Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6864. 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: EM64W-G09RevD.01 13-Apr-2013 02-Mar-2017 ****************************************** %chk=H:\zz transition states\exercise 1\butadiene_ethene_TS_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.13497 -1.84049 0. H -1.41314 -1.37867 0.94273 H -1.45967 -2.86997 -0.08414 C -0.16273 -1.33164 -0.80673 H 0.29453 -1.94321 -1.58418 C 0.13457 0.07236 -0.81602 H 0.79812 0.4349 -1.6015 C -0.5346 0.94158 -0.01357 H -0.9959 0.64596 0.92229 H -0.43181 2.01279 -0.12023 C -2.58243 0.55369 -0.77745 H -2.92489 1.20539 0.01503 H -2.26113 1.07177 -1.67173 C -2.83146 -0.78401 -0.77231 H -2.74289 -1.37954 -1.67374 H -3.415 -1.25186 0.01175 Add virtual bond connecting atoms C11 and C8 Dist= 4.19D+00. Add virtual bond connecting atoms H12 and H9 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms H16 and H2 Dist= 4.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.086 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0827 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.362 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1426 calculate D2E/DX2 analytically ! ! R5 R(2,16) 2.2114 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4352 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0903 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3591 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0845 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0814 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.2198 calculate D2E/DX2 analytically ! ! R13 R(9,12) 2.2039 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0817 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0823 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3607 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.084 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0836 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.264 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.5578 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 84.2843 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.5521 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 101.7344 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.6416 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 83.731 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.8264 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 121.1453 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 117.2246 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 117.132 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 121.3212 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 120.8196 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 122.9984 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 121.9033 calculate D2E/DX2 analytically ! ! A16 A(6,8,11) 98.0063 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 113.3014 calculate D2E/DX2 analytically ! ! A18 A(9,8,11) 81.7732 calculate D2E/DX2 analytically ! ! A19 A(10,8,11) 103.1108 calculate D2E/DX2 analytically ! ! A20 A(8,9,12) 87.0119 calculate D2E/DX2 analytically ! ! A21 A(8,11,12) 86.2547 calculate D2E/DX2 analytically ! ! A22 A(8,11,13) 85.8038 calculate D2E/DX2 analytically ! ! A23 A(8,11,14) 109.8359 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.2647 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 122.1133 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 121.8738 calculate D2E/DX2 analytically ! ! A27 A(9,12,11) 82.6205 calculate D2E/DX2 analytically ! ! A28 A(1,14,11) 109.95 calculate D2E/DX2 analytically ! ! A29 A(1,14,15) 87.9458 calculate D2E/DX2 analytically ! ! A30 A(1,14,16) 87.2883 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 121.4666 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 121.7196 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.111 calculate D2E/DX2 analytically ! ! A34 A(2,16,14) 80.9022 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,16) -76.929 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 121.2135 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,16) 23.4087 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 162.3407 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -28.2113 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 1.9553 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 171.4033 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,5) -108.3116 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,6) 61.1364 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,11) 69.0831 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -168.0518 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -53.7888 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,11) -178.2965 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -55.4314 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 58.8316 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,11) -53.0295 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 69.8356 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -175.9014 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,14) -52.3369 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) -169.7581 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) 0.5472 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) 0.0557 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,8) 170.361 calculate D2E/DX2 analytically ! ! D24 D(4,6,8,9) 26.0833 calculate D2E/DX2 analytically ! ! D25 D(4,6,8,10) -170.213 calculate D2E/DX2 analytically ! ! D26 D(4,6,8,11) -59.2731 calculate D2E/DX2 analytically ! ! D27 D(7,6,8,9) -163.9669 calculate D2E/DX2 analytically ! ! D28 D(7,6,8,10) -0.2632 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,11) 110.6767 calculate D2E/DX2 analytically ! ! D30 D(6,8,9,12) -116.8757 calculate D2E/DX2 analytically ! ! D31 D(10,8,9,12) 78.1571 calculate D2E/DX2 analytically ! ! D32 D(11,8,9,12) -22.6369 calculate D2E/DX2 analytically ! ! D33 D(6,8,11,12) 174.0713 calculate D2E/DX2 analytically ! ! D34 D(6,8,11,13) -71.2366 calculate D2E/DX2 analytically ! ! D35 D(6,8,11,14) 51.2023 calculate D2E/DX2 analytically ! ! D36 D(9,8,11,12) 51.703 calculate D2E/DX2 analytically ! ! D37 D(9,8,11,13) 166.3951 calculate D2E/DX2 analytically ! ! D38 D(9,8,11,14) -71.166 calculate D2E/DX2 analytically ! ! D39 D(10,8,11,12) -60.4267 calculate D2E/DX2 analytically ! ! D40 D(10,8,11,13) 54.2655 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,14) 176.7043 calculate D2E/DX2 analytically ! ! D42 D(8,9,12,11) 52.0244 calculate D2E/DX2 analytically ! ! D43 D(8,11,12,9) -22.6684 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,9) -106.3564 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,9) 88.4562 calculate D2E/DX2 analytically ! ! D46 D(8,11,14,1) 0.9215 calculate D2E/DX2 analytically ! ! D47 D(8,11,14,15) -99.2989 calculate D2E/DX2 analytically ! ! D48 D(8,11,14,16) 100.4296 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,1) -97.382 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,15) 162.3976 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,16) 2.1261 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,1) 98.5476 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,15) -1.6728 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,16) -161.9443 calculate D2E/DX2 analytically ! ! D55 D(1,14,16,2) 23.5338 calculate D2E/DX2 analytically ! ! D56 D(11,14,16,2) -88.3231 calculate D2E/DX2 analytically ! ! D57 D(15,14,16,2) 110.0645 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134969 -1.840491 0.000000 2 1 0 -1.413142 -1.378672 0.942734 3 1 0 -1.459665 -2.869971 -0.084135 4 6 0 -0.162731 -1.331639 -0.806734 5 1 0 0.294535 -1.943209 -1.584176 6 6 0 0.134575 0.072358 -0.816021 7 1 0 0.798118 0.434902 -1.601502 8 6 0 -0.534596 0.941577 -0.013574 9 1 0 -0.995904 0.645960 0.922289 10 1 0 -0.431814 2.012787 -0.120225 11 6 0 -2.582425 0.553690 -0.777451 12 1 0 -2.924885 1.205385 0.015033 13 1 0 -2.261131 1.071771 -1.671728 14 6 0 -2.831461 -0.784006 -0.772312 15 1 0 -2.742887 -1.379536 -1.673735 16 1 0 -3.415004 -1.251857 0.011745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086004 0.000000 3 H 1.082744 1.811242 0.000000 4 C 1.361983 2.150902 2.137908 0.000000 5 H 2.136269 3.101635 2.487213 1.089737 0.000000 6 C 2.436519 2.755746 3.425574 1.435160 2.162905 7 H 3.388074 3.827775 4.280441 2.162303 2.430907 8 C 2.846144 2.658933 3.922834 2.436164 3.387660 9 H 2.655635 2.067278 3.686426 2.755829 3.827714 10 H 3.918754 3.687124 4.989900 3.424746 4.280262 11 C 2.903732 2.839064 3.669160 3.067612 3.893868 12 H 3.532900 3.134222 4.331885 3.839438 4.778680 13 H 3.541777 3.682278 4.324365 3.305734 3.953378 14 C 2.142595 2.303614 2.589722 2.724556 3.431432 15 H 2.366277 2.934984 2.528811 2.722350 3.090579 16 H 2.354822 2.211396 2.539850 3.354632 4.097025 6 7 8 9 10 6 C 0.000000 7 H 1.090279 0.000000 8 C 1.359137 2.134095 0.000000 9 H 2.151447 3.103640 1.084451 0.000000 10 H 2.137801 2.489304 1.081402 1.809212 0.000000 11 C 2.759576 3.481557 2.219813 2.326946 2.680679 12 H 3.366704 4.131293 2.404973 2.203869 2.624042 13 H 2.733216 3.125626 2.397363 2.917368 2.576640 14 C 3.087497 3.917542 2.971348 2.878497 3.742402 15 H 3.335185 3.979462 3.608358 3.727455 4.388884 16 H 3.877919 4.816443 3.620572 3.206687 4.424335 11 12 13 14 15 11 C 0.000000 12 H 1.081673 0.000000 13 H 1.082298 1.817577 0.000000 14 C 1.360690 2.141569 2.139657 0.000000 15 H 2.136922 3.093037 2.498199 1.084004 0.000000 16 H 2.139163 2.505647 3.092693 1.083583 1.819034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108973 1.453893 0.520875 2 1 0 0.169199 0.992074 1.463609 3 1 0 0.215724 2.483373 0.436740 4 6 0 -1.081212 0.945042 -0.285859 5 1 0 -1.538477 1.556613 -1.063301 6 6 0 -1.378519 -0.458955 -0.295146 7 1 0 -2.042063 -0.821498 -1.080627 8 6 0 -0.709349 -1.328174 0.507301 9 1 0 -0.248041 -1.032558 1.443164 10 1 0 -0.812132 -2.399384 0.400650 11 6 0 1.338480 -0.940289 -0.256576 12 1 0 1.680939 -1.591985 0.535908 13 1 0 1.017186 -1.458370 -1.150853 14 6 0 1.587517 0.397406 -0.251437 15 1 0 1.498944 0.992936 -1.152860 16 1 0 2.171061 0.865257 0.532620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3626911 3.7941445 2.4179832 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.205929949430 2.747459890999 0.984311181629 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.319739938359 1.874747916064 2.765820257789 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.407658572776 4.692894517667 0.825319073438 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.043194496823 1.785870863065 -0.540195140459 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.907300815165 2.941571565057 -2.009347604661 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.605024149931 -0.867298379077 -0.557745027055 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.858939403678 -1.552405957400 -2.042088999640 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -1.340475917385 -2.509885542341 0.958660039101 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.468729558518 -1.951251270894 2.727184807002 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -1.534707835841 -4.534178872895 0.757118857303 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.529360815325 -1.776889331674 -0.484858290109 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.176515157078 -3.008415071068 1.012719434584 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 1.922202137795 -2.755919910339 -2.174796907048 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.999973258822 0.750989272178 -0.475146987512 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.832593816615 1.876378048666 -2.178589587397 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 4.102710627111 1.635098396242 1.006506015060 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7870766381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.110189252791 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.77D-03 Max=3.