07 -0.03 20 1 0.00 0.00 -0.14 0.00 0.00 -0.15 -0.02 -0.18 0.00 25 26 27 BG BG AU Frequencies -- 1350.7932 1368.1342 1376.8799 Red. masses -- 1.1967 1.0525 1.1083 Frc consts -- 1.2865 1.1607 1.2380 IR Inten -- 0.0000 0.0000 0.9471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.03 2 6 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.03 3 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 -0.05 4 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 -0.05 5 6 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.03 6 6 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.03 7 1 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.02 8 1 -0.04 -0.15 -0.03 0.01 -0.01 0.01 -0.01 -0.09 -0.01 9 1 0.04 0.15 -0.03 -0.01 0.01 0.01 0.01 0.09 -0.01 10 1 -0.22 0.38 0.01 -0.14 0.09 -0.01 -0.26 0.30 -0.01 11 1 0.22 -0.38 0.01 0.14 -0.09 -0.01 0.26 -0.30 -0.01 12 1 0.06 0.14 0.03 0.22 -0.42 -0.01 0.23 -0.17 0.01 13 1 -0.06 -0.14 0.03 -0.22 0.42 -0.01 -0.23 0.17 0.01 14 1 -0.06 -0.14 -0.03 -0.22 0.42 0.01 0.23 -0.17 0.01 15 1 0.06 0.14 -0.03 0.22 -0.42 0.01 -0.23 0.17 0.01 16 1 0.22 -0.38 -0.01 0.14 -0.09 0.01 -0.26 0.30 -0.01 17 1 -0.22 0.38 -0.01 -0.14 0.09 0.01 0.26 -0.30 -0.01 18 1 -0.04 -0.15 0.03 0.01 -0.01 -0.01 0.01 0.09 -0.01 19 1 0.04 0.15 0.03 -0.01 0.01 -0.01 -0.01 -0.09 -0.01 20 1 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.02 28 29 30 AG BU AG Frequencies -- 1377.6562 1435.0048 1457.5520 Red. masses -- 1.3724 1.5081 1.7679 Frc consts -- 1.5347 1.8297 2.2129 IR Inten -- 0.0000 1.3065 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.03 0.01 0.00 0.02 -0.01 0.00 2 6 -0.07 0.07 0.00 -0.07 0.11 0.00 -0.05 0.09 0.00 3 6 -0.06 0.04 0.00 0.03 -0.07 0.00 0.09 -0.13 0.00 4 6 0.06 -0.04 0.00 0.03 -0.07 0.00 -0.09 0.13 0.00 5 6 0.07 -0.07 0.00 -0.07 0.11 0.00 0.05 -0.09 0.00 6 6 -0.04 -0.01 0.00 0.03 0.01 0.00 -0.02 0.01 0.00 7 1 0.04 0.20 0.00 -0.05 -0.19 0.00 -0.01 0.03 0.00 8 1 0.05 0.01 0.06 -0.04 -0.09 -0.08 0.05 -0.01 0.03 9 1 0.05 0.01 -0.06 -0.04 -0.09 0.08 0.05 -0.01 -0.03 10 1 -0.20 0.32 0.00 0.22 -0.32 0.00 -0.15 0.21 0.00 11 1 -0.20 0.32 0.00 0.22 -0.32 0.00 -0.15 0.21 0.00 12 1 -0.14 0.22 -0.01 -0.13 0.19 0.01 0.22 -0.34 0.00 13 1 -0.14 0.22 0.01 -0.13 0.19 -0.01 0.22 -0.34 0.00 14 1 0.14 -0.22 0.01 -0.13 0.19 0.01 -0.22 0.34 0.00 15 1 0.14 -0.22 -0.01 -0.13 0.19 -0.01 -0.22 0.34 0.00 16 1 0.20 -0.32 0.00 0.22 -0.32 0.00 0.15 -0.21 0.00 17 1 0.20 -0.32 0.00 0.22 -0.32 0.00 0.15 -0.21 0.00 18 1 -0.05 -0.01 0.06 -0.04 -0.09 0.08 -0.05 0.01 0.03 19 1 -0.05 -0.01 -0.06 -0.04 -0.09 -0.08 -0.05 0.01 -0.03 20 1 -0.04 -0.20 0.00 -0.05 -0.19 0.00 0.01 -0.03 0.00 31 32 33 BU AG AG Frequencies -- 1470.9917 1471.2818 1549.7162 Red. masses -- 1.2844 1.2542 1.0810 Frc consts -- 1.6374 1.5996 1.5296 IR Inten -- 6.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.00 0.00 0.10 0.00 0.00 0.00 0.00 2 6 0.02 -0.03 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 3 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.05 0.03 0.00 4 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.05 -0.03 0.00 5 6 0.02 -0.03 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 6 6 -0.01 0.10 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 7 1 -0.17 -0.34 0.00 0.17 0.35 0.00 0.02 0.04 0.00 8 1 0.11 -0.36 -0.13 -0.10 0.37 0.13 -0.04 0.00 -0.02 9 1 0.11 -0.36 0.13 -0.10 0.37 -0.13 -0.04 0.00 0.02 10 1 -0.07 0.07 -0.01 0.04 -0.03 0.01 -0.07 -0.04 -0.07 11 1 -0.07 0.07 0.01 0.04 -0.03 -0.01 -0.07 -0.04 0.07 12 1 0.03 -0.02 0.01 0.01 -0.05 -0.01 0.31 0.21 0.31 13 1 0.03 -0.02 -0.01 0.01 -0.05 0.01 0.31 0.21 -0.31 14 1 0.03 -0.02 0.01 -0.01 0.05 0.01 -0.31 -0.21 -0.31 15 1 0.03 -0.02 -0.01 -0.01 0.05 -0.01 -0.31 -0.21 0.31 16 1 -0.07 0.07 -0.01 -0.04 0.03 -0.01 0.07 0.04 0.07 17 1 -0.07 0.07 0.01 -0.04 0.03 0.01 0.07 0.04 -0.07 18 1 0.11 -0.36 0.13 0.10 -0.37 0.13 0.04 0.00 -0.02 19 1 0.11 -0.36 -0.13 0.10 -0.37 -0.13 0.04 0.00 0.02 20 1 -0.17 -0.34 0.00 -0.17 -0.35 0.00 -0.02 -0.04 0.00 34 35 36 BU AG BU Frequencies -- 1550.3480 1556.7005 1563.2730 Red. masses -- 1.0745 1.0608 1.0668 Frc consts -- 1.5217 1.5145 1.5360 IR Inten -- 0.4789 0.0000 1.7230 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 2 6 -0.03 -0.03 0.00 -0.03 -0.03 0.00 -0.01 0.01 0.00 3 6 0.03 0.01 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 4 6 0.03 0.01 0.00 0.01 0.01 0.00 0.03 0.02 0.00 5 6 -0.03 -0.03 0.00 0.03 0.03 0.00 -0.01 0.01 0.00 6 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 7 1 0.02 0.06 0.00 -0.06 -0.14 0.00 -0.10 -0.20 0.00 8 1 -0.10 -0.05 -0.08 0.21 0.08 0.17 0.29 0.10 0.22 9 1 -0.10 -0.05 0.08 0.21 0.08 -0.17 0.29 0.10 -0.22 10 1 0.24 0.18 0.25 -0.24 -0.19 -0.25 -0.03 -0.05 -0.04 11 1 0.24 0.18 -0.25 -0.24 -0.19 0.25 -0.03 -0.05 0.04 12 1 -0.18 -0.12 -0.17 -0.03 -0.01 -0.03 -0.18 -0.12 -0.18 13 1 -0.18 -0.12 0.17 -0.03 -0.01 0.03 -0.18 -0.12 0.18 14 1 -0.18 -0.12 -0.17 0.03 0.01 0.03 -0.18 -0.12 -0.18 15 1 -0.18 -0.12 0.17 0.03 0.01 -0.03 -0.18 -0.12 0.18 16 1 0.24 0.18 0.25 0.24 0.19 0.25 -0.03 -0.05 -0.04 17 1 0.24 0.18 -0.25 0.24 0.19 -0.25 -0.03 -0.05 0.04 18 1 -0.10 -0.05 0.08 -0.21 -0.08 0.17 0.29 0.10 -0.22 19 1 -0.10 -0.05 -0.08 -0.21 -0.08 -0.17 0.29 0.10 0.22 20 1 0.02 0.06 0.00 0.06 0.14 0.00 -0.10 -0.20 0.00 37 38 39 AU BG AG Frequencies -- 1564.6166 1564.8242 1571.6814 Red. masses -- 1.0431 1.0425 1.0793 Frc consts -- 1.5044 1.5041 1.5709 IR Inten -- 13.6029 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.04 0.03 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.04 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.04 -0.02 0.00 6 6 0.00 0.00 -0.04 0.00 0.00 -0.04 -0.03 0.00 0.00 7 1 0.00 0.00 0.51 0.00 0.00 0.50 -0.10 -0.19 0.00 8 1 0.27 -0.22 0.04 0.27 -0.22 0.04 0.28 0.10 0.22 9 1 -0.27 0.22 0.04 -0.27 0.22 0.04 0.28 0.10 -0.22 10 1 0.01 0.02 0.00 0.01 0.03 0.00 0.19 0.10 0.18 11 1 -0.01 -0.02 0.00 -0.01 -0.03 0.00 0.19 0.10 -0.18 12 1 -0.01 0.01 0.00 -0.01 0.02 0.00 0.07 0.05 0.06 13 1 0.01 -0.01 0.00 0.01 -0.02 0.00 0.07 0.05 -0.06 14 1 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.07 -0.05 -0.06 15 1 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.07 -0.05 0.06 16 1 0.01 0.02 0.00 -0.01 -0.03 0.00 -0.19 -0.10 -0.18 17 1 -0.01 -0.02 0.00 0.01 0.03 0.00 -0.19 -0.10 0.18 18 1 -0.27 0.22 0.04 0.27 -0.22 -0.04 -0.28 -0.10 0.22 19 1 0.27 -0.22 0.04 -0.27 0.22 -0.04 -0.28 -0.10 -0.22 20 1 0.00 0.00 0.51 0.00 0.00 -0.50 0.10 0.19 0.00 40 41 42 BU AG BU Frequencies -- 1576.2329 3073.8261 3078.3201 Red. masses -- 1.0915 1.0601 1.0598 Frc consts -- 1.5978 5.9012 5.9172 IR Inten -- 7.9524 0.0000 12.0643 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 3 6 0.03 0.02 0.00 0.04 0.03 0.00 0.04 0.02 0.00 4 6 0.03 0.02 0.00 -0.04 -0.03 0.00 0.04 0.02 0.00 5 6 0.04 0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 6 