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.89D-04 Max=5.32D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.15D-05 Max=8.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.49D-05 Max=1.08D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.70D-06 Max=2.10D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.65D-07 Max=4.61D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=9.64D-08 Max=9.04D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.81D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=1.45D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05922 -0.95690 -0.93206 -0.80529 -0.75242 Alpha occ. eigenvalues -- -0.65943 -0.62053 -0.58887 -0.53539 -0.51488 Alpha occ. eigenvalues -- -0.50603 -0.46104 -0.45686 -0.43947 -0.42887 Alpha occ. eigenvalues -- -0.33643 -0.32827 Alpha virt. eigenvalues -- 0.01603 0.03679 0.09405 0.17841 0.19503 Alpha virt. eigenvalues -- 0.20992 0.21441 0.21676 0.21966 0.22243 Alpha virt. eigenvalues -- 0.22870 0.23641 0.23668 0.23904 0.24591 Alpha virt. eigenvalues -- 0.24615 0.24913 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05922 -0.95690 -0.93206 -0.80529 -0.75242 1 1 C 1S 0.35823 -0.06027 0.47495 0.35840 -0.04178 2 1PX -0.05881 0.11626 -0.06592 0.08679 0.16182 3 1PY -0.08848 0.01829 0.01779 0.06967 -0.00514 4 1PZ -0.06161 0.03372 -0.06608 0.12523 0.05218 5 2 H 1S 0.16609 0.00622 0.17057 0.23399 0.03595 6 3 H 1S 0.12467 -0.00184 0.22329 0.21380 0.01029 7 4 C 1S 0.41926 -0.27146 0.31740 -0.28286 -0.17105 8 1PX 0.07660 0.03497 0.12174 0.18606 -0.01166 9 1PY -0.07604 0.07218 0.18005 0.16413 -0.11677 10 1PZ 0.06268 -0.00945 0.07042 0.18228 -0.01664 11 5 H 1S 0.13896 -0.10888 0.14461 -0.19473 -0.10677 12 6 C 1S 0.41481 -0.32345 -0.27624 -0.27221 0.18336 13 1PX 0.09810 -0.00586 -0.03933 0.10211 -0.04673 14 1PY 0.04161 -0.04115 0.22355 -0.23498 -0.10286 15 1PZ 0.06258 -0.02252 -0.06727 0.18144 -0.00250 16 7 H 1S 0.13714 -0.13202 -0.12669 -0.18904 0.12149 17 8 C 1S 0.34507 -0.14920 -0.46193 0.36608 0.02294 18 1PX -0.01932 0.10078 0.04877 0.04721 -0.14790 19 1PY 0.10661 -0.06501 -0.00515 -0.09828 0.05472 20 1PZ -0.05948 0.04721 0.06191 0.11957 -0.06640 21 9 H 1S 0.16092 -0.02617 -0.17205 0.23476 -0.05678 22 10 H 1S 0.11813 -0.04367 -0.21936 0.21653 -0.01486 23 11 C 1S 0.27433 0.49808 -0.15686 -0.13189 -0.40752 24 1PX -0.03036 0.06669 0.03435 -0.05983 0.03166 25 1PY 0.07452 0.14715 0.05619 -0.06175 0.28614 26 1PZ 0.01240 -0.00269 -0.00761 0.05701 -0.00228 27 12 H 1S 0.11276 0.19906 -0.09415 -0.01885 -0.29266 28 13 H 1S 0.11792 0.18550 -0.09625 -0.05981 -0.27404 29 14 C 1S 0.28169 0.51776 0.05635 -0.10814 0.40861 30 1PX -0.05666 0.00922 -0.01802 -0.03195 0.08366 31 1PY -0.05331 -0.14718 0.09962 0.09578 0.27412 32 1PZ 0.01294 -0.00271 0.01168 0.06060 -0.00091 33 15 H 1S 0.12163 0.19986 0.05735 -0.04645 0.27408 34 16 H 1S 0.11650 0.21338 0.05354 -0.00294 0.29136 6 7 8 9 10 O O O O O Eigenvalues -- -0.65943 -0.62053 -0.58887 -0.53539 -0.51488 1 1 C 1S -0.24129 0.06586 -0.01289 -0.00406 0.04344 2 1PX -0.17390 0.04999 0.10117 0.25979 -0.00867 3 1PY -0.07850 0.35235 0.08002 -0.00092 -0.03729 4 1PZ -0.25812 -0.14822 0.14952 0.28842 0.18094 5 2 H 1S -0.24707 -0.14875 0.09848 0.22802 0.14464 6 3 H 1S -0.18675 0.26811 0.05891 0.04489 -0.02199 7 4 C 1S 0.27869 -0.00739 0.03007 -0.02010 -0.00466 8 1PX -0.03490 -0.05848 -0.20462 -0.22055 -0.10512 9 1PY 0.17453 0.32173 0.00819 -0.24286 0.03724 10 1PZ -0.12351 -0.22471 -0.14535 -0.18295 -0.02003 11 5 H 1S 0.25921 0.23478 0.14698 0.05584 0.05835 12 6 C 1S -0.27781 0.00110 0.01957 -0.01415 -0.02682 13 1PX 0.10035 -0.18587 -0.18179 -0.10117 -0.16823 14 1PY 0.13548 -0.27115 0.08155 0.31146 0.01694 15 1PZ 0.11710 -0.23390 -0.13913 -0.17880 -0.10483 16 7 H 1S -0.25222 0.24339 0.13495 0.05925 0.11392 17 8 C 1S 0.24371 0.05704 -0.00408 -0.00445 0.02234 18 1PX 0.12823 -0.09609 0.06186 0.24053 -0.00200 19 1PY -0.15780 -0.33271 -0.12036 -0.09347 -0.15895 20 1PZ 0.24610 -0.16103 0.15089 0.29271 0.13560 21 9 H 1S 0.23966 -0.15495 0.10384 0.23546 0.07017 22 10 H 1S 0.19664 0.25863 0.06554 0.03442 0.11236 23 11 C 1S -0.14388 0.02339 -0.00452 -0.02384 0.01012 24 1PX -0.00463 -0.01070 0.17851 -0.16045 0.01151 25 1PY 0.10359 -0.08402 -0.07998 -0.18257 0.55631 26 1PZ 0.03184 -0.13694 0.43183 -0.21595 -0.05115 27 12 H 1S -0.08349 -0.02137 0.28010 -0.06361 -0.26189 28 13 H 1S -0.11742 0.12078 -0.24309 0.20406 -0.16379 29 14 C 1S 0.14772 0.00562 -0.00331 -0.02373 0.01611 30 1PX 0.04407 0.01552 0.19828 -0.08031 -0.19569 31 1PY 0.08973 0.07293 0.00751 0.22910 -0.52057 32 1PZ -0.05631 -0.13530 0.43300 -0.20922 -0.03487 33 15 H 1S 0.13092 0.10933 -0.24334 0.19960 -0.17426 34 16 H 1S 0.07317 -0.03218 0.28264 -0.06134 -0.24977 11 12 13 14 15 O O O O O Eigenvalues -- -0.50603 -0.46104 -0.45686 -0.43947 -0.42887 1 1 C 1S -0.04384 -0.04501 -0.00345 0.00741 0.00265 2 1PX 0.17479 0.06898 0.32465 0.01220 -0.09523 3 1PY 0.45988 -0.07123 -0.04784 0.33490 0.08265 4 1PZ -0.05049 0.33352 -0.20480 -0.05910 -0.20797 5 2 H 1S -0.14507 0.23057 -0.05274 -0.17692 -0.16875 6 3 H 1S 0.34242 -0.08385 0.05226 0.27616 0.05549 7 4 C 1S -0.05898 0.07728 -0.01566 0.04869 -0.02112 8 1PX -0.17720 -0.26742 0.24889 -0.09261 0.12283 9 1PY 0.05741 0.09254 -0.18389 -0.40440 -0.00347 10 1PZ -0.22105 -0.17079 -0.31403 0.17690 0.12577 11 5 H 1S 0.16231 0.27644 0.00184 -0.23553 -0.13832 12 6 C 1S 0.05347 -0.06949 -0.03053 0.05060 0.01997 13 1PX 0.12007 0.20155 0.36578 0.07170 -0.11674 14 1PY -0.02534 -0.03676 0.06067 0.40696 0.01972 15 1PZ 0.21206 0.24617 -0.24461 0.16558 -0.13174 16 7 H 1S -0.12987 -0.27326 -0.07419 -0.22136 0.15168 17 8 C 1S 0.05662 0.04387 0.00636 0.00651 -0.00284 18 1PX 0.01238 -0.16634 0.26862 -0.10403 0.12275 19 1PY 0.47273 -0.01589 -0.07896 -0.30619 0.05463 20 1PZ 0.12170 -0.27834 -0.26930 -0.05355 0.20966 21 9 H 1S 0.18476 -0.21720 -0.09832 -0.16535 0.17465 22 10 H 1S -0.32816 0.07237 0.06675 0.26853 -0.07238 23 11 C 1S 0.01933 0.00603 -0.01787 0.00811 -0.00336 24 1PX 0.00265 -0.05979 -0.29565 0.15385 -0.16287 25 1PY 0.11203 -0.00355 0.10579 0.04548 0.03608 26 1PZ 0.02655 -0.27479 0.15013 -0.04134 -0.39004 27 12 H 1S -0.02604 -0.18103 -0.04511 -0.00723 -0.29707 28 13 H 1S -0.05582 0.20016 -0.05840 -0.02197 0.28752 29 14 C 1S -0.01333 -0.00139 -0.01853 0.00282 0.00315 30 1PX -0.03198 0.13956 -0.30161 0.13579 0.16641 31 1PY -0.11051 -0.02002 0.00293 -0.10114 -0.03071 32 1PZ -0.04324 0.21815 0.22240 -0.02622 0.39165 33 15 H 1S -0.01548 -0.16929 -0.11704 -0.03468 -0.29068 34 16 H 1S -0.07503 0.18754 -0.00402 0.00642 0.29805 16 17 18 19 20 O O V V V Eigenvalues -- -0.33643 -0.32827 0.01603 0.03679 0.09405 1 1 C 1S 0.00506 0.07317 0.06164 0.02313 -0.04250 2 1PX -0.23067 0.35547 0.43686 0.00115 -0.33265 3 1PY 0.10142 -0.21561 -0.21393 -0.01431 0.15829 4 1PZ 0.19615 -0.19442 -0.29751 0.00344 0.19811 5 2 H 1S 0.06055 0.07145 -0.02441 0.06113 0.01341 6 3 H 1S 0.01307 -0.03317 -0.00848 0.00293 -0.01925 7 4 C 1S -0.00497 -0.00494 0.00718 -0.01587 -0.05297 8 1PX 0.06158 0.37952 -0.29674 0.26550 0.31824 9 1PY 0.00511 -0.11365 0.11058 -0.05123 -0.06757 10 1PZ -0.01189 -0.37101 0.26584 -0.21525 -0.30011 11 5 H 1S -0.01985 0.04012 0.02497 0.01274 0.00241 12 6 C 1S -0.00418 -0.00306 0.00411 0.01663 0.05092 13 1PX 0.39877 0.00879 -0.23820 -0.34831 -0.31465 14 1PY -0.05228 -0.01930 0.00145 0.06102 0.06583 15 1PZ -0.37175 0.02847 0.20117 0.28592 0.29071 16 7 H 1S 0.04096 -0.02440 0.02727 -0.00384 -0.00561 17 8 C 1S 0.06373 0.00064 0.05792 -0.00550 0.03308 18 1PX 0.40891 -0.29203 0.47823 0.15221 0.33941 19 1PY 0.06153 -0.00716 0.02829 -0.00473 0.01388 20 1PZ -0.18922 0.21518 -0.29057 -0.10410 -0.18418 21 9 H 1S 0.07483 0.04750 -0.00329 -0.05941 -0.01350 22 10 H 1S -0.03754 0.01213 -0.00530 0.00194 0.01842 23 11 C 1S -0.06966 -0.01432 -0.03662 0.04103 -0.04019 24 1PX 0.28284 0.47176 0.24673 -0.49438 0.33478 25 1PY 0.03301 -0.05444 -0.00976 0.04752 -0.02520 26 1PZ -0.08141 -0.20196 -0.10056 0.19557 -0.13718 27 12 H 1S -0.03390 0.01418 -0.03236 -0.03923 -0.00134 28 13 H 1S -0.06714 0.02764 -0.02854 -0.03044 0.00032 29 14 C 1S -0.02559 -0.07569 -0.02197 -0.06125 0.05049 30 1PX 0.45918 0.21443 0.05331 0.51466 -0.33713 31 1PY -0.13291 -0.12303 -0.03128 -0.15913 0.10769 32 1PZ -0.20478 -0.07193 -0.02791 -0.21520 0.14687 33 15 H 1S 0.02783 -0.06775 -0.04067 0.02351 0.00277 34 16 H 1S 0.01346 -0.03972 -0.04963 0.03296 0.00484 21 22 23 24 25 V V V V V Eigenvalues -- 0.17841 0.19503 0.20992 0.21441 0.21676 1 1 C 1S -0.01813 -0.11064 -0.02794 0.04347 0.15222 2 1PX 0.13819 0.21092 0.02486 0.01817 -0.21711 3 1PY 0.17571 -0.00603 0.04771 0.01857 -0.39995 4 1PZ 0.00630 0.31653 -0.01123 0.03296 0.01249 5 2 H 1S 0.08244 -0.25205 0.04007 -0.05043 -0.24238 6 3 H 1S -0.24655 0.06867 -0.03249 -0.05044 0.31389 7 4 C 1S -0.19643 0.03765 0.03548 -0.00422 -0.26858 8 1PX 0.15055 0.28104 0.01432 0.02163 -0.14181 9 1PY 0.56210 -0.02898 0.02131 -0.01840 -0.11258 10 1PZ 0.03608 0.29532 0.01174 0.01088 -0.11374 11 5 H 1S -0.08579 0.34315 -0.02212 0.03384 0.12591 12 6 C 1S 0.20108 0.02233 0.03159 0.02478 -0.21928 13 1PX 0.09784 0.25589 0.00247 -0.02064 -0.05935 14 1PY 0.57105 -0.09692 -0.02305 -0.02090 0.17024 15 1PZ -0.02236 0.29428 0.00847 -0.00420 -0.09671 16 7 H 1S 0.08975 0.34541 -0.02154 -0.04404 0.11320 17 8 C 1S 0.01670 -0.10499 -0.02614 -0.04483 0.12932 18 1PX -0.05136 0.18892 -0.00027 -0.00797 -0.02157 19 1PY 0.20684 -0.08554 -0.05023 -0.01764 0.42457 20 1PZ 0.00405 0.30119 -0.01633 -0.02974 0.03583 21 9 H 1S -0.08607 -0.24148 0.04192 0.06315 -0.24022 22 10 H 1S 0.24112 0.05956 -0.03103 0.01117 0.31156 23 11 C 1S 0.00652 0.00768 -0.02391 0.13890 0.02392 24 1PX 0.00226 -0.00650 -0.15423 0.05184 -0.00862 25 1PY 0.00840 -0.00533 0.04963 0.60717 0.01041 26 1PZ 0.00156 -0.00483 -0.38918 0.01575 -0.05090 27 12 H 1S 0.00311 0.00253 0.40232 0.21355 0.04295 28 13 H 1S 0.00056 -0.01482 -0.36011 0.20418 -0.06280 29 14 C 1S -0.00502 0.00682 -0.02614 -0.12387 0.01325 30 1PX 0.00203 -0.00662 -0.17527 0.17957 0.00465 31 1PY 0.00926 0.00538 0.00948 0.59367 0.04320 32 1PZ 0.00004 -0.00569 -0.40716 -0.01602 -0.05725 33 15 H 1S -0.00040 -0.01277 -0.37088 -0.21958 -0.08454 34 16 H 1S -0.00651 0.00384 0.42200 -0.22731 0.02665 26 27 28 29 30 V V V V V Eigenvalues -- 0.21966 0.22243 0.22870 0.23641 0.23668 1 1 C 1S 0.19052 -0.16295 0.42818 0.15671 0.09879 2 1PX -0.24796 0.00906 0.07581 0.09245 0.03966 3 1PY 0.00327 0.13879 0.12621 0.30632 0.17085 4 1PZ -0.34909 -0.12565 0.13608 -0.03739 -0.00391 5 2 H 1S 0.22517 0.29996 -0.33117 0.00681 -0.00647 6 3 H 1S -0.11462 -0.01822 -0.40177 -0.38383 -0.19740 7 4 C 1S -0.32067 0.34457 0.00284 0.05188 0.08307 8 1PX -0.24783 -0.12137 -0.08835 