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 0.12 0.00 0.02 0.00 0.00 -0.02 0.01 0.00 8 1 -0.18 -0.07 -0.14 -0.01 -0.01 0.02 0.01 0.00 -0.01 9 1 -0.18 -0.07 0.14 -0.01 -0.01 -0.02 0.01 0.00 0.01 10 1 -0.20 -0.11 -0.19 -0.02 -0.01 0.04 0.10 0.07 -0.17 11 1 -0.20 -0.11 0.19 -0.02 -0.01 -0.04 0.10 0.07 0.17 12 1 -0.19 -0.13 -0.19 0.24 0.16 -0.41 -0.22 -0.15 0.37 13 1 -0.19 -0.13 0.19 0.24 0.16 0.41 -0.22 -0.15 -0.37 14 1 -0.19 -0.13 -0.19 -0.24 -0.16 0.41 -0.22 -0.15 0.37 15 1 -0.19 -0.13 0.19 -0.24 -0.16 -0.41 -0.22 -0.15 -0.37 16 1 -0.20 -0.11 -0.19 0.02 0.01 -0.04 0.10 0.07 -0.17 17 1 -0.20 -0.11 0.19 0.02 0.01 0.04 0.10 0.07 0.17 18 1 -0.18 -0.07 0.14 0.01 0.01 0.02 0.01 0.00 0.01 19 1 -0.18 -0.07 -0.14 0.01 0.01 -0.02 0.01 0.00 -0.01 20 1 0.06 0.12 0.00 -0.02 0.00 0.00 -0.02 0.01 0.00 43 44 45 AG BU BU Frequencies -- 3091.1329 3093.5131 3100.0430 Red. masses -- 1.0610 1.0600 1.0358 Frc consts -- 5.9734 5.9769 5.8649 IR Inten -- 0.0000 77.9311 62.4323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 2 6 0.04 0.03 0.00 0.04 0.03 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 5 6 -0.04 -0.03 0.00 0.04 0.03 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 7 1 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.37 0.13 0.00 8 1 -0.02 -0.01 0.03 0.04 0.03 -0.06 0.19 0.14 -0.33 9 1 -0.02 -0.01 -0.03 0.04 0.03 0.06 0.19 0.14 0.33 10 1 0.24 0.16 -0.40 -0.22 -0.14 0.37 0.03 0.02 -0.05 11 1 0.24 0.16 0.40 -0.22 -0.14 -0.37 0.03 0.02 0.05 12 1 0.02 0.01 -0.04 -0.09 -0.07 0.16 0.02 0.01 -0.04 13 1 0.02 0.01 0.04 -0.09 -0.07 -0.16 0.02 0.01 0.04 14 1 -0.02 -0.01 0.04 -0.09 -0.07 0.16 0.02 0.01 -0.04 15 1 -0.02 -0.01 -0.04 -0.09 -0.07 -0.16 0.02 0.01 0.04 16 1 -0.24 -0.16 0.40 -0.22 -0.14 0.37 0.03 0.02 -0.05 17 1 -0.24 -0.16 -0.40 -0.22 -0.14 -0.37 0.03 0.02 0.05 18 1 0.02 0.01 0.03 0.04 0.03 0.06 0.19 0.14 0.33 19 1 0.02 0.01 -0.03 0.04 0.03 -0.06 0.19 0.14 -0.33 20 1 0.02 -0.01 0.00 -0.02 0.01 0.00 -0.37 0.13 0.00 46 47 48 AG BG AU Frequencies -- 3100.2062 3113.7102 3125.2152 Red. masses -- 1.0356 1.1018 1.1039 Frc consts -- 5.8645 6.2935 6.3523 IR Inten -- 0.0000 0.0000 0.6726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.05 4 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.05 6 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.37 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.20 -0.14 0.34 -0.01 -0.01 0.01 0.02 0.02 -0.04 9 1 -0.20 -0.14 -0.34 0.01 0.01 0.01 -0.02 -0.02 -0.04 10 1 -0.01 0.00 0.02 0.08 0.06 -0.13 -0.17 -0.12 0.28 11 1 -0.01 0.00 -0.02 -0.08 -0.06 -0.13 0.17 0.12 0.28 12 1 -0.01 -0.01 0.02 -0.24 -0.16 0.37 0.18 0.12 -0.28 13 1 -0.01 -0.01 -0.02 0.24 0.16 0.37 -0.18 -0.12 -0.28 14 1 0.01 0.01 -0.02 0.24 0.16 -0.37 0.18 0.12 -0.28 15 1 0.01 0.01 0.02 -0.24 -0.16 -0.37 -0.18 -0.12 -0.28 16 1 0.01 0.00 -0.02 -0.08 -0.06 0.13 -0.17 -0.12 0.28 17 1 0.01 0.00 0.02 0.08 0.06 0.13 0.17 0.12 0.28 18 1 0.20 0.14 0.34 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 19 1 0.20 0.14 -0.34 0.01 0.01 -0.01 0.02 0.02 -0.04 20 1 -0.37 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 BG AU BG Frequencies -- 3140.7368 3149.8182 3188.4576 Red. masses -- 1.1058 1.1060 1.1035 Frc consts -- 6.4266 6.4651 6.6099 IR Inten -- 0.0000 76.7479 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.06 2 6 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 -0.01 3 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.00 5 6 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.01 6 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.06 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.05 0.04 -0.09 -0.05 -0.04 0.09 0.23 0.17 -0.39 9 1 -0.05 -0.04 -0.09 0.05 0.04 0.09 -0.23 -0.17 -0.39 10 1 -0.23 -0.15 0.37 0.17 0.11 -0.27 0.05 0.04 -0.09 11 1 0.23 0.15 0.37 -0.17 -0.11 -0.27 -0.05 -0.04 -0.09 12 1 -0.08 -0.05 0.13 0.17 0.12 -0.28 0.01 0.01 -0.02 13 1 0.08 0.05 0.13 -0.17 -0.12 -0.28 -0.01 -0.01 -0.02 14 1 0.08 0.05 -0.13 0.17 0.12 -0.28 -0.01 -0.01 0.02 15 1 -0.08 -0.05 -0.13 -0.17 -0.12 -0.28 0.01 0.01 0.02 16 1 0.23 0.15 -0.37 0.17 0.11 -0.27 -0.05 -0.04 0.09 17 1 -0.23 -0.15 -0.37 -0.17 -0.11 -0.27 0.05 0.04 0.09 18 1 0.05 0.04 0.09 0.05 0.04 0.09 0.23 0.17 0.39 19 1 -0.05 -0.04 0.09 -0.05 -0.04 0.09 -0.23 -0.17 0.39 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 52 53 54 AU BU AG Frequencies -- 3188.7167 3189.6496 3189.6735 Red. masses -- 1.1034 1.1030 1.1030 Frc consts -- 6.6102 6.6117 6.6115 IR Inten -- 84.9836 62.2742 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.07 0.00 0.00 0.07 0.00 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.06 -0.07 0.00 0.00 -0.07 0.00 0.00 7 1 0.00 0.00 0.01 0.54 -0.21 0.00 0.55 -0.21 0.00 8 1 0.23 0.17 -0.39 0.12 0.10 -0.23 0.12 0.10 -0.23 9 1 -0.23 -0.17 -0.39 0.12 0.10 0.23 0.12 0.10 0.23 10 1 0.06 0.04 -0.09 0.02 0.01 -0.03 0.02 0.01 -0.03 11 1 -0.06 -0.04 -0.09 0.02 0.01 0.03 0.02 0.01 0.03 12 1 0.02 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.02 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.02 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.06 0.04 -0.09 0.02 0.01 -0.03 -0.02 -0.01 0.03 17 1 -0.06 -0.04 -0.09 0.02 0.01 0.03 -0.02 -0.01 -0.03 18 1 -0.23 -0.17 -0.39 0.12 0.10 0.23 -0.12 -0.10 -0.23 19 1 0.23 0.17 -0.39 0.12 0.10 -0.23 -0.12 -0.10 0.23 20 1 0.00 0.00 0.01 0.54 -0.21 0.00 -0.55 0.21 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 1 and mass 1.00783 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: 86.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 123.573598 1583.455153 1640.093791 X -0.500967 0.865466 0.000000 Y 0.865466 0.500967 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.70091 0.05470 0.05281 Rotational constants (GHZ): 14.60459 1.13975 1.10039 Zero-point vibrational energy 510985.3 (Joules/Mol) 122.12843 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.00 148.39 193.95 223.82 366.29 (Kelvin) 382.63 438.54 542.47 686.90 1075.61 1103.63 1200.35 1333.23 1349.96 1350.10 1501.50 1527.05 1580.43 1608.56 1610.96 1726.21 1807.79 1867.91 1874.92 1943.49 1968.44 1981.02 1982.14 2064.65 2097.09 2116.43 2116.84 2229.69 2230.60 2239.74 2249.20 2251.13 2251.43 2261.30 2267.84 4422.54 4429.01 4447.45 4450.87 4460.26 4460.50 4479.93 4496.48 4518.81 4531.88 4587.47 4587.85 4589.19 4589.22 Zero-point correction= 0.194624 (Hartree/Particle) Thermal correction to Energy= 0.202867 Thermal correction to Enthalpy= 0.203811 Thermal correction to Gibbs Free Energy= 0.162864 Sum of electronic and zero-point Energies= -235.962811 Sum of electronic and thermal Energies= -235.954568 Sum of electronic and thermal Enthalpies= -235.953623 Sum of electronic and thermal Free Energies= -235.994570 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.301 28.499 86.180 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.272 Rotational 0.889 2.981 25.887 