0.03345 -0.02034 9 1PY -0.03171 -0.01761 -0.04130 -0.26497 -0.11894 10 1PZ -0.18100 -0.15806 -0.10444 0.12986 -0.00156 11 5 H 1S 0.04664 -0.40602 -0.07282 0.18255 -0.00560 12 6 C 1S 0.33347 -0.36524 -0.04050 -0.09580 -0.10781 13 1PX 0.22951 0.10837 -0.06380 -0.12223 -0.01142 14 1PY -0.14245 -0.05527 0.03770 -0.19880 -0.10411 15 1PZ 0.20484 0.16424 -0.09046 -0.11484 0.01919 16 7 H 1S -0.03245 0.42944 -0.04492 -0.12712 0.04593 17 8 C 1S -0.20374 0.14652 0.39840 -0.17216 -0.14314 18 1PX 0.23038 0.04189 0.03318 0.01593 0.00815 19 1PY -0.14581 0.15029 -0.09623 0.33141 0.18440 20 1PZ 0.34932 0.10752 0.13074 0.00629 -0.02531 21 9 H 1S -0.20772 -0.28082 -0.32920 0.02984 0.06023 22 10 H 1S 0.08423 0.04635 -0.33966 0.40159 0.23492 23 11 C 1S 0.00280 0.07372 0.07650 0.20289 -0.44186 24 1PX -0.01394 0.03300 -0.00798 0.05057 -0.10860 25 1PY 0.01508 0.07491 -0.07834 0.01540 -0.11071 26 1PZ -0.00166 0.01620 -0.01341 0.05086 -0.06870 27 12 H 1S 0.00958 -0.02451 -0.06251 -0.18527 0.32164 28 13 H 1S 0.00251 -0.00068 -0.09379 -0.09092 0.18493 29 14 C 1S -0.00308 -0.07678 0.10260 -0.23095 0.46251 30 1PX 0.01828 -0.00636 0.02501 -0.05071 0.07205 31 1PY 0.00868 0.08045 0.04281 0.01335 -0.12933 32 1PZ 0.00103 -0.01499 -0.02084 -0.04244 0.05653 33 15 H 1S -0.00353 0.00323 -0.09914 0.12328 -0.21286 34 16 H 1S -0.00768 0.02801 -0.06493 0.20724 -0.33746 31 32 33 34 V V V V Eigenvalues -- 0.23904 0.24591 0.24615 0.24913 1 1 C 1S 0.08875 0.06857 0.09282 0.30327 2 1PX -0.11454 0.02721 0.02090 0.00541 3 1PY 0.13716 -0.01274 -0.03166 -0.10585 4 1PZ -0.22765 0.03626 0.04807 0.15580 5 2 H 1S 0.16872 -0.08434 -0.11893 -0.37151 6 3 H 1S -0.16442 -0.04460 -0.03846 -0.09307 7 4 C 1S -0.31501 0.01577 0.00362 0.04172 8 1PX 0.00823 -0.02708 -0.04097 -0.17483 9 1PY -0.23172 0.00491 0.02525 0.08960 10 1PZ 0.11633 -0.02195 -0.04367 -0.25496 11 5 H 1S 0.38357 -0.03706 -0.05151 -0.26184 12 6 C 1S -0.29498 -0.00572 0.00802 -0.03915 13 1PX 0.10847 -0.02048 -0.00649 0.20353 14 1PY 0.24794 -0.00692 0.00539 0.00402 15 1PZ 0.11953 -0.01298 0.00628 0.26412 16 7 H 1S 0.38414 -0.01469 -0.00662 0.26719 17 8 C 1S 0.11922 0.05011 0.04159 -0.33585 18 1PX -0.17301 0.02263 0.02834 -0.06197 19 1PY -0.12893 0.01408 -0.00627 -0.09534 20 1PZ -0.24610 0.02837 0.02643 -0.16982 21 9 H 1S 0.18148 -0.07103 -0.05654 0.40896 22 10 H 1S -0.23220 -0.01847 -0.03610 0.11013 23 11 C 1S -0.03533 -0.15519 -0.36404 0.10026 24 1PX 0.00445 -0.11595 0.11853 -0.00935 25 1PY 0.02891 0.22330 0.18770 -0.03245 26 1PZ -0.00185 -0.32982 0.32090 -0.00010 27 12 H 1S 0.03652 0.44356 0.09102 -0.09208 28 13 H 1S 0.03218 -0.08251 0.57354 -0.08632 29 14 C 1S -0.03810 -0.30703 -0.18905 -0.05417 30 1PX -0.00637 0.07074 -0.17146 0.00886 31 1PY -0.02412 -0.17917 -0.19331 0.00101 32 1PZ 0.00391 0.36853 -0.24990 -0.00367 33 15 H 1S 0.03496 0.55127 0.01279 0.03987 34 16 H 1S 0.03386 -0.00123 0.41231 0.04618 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12355 2 1PX 0.04055 0.99014 3 1PY 0.02196 0.01388 1.09215 4 1PZ 0.03637 0.01919 -0.05202 1.06665 5 2 H 1S 0.55269 0.21616 -0.37849 0.68185 0.84816 6 3 H 1S 0.55252 0.23193 0.77773 -0.08749 -0.00654 7 4 C 1S 0.30782 -0.37681 -0.18776 -0.27965 0.00238 8 1PX 0.40106 0.14222 -0.38372 -0.59487 -0.02815 9 1PY 0.16372 -0.33995 0.08070 -0.06358 -0.00080 10 1PZ 0.26429 -0.67888 0.00416 0.10378 -0.00213 11 5 H 1S -0.01162 0.01634 0.00214 0.01961 0.08224 12 6 C 1S -0.00303 0.00478 0.01433 -0.00837 -0.01801 13 1PX 0.00328 0.00852 -0.01481 0.00869 0.02171 14 1PY -0.00909 0.02784 0.01595 -0.00254 -0.02682 15 1PZ -0.01439 0.01376 -0.00148 -0.00765 -0.02254 16 7 H 1S 0.03875 -0.05725 -0.01487 -0.02005 0.00784 17 8 C 1S -0.02923 -0.02426 0.02919 0.01024 0.00399 18 1PX -0.03918 -0.20346 0.10757 0.13091 0.00399 19 1PY -0.01746 -0.01442 0.01153 0.01131 0.01561 20 1PZ 0.01343 0.11597 -0.06185 -0.11736 0.00262 21 9 H 1S 0.00370 -0.00393 -0.01504 0.00301 0.04804 22 10 H 1S 0.01174 0.00921 -0.01003 -0.00090 -0.00072 23 11 C 1S -0.00408 0.00712 0.00309 -0.01108 -0.00506 24 1PX 0.03635 0.00790 -0.00913 0.02059 0.05256 25 1PY -0.00531 -0.01753 0.01324 0.00794 -0.00419 26 1PZ -0.01587 -0.00451 0.00484 -0.01021 -0.01792 27 12 H 1S 0.00526 0.02127 -0.01390 -0.01561 0.00553 28 13 H 1S 0.00552 0.02097 -0.01354 -0.01334 0.00205 29 14 C 1S 0.00256 0.06979 -0.04953 -0.05271 0.00573 30 1PX -0.09817 -0.25481 0.15360 0.15686 -0.02689 31 1PY 0.02941 0.10767 -0.05077 -0.06881 0.00330 32 1PZ 0.03278 0.11958 -0.06321 -0.07627 0.01611 33 15 H 1S 0.00777 0.01688 -0.00663 -0.01396 -0.00129 34 16 H 1S -0.00017 0.02960 -0.00642 -0.01654 0.00981 6 7 8 9 10 6 3 H 1S 0.86315 7 4 C 1S -0.01355 1.10217 8 1PX -0.01654 -0.04659 0.99843 9 1PY 0.00232 0.03599 -0.02579 1.00112 10 1PZ -0.00191 -0.03655 0.00204 -0.02577 1.04955 11 5 H 1S -0.02062 0.56741 -0.33049 0.44868 -0.57740 12 6 C 1S 0.05053 0.27454 -0.11305 -0.46840 0.02713 13 1PX 0.01252 0.08548 0.25881 -0.17498 -0.17066 14 1PY 0.07062 0.47393 -0.21196 -0.61822 0.05545 15 1PZ 0.00980 0.03452 -0.17955 0.00688 0.24023 16 7 H 1S -0.01292 -0.02060 0.01160 0.02027 -0.00935 17 8 C 1S 0.01200 -0.00310 0.00697 0.00753 -0.01461 18 1PX 0.01396 -0.00118 0.00469 -0.02226 0.01395 19 1PY 0.00577 -0.01515 0.02045 0.01983 -0.00444 20 1PZ -0.00142 -0.00880 0.01073 -0.00189 -0.00962 21 9 H 1S -0.00017 -0.01844 0.03046 0.01629 -0.02213 22 10 H 1S 0.00365 0.05065 -0.01916 -0.06959 0.01034 23 11 C 1S 0.00850 -0.00490 -0.02410 0.00857 0.01795 24 1PX 0.00864 0.01191 0.19053 -0.05688 -0.14916 25 1PY 0.01058 -0.00232 -0.01732 0.00292 0.01240 26 1PZ -0.00244 -0.00461 -0.07497 0.02358 0.05749 27 12 H 1S -0.00120 0.00166 0.00345 -0.00264 -0.00276 28 13 H 1S -0.00169 0.00159 0.00079 0.00091 0.00095 29 14 C 1S -0.00429 -0.00179 -0.02331 0.00880 0.02699 30 1PX -0.00312 0.00110 -0.01414 0.00454 0.01325 31 1PY 0.00167 -0.00066 -0.02167 0.00963 0.02063 32 1PZ 0.00205 0.00665 -0.00002 0.00771 0.00465 33 15 H 1S 0.00698 0.00135 -0.02606 0.00958 0.01910 34 16 H 1S 0.00746 0.00712 -0.03170 0.01349 0.03205 11 12 13 14 15 11 5 H 1S 0.86242 12 6 C 1S -0.02040 1.10160 13 1PX 0.00290 -0.05550 1.01344 14 1PY -0.02265 -0.01334 0.01750 0.97962 15 1PZ -0.00999 -0.03855 0.01734 0.02200 1.04359 16 7 H 1S -0.01377 0.56689 -0.48255 -0.26793 -0.58303 17 8 C 1S 0.03925 0.31018 0.28935 -0.31670 0.27128 18 1PX -0.04542 -0.26306 0.41547 0.19973 -0.61898 19 1PY 0.03697 0.32863 0.24670 -0.18431 0.26931 20 1PZ -0.01982 -0.27893 -0.52067 0.29965 0.10997 21 9 H 1S 0.00779 0.00227 -0.02374 0.01225 -0.00344 22 10 H 1S -0.01293 -0.01371 -0.01384 0.00418 -0.00373 23 11 C 1S 0.00266 -0.00197 -0.02289 0.00133 0.02467 24 1PX -0.00209 0.00079 -0.00367 0.00245 0.00268 25 1PY 0.00085 0.00071 0.02633 -0.00041 -0.02230 26 1PZ 0.00082 0.00614 -0.00179 -0.00705 0.00333 27 12 H 1S 0.00131 0.00562 -0.02966 0.00067 0.02638 28 13 H 1S 0.00243 0.00151 -0.02312 0.00104 0.01593 29 14 C 1S 0.00176 -0.00506 -0.02675 0.00154 0.01861 30 1PX -0.01714 0.01197 0.16746 -0.02096 -0.12482 31 1PY 0.00262 -0.00244 -0.05364 0.00442 0.04021 32 1PZ 0.00505 -0.00495 -0.06979 0.00690 0.05046 33 15 H 1S 0.00722 0.00150 0.00058 -0.00127 0.00056 34 16 H 1S 0.00036 0.00179 0.00465 0.00086 -0.00310 16 17 18 19 20 16 7 H 1S 0.86330 17 8 C 1S -0.01164 1.12345 18 1PX 0.01411 0.02804 1.00547 19 1PY -0.00884 -0.03720 0.02725 1.08578 20 1PZ 0.01974 0.03617 0.03491 0.04087 1.07075 21 9 H 1S 0.08298 0.55350 0.36250 0.24926 0.67874 22 10 H 1S -0.02062 0.55377 -0.09275 -0.80340 -0.10349 23 11 C 1S 0.00127 -0.00269 0.06686 0.01605 -0.04447 24 1PX -0.01693 -0.08705 -0.30642 -0.04119 0.16426 25 1PY 0.00391 0.00981 0.00353 0.00964 0.00372 26 1PZ 0.00469 0.02588 0.12549 0.01106 -0.07560 27 12 H 1S 0.00036 -0.00049 0.02708 -0.00506 -0.01599 28 13 H 1S 0.00694 0.00804 0.01903 -0.00079 -0.01468 29 14 C 1S 0.00290 -0.00419 0.00645 -0.00519 -0.01175 30 1PX -0.00196 0.03326 0.02316 0.00903 0.01379 31 1PY -0.00001 -0.00798 0.01446 0.00160 -0.01485 32 1PZ 0.00101 -0.01452 -0.00731 -0.00350 -0.00932 33 15 H 1S 0.00234 0.00516 0.02614 0.00418 -0.01497 34 16 H 1S 0.00169 0.00552 0.02831 0.00476 -0.01685 21 22 23 24 25 21 9 H 1S 0.84758 22 10 H 1S -0.00554 0.86206 23 11 C 1S 0.00599 -0.00381 1.11844 24 1PX -0.02807 -0.00079 -0.00329 1.02549 25 1PY 0.00611 -0.00042 -0.06218 -0.00384 1.02846 26 1PZ 0.01800 0.00150 -0.00545 0.03829 -0.00131 27 12 H 1S 0.01351 0.00757 0.55605 0.24952 -0.46699 28 13 H 1S -0.00251 0.00791 0.55603 -0.25877 -0.36556 29 14 C 1S -0.00507 0.00740 0.31327 0.02496 0.50480 30 1PX 0.04437 -0.00028 -0.14770 0.71499 -0.21017 31 1PY -0.01466 -0.01018 -0.48375 -0.30117 -0.58353 32 1PZ -0.01619 -0.00067 0.02125 -0.26048 0.02985 33 15 H 1S 0.00239 -0.00167 -0.00570 0.01284 -0.01506 34 16 H 1S 0.00506 -0.00152 -0.00740 0.01330 -0.01856 26 27 28 29 30 26 1PZ 1.11796 27 12 H 1S 0.61575 0.86173 28 13 H 1S -0.67727 -0.01014 0.85442 29 14 C 1S 0.02930 -0.00768 -0.00599 1.11773 30 1PX -0.25208 0.01476 0.01442 0.01776 1.02462 31 1PY 0.06382 0.01415 0.01069 0.05928 0.00678 32 1PZ 0.21207 -0.01675 0.00517 -0.00427 0.03765 33 15 H 1S 0.00391 0.08261 -0.02583 0.55443 -0.09407 34 16 H 1S -0.01856 -0.02601 0.08244 0.55448 0.41872 31 32 33 34 31 1PY 1.02449 32 1PZ -0.01453 1.11609 33 15 H 1S 0.43332 -0.68125 0.85495 34 16 H 1S 0.33487 0.61039 -0.01094 0.86147 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12355 2 1PX 0.00000 0.99014 3 1PY 0.00000 0.00000 1.09215 4 1PZ 0.00000 0.00000 0.00000 1.06665 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84816 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86315 7 4 C 1S 0.00000 1.10217 8 1PX 0.00000 0.00000 0.99843 9 1PY 0.00000 0.00000 0.00000 1.00112 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.04955 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86242 12 6 C 1S 0.00000 1.10160 13 1PX 0.00000 0.00000 1.01344 14 1PY 0.00000 0.00000 0.00000 0.97962 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.04359 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86330 17 8 C 1S 0.00000 1.12345 18 1PX 0.00000 0.00000 1.00547 19 1PY 0.00000 0.00000 0.00000 1.08578 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07075 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84758 22 10 H 1S 0.00000 0.86206 23 11 C 1S 0.00000 0.00000 1.11844 24 1PX 0.00000 0.00000 0.00000 1.02549 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02846 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11796 27 12 H 1S 0.00000 0.86173 28 13 H 1S 0.00000 0.00000 0.85442 29 14 C 1S 0.00000 0.00000 0.00000 1.11773 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02462 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02449 32 1PZ 0.00000 1.11609 33 15 H 1S 0.00000 0.00000 0.85495 34 16 H 1S 0.00000 0.00000 0.00000 0.86147 Gross orbital populations: 1 1 1 C 1S 1.12355 2 1PX 0.99014 3 1PY 1.09215 4 1PZ 1.06665 5 2 H 1S 0.84816 6 3 H 1S 0.86315 7 4 C 1S 1.10217 8 1PX 0.99843 9 1PY 1.00112 10 1PZ 1.04955 11 5 H 1S 0.86242 12 6 C 1S 1.10160 13 1PX 1.01344 14 1PY 0.97962 15 1PZ 1.04359 16 7 H 1S 0.86330 17 8 C 1S 1.12345 18 1PX 1.00547 19 1PY 1.08578 20 1PZ 1.07075 21 9 H 1S 0.84758 22 10 H 1S 0.86206 23 11 C 1S 1.11844 24 1PX 1.02549 25 1PY 1.02846 26 1PZ 1.11796 27 12 H 1S 0.86173 28 13 H 1S 0.85442 29 14 C 1S 1.11773 30 1PX 1.02462 31 1PY 1.02449 32 1PZ 1.11609 33 15 H 1S 0.85495 34 16 H 1S 0.86147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.272492 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848158 