Vibrational 125.524 22.537 21.021 Vibration 1 0.599 1.964 3.962 Vibration 2 0.605 1.947 3.394 Vibration 3 0.613 1.919 2.876 Vibration 4 0.620 1.896 2.603 Vibration 5 0.665 1.755 1.699 Vibration 6 0.672 1.736 1.622 Vibration 7 0.696 1.665 1.390 Vibration 8 0.748 1.519 1.051 Vibration 9 0.834 1.300 0.717 Q Log10(Q) Ln(Q) Total Bot 0.122384D-74 -74.912276 -172.491891 Total V=0 0.405860D+15 14.608377 33.637030 Vib (Bot) 0.384304D-87 -87.415325 -201.281224 Vib (Bot) 1 0.267053D+01 0.426597 0.982276 Vib (Bot) 2 0.198861D+01 0.298549 0.687434 Vib (Bot) 3 0.151047D+01 0.179112 0.412421 Vib (Bot) 4 0.130132D+01 0.114384 0.263378 Vib (Bot) 5 0.764940D+00 -0.116373 -0.267958 Vib (Bot) 6 0.728210D+00 -0.137744 -0.317166 Vib (Bot) 7 0.622248D+00 -0.206037 -0.474417 Vib (Bot) 8 0.480536D+00 -0.318274 -0.732853 Vib (Bot) 9 0.351089D+00 -0.454582 -1.046714 Vib (V=0) 0.127447D+03 2.105328 4.847697 Vib (V=0) 1 0.321693D+01 0.507442 1.168428 Vib (V=0) 2 0.255050D+01 0.406626 0.936290 Vib (V=0) 3 0.209108D+01 0.320370 0.737678 Vib (V=0) 4 0.189407D+01 0.277396 0.638728 Vib (V=0) 5 0.141386D+01 0.150405 0.346321 Vib (V=0) 6 0.138334D+01 0.140929 0.324501 Vib (V=0) 7 0.129824D+01 0.113356 0.261012 Vib (V=0) 8 0.119348D+01 0.076815 0.176874 Vib (V=0) 9 0.111095D+01 0.045696 0.105218 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.314074D+08 7.497032 17.262555 Rotational 0.101395D+06 5.006016 11.526779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002739 0.000000000 -0.000005212 2 6 0.000013909 0.000000000 0.000013219 3 6 -0.000027130 0.000000000 0.000040461 4 6 0.000027130 0.000000000 -0.000040461 5 6 -0.000013909 0.000000000 -0.000013219 6 6 0.000002739 0.000000000 0.000005212 7 1 -0.000029107 0.000000000 -0.000017075 8 1 0.000011908 -0.000016063 -0.000011283 9 1 0.000011908 0.000016063 -0.000011283 10 1 -0.000012040 0.000012592 0.000012943 11 1 -0.000012040 -0.000012592 0.000012943 12 1 0.000007047 -0.000007263 -0.000008331 13 1 0.000007047 0.000007263 -0.000008331 14 1 -0.000007047 0.000007263 0.000008331 15 1 -0.000007047 -0.000007263 0.000008331 16 1 0.000012040 -0.000012592 -0.000012943 17 1 0.000012040 0.000012592 -0.000012943 18 1 -0.000011908 -0.000016063 0.000011283 19 1 -0.000011908 0.000016063 0.000011283 20 1 0.000029107 0.000000000 0.000017075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040461 RMS 0.000014439 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078864 RMS 0.000014077 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 --- 0.00198 0.00239 0.00267 0.00306 0.00325 Eigenvalues --- 0.03269 0.03570 0.03939 0.04189 0.04193 Eigenvalues --- 0.04251 0.04291 0.04306 0.05004 0.05010 Eigenvalues --- 0.05015 0.05019 0.07122 0.07435 0.07707 Eigenvalues --- 0.07778 0.09765 0.10951 0.12697 0.13163 Eigenvalues --- 0.13169 0.13974 0.14151 0.14234 0.16221 Eigenvalues --- 0.16792 0.16847 0.18930 0.22177 0.24453 Eigenvalues --- 0.30381 0.30830 0.31459 0.32228 0.33662 Eigenvalues --- 0.33885 0.33973 0.34215 0.34303 0.34434 Eigenvalues --- 0.34586 0.34947 0.35091 0.35253 0.35259 Eigenvalues --- 0.35360 0.35415 0.35848 0.35896 Angle between quadratic step and forces= 24.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.10D-12 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88462 -0.00003 0.00000 -0.00009 -0.00009 2.88453 R2 2.06831 -0.00002 0.00000 -0.00006 -0.00006 2.06824 R3 2.06831 -0.00002 0.00000 -0.00006 -0.00006 2.06824 R4 2.06750 -0.00003 0.00000 -0.00009 -0.00009 2.06741 R5 2.88580 -0.00005 0.00000 -0.00015 -0.00015 2.88565 R6 2.07357 -0.00002 0.00000 -0.00006 -0.00006 2.07351 R7 2.07357 -0.00002 0.00000 -0.00006 -0.00006 2.07351 R8 2.88564 -0.00008 0.00000 -0.00025 -0.00025 2.88539 R9 2.07605 -0.00001 0.00000 -0.00003 -0.00003 2.07603 R10 2.07605 -0.00001 0.00000 -0.00003 -0.00003 2.07603 R11 2.88580 -0.00005 0.00000 -0.00015 -0.00015 2.88565 R12 2.07605 -0.00001 0.00000 -0.00003 -0.00003 2.07603 R13 2.07605 -0.00001 0.00000 -0.00003 -0.00003 2.07603 R14 2.88462 -0.00003 0.00000 -0.00009 -0.00009 2.88453 R15 2.07357 -0.00002 0.00000 -0.00006 -0.00006 2.07351 R16 2.07357 -0.00002 0.00000 -0.00006 -0.00006 2.07351 R17 2.06750 -0.00003 0.00000 -0.00009 -0.00009 2.06741 R18 2.06831 -0.00002 0.00000 -0.00006 -0.00006 2.06824 R19 2.06831 -0.00002 0.00000 -0.00006 -0.00006 2.06824 A1 1.93445 0.00000 0.00000 -0.00001 -0.00001 1.93444 A2 1.93445 0.00000 0.00000 -0.00001 -0.00001 1.93444 A3 1.94612 -0.00001 0.00000 -0.00005 -0.00005 1.94607 A4 1.88058 0.00000 0.00000 0.00004 0.00004 1.88062 A5 1.88289 0.00000 0.00000 0.00001 0.00001 1.88290 A6 1.88289 0.00000 0.00000 0.00001 0.00001 1.88290 A7 1.96909 0.00000 0.00000 0.00000 0.00000 1.96910 A8 1.91334 0.00000 0.00000 -0.00005 -0.00005 1.91329 A9 1.91334 0.00000 0.00000 -0.00005 -0.00005 1.91329 A10 1.90470 0.00000 0.00000 0.00002 0.00002 1.90472 A11 1.90470 0.00000 0.00000 0.00002 0.00002 1.90472 A12 1.85515 0.00000 0.00000 0.00006 0.00006 1.85521 A13 1.97771 0.00000 0.00000 0.00003 0.00003 1.97774 A14 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A15 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A16 1.90763 0.00000 0.00000 -0.00002 -0.00002 1.90761 A17 1.90763 0.00000 0.00000 -0.00002 -0.00002 1.90761 A18 1.85436 0.00000 0.00000 0.00001 0.00001 1.85437 A19 1.97771 0.00000 0.00000 0.00003 0.00003 1.97774 A20 1.90763 0.00000 0.00000 -0.00002 -0.00002 1.90761 A21 1.90763 0.00000 0.00000 -0.00002 -0.00002 1.90761 A22 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A23 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A24 1.85436 0.00000 0.00000 0.00001 0.00001 1.85437 A25 1.96909 0.00000 0.00000 0.00000 0.00000 1.96910 A26 1.90470 0.00000 0.00000 0.00002 0.00002 1.90472 A27 1.90470 0.00000 0.00000 0.00002 0.00002 1.90472 A28 1.91334 0.00000 0.00000 -0.00005 -0.00005 1.91329 A29 1.91334 0.00000 0.00000 -0.00005 -0.00005 1.91329 A30 1.85515 0.00000 0.00000 0.00006 0.00006 1.85521 A31 1.94612 -0.00001 0.00000 -0.00005 -0.00005 1.94607 A32 1.93445 0.00000 0.00000 -0.00001 -0.00001 1.93444 A33 1.93445 0.00000 0.00000 -0.00001 -0.00001 1.93444 A34 1.88289 0.00000 0.00000 0.00001 0.00001 1.88290 A35 1.88289 0.00000 0.00000 0.00001 0.00001 1.88290 A36 1.88058 0.00000 0.00000 0.00004 0.00004 1.88062 D1 -1.04365 0.00000 0.00000 -0.00002 -0.00002 -1.04368 D2 1.08286 0.00000 0.00000 -0.00003 -0.00003 1.08283 D3 3.11302 0.00000 0.00000 -0.00002 -0.00002 3.11300 D4 1.04365 0.00000 0.00000 0.00002 0.00002 1.04368 D5 -3.11302 0.00000 0.00000 0.00002 0.00002 -3.11300 D6 -1.08286 0.00000 0.00000 0.00003 0.00003 -1.08283 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.01508 0.00000 0.00000 -0.00001 -0.00001 -1.01509 D9 1.01508 0.00000 0.00000 0.00001 0.00001 1.01509 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01059 0.00000 0.00000 0.00000 0.00000 -1.01059 D12 1.01059 0.00000 0.00000 0.00000 0.00000 