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.863153 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151278 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862423 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138247 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863301 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.285455 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847579 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862063 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.290345 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861732 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854417 0.000000 0.000000 0.000000 14 C 0.000000 4.282931 0.000000 0.000000 15 H 0.000000 0.000000 0.854953 0.000000 16 H 0.000000 0.000000 0.000000 0.861473 Mulliken charges: 1 1 C -0.272492 2 H 0.151842 3 H 0.136847 4 C -0.151278 5 H 0.137577 6 C -0.138247 7 H 0.136699 8 C -0.285455 9 H 0.152421 10 H 0.137937 11 C -0.290345 12 H 0.138268 13 H 0.145583 14 C -0.282931 15 H 0.145047 16 H 0.138527 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016197 4 C -0.013701 6 C -0.001549 8 C 0.004904 11 C -0.006495 14 C 0.000644 APT charges: 1 1 C -0.272492 2 H 0.151842 3 H 0.136847 4 C -0.151278 5 H 0.137577 6 C -0.138247 7 H 0.136699 8 C -0.285455 9 H 0.152421 10 H 0.137937 11 C -0.290345 12 H 0.138268 13 H 0.145583 14 C -0.282931 15 H 0.145047 16 H 0.138527 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.016197 4 C -0.013701 6 C -0.001549 8 C 0.004904 11 C -0.006495 14 C 0.000644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3697 Y= -0.0200 Z= 0.1397 Tot= 0.3957 N-N= 1.437870766381D+02 E-N=-2.455625466522D+02 KE=-2.102733660895D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059218 -1.074879 2 O -0.956904 -0.974002 3 O -0.932061 -0.943369 4 O -0.805287 -0.816868 5 O -0.752420 -0.778331 6 O -0.659425 -0.681236 7 O -0.620526 -0.612670 8 O -0.588866 -0.586393 9 O -0.535388 -0.501601 10 O -0.514880 -0.491881 11 O -0.506030 -0.503737 12 O -0.461042 -0.479834 13 O -0.456858 -0.449302 14 O -0.439472 -0.447269 15 O -0.428872 -0.459118 16 O -0.336426 -0.359152 17 O -0.328270 -0.354028 18 V 0.016026 -0.262437 19 V 0.036792 -0.252419 20 V 0.094052 -0.219241 21 V 0.178407 -0.174488 22 V 0.195028 -0.198849 23 V 0.209916 -0.237589 24 V 0.214412 -0.158188 25 V 0.216760 -0.199595 26 V 0.219656 -0.167392 27 V 0.222431 -0.243507 28 V 0.228700 -0.244641 29 V 0.236410 -0.205320 30 V 0.236679 -0.227812 31 V 0.239044 -0.204082 32 V 0.245910 -0.211091 33 V 0.246154 -0.216974 34 V 0.249128 -0.209178 Total kinetic energy from orbitals=-2.102733660895D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 42.916 2.424 57.234 11.511 -2.496 25.721 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 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 0.015835866 -0.009883458 0.007160423 2 1 -0.000005948 0.000004272 0.000011486 3 1 0.000000079 0.000010689 0.000009316 4 6 -0.000012391 0.000029151 0.000019801 5 1 -0.000010392 -0.000005473 -0.000014512 6 6 0.000019842 -0.000027323 0.000012115 7 1 0.000007111 0.000009326 -0.000002032 8 6 0.014874329 0.002827650 0.005547250 9 1 0.000002265 -0.000001426 0.000003836 10 1 -0.000000240 -0.000000761 0.000001263 11 6 -0.014890549 -0.002820961 -0.005559439 12 1 -0.000006965 0.000006991 -0.000002534 13 1 0.000000617 0.000000272 -0.000000517 14 6 -0.015821804 0.009861240 -0.007194315 15 1 0.000006170 -0.000014302 0.000004699 16 1 0.000002012 0.000004113 0.000003158 ------------------------------------------------------------------- Cartesian Forces: Max 0.015835866 RMS 0.005243392 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014612149 RMS 0.002123669 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02699 0.00169 0.00619 0.00706 0.00969 Eigenvalues --- 0.01158 0.01255 0.01675 0.01755 0.01949 Eigenvalues --- 0.02025 0.02375 0.02437 0.02531 0.02826 Eigenvalues --- 0.03076 0.03684 0.03775 0.04061 0.04126 Eigenvalues --- 0.04396 0.04921 0.05554 0.05634 0.08215 Eigenvalues --- 0.10719 0.10946 0.12276 0.22335 0.22452 Eigenvalues --- 0.24395 0.24745 0.26429 0.26931 0.26979 Eigenvalues --- 0.27270 0.27405 0.27734 0.39621 0.59499 Eigenvalues --- 0.59941 0.68275 Eigenvectors required to have negative eigenvalues: R4 R12 D5 D54 D50 1 0.53065 0.50629 0.18564 -0.18391 0.18278 D24 D4 D27 D57 D2 1 -0.17507 0.15362 -0.14408 -0.14324 -0.13441 RFO step: Lambda0=9.624642477D-03 Lambda=-2.99560716D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.02279261 RMS(Int)= 0.00118108 Iteration 2 RMS(Cart)= 0.00086550 RMS(Int)= 0.00071527 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00071527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05225 0.00008 0.00000 0.00031 0.00059 2.05284 R2 2.04609 -0.00001 0.00000 0.00079 0.00079 2.04688 R3 2.57377 0.00051 0.00000 0.02606 0.02621 2.59998 R4 4.04892 0.01461 0.00000 -0.11613 -0.11634 3.93257 R5 4.17893 0.00459 0.00000 0.08521 0.08519 4.26412 R6 2.05930 0.00001 0.00000 -0.00083 -0.00083 2.05847 R7 2.71206 0.00117 0.00000 -0.03463 -0.03433 2.67773 R8 2.06033 0.00001 0.00000 -0.00078 -0.00078 2.05955 R9 2.56840 0.00071 0.00000 0.02570 0.02586 2.59426 R10 2.04932 0.00022 0.00000 0.00041 0.00088 2.05020 R11 2.04355 0.00000 0.00000 0.00068 0.00068 2.04424 R12 4.19484 0.01237 0.00000 -0.15944 -0.15965 4.03519 R13 4.16471 0.00378 0.00000 0.07634 0.07636 4.24107 R14 2.04407 -0.00031 0.00000 0.00013 -0.00006 2.04401 R15 2.04525 0.00000 0.00000 0.00075 0.00075 2.04600 R16 2.57133 -0.00118 0.00000 0.02939 0.02909 2.60042 R17 2.04847 0.00000 0.00000 0.00086 0.00086 2.04933 R18 2.04768 -0.00030 0.00000 -0.00002 -0.00016 2.04752 A1 1.97683 -0.00016 0.00000 -0.00171 -0.00283 1.97400 A2 2.13904 0.00041 0.00000 -0.01220 -0.01458 2.12446 A3 1.47104 -0.00259 0.00000 0.06270 0.06312 1.53416 A4 2.12148 0.00008 0.00000 -0.01248 -0.01296 2.10852 A5 1.77560 0.00002 0.00000 0.00121 0.00117 1.77677 A6 1.73907 0.00134 0.00000 0.01948 0.01980 1.75888 A7 1.46138 0.00295 0.00000 -0.05681 -0.05645 1.40494 A8 2.10882 -0.00011 0.00000 -0.00847 -0.00828 2.10054 A9 2.11438 0.00024 0.00000 -0.01100 -0.01147 2.10292 A10 2.04596 -0.00009 0.00000 0.01694 0.01712 2.06307 A11 2.04434 -0.00012 0.00000 0.01683 0.01701 2.06135 A12 2.11745 0.00041 0.00000 -0.01102 -0.01148 2.10598 A13 2.10870 -0.00023 0.00000 -0.00849 -0.00835 2.10035 A14 2.14673 0.00016 0.00000 -0.01180 -0.01525 2.13147 A15 2.12761 0.00010 0.00000 -0.01176 -0.01211 2.11551 A16 1.71053 0.00167 0.00000 0.02909 0.02958 1.74011 A17 1.97748 -0.00010 0.00000 0.00126 0.00088 1.97837 A18 1.42721 -0.00217 0.00000 0.07341 0.07400 1.50121 A19 1.79962 -0.00031 0.00000 -0.01844 -0.01865 1.78097 A20 1.51864 0.00247 0.00000 -0.07251 -0.07176 1.44688 A21 1.50543 -0.00151 0.00000 0.03971 0.03989 1.54532 A22 1.49756 0.00103 0.00000 0.06017 0.06088 1.55844 A23 1.91700 -0.00052 0.00000 -0.00035 -0.00061 1.91639 A24 1.99430 0.00006 0.00000 0.00310 -0.00003 1.99426 A25 2.13128 0.00089 0.00000 -0.01285 -0.01341 2.11787 A26 2.12710 -0.00067 0.00000 -0.01561 -0.01733 2.10977 A27 1.44200 0.00188 0.00000 -0.03494 -0.03510 1.40690 A28 1.91899 -0.00070 0.00000 0.00275 0.00257 1.92156 A29 1.53494 0.00107 0.00000 0.05437 0.05497 1.58991 A30 1.52347 -0.00167 0.00000 0.03770 0.03795 1.56142 A31 2.11999 -0.00063 0.00000 -0.01692 -0.01851 2.10148 A32 2.12441 0.00100 0.00000 -0.01280 -0.01350 2.11091 A33 1.99161 0.00007 0.00000 -0.00030 -0.00294 1.98867 A34 1.41201 0.00208 0.00000 -0.03030 -0.03060 1.38141 D1 -1.34267 0.00014 0.00000 -0.03216 -0.03221 -1.37487 D2 2.11557 -0.00097 0.00000 0.05829 0.05812 2.17369 D3 0.40856 -0.00092 0.00000 -0.00454 -0.00427 0.40429 D4 2.83338 0.00113 0.00000 -0.09262 -0.09240 2.74098 D5 -0.49238 0.00134 0.00000 -0.10735 -0.10682 -0.59920 D6 0.03413 -0.00004 0.00000 0.00327 0.00301 0.03714 D7 2.99155 0.00018 0.00000 -0.01145 -0.01140 2.98015 D8 -1.89039 -0.00105 0.00000 -0.00711 -0.00714 -1.89753 D9 1.06703 -0.00084 0.00000 -0.02184 -0.02155 1.04548 D10 1.20573 0.00094 0.00000 -0.00074 -0.00031 1.20542 D11 -2.93306 0.00057 0.00000 0.00373 0.00371 -2.92935 D12 -0.93879 0.00066 0.00000 -0.00256 -0.00198 -0.94077 D13 -3.11186 0.00031 0.00000 0.00898 0.00927 -3.10259 D14 -0.96746 -0.00007 0.00000 0.01345 0.01329 -0.95417 D15 1.02681 0.00002 0.00000 0.00716 0.00760 1.03441 D16 -0.92554 0.00090 0.00000 0.00322 0.00318 -0.92235 D17 1.21886 0.00052 0.00000 0.00769 0.00720 1.22606 D18 -3.07006 0.00062 0.00000 0.00139 0.00151 -3.06854 D19 -0.91345 -0.00134 0.00000 0.03633 0.03655 -0.87690 D20 -2.96284 -0.00035 0.00000 0.01916 0.01905 -2.94379 D21 0.00955 -0.00003 0.00000 0.00070 0.00060 0.01015 D22 0.00097 -0.00014 0.00000 0.00248 0.00243 0.00340 D23 2.97336 0.00017 0.00000 -0.01598 -0.01602 2.95734 D24 0.45524 -0.00121 0.00000 0.11327 0.11265 0.56789 D25 -2.97078 -0.00056 0.00000 0.01442 0.01434 -2.95644 D26 -1.03451 0.00030 0.00000 0.00793 0.00755 -1.02696 D27 -2.86176 -0.00087 0.00000 0.09655 0.09623 -2.76554 D28 -0.00459 -0.00022 0.00000 -0.00230 -0.00209 -0.00668 D29 1.93167 0.00064 0.00000 -0.00880 -0.00887 1.92280 D30 -2.03987 0.00014 0.00000 -0.08121 -0.08105 -2.12091 D31 1.36410 -0.00048 0.00000 0.01171 0.01193 1.37602 D32 -0.39509 0.00073 0.00000 0.00174 0.00130 -0.39379 D33 3.03812 -0.00073 0.00000 0.00092 0.00119 3.03930 D34 -1.24331 -0.00062 0.00000 -0.00672 -0.00578 -1.24909 D35 0.89365 -0.00102 0.00000 -0.00060 -0.00020 0.89345 D36 0.90239 -0.00059 0.00000 0.00976 0.00885 0.91124 D37 2.90414 -0.00048 0.00000 0.00212 0.00189 2.90603 D38 -1.24208 -0.00088 0.00000 0.00824 0.00747 -1.23461 D39 -1.05464 -0.00009 0.00000 -0.00681 -0.00708 -1.06172 D40 0.94711 0.00003 0.00000 -0.01445 -0.01405 0.93306 D41 3.08407 -0.00037 0.00000 -0.00833 -0.00846 3.07561 D42 0.90800 0.00101 0.00000 -0.03473 -0.03556 0.87244 D43 -0.39564 0.00076 0.00000 -0.00197 -0.00096 -0.39659 D44 -1.85627 0.00033 0.00000 -0.08628 -0.08607 -1.94234 D45 1.54385 -0.00068 0.00000 0.02112 0.02151 1.56536 D46 0.01608 -0.00003 0.00000 -0.00050 -0.00055 0.01553 D47 -1.73309 -0.00060 0.00000 -0.06314 -0.06280 -1.79589 D48 1.75283 -0.00215 0.00000 0.04310 0.04276 1.79559 D49 -1.69964 0.00184 0.00000 -0.04467 -0.04434 -1.74398 D50 2.83437 0.00127 0.00000 -0.10731 -0.10659 2.72778 D51 0.03711 -0.00028 0.00000 -0.00106 -0.00103 0.03608 D52 1.71998 0.00062 0.00000 0.06808 0.06772 1.78770 D53 -0.02920 0.00005 0.00000 0.00543 0.00547 -0.02372 D54 -2.82646 -0.00150 0.00000 0.11168 0.11104 -2.71542 D55 0.41074 -0.00093 0.00000 -0.00315 -0.00379 0.40695 D56 -1.54153 0.00079 0.00000 -0.02830 -0.02843 -1.56996 D57 1.92099 -0.00051 0.00000 0.07358 0.07351 1.99449 Item Value Threshold Converged? Maximum Force 0.014612 0.000450 NO RMS Force 0.002124 0.000300 NO Maximum Displacement 0.096400 0.001800 NO RMS Displacement 0.022905 0.001200 NO Predicted change in Energy= 3.693868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155963 -1.825734 -0.008396 2 1 0 -1.380591 -1.395493 0.963466 3 1 0 -1.480367 -2.854854 -0.102833 4 6 0 -0.150946 -1.327723 -0.805196 5 1 0 0.309115 -1.955212 -1.567541 6 6 0 0.136518 0.059757 -0.816810 7 1 0 0.803441 0.439478 -1.590651 8 6 0 -0.573502 0.928509 -0.025745 9 1 0 -0.964947 0.637747 0.943416 10 1 0 -0.482827 1.999532 -0.147804 11 6 0 -2.542717 0.560990 -0.765179 12 1 0 -2.925557 1.208358 0.012189 13 1 0 -2.279738 1.073787 -1.681756 14 6 0 -2.797557 -0.791281 -0.760560 