1.01059 D13 1.01022 0.00000 0.00000 0.00004 0.00004 1.01026 D14 3.14122 0.00000 0.00000 0.00004 0.00004 3.14126 D15 -1.12079 0.00000 0.00000 0.00005 0.00005 -1.12074 D16 -1.01022 0.00000 0.00000 -0.00004 -0.00004 -1.01026 D17 1.12079 0.00000 0.00000 -0.00005 -0.00005 1.12074 D18 -3.14122 0.00000 0.00000 -0.00004 -0.00004 -3.14126 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.01137 0.00000 0.00000 0.00000 0.00000 -1.01136 D21 1.01137 0.00000 0.00000 0.00000 0.00000 1.01136 D22 1.01137 0.00000 0.00000 0.00000 0.00000 1.01136 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -1.11886 0.00000 0.00000 -0.00001 -0.00001 -1.11887 D25 -1.01137 0.00000 0.00000 0.00000 0.00000 -1.01136 D26 1.11886 0.00000 0.00000 0.00001 0.00001 1.11887 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.01022 0.00000 0.00000 -0.00004 -0.00004 -1.01026 D30 1.01022 0.00000 0.00000 0.00004 0.00004 1.01026 D31 1.01059 0.00000 0.00000 0.00000 0.00000 1.01059 D32 -3.14122 0.00000 0.00000 -0.00004 -0.00004 -3.14126 D33 -1.12079 0.00000 0.00000 0.00005 0.00005 -1.12074 D34 -1.01059 0.00000 0.00000 0.00000 0.00000 -1.01059 D35 1.12079 0.00000 0.00000 -0.00005 -0.00005 1.12074 D36 3.14122 0.00000 0.00000 0.00004 0.00004 3.14126 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.04365 0.00000 0.00000 -0.00002 -0.00002 -1.04368 D39 1.04365 0.00000 0.00000 0.00002 0.00002 1.04368 D40 1.01508 0.00000 0.00000 0.00001 0.00001 1.01509 D41 3.11302 0.00000 0.00000 -0.00002 -0.00002 3.11300 D42 -1.08286 0.00000 0.00000 0.00003 0.00003 -1.08283 D43 -1.01508 0.00000 0.00000 -0.00001 -0.00001 -1.01509 D44 1.08286 0.00000 0.00000 -0.00003 -0.00003 1.08283 D45 -3.11302 0.00000 0.00000 0.00002 0.00002 -3.11300 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000359 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-3.078616D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5265 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5271 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0973 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0973 -DE/DX = 0.0 ! ! R8 R(3,4) 1.527 -DE/DX = -0.0001 ! ! R9 R(3,14) 1.0986 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0986 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5271 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0986 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0986 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5265 -DE/DX = 0.0 ! ! R15 R(5,10) 1.0973 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0973 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0941 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0945 -DE/DX = 0.0 ! ! R19 R(6,9) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.8359 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.8359 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.5046 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.7493 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.8816 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.8816 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8208 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.6261 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.6261 -DE/DX = 0.0 ! ! A10 A(3,2,16) 109.1314 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.1314 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.2925 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3145 -DE/DX = 0.0 ! ! A14 A(2,3,14) 109.2188 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.2188 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.2991 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.2991 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.2471 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.3145 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.2991 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.2991 -DE/DX = 0.0 ! ! A22 A(5,4,12) 109.2188 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.2188 -DE/DX = 0.0 ! ! A24 A(12,4,13) 106.2471 -DE/DX = 0.0 ! ! A25 A(4,5,6) 112.8208 -DE/DX = 0.0 ! ! A26 A(4,5,10) 109.1314 -DE/DX = 0.0 ! ! A27 A(4,5,11) 109.1314 -DE/DX = 0.0 ! ! A28 A(6,5,10) 109.6261 -DE/DX = 0.0 ! ! A29 A(6,5,11) 109.6261 -DE/DX = 0.0 ! ! A30 A(10,5,11) 106.2925 -DE/DX = 0.0 ! ! A31 A(5,6,7) 111.5046 -DE/DX = 0.0 ! ! A32 A(5,6,8) 110.8359 -DE/DX = 0.0 ! ! A33 A(5,6,9) 110.8359 -DE/DX = 0.0 ! ! A34 A(7,6,8) 107.8816 -DE/DX = 0.0 ! ! A35 A(7,6,9) 107.8816 -DE/DX = 0.0 ! ! A36 A(8,6,9) 107.7493 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -59.7969 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) 62.0433 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 178.3628 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 59.7969 -DE/DX = 0.0 ! ! D5 D(19,1,2,16) -178.3628 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) -62.0433 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 180.0 -DE/DX = 0.0 ! ! D8 D(20,1,2,16) -58.1598 -DE/DX = 0.0 ! ! D9 D(20,1,2,17) 58.1598 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -57.9024 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) 57.9024 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 57.8811 -DE/DX = 0.0 ! ! D14 D(16,2,3,14) 179.9787 -DE/DX = 0.0 ! ! D15 D(16,2,3,15) -64.2166 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -57.8811 -DE/DX = 0.0 ! ! D17 D(17,2,3,14) 64.2166 -DE/DX = 0.0 ! ! D18 D(17,2,3,15) -179.9787 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,12) -57.9472 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 57.9472 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) 57.9472 -DE/DX = 0.0 ! ! D23 D(14,3,4,12) 180.0 -DE/DX = 0.0 ! ! D24 D(14,3,4,13) -64.1057 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) -57.9472 -DE/DX = 0.0 ! ! D26 D(15,3,4,12) 64.1057 -DE/DX = 0.0 ! ! D27 D(15,3,4,13) 180.0 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -57.8811 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 57.8811 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 57.9024 -DE/DX = 0.0 ! ! D32 D(12,4,5,10) -179.9787 -DE/DX = 0.0 ! ! D33 D(12,4,5,11) -64.2166 -DE/DX = 0.0 ! ! D34 D(13,4,5,6) -57.9024 -DE/DX = 0.0 ! ! D35 D(13,4,5,10) 64.2166 -DE/DX = 0.0 ! ! D36 D(13,4,5,11) 179.9787 -DE/DX = 0.0 ! ! D37 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D38 D(4,5,6,8) -59.7969 -DE/DX = 0.0 ! ! D39 D(4,5,6,9) 59.7969 -DE/DX = 0.0 ! ! D40 D(10,5,6,7) 58.1598 -DE/DX = 0.0 ! ! D41 D(10,5,6,8) 178.3628 -DE/DX = 0.0 ! ! D42 D(10,5,6,9) -62.0433 -DE/DX = 0.0 ! ! D43 D(11,5,6,7) -58.1598 -DE/DX = 0.0 ! ! D44 D(11,5,6,8) 62.0433 -DE/DX = 0.0 ! ! 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You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 6 minutes 13.6 seconds. File lengths (MBytes): RWF= 1418 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:09:07 2019.