15 1 0 -2.759599 -1.360120 -1.683073 16 1 0 -3.418154 -1.238688 0.006681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086315 0.000000 3 H 1.083163 1.810161 0.000000 4 C 1.375850 2.155176 2.143082 0.000000 5 H 2.143397 3.094250 2.481324 1.089297 0.000000 6 C 2.424690 2.754769 3.408671 1.416994 2.157194 7 H 3.387327 3.828920 4.275746 2.156571 2.445288 8 C 2.815212 2.651587 3.891295 2.424186 3.387032 9 H 2.647862 2.075386 3.682194 2.753782 3.827737 10 H 3.886542 3.683354 4.956024 3.407776 4.275842 11 C 2.862212 2.857722 3.638032 3.047853 3.886901 12 H 3.512492 3.173623 4.314104 3.846854 4.792371 13 H 3.531321 3.728674 4.308852 3.326765 3.986231 14 C 2.081028 2.311954 2.534941 2.700799 3.414289 15 H 2.364950 2.984474 2.523454 2.752596 3.128016 16 H 2.337169 2.256477 2.525669 3.367747 4.109029 6 7 8 9 10 6 C 0.000000 7 H 1.089864 0.000000 8 C 1.372822 2.141040 0.000000 9 H 2.155387 3.096450 1.084917 0.000000 10 H 2.143335 2.483961 1.081763 1.810431 0.000000 11 C 2.726206 3.448615 2.135332 2.326917 2.587219 12 H 3.373844 4.131065 2.368949 2.244275 2.572641 13 H 2.759471 3.149070 2.382167 2.968221 2.537500 14 C 3.055524 3.894998 2.905866 2.881686 3.677239 15 H 3.339754 3.992787 3.572615 3.756420 4.339125 16 H 3.872956 4.815556 3.576289 3.227492 4.373338 11 12 13 14 15 11 C 0.000000 12 H 1.081643 0.000000 13 H 1.082697 1.817867 0.000000 14 C 1.376082 2.147575 2.143646 0.000000 15 H 2.140148 3.081969 2.480760 1.084458 0.000000 16 H 2.144994 2.496140 3.081291 1.083500 1.817611 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175282 1.430630 0.510783 2 1 0 0.085385 1.017980 1.481274 3 1 0 0.079796 2.478703 0.412191 4 6 0 -1.151972 0.865967 -0.276742 5 1 0 -1.658786 1.460324 -1.035983 6 6 0 -1.347470 -0.537458 -0.284028 7 1 0 -1.994414 -0.961770 -1.051639 8 6 0 -0.575110 -1.356031 0.502126 9 1 0 -0.195527 -1.038261 1.467519 10 1 0 -0.596036 -2.430933 0.382293 11 6 0 1.359311 -0.860989 -0.254572 12 1 0 1.790510 -1.480242 0.520376 13 1 0 1.122985 -1.391748 -1.168180 14 6 0 1.524518 0.505140 -0.253956 15 1 0 1.441390 1.068478 -1.176879 16 1 0 2.120723 0.993926 0.507359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4178329 3.8811002 2.4633678 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2122161565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\zz transition states\exercise 1\butadiene_ethene_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999454 0.000743 -0.004533 -0.032731 Ang= 3.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.113061577008 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000738242 -0.003531020 0.003406304 2 1 0.000226063 0.000022181 0.000437791 3 1 0.000023522 -0.000117489 0.000049232 4 6 0.003259955 0.005037932 -0.002997647 5 1 0.000342372 -0.000018189 0.000197349 6 6 0.001318804 -0.006010089 -0.003056471 7 1 0.000336832 -0.000131517 0.000212345 8 6 -0.001171414 0.003333702 0.002766389 9 1 0.000382801 -0.000008475 0.000566044 10 1 0.000262989 0.000149728 0.000192696 11 6 0.000448922 0.004847974 -0.000445963 12 1 -0.000798284 0.000249393 0.000084892 13 1 -0.000129881 0.000240057 -0.000270682 14 6 -0.003147505 -0.003843259 -0.001169956 15 1 0.000015313 -0.000277138 -0.000119670 16 1 -0.000632246 0.000056209 0.000147347 ------------------------------------------------------------------- Cartesian Forces: Max 0.006010089 RMS 0.001986722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005373828 RMS 0.000930356 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04900 0.00169 0.00660 0.00706 0.00969 Eigenvalues --- 0.01176 0.01296 0.01684 0.01774 0.02005 Eigenvalues --- 0.02029 0.02374 0.02477 0.02530 0.02822 Eigenvalues --- 0.03076 0.03679 0.03814 0.04060 0.04167 Eigenvalues --- 0.04383 0.04937 0.05552 0.05786 0.08232 Eigenvalues --- 0.10712 0.10943 0.12271 0.22329 0.22444 Eigenvalues --- 0.24374 0.24716 0.26427 0.26930 0.26979 Eigenvalues --- 0.27263 0.27401 0.27732 0.39370 0.59489 Eigenvalues --- 0.59931 0.67900 Eigenvectors required to have negative eigenvalues: R4 R12 D54 D50 D5 1 -0.52813 -0.51970 0.17712 -0.17511 -0.17016 D24 D4 D27 D57 D44 1 0.16627 -0.14979 0.14562 0.13206 -0.12854 RFO step: Lambda0=4.231979468D-06 Lambda=-3.50280938D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00771925 RMS(Int)= 0.00007184 Iteration 2 RMS(Cart)= 0.00005440 RMS(Int)= 0.00003313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05284 0.00022 0.00000 -0.00064 -0.00067 2.05217 R2 2.04688 0.00010 0.00000 -0.00148 -0.00148 2.04540 R3 2.59998 0.00473 0.00000 0.00908 0.00912 2.60910 R4 3.93257 0.00193 0.00000 0.03333 0.03335 3.96592 R5 4.26412 0.00106 0.00000 0.03954 0.03956 4.30369 R6 2.05847 0.00002 0.00000 0.00050 0.00050 2.05897 R7 2.67773 -0.00263 0.00000 -0.01254 -0.01250 2.66523 R8 2.05955 0.00001 0.00000 0.00003 0.00003 2.05957 R9 2.59426 0.00504 0.00000 0.01118 0.01118 2.60544 R10 2.05020 0.00026 0.00000 0.00028 0.00027 2.05047 R11 2.04424 0.00015 0.00000 -0.00019 -0.00019 2.04405 R12 4.03519 0.00110 0.00000 -0.01854 -0.01858 4.01661 R13 4.24107 0.00081 0.00000 0.05478 0.05479 4.29586 R14 2.04401 0.00037 0.00000 0.00102 0.00103 2.04504 R15 2.04600 0.00031 0.00000 0.00041 0.00041 2.04641 R16 2.60042 0.00537 0.00000 0.01074 0.01070 2.61112 R17 2.04933 0.00025 0.00000 -0.00107 -0.00107 2.04826 R18 2.04752 0.00031 0.00000 -0.00030 -0.00033 2.04719 A1 1.97400 -0.00007 0.00000 0.00289 0.00287 1.97687 A2 2.12446 -0.00003 0.00000 -0.00077 -0.00079 2.12367 A3 1.53416 -0.00029 0.00000 -0.00098 -0.00101 1.53315 A4 2.10852 0.00019 0.00000 0.00057 0.00057 2.10910 A5 1.77677 0.00008 0.00000 0.00567 0.00567 1.78244 A6 1.75888 -0.00003 0.00000 -0.01037 -0.01036 1.74851 A7 1.40494 0.00038 0.00000 0.00504 0.00503 1.40997 A8 2.10054 -0.00006 0.00000 -0.00398 -0.00404 2.09649 A9 2.10292 0.00041 0.00000 0.00341 0.00343 2.10635 A10 2.06307 -0.00029 0.00000 0.00303 0.00298 2.06605 A11 2.06135 -0.00027 0.00000 0.00376 0.00374 2.06509 A12 2.10598 0.00040 0.00000 0.00164 0.00163 2.10761 A13 2.10035 -0.00006 0.00000 -0.00375 -0.00377 2.09658 A14 2.13147 -0.00008 0.00000 -0.00411 -0.00419 2.12728 A15 2.11551 0.00014 0.00000 -0.00317 -0.00318 2.11232 A16 1.74011 0.00010 0.00000 -0.00040 -0.00040 1.73971 A17 1.97837 -0.00010 0.00000 0.00082 0.00073 1.97910 A18 1.50121 -0.00009 0.00000 0.01732 0.01735 1.51856 A19 1.78097 0.00007 0.00000 0.00184 0.00184 1.78281 A20 1.44688 0.00018 0.00000 -0.01768 -0.01767 1.42921 A21 1.54532 0.00001 0.00000 0.01676 0.01680 1.56212 A22 1.55844 0.00022 0.00000 0.00675 0.00678 1.56521 A23 1.91639 -0.00025 0.00000 0.00030 0.00027 1.91667 A24 1.99426 0.00000 0.00000 -0.00021 -0.00037 1.99389 A25 2.11787 0.00014 0.00000 -0.00606 -0.00614 2.11172 A26 2.10977 -0.00012 0.00000 -0.00227 -0.00233 2.10744 A27 1.40690 0.00003 0.00000 -0.01686 -0.01688 1.39002 A28 1.92156 -0.00035 0.00000 -0.00182 -0.00181 1.91974 A29 1.58991 0.00013 0.00000 -0.01092 -0.01093 1.57898 A30 1.56142 -0.00006 0.00000 0.00845 0.00845 1.56987 A31 2.10148 -0.00005 0.00000 0.00229 0.00225 2.10374 A32 2.11091 0.00019 0.00000 -0.00300 -0.00301 2.10790 A33 1.98867 -0.00001 0.00000 0.00276 0.00279 1.99147 A34 1.38141 0.00012 0.00000 -0.00391 -0.00394 1.37747 D1 -1.37487 -0.00008 0.00000 -0.01186 -0.01182 -1.38669 D2 2.17369 -0.00033 0.00000 -0.01886 -0.01882 2.15487 D3 0.40429 -0.00012 0.00000 -0.00596 -0.00592 0.39837 D4 2.74098 0.00005 0.00000 -0.00778 -0.00777 2.73321 D5 -0.59920 0.00042 0.00000 0.00704 0.00703 -0.59217 D6 0.03714 -0.00016 0.00000 -0.01581 -0.01578 0.02136 D7 2.98015 0.00021 0.00000 -0.00099 -0.00098 2.97917 D8 -1.89753 -0.00032 0.00000 -0.01571 -0.01571 -1.91324 D9 1.04548 0.00005 0.00000 -0.00090 -0.00090 1.04457 D10 1.20542 0.00025 0.00000 0.00508 0.00510 1.21052 D11 -2.92935 0.00017 0.00000 0.00221 0.00225 -2.92709 D12 -0.94077 0.00016 0.00000 0.00513 0.00515 -0.93562 D13 -3.10259 0.00013 0.00000 0.00811 0.00811 -3.09448 D14 -0.95417 0.00004 0.00000 0.00524 0.00526 -0.94891 D15 1.03441 0.00003 0.00000 0.00816 0.00816 1.04257 D16 -0.92235 0.00035 0.00000 0.00685 0.00684 -0.91552 D17 1.22606 0.00026 0.00000 0.00398 0.00399 1.23005 D18 -3.06854 0.00025 0.00000 0.00690 0.00689 -3.06166 D19 -0.87690 -0.00004 0.00000 0.00551 0.00553 -0.87137 D20 -2.94379 -0.00044 0.00000 -0.01458 -0.01462 -2.95841 D21 0.01015 -0.00004 0.00000 -0.00513 -0.00514 0.00501 D22 0.00340 -0.00006 0.00000 -0.00086 -0.00085 0.00255 D23 2.95734 0.00034 0.00000 0.00858 0.00862 2.96596 D24 0.56789 -0.00028 0.00000 0.01097 0.01096 0.57885 D25 -2.95644 -0.00043 0.00000 -0.00942 -0.00940 -2.96583 D26 -1.02696 -0.00021 0.00000 -0.00872 -0.00871 -1.03566 D27 -2.76554 0.00011 0.00000 0.02145 0.02142 -2.74411 D28 -0.00668 -0.00004 0.00000 0.00106 0.00107 -0.00562 D29 1.92280 0.00018 0.00000 0.00176 0.00176 1.92455 D30 -2.12091 0.00000 0.00000 -0.00934 -0.00928 -2.13019 D31 1.37602 0.00009 0.00000 0.01031 0.01035 1.38637 D32 -0.39379 0.00006 0.00000 0.00090 0.00089 -0.39290 D33 3.03930 -0.00025 0.00000 0.00839 0.00838 3.04769 D34 -1.24909 -0.00025 0.00000 0.00753 0.00757 -1.24153 D35 0.89345 -0.00035 0.00000 0.00798 0.00796 0.90141 D36 0.91124 -0.00015 0.00000 0.00984 0.00982 0.92106 D37 2.90603 -0.00015 0.00000 0.00898 0.00900 2.91503 D38 -1.23461 -0.00025 0.00000 0.00942 0.00940 -1.22522 D39 -1.06172 -0.00003 0.00000 0.00547 0.00544 -1.05628 D40 0.93306 -0.00003 0.00000 0.00461 0.00462 0.93769 D41 3.07561 -0.00013 0.00000 0.00506 0.00502 3.08062 D42 0.87244 -0.00008 0.00000 -0.00388 -0.00388 0.86855 D43 -0.39659 0.00008 0.00000 0.00049 0.00049 -0.39610 D44 -1.94234 -0.00016 0.00000 -0.01450 -0.01453 -1.95687 D45 1.56536 -0.00018 0.00000 0.01035 0.01027 1.57563 D46 0.01553 -0.00003 0.00000 -0.00769 -0.00769 0.00784 D47 -1.79589 0.00007 0.00000 0.00626 0.00628 -1.78962 D48 1.79559 -0.00026 0.00000 0.00028 0.00026 1.79586 D49 -1.74398 0.00006 0.00000 -0.02619 -0.02616 -1.77014 D50 2.72778 0.00017 0.00000 -0.01224 -0.01219 2.71559 D51 0.03608 -0.00016 0.00000 -0.01822 -0.01821 0.01788 D52 1.78770 0.00002 0.00000 -0.00005 -0.00008 1.78762 D53 -0.02372 0.00012 0.00000 0.01390 0.01389 -0.00984 D54 -2.71542 -0.00021 0.00000 0.00791 0.00787 -2.70755 D55 0.40695 -0.00012 0.00000 -0.00543 -0.00539 0.40155 D56 -1.56996 0.00029 0.00000 -0.00801 -0.00795 -1.57791 D57 1.99449 -0.00001 0.00000 -0.01364 -0.01359 1.98090 Item Value Threshold Converged? Maximum Force 0.005374 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.025704 0.001800 NO RMS Displacement 0.007721 0.001200 NO Predicted change in Energy=-1.754137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.149148 -1.835214 -0.004973 2 1 0 -1.372398 -1.405902 0.967223 3 1 0 -1.469068 -2.864726 -0.101393 4 6 0 -0.149705 -1.326193 -0.810129 5 1 0 0.315213 -1.955465 -1.568427 6 6 0 0.131772 0.055768 -0.821265 7 1 0 0.801776 0.440796 -1.589826 8 6 0 -0.580557 0.926856 -0.024577 9 1 0 -0.957895 0.634296 0.949783 10 1 0 -0.483792 1.997556 -0.143883 11 6 0 -2.539796 0.569346 -0.767081 12 1 0 -2.939159 1.218940 0.000815 13 1 0 -2.277351 1.077198 -1.686815 14 6 0 -2.803364 -0.787009 -0.759474 15 1 0 -2.759975 -1.361589 -1.677515 16 1 0 -3.429946 -1.225604 0.007745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085963 0.000000 3 H 1.082378 1.810926 0.000000 4 C 1.380676 2.158776 2.147117 0.000000 5 H 2.145507 3.095088 2.482459 1.089562 0.000000 6 C 2.425469 2.756392 3.407373 1.410379 2.153360 7 H 3.390883 3.830905 4.277692 2.153020 2.445255 8 C 2.820055 2.655643 3.895054 2.424656 3.390229 9 H 2.654546 2.081952 3.689095 2.755718 3.830019 10 H 3.892572 3.688862 4.961286 3.406290 4.277162 11 C 2.880385 2.876149 3.658203 3.050812 3.894599 12 H 3.540060 3.206007 4.341422 3.862174 4.809397 13 H 3.547334 3.745483 4.325003 3.327424 3.991548 14 C 2.098675 2.326409 2.555450 2.708356 3.427130 15 H 2.369911 2.986967 2.531802 2.750840 3.133907 16 H 2.360895 2.277413 2.558060 3.382162 4.128345 6 7 8 9 10 6 C 0.000000 7 H 1.089880 0.000000 8 C 1.378738 2.144086 0.000000 9 H 2.158398 3.095723 1.085059 0.000000 10 H 2.146697 2.483333 1.081664 1.810900 0.000000 11 C 2.721024 3.443768 2.125497 2.335434 2.579789 12 H 3.385174 4.138870 2.376754 2.273270 2.579923 13 H 2.756152 3.145702 2.380073 2.981406 2.538612 14 C 3.054360 3.897952 2.901427 2.889191 3.676026 15 H 3.332307 3.992788 3.566377 3.759488 4.337844 16 H 3.874921 4.820435 3.571155 3.233837 4.369391 11 12 13 14 15 11 C 0.000000 12 H 1.082186 0.000000 13 H 1.082914 1.818289 0.000000 14 C 1.381747 2.149491 2.147538 0.000000 15 H 2.146132 3.083509 2.486101 1.083893 0.000000 16 H 2.148155 2.493335 3.082678 1.083326 1.818641 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279911 1.425119 0.511420 2 1 0 0.006679 1.034107 1.483166 3 1 0 -0.100600 2.487542 0.408238 4 6 0 -1.209546 0.783753 -0.282744 5 1 0 -1.760434 1.341867 -1.039168 6 6 0 -1.304786 -0.623402 -0.286134 7 1 0 -1.924103 -1.097891 -1.047150 8 6 0 -0.476204 -1.388093 0.507351 9 1 0 -0.132901 -1.043152 1.477152 10 1 0 -0.430698 -2.462727 0.392955 11 6 0 1.411717 -0.776894 -0.254181 12 1 0 1.900421 -1.363820 0.512510 13 1 0 1.211382 -1.319665 -1.169586 14 6 0 1.492586 0.602484 -0.254062 15 1 0 1.365388 1.161657 -1.173828 16 1 0 2.061732 1.124282 0.505804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4019939 3.8714262 2.4580960 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0795542489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\zz transition states\exercise 1\butadiene_ethene_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999434 0.001357 0.000238 -0.033606 Ang= 3.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112868911157 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000449011 -0.000083238 0.000288268 2 1 0.000119127 -0.000015226 0.000050236 3 1 -0.000064571 0.000074593 -0.000070157 4 6 0.000340132 0.000023053 -0.000245354 5 1 0.000029035 -0.000030022 0.000015432 6 6 0.000585230 -0.000515539 -0.000618874 7 1 0.000055196 0.000000479 0.000027491 8 6 -0.001436077 0.000504668 0.000151495 9 1 0.000094747 -0.000029271 0.000180762 10 1 0.000047673 0.000045557 0.000045030 11 6 0.001119446 0.000871323 0.000241927 12 1 -0.000138158 0.000071956 0.000068168 13 1 -0.000087192 0.000013069 -0.000108773 14 6 -0.000143176 -0.000975781 -0.000023799 15 1 -0.000088346 0.000052020 -0.000014554 16 1 0.000015944 -0.000007642 0.000012702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436077 RMS 0.000381592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001041245 RMS 0.000154541 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05244 0.00179 0.00675 0.00726 0.00911 Eigenvalues --- 0.01184 0.01355 0.01684 0.01772 0.01988 Eigenvalues --- 0.02030 0.02390 0.02489 0.02579 0.02807 Eigenvalues --- 0.03065 0.03675 0.03817 0.04058 0.04166 Eigenvalues --- 0.04378 0.04929 0.05552 0.05813 0.08230 Eigenvalues --- 0.10711 0.10944 0.12271 0.22329 0.22442 Eigenvalues --- 0.24369 0.24697 0.26427 0.26929 0.26978 Eigenvalues --- 0.27258 0.27399 0.27730 0.39304 0.59484 Eigenvalues --- 0.59913 0.67536 Eigenvectors required to have negative eigenvalues: R12 R4 D50 D54 D24 1 -0.53911 -0.49297 -0.18062 0.17667 0.17394 D5 D27 D4 D44 A20 1 -0.16273 0.15938 -0.15114 -0.13861 -0.13836 RFO step: Lambda0=1.099568007D-05 Lambda=-1.59888305D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00319561 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00000968 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05217 0.00000 0.00000 -0.00039 -0.00040 2.05178 R2 2.04540 -0.00005 0.00000 -0.00069 -0.00069 2.04471 R3 2.60910 0.00047 0.00000 -0.00121 -0.00121 2.60789 R4 3.96592 -0.00009 0.00000 0.02327 0.02327 3.98919 R5 4.30369 0.00002 0.00000 -0.00437 -0.00437 4.29932 R6 2.05897 0.00002 0.00000 0.00008 0.00008 2.05905 R7 2.66523 0.00012 0.00000 0.00203 0.00203 2.66727 R8 2.05957 0.00001 0.00000 -0.00028 -0.00028 2.05929 R9 2.60544 0.00104 0.00000 0.00095 0.00095 2.60639 R10 2.05047 0.00011 0.00000 0.00067 0.00067 2.05113 R11 2.04405 0.00004 0.00000 0.00013 0.00013 2.04418 R12 4.01661 -0.00051 0.00000 -0.00747 -0.00747 4.00914 R13 4.29586 -0.00013 0.00000 -0.00117 -0.00116 4.29470 R14 2.04504 0.00014 0.00000 0.00075 0.00075 2.04578 R15 2.04641 0.00008 0.00000 0.00037 0.00037 2.04679 R16 2.61112 0.00087 0.00000 -0.00036 -0.00037 2.61075 R17 2.04826 -0.00002 0.00000 -0.00076 -0.00076 2.04750 R18 2.04719 -0.00001 0.00000 -0.00057 -0.00057 2.04662 A1 1.97687 0.00001 0.00000 0.00170 0.00168 1.97855 A2 2.12367 0.00001 0.00000 0.00080 0.00077 2.12444 A3 1.53315 0.00003 0.00000 -0.00601 -0.00601 1.52713 A4 2.10910 -0.00002 0.00000 0.00175 0.00173 2.11083 A5 1.78244 -0.00004 0.00000 -0.00153 -0.00152 1.78091 A6 1.74851 0.00001 0.00000 -0.00302 -0.00302 1.74549 A7 1.40997 -0.00003 0.00000 0.00709 0.00709 1.41706 A8 2.09649 0.00000 0.00000 0.00048 0.00048 2.09697 A9 2.10635 -0.00001 0.00000 0.00038 0.00039 2.10674 A10 2.06605 0.00001 0.00000 -0.00064 -0.00064 2.06541 A11 2.06509 0.00003 0.00000 -0.00006 -0.00006 2.06503 A12 2.10761 -0.00005 0.00000 -0.00037 -0.00036 2.10725 A13 2.09658 0.00003 0.00000 0.00043 0.00042 2.09700 A14 2.12728 -0.00005 0.00000 -0.00140 -0.00141 2.12588 A15 2.11232 0.00001 0.00000 -0.00016 -0.00016 2.11216 A16 1.73971 -0.00001 0.00000 0.00239 0.00240 1.74211 A17 1.97910 -0.00001 0.00000 0.00023 0.00023 1.97932 A18 1.51856 0.00012 0.00000 0.00249 0.00249 1.52105 A19 1.78281 0.00001 0.00000 -0.00153 -0.00153 1.78128 A20 1.42921 -0.00013 0.00000 -0.00414 -0.00414 1.42507 A21 1.56212 0.00003 0.00000 -0.00140 -0.00140 1.56072 A22 1.56521 0.00004 0.00000 0.00380 0.00380 1.56902 A23 1.91667 0.00004 0.00000 0.00074 0.00073 1.91740 A24 1.99389 0.00002 0.00000 0.00007 0.00007 1.99396 A25 2.11172 -0.00005 0.00000 -0.00057 -0.00057 2.11115 A26 2.10744 -0.00001 0.00000 -0.00071 -0.00071 2.10673 A27 1.39002 -0.00005 0.00000 -0.00044 -0.00045 1.38957 A28 1.91974 -0.00002 0.00000 -0.00149 -0.00149 1.91825 A29 1.57898 0.00002 0.00000 -0.00435 -0.00434 1.57464 A30 1.56987 0.00002 0.00000 -0.00582 -0.00581 1.56406 A31 2.10374 0.00002 0.00000 0.00154 0.00152 2.10525 A32 2.10790 -0.00003 0.00000 0.00178 0.00176 2.10965 A33 1.99147 0.00001 0.00000 0.00159 0.00155 1.99302 A34 1.37747 -0.00002 0.00000 0.00678 0.00678 1.38425 D1 -1.38669 0.00003 0.00000 0.00271 0.00272 -1.38397 D2 2.15487 0.00004 0.00000 -0.00869 -0.00869 2.14618 D3 0.39837 0.00000 0.00000 -0.00146 -0.00145 0.39691 D4 2.73321 -0.00006 0.00000 0.00583 0.00584 2.73904 D5 -0.59217 -0.00008 0.00000 0.00723 0.00723 -0.58493 D6 0.02136 -0.00006 0.00000 -0.00638 -0.00639 0.01497 D7 2.97917 -0.00008 0.00000 -0.00499 -0.00499 2.97418 D8 -1.91324 -0.00002 0.00000 -0.00308 -0.00308 -1.91632 D9 1.04457 -0.00003 0.00000 -0.00169 -0.00169 1.04288 D10 1.21052 -0.00004 0.00000 0.00320 0.00320 1.21372 D11 -2.92709 -0.00002 0.00000 0.00260 0.00260 -2.92449 D12 -0.93562 -0.00001 0.00000 0.00413 0.00413 -0.93149 D13 -3.09448 -0.00002 0.00000 0.00355 0.00355 -3.09093 D14 -0.94891 0.00000 0.00000 0.00295 0.00295 -0.94596 D15 1.04257 0.00001 0.00000 0.00448 0.00448 1.04704 D16 -0.91552 -0.00005 0.00000 0.00371 0.00371 -0.91181 D17 1.23005 -0.00003 0.00000 0.00312 0.00311 1.23316 D18 -3.06166 -0.00002 0.00000 0.00464 0.00464 -3.05702 D19 -0.87137 0.00001 0.00000 -0.00135 -0.00133 -0.87270 D20 -2.95841 -0.00002 0.00000 -0.00335 -0.00335 -2.96175 D21 0.00501 -0.00001 0.00000 -0.00330 -0.00331 0.00170 D22 0.00255 -0.00004 0.00000 -0.00186 -0.00186 0.00068 D23 2.96596 -0.00003 0.00000 -0.00182 -0.00182 2.96414 D24 0.57885 0.00010 0.00000 0.00103 0.00103 0.57988 D25 -2.96583 -0.00005 0.00000 -0.00291 -0.00291 -2.96875 D26 -1.03566 -0.00003 0.00000 -0.00318 -0.00317 -1.03884 D27 -2.74411 0.00011 0.00000 0.00102 0.00102 -2.74310 D28 -0.00562 -0.00004 0.00000 -0.00292 -0.00292 -0.00854 D29 1.92455 -0.00002 0.00000 -0.00319 -0.00318 1.92137 D30 -2.13019 -0.00012 0.00000 -0.00614 -0.00613 -2.13633 D31 1.38637 0.00002 0.00000 -0.00242 -0.00242 1.38395 D32 -0.39290 -0.00005 0.00000 -0.00184 -0.00184 -0.39474 D33 3.04769 -0.00003 0.00000 0.00334 0.00335 3.05103 D34 -1.24153 -0.00001 0.00000 0.00338 0.00338 -1.23815 D35 0.90141 0.00000 0.00000 0.00439 0.00440 0.90581 D36 0.92106 0.00000 0.00000 0.00424 0.00424 0.92530 D37 2.91503 0.00002 0.00000 0.00427 0.00427 2.91930 D38 -1.22522 0.00003 0.00000 0.00529 0.00529 -1.21993 D39 -1.05628 -0.00001 0.00000 0.00353 0.00353 -1.05275 D40 0.93769 0.00000 0.00000 0.00357 0.00357 0.94125 D41 3.08062 0.00002 0.00000 0.00458 0.00458 3.08521 D42 0.86855 -0.00007 0.00000 0.00286 0.00286 0.87141 D43 -0.39610 -0.00004 0.00000 -0.00169 -0.00168 -0.39778 D44 -1.95687 -0.00010 0.00000 -0.00522 -0.00522 -1.96210 D45 1.57563 0.00002 0.00000 -0.00185 -0.00185 1.57378 D46 0.00784 -0.00004 0.00000 -0.00454 -0.00454 0.00330 D47 -1.78962 -0.00006 0.00000 0.00122 0.00122 -1.78840 D48 1.79586 -0.00004 0.00000 -0.01204 -0.01205 1.78381 D49 -1.77014 -0.00009 0.00000 -0.00300 -0.00299 -1.77313 D50 2.71559 -0.00011 0.00000 0.00276 0.00277 2.71836 D51 0.01788 -0.00009 0.00000 -0.01050 -0.01050 0.00737 D52 1.78762 0.00003 0.00000 0.00043 0.00042 1.78804 D53 -0.00984 0.00001 0.00000 0.00618 0.00618 -0.00366 D54 -2.70755 0.00003 0.00000 -0.00708 -0.00709 -2.71464 D55 0.40155 0.00000 0.00000 -0.00160 -0.00160 0.39995 D56 -1.57791 0.00002 0.00000 0.00348 0.00349 -1.57442 D57 1.98090 0.00003 0.00000 -0.00896 -0.00897 1.97193 Item Value Threshold Converged? Maximum Force 0.001041 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.009898 0.001800 NO RMS Displacement 0.003197 0.001200 NO Predicted change in Energy=-2.510842D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143910 -1.839694 -0.003471 2 1 0 -1.371032 -1.408173 0.966615 3 1 0 -1.466054 -2.867955 -0.101723 4 6 0 -0.147784 -1.328050 -0.809977 5 1 0 0.318154 -1.955698 -1.569053 6 6 0 0.131188 0.055518 -0.821002 7 1 0 0.801193 0.441647 -1.588798 8 6 0 -0.584236 0.925239 -0.024719 9 1 0 -0.960714 0.630537 0.949723 10 1 0 -0.487597 1.996228 -0.142146 11 6 0 -2.539237 0.572302 -0.769267 12 1 0 -2.937281 1.224120 -0.002014 13 1 0 -2.277532 1.077961 -1.690652 14 6 0 -2.807446 -0.782933 -0.759896 15 1 0 -2.763367 -1.360606 -1.675486 16 1 0 -3.427738 -1.221390 0.012073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085754 0.000000 3 H 1.082013 1.811447 0.000000 4 C 1.380036 2.158479 2.147270 0.000000 5 H 2.145259 3.095601 2.483681 1.089604 0.000000 6 C 2.426121 2.755836 3.408114 1.411456 2.153956 7 H 3.391343 3.830213 4.278466 2.153822 2.445604 8 C 2.821088 2.654544 3.895107 2.425785 3.391028 9 H 2.654087 2.079659 3.687866 2.755623 3.829928 10 H 3.894134 3.687785 4.961784 3.407682 4.278203 11 C 2.889827 2.881019 3.665066 3.054839 3.898092 12 H 3.550089 3.212529 4.349659 3.866222 4.812973 13 H 3.555895 3.750156 4.330525 3.331712 3.994428 14 C 2.110989 2.331319 2.565120 2.715412 3.435038 15 H 2.376510 2.986898 2.536110 2.755257 3.140260 16 H 2.366097 2.275100 2.563656 3.383082 4.131692 6 7 8 9 10 6 C 0.000000 7 H 1.089731 0.000000 8 C 1.379243 2.144672 0.000000 9 H 2.158324 3.095817 1.085414 0.000000 10 H 2.147113 2.484050 1.081733 1.811389 0.000000 11 C 2.720462 3.441973 2.121543 2.334535 2.574893 12 H 3.384061 4.135981 2.372059 2.272655 2.572303 13 H 2.757465 3.145445 2.380317 2.984255 2.538692 14 C 3.056518 3.899866 2.898448 2.886367 3.672473 15 H 3.333766 3.995212 3.563528 3.755786 4.335735 16 H 3.871752 4.817919 3.562987 3.224132 4.361340 11 12 13 14 15 11 C 0.000000 12 H 1.082582 0.000000 13 H 1.083112 1.818827 0.000000 14 C 1.381552 2.149304 2.147101 0.000000 15 H 2.146532 3.084083 2.486539 1.083492 0.000000 16 H 2.148780 2.494246 3.083709 1.083025 1.818963 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340557 1.417507 0.510723 2 1 0 -0.035924 1.037584 1.481144 3 1 0 -0.199478 2.484991 0.404295 4 6 0 -1.240604 0.737938 -0.284640 5 1 0 -1.812474 1.271742 -1.043096 6 6 0 -1.279277 -0.672987 -0.285958 7 1 0 -1.879150 -1.172952 -1.046025 8 6 0 -0.419978 -1.402462 0.508890 9 1 0 -0.092173 -1.041313 1.478548 10 1 0 -0.333167 -2.474987 0.397978 11 6 0 1.440482 -0.725920 -0.253949 12 1 0 1.949645 -1.295075 0.513382 13 1 0 1.262178 -1.274976 -1.170398 14 6 0 1.473376 0.655240 -0.254044 15 1 0 1.324535 1.210780 -1.172290 16 1 0 2.015363 1.198304 0.510334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3981738 3.8634968 2.4543970 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0338815177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\zz transition states\exercise 1\butadiene_ethene_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 0.000732 0.000343 -0.019068 Ang= 2.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860549908 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000795026 -0.000088211 -0.000028473 2 1 -0.000031783 -0.000011510 -0.000059789 3 1 -0.000011988 0.000025823 -0.000019998 4 6 -0.000346826 -0.000267002 0.000282402 5 1 -0.000020259 0.000005764 -0.000010618 6 6 -0.000088187 0.000225834 0.000100647 7 1 -0.000021159 -0.000003074 -0.000013343 8 6 0.000329690 -0.000121235 -0.000041456 9 1 -0.000023486 0.000021088 -0.000006438 10 1 0.000036414 0.000015987 0.000020604 11 6 -0.000287131 -0.000395494 -0.000064961 12 1 -0.000035015 0.000007473 -0.000010476 13 1 0.000047184 0.000001717 0.000007670 14 6 -0.000434375 0.000592562 -0.000177258 15 1 0.000040795 -0.000010402 0.000045893 16 1 0.000051101 0.000000680 -0.000024407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795026 RMS 0.000201104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460524 RMS 0.000075848 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05731 0.00305 0.00646 0.00731 0.00899 Eigenvalues --- 0.01180 0.01349 0.01691 0.01758 0.01997 Eigenvalues --- 0.02029 0.02382 0.02482 0.02577 0.02793 Eigenvalues --- 0.03055 0.03674 0.03813 0.04057 0.04168 Eigenvalues --- 0.04378 0.04929 0.05552 0.05771 0.08220 Eigenvalues --- 0.10713 0.10943 0.12271 0.22329 0.22441 Eigenvalues --- 0.24373 0.24695 0.26427 0.26929 0.26979 Eigenvalues --- 0.27260 0.27397 0.27727 0.39327 0.59402 Eigenvalues --- 0.59910 0.67728 Eigenvectors required to have negative eigenvalues: R4 R12 D54 D5 D50 1 -0.56430 -0.47264 0.18474 -0.17583 -0.17007 D4 D24 D57 A7 D27 1 -0.15862 0.15182 0.14502 -0.13883 0.13683 RFO step: Lambda0=5.046402718D-06 Lambda=-3.04093020D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118576 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05178 -0.00004 0.00000 -0.00023 -0.00023 2.05154 R2 2.04471 -0.00002 0.00000 -0.00005 -0.00005 2.04466 R3 2.60789 -0.00046 0.00000 -0.00007 -0.00007 2.60782 R4 3.98919 0.00036 0.00000 0.00099 0.00099 3.99018 R5 4.29932 0.00010 0.00000 0.00518 0.00518 4.30449 R6 2.05905 0.00000 0.00000 0.00005 0.00005 2.05910 R7 2.66727 0.00010 0.00000 -0.00077 -0.00077 2.66650 R8 2.05929 0.00000 0.00000 -0.00007 -0.00007 2.05923 R9 2.60639 -0.00021 0.00000 0.00080 0.00080 2.60719 R10 2.05113 0.00000 0.00000 0.00008 0.00008 2.05121 R11 2.04418 0.00002 0.00000 0.00025 0.00025 2.04443 R12 4.00914 0.00019 0.00000 -0.00896 -0.00896 4.00017 R13 4.29470 0.00006 0.00000 0.00481 0.00481 4.29950 R14 2.04578 0.00001 0.00000 0.00020 0.00020 2.04598 R15 2.04679 0.00001 0.00000 0.00023 0.00023 2.04702 R16 2.61075 -0.00035 0.00000 0.00052 0.00052 2.61127 R17 2.04750 -0.00003 0.00000 -0.00012 -0.00012 2.04738 R18 2.04662 -0.00005 0.00000 -0.00029 -0.00029 2.04633 A1 1.97855 0.00000 0.00000 -0.00017 -0.00017 1.97838 A2 2.12444 0.00004 0.00000 0.00017 0.00017 2.12461 A3 1.52713 -0.00007 0.00000 0.00076 0.00076 1.52789 A4 2.11083 -0.00001 0.00000 -0.00003 -0.00003 2.11080 A5 1.78091 -0.00001 0.00000 0.00019 0.00019 1.78110 A6 1.74549 0.00002 0.00000 -0.00079 -0.00079 1.74470 A7 1.41706 0.00008 0.00000 -0.00087 -0.00087 1.41619 A8 2.09697 -0.00001 0.00000 -0.00009 -0.00009 2.09689 A9 2.10674 0.00001 0.00000 -0.00024 -0.00024 2.10649 A10 2.06541 0.00000 0.00000 0.00028 0.00028 2.06569 A11 2.06503 0.00001 0.00000 0.00039 0.00039 2.06542 A12 2.10725 -0.00001 0.00000 -0.00030 -0.00030 2.10695 A13 2.09700 0.00000 0.00000 -0.00021 -0.00021 2.09680 A14 2.12588 0.00001 0.00000 -0.00026 -0.00026 2.12562 A15 2.11216 0.00000 0.00000 -0.00091 -0.00091 2.11125 A16 1.74211 0.00001 0.00000 0.00146 0.00146 1.74357 A17 1.97932 -0.00001 0.00000 -0.00057 -0.00057 1.97875 A18 1.52105 -0.00003 0.00000 0.00308 0.00308 1.52413 A19 1.78128 0.00001 0.00000 0.00004 0.00004 1.78132 A20 1.42507 0.00004 0.00000 -0.00260 -0.00260 1.42246 A21 1.56072 -0.00002 0.00000 0.00390 0.00390 1.56463 A22 1.56902 0.00000 0.00000 0.00067 0.00068 1.56969 A23 1.91740 0.00000 0.00000 0.00045 0.00045 1.91785 A24 1.99396 0.00000 0.00000 -0.00049 -0.00049 1.99347 A25 2.11115 0.00002 0.00000 -0.00092 -0.00093 2.11023 A26 2.10673 -0.00001 0.00000 -0.00057 -0.00058 2.10615 A27 1.38957 0.00003 0.00000 -0.00332 -0.00332 1.38625 A28 1.91825 -0.00001 0.00000 -0.00029 -0.00029 1.91797 A29 1.57464 -0.00001 0.00000 -0.00038 -0.00038 1.57426 A30 1.56406 -0.00003 0.00000 0.00115 0.00115 1.56521 A31 2.10525 0.00000 0.00000 -0.00011 -0.00011 2.10514 A32 2.10965 0.00003 0.00000 0.00016 0.00016 2.10981 A33 1.99302 -0.00001 0.00000 -0.00024 -0.00024 1.99278 A34 1.38425 0.00004 0.00000 -0.00119 -0.00119 1.38306 D1 -1.38397 0.00001 0.00000 -0.00070 -0.00070 -1.38467 D2 2.14618 -0.00005 0.00000 -0.00062 -0.00062 2.14556 D3 0.39691 -0.00003 0.00000 -0.00017 -0.00017 0.39674 D4 2.73904 0.00005 0.00000 -0.00123 -0.00123 2.73781 D5 -0.58493 0.00004 0.00000 -0.00155 -0.00155 -0.58649 D6 0.01497 -0.00002 0.00000 -0.00112 -0.00112 0.01386 D7 2.97418 -0.00002 0.00000 -0.00144 -0.00144 2.97274 D8 -1.91632 -0.00002 0.00000 -0.00079 -0.00079 -1.91711 D9 1.04288 -0.00002 0.00000 -0.00111 -0.00111 1.04178 D10 1.21372 0.00002 0.00000 -0.00047 -0.00047 1.21325 D11 -2.92449 0.00002 0.00000 -0.00083 -0.00083 -2.92532 D12 -0.93149 0.00001 0.00000 -0.00107 -0.00107 -0.93256 D13 -3.09093 0.00001 0.00000 -0.00047 -0.00047 -3.09140 D14 -0.94596 0.00000 0.00000 -0.00083 -0.00083 -0.94679 D15 1.04704 -0.00001 0.00000 -0.00107 -0.00107 1.04598 D16 -0.91181 0.00000 0.00000 -0.00073 -0.00073 -0.91254 D17 1.23316 -0.00001 0.00000 -0.00109 -0.00109 1.23207 D18 -3.05702 -0.00002 0.00000 -0.00133 -0.00133 -3.05835 D19 -0.87270 -0.00004 0.00000 -0.00028 -0.00028 -0.87298 D20 -2.96175 -0.00001 0.00000 0.00036 0.00036 -2.96140 D21 0.00170 0.00000 0.00000 -0.00037 -0.00037 0.00133 D22 0.00068 -0.00001 0.00000 0.00000 0.00000 0.00069 D23 2.96414 -0.00001 0.00000 -0.00072 -0.00072 2.96342 D24 0.57988 -0.00004 0.00000 0.00389 0.00389 0.58377 D25 -2.96875 -0.00003 0.00000 -0.00137 -0.00137 -2.97011 D26 -1.03884 -0.00001 0.00000 -0.00066 -0.00066 -1.03950 D27 -2.74310 -0.00003 0.00000 0.00321 0.00321 -2.73989 D28 -0.00854 -0.00003 0.00000 -0.00205 -0.00205 -0.01058 D29 1.92137 -0.00001 0.00000 -0.00134 -0.00134 1.92003 D30 -2.13633 0.00002 0.00000 -0.00332 -0.00332 -2.13965 D31 1.38395 0.00001 0.00000 0.00165 0.00165 1.38561 D32 -0.39474 0.00001 0.00000 0.00031 0.00031 -0.39443 D33 3.05103 -0.00001 0.00000 0.00017 0.00017 3.05120 D34 -1.23815 -0.00001 0.00000 -0.00036 -0.00035 -1.23850 D35 0.90581 -0.00002 0.00000 -0.00059 -0.00059 0.90522 D36 0.92530 -0.00001 0.00000 -0.00018 -0.00018 0.92512 D37 2.91930 -0.00002 0.00000 -0.00070 -0.00070 2.91860 D38 -1.21993 -0.00003 0.00000 -0.00093 -0.00093 -1.22086 D39 -1.05275 0.00000 0.00000 -0.00025 -0.00025 -1.05300 D40 0.94125 0.00000 0.00000 -0.00077 -0.00077 0.94048 D41 3.08521 -0.00001 0.00000 -0.00100 -0.00100 3.08421 D42 0.87141 0.00001 0.00000 -0.00274 -0.00274 0.86867 D43 -0.39778 0.00001 0.00000 0.00019 0.00019 -0.39759 D44 -1.96210 0.00002 0.00000 -0.00231 -0.00231 -1.96441 D45 1.57378 0.00000 0.00000 0.00303 0.00302 1.57680 D46 0.00330 -0.00002 0.00000 0.00085 0.00085 0.00415 D47 -1.78840 0.00001 0.00000 0.00159 0.00159 -1.78681 D48 1.78381 -0.00005 0.00000 0.00218 0.00218 1.78599 D49 -1.77313 0.00000 0.00000 -0.00395 -0.00395 -1.77708 D50 2.71836 0.00002 0.00000 -0.00321 -0.00321 2.71515 D51 0.00737 -0.00004 0.00000 -0.00262 -0.00261 0.00476 D52 1.78804 -0.00002 0.00000 0.00172 0.00172 1.78976 D53 -0.00366 0.00000 0.00000 0.00246 0.00246 -0.00120 D54 -2.71464 -0.00006 0.00000 0.00305 0.00305 -2.71158 D55 0.39995 -0.00003 0.00000 -0.00011 -0.00011 0.39984 D56 -1.57442 0.00000 0.00000 -0.00055 -0.00055 -1.57497 D57 1.97193 -0.00005 0.00000 -0.00002 -0.00002 1.97192 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.004280 0.001800 NO RMS Displacement 0.001186 0.001200 YES Predicted change in Energy= 1.002996D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143357 -1.840187 -0.002933 2 1 0 -1.369853 -1.409192 0.967395 3 1 0 -1.465816 -2.868300 -0.101398 4 6 0 -0.147563 -1.328546 -0.809791 5 1 0 0.318453 -1.956445 -1.568646 6 6 0 0.130304 0.054826 -0.821526 7 1 0 0.799692 0.441490 -1.589541 8 6 0 -0.586501 0.924436 -0.025631 9 1 0 -0.959941 0.630613 0.950291 10 1 0 -0.489239 1.995473 -0.143336 11 6 0 -2.537453 0.573190 -0.768096 12 1 0 -2.938973 1.224591 -0.002153 13 1 0 -2.276522 1.079137 -1.689687 14 6 0 -2.806553 -0.782154 -0.759785 15 1 0 -2.761649 -1.359229 -1.675636 16 1 0 -3.428420 -1.220650 0.010679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085630 0.000000 3 H 1.081985 1.811222 0.000000 4 C 1.380001 2.158446 2.147197 0.000000 5 H 2.145195 3.095378 2.483528 1.089628 0.000000 6 C 2.425568 2.755732 3.407470 1.411051 2.153788 7 H 3.390990 3.830126 4.278061 2.153678 2.445838 8 C 2.820239 2.654347 3.894071 2.425593 3.391064 9 H 2.654643 2.080655 3.688408 2.756111 3.830431 10 H 3.893568 3.687946 4.961023 3.407346 4.278029 11 C 2.890219 2.881849 3.665617 3.054491 3.898222 12 H 3.552057 3.215428 4.351069 3.868173 4.814948 13 H 3.556917 3.751521 4.331532 3.332209 3.995411 14 C 2.111512 2.332474 2.565747 2.715009 3.434950 15 H 2.376579 2.987508 2.536672 2.753920 3.139290 16 H 2.367599 2.277839 2.564981 3.383613 4.132157 6 7 8 9 10 6 C 0.000000 7 H 1.089695 0.000000 8 C 1.379666 2.144896 0.000000 9 H 2.158587 3.095613 1.085455 0.000000 10 H 2.147064 2.483488 1.081866 1.811194 0.000000 11 C 2.718177 3.439281 2.116800 2.333387 2.570680 12 H 3.385290 4.136504 2.371660 2.275199 2.572040 13 H 2.756035 3.143201 2.376802 2.983964 2.534809 14 C 3.054420 3.897538 2.894834 2.886217 3.669491 15 H 3.330533 3.991635 3.559342 3.755145 4.331953 16 H 3.870907 4.816674 3.560789 3.225436 4.359582 11 12 13 14 15 11 C 0.000000 12 H 1.082687 0.000000 13 H 1.083235 1.818727 0.000000 14 C 1.381825 2.149085 2.147104 0.000000 15 H 2.146657 3.083524 2.486197 1.083428 0.000000 16 H 2.148994 2.493778 3.083365 1.082872 1.818639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360573 1.413208 0.510632 2 1 0 -0.050981 1.038453 1.481356 3 1 0 -0.234044 2.482404 0.403386 4 6 0 -1.251116 0.720857 -0.284344 5 1 0 -1.830794 1.246512 -1.042598 6 6 0 -1.269145 -0.690078 -0.285650 7 1 0 -1.861643 -1.199130 -1.045420 8 6 0 -0.398120 -1.406780 0.508788 9 1 0 -0.077754 -1.042028 1.479630 10 1 0 -0.297075 -2.478216 0.398110 11 6 0 1.448782 -0.707249 -0.253086 12 1 0 1.969464 -1.267843 0.512966 13 1 0 1.278536 -1.259340 -1.169388 14 6 0 1.463339 0.674498 -0.254964 15 1 0 1.305695 1.226705 -1.173676 16 1 0 1.999591 1.225747 0.507381 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3996667 3.8669903 2.4560907 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0515339483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\zz transition states\exercise 1\butadiene_ethene_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000227 -0.000176 -0.006916 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860604690 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000123153 0.000006463 0.000014377 2 1 -0.000017010 0.000001492 0.000002370 3 1 -0.000003188 0.000001369 -0.000009014 4 6 0.000065431 0.000149389 -0.000049492 5 1 0.000006004 -0.000000359 0.000004245 6 6 0.000057358 -0.000188904 -0.000082672 7 1 0.000009614 -0.000003198 0.000007731 8 6 -0.000296046 0.000056293 -0.000014662 9 1 0.000014395 -0.000012197 0.000026755 10 1 0.000016707 0.000011615 0.000018093 11 6 0.000273709 0.000152456 0.000062714 12 1 -0.000005124 0.000017413 0.000010021 13 1 -0.000037443 0.000000508 -0.000034578 14 6 0.000028204 -0.000185010 0.000021991 15 1 -0.000006831 -0.000006005 -0.000004030 16 1 0.000017373 -0.000001325 0.000026152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296046 RMS 0.000082340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146291 RMS 0.000030131 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06669 0.00241 0.00611 0.00809 0.00845 Eigenvalues --- 0.01151 0.01578 0.01707 0.01756 0.01988 Eigenvalues --- 0.02025 0.02383 0.02496 0.02637 0.02782 Eigenvalues --- 0.03057 0.03672 0.03825 0.04056 0.04174 Eigenvalues --- 0.04377 0.04933 0.05552 0.05848 0.08228 Eigenvalues --- 0.10711 0.10943 0.12270 0.22329 0.22441 Eigenvalues --- 0.24370 0.24689 0.26426 0.26929 0.26978 Eigenvalues --- 0.27258 0.27394 0.27725 0.39182 0.59339 Eigenvalues --- 0.59908 0.67554 Eigenvectors required to have negative eigenvalues: R12 R4 D54 D50 D24 1 -0.52129 -0.51198 0.18558 -0.17425 0.16595 D5 D27 D4 A18 A20 1 -0.16048 0.15334 -0.15057 0.13128 -0.12970 RFO step: Lambda0=6.527933370D-07 Lambda=-1.35448240D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145166 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05154 0.00001 0.00000 -0.00012 -0.00012 2.05143 R2 2.04466 0.00000 0.00000 -0.00012 -0.00012 2.04454 R3 2.60782 0.00008 0.00000 -0.00048 -0.00048 2.60735 R4 3.99018 -0.00008 0.00000 0.00581 0.00581 3.99599 R5 4.30449 -0.00003 0.00000 -0.00340 -0.00340 4.30109 R6 2.05910 0.00000 0.00000 0.00008 0.00008 2.05918 R7 2.66650 -0.00011 0.00000 0.00006 0.00006 2.66656 R8 2.05923 0.00000 0.00000 -0.00004 -0.00004 2.05919 R9 2.60719 0.00014 0.00000 0.00018 0.00018 2.60737 R10 2.05121 0.00001 0.00000 0.00019 0.00019 2.05140 R11 2.04443 0.00001 0.00000 0.00012 0.00012 2.04455 R12 4.00017 -0.00014 0.00000 -0.00360 -0.00360 3.99658 R13 4.29950 -0.00004 0.00000 -0.00038 -0.00038 4.29913 R14 2.04598 0.00002 0.00000 0.00020 0.00020 2.04618 R15 2.04702 0.00002 0.00000 0.00018 0.00018 2.04720 R16 2.61127 0.00015 0.00000 -0.00016 -0.00016 2.61111 R17 2.04738 0.00001 0.00000 -0.00018 -0.00018 2.04721 R18 2.04633 0.00001 0.00000 -0.00013 -0.00013 2.04620 A1 1.97838 0.00000 0.00000 0.00019 0.00019 1.97857 A2 2.12461 0.00000 0.00000 0.00056 0.00056 2.12517 A3 1.52789 0.00001 0.00000 -0.00222 -0.00222 1.52567 A4 2.11080 0.00000 0.00000 0.00032 0.00032 2.11112 A5 1.78110 0.00000 0.00000 0.00028 0.00028 1.78138 A6 1.74470 -0.00001 0.00000 -0.00079 -0.00079 1.74391 A7 1.41619 -0.00001 0.00000 0.00313 0.00313 1.41932 A8 2.09689 0.00000 0.00000 -0.00004 -0.00004 2.09684 A9 2.10649 0.00001 0.00000 0.00035 0.00035 2.10684 A10 2.06569 -0.00001 0.00000 -0.00023 -0.00023 2.06545 A11 2.06542 0.00000 0.00000 0.00002 0.00002 2.06544 A12 2.10695 0.00000 0.00000 -0.00003 -0.00003 2.10692 A13 2.09680 0.00000 0.00000 0.00001 0.00001 2.09680 A14 2.12562 -0.00001 0.00000 -0.00031 -0.00031 2.12531 A15 2.11125 0.00000 0.00000 -0.00021 -0.00021 2.11104 A16 1.74357 -0.00001 0.00000 0.00043 0.00043 1.74401 A17 1.97875 0.00000 0.00000 -0.00018 -0.00018 1.97857 A18 1.52413 0.00003 0.00000 0.00123 0.00123 1.52536 A19 1.78132 0.00001 0.00000 0.00012 0.00012 1.78144 A20 1.42246 -0.00003 0.00000 -0.00211 -0.00211 1.42035 A21 1.56463 0.00001 0.00000 -0.00070 -0.00070 1.56392 A22 1.56969 0.00002 0.00000 0.00231 0.00231 1.57200 A23 1.91785 0.00000 0.00000 0.00015 0.00014 1.91799 A24 1.99347 0.00000 0.00000 -0.00021 -0.00021 1.99325 A25 2.11023 -0.00001 0.00000 -0.00011 -0.00011 2.11012 A26 2.10615 -0.00001 0.00000 -0.00038 -0.00038 2.10577 A27 1.38625 -0.00001 0.00000 -0.00027 -0.00027 1.38598 A28 1.91797 -0.00001 0.00000 -0.00013 -0.00013 1.91783 A29 1.57426 0.00000 0.00000 -0.00178 -0.00178 1.57248 A30 1.56521 0.00001 0.00000 -0.00113 -0.00113 1.56407 A31 2.10514 0.00000 0.00000 0.00054 0.00054 2.10568 A32 2.10981 0.00000 0.00000 0.00038 0.00038 2.11019 A33 1.99278 0.00000 0.00000 0.00031 0.00031 1.99308 A34 1.38306 -0.00001 0.00000 0.00206 0.00206 1.38512 D1 -1.38467 0.00000 0.00000 -0.00020 -0.00020 -1.38487 D2 2.14556 0.00000 0.00000 -0.00312 -0.00312 2.14244 D3 0.39674 0.00001 0.00000 -0.00084 -0.00084 0.39590 D4 2.73781 -0.00001 0.00000 0.00161 0.00161 2.73942 D5 -0.58649 0.00000 0.00000 0.00205 0.00205 -0.58444 D6 0.01386 -0.00001 0.00000 -0.00151 -0.00151 0.01235 D7 2.97274 0.00000 0.00000 -0.00107 -0.00107 2.97167 D8 -1.91711 0.00000 0.00000 -0.00142 -0.00142 -1.91853 D9 1.04178 0.00000 0.00000 -0.00099 -0.00099 1.04079 D10 1.21325 0.00000 0.00000 0.00292 0.00292 1.21618 D11 -2.92532 0.00000 0.00000 0.00271 0.00271 -2.92261 D12 -0.93256 0.00000 0.00000 0.00303 0.00302 -0.92953 D13 -3.09140 0.00000 0.00000 0.00265 0.00265 -3.08875 D14 -0.94679 0.00000 0.00000 0.00244 0.00244 -0.94435 D15 1.04598 0.00001 0.00000 0.00275 0.00275 1.04873 D16 -0.91254 0.00000 0.00000 0.00280 0.00280 -0.90975 D17 1.23207 0.00000 0.00000 0.00258 0.00258 1.23465 D18 -3.05835 0.00001 0.00000 0.00290 0.00290 -3.05545 D19 -0.87298 0.00001 0.00000 0.00117 0.00117 -0.87181 D20 -2.96140 -0.00001 0.00000 -0.00103 -0.00103 -2.96243 D21 0.00133 0.00000 0.00000 -0.00106 -0.00106 0.00027 D22 0.00069 0.00000 0.00000 -0.00058 -0.00058 0.00011 D23 2.96342 0.00000 0.00000 -0.00061 -0.00061 2.96281 D24 0.58377 0.00002 0.00000 0.00059 0.00059 0.58436 D25 -2.97011 -0.00002 0.00000 -0.00146 -0.00146 -2.97157 D26 -1.03950 -0.00001 0.00000 -0.00109 -0.00109 -1.04059 D27 -2.73989 0.00002 0.00000 0.00056 0.00056 -2.73933 D28 -0.01058 -0.00001 0.00000 -0.00150 -0.00150 -0.01208 D29 1.92003 -0.00001 0.00000 -0.00112 -0.00112 1.91891 D30 -2.13965 -0.00002 0.00000 -0.00219 -0.00219 -2.14184 D31 1.38561 0.00001 0.00000 -0.00027 -0.00027 1.38533 D32 -0.39443 -0.00001 0.00000 -0.00093 -0.00093 -0.39536 D33 3.05120 0.00000 0.00000 0.00225 0.00225 3.05345 D34 -1.23850 0.00000 0.00000 0.00202 0.00202 -1.23648 D35 0.90522 0.00000 0.00000 0.00263 0.00263 0.90785 D36 0.92512 0.00001 0.00000 0.00232 0.00232 0.92744 D37 2.91860 0.00001 0.00000 0.00210 0.00209 2.92070 D38 -1.22086 0.00001 0.00000 0.00270 0.00270 -1.21816 D39 -1.05300 0.00000 0.00000 0.00224 0.00224 -1.05076 D40 0.94048 0.00000 0.00000 0.00201 0.00201 0.94249 D41 3.08421 0.00000 0.00000 0.00262 0.00262 3.08682 D42 0.86867 -0.00001 0.00000 0.00161 0.00160 0.87027 D43 -0.39759 -0.00001 0.00000 -0.00086 -0.00085 -0.39845 D44 -1.96441 -0.00003 0.00000 -0.00307 -0.00307 -1.96748 D45 1.57680 -0.00001 0.00000 -0.00116 -0.00116 1.57564 D46 0.00415 -0.00001 0.00000 -0.00306 -0.00306 0.00109 D47 -1.78681 0.00000 0.00000 -0.00099 -0.00099 -1.78780 D48 1.78599 -0.00001 0.00000 -0.00440 -0.00440 1.78159 D49 -1.77708 -0.00002 0.00000 -0.00222 -0.00221 -1.77929 D50 2.71515 -0.00001 0.00000 -0.00015 -0.00014 2.71501 D51 0.00476 -0.00001 0.00000 -0.00355 -0.00355 0.00121 D52 1.78976 0.00001 0.00000 -0.00023 -0.00023 1.78953 D53 -0.00120 0.00001 0.00000 0.00184 0.00184 0.00064 D54 -2.71158 0.00001 0.00000 -0.00157 -0.00157 -2.71315 D55 0.39984 0.00000 0.00000 -0.00084 -0.00085 0.39899 D56 -1.57497 0.00001 0.00000 -0.00005 -0.00005 -1.57502 D57 1.97192 0.00001 0.00000 -0.00330 -0.00331 1.96861 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004796 0.001800 NO RMS Displacement 0.001452 0.001200 NO Predicted change in Energy=-3.508346D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141883 -1.841696 -0.003007 2 1 0 -1.369954 -1.410804 0.966928 3 1 0 -1.464359 -2.869652 -0.102371 4 6 0 -0.147142 -1.328735 -0.809894 5 1 0 0.319333 -1.955910 -1.569130 6 6 0 0.129830 0.054851 -0.821216 7 1 0 0.799303 0.442121 -1.588822 8 6 0 -0.588007 0.923863 -0.025431 9 1 0 -0.961168 0.629416 0.950519 10 1 0 -0.490245 1.995031 -0.142122 11 6 0 -2.536648 0.574034 -0.769213 12 1 0 -2.937777 1.226981 -0.004235 13 1 0 -2.276405 1.078418 -1.691968 14 6 0 -2.807511 -0.780862 -0.759181 15 1 0 -2.763197 -1.359651 -1.673868 16 1 0 -3.427562 -1.218354 0.013218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085568 0.000000 3 H 1.081923 1.811229 0.000000 4 C 1.379748 2.158495 2.147108 0.000000 5 H 2.144981 3.095549 2.483519 1.089673 0.000000 6 C 2.425615 2.755894 3.407476 1.411082 2.153705 7 H 3.390993 3.830257 4.278030 2.153699 2.445672 8 C 2.820567 2.654597 3.894184 2.425684 3.391071 9 H 2.654856 2.080834 3.688530 2.756093 3.830434 10 H 3.894157 3.688305 4.961413 3.407501 4.278049 11 C 2.892783 2.883564 3.667895 3.054820 3.898347 12 H 3.555561 3.218561 4.354652 3.868904 4.815440 13 H 3.559044 3.753346 4.332839 3.332597 3.995009 14 C 2.114588 2.332991 2.568755 2.716671 3.437137 15 H 2.377563 2.986227 2.537063 2.755205 3.141415 16 H 2.369208 2.276039 2.567940 3.383911 4.133647 6 7 8 9 10 6 C 0.000000 7 H 1.089676 0.000000 8 C 1.379762 2.144970 0.000000 9 H 2.158575 3.095577 1.085554 0.000000 10 H 2.147082 2.483427 1.081932 1.811226 0.000000 11 C 2.717049 3.437692 2.114898 2.332956 2.569093 12 H 3.384015 4.134331 2.369335 2.274999 2.568915 13 H 2.756060 3.142530 2.377377 2.985664 2.536252 14 C 3.054543 3.897833 2.893211 2.884604 3.668251 15 H 3.331282 3.993122 3.558544 3.753813 4.332027 16 H 3.869414 4.815610 3.557198 3.221162 4.356353 11 12 13 14 15 11 C 0.000000 12 H 1.082791 0.000000 13 H 1.083331 1.818771 0.000000 14 C 1.381742 2.149034 2.146879 0.000000 15 H 2.146827 3.083638 2.486258 1.083335 0.000000 16 H 2.149089 2.493964 3.083502 1.082803 1.818682 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378695 1.410338 0.509942 2 1 0 -0.063468 1.039974 1.480468 3 1 0 -0.264436 2.480721 0.401389 4 6 0 -1.259760 0.706362 -0.284947 5 1 0 -1.845626 1.224192 -1.043894 6 6 0 -1.260604 -0.704719 -0.285280 7 1 0 -1.847015 -1.221479 -1.044539 8 6 0 -0.380634 -1.410228 0.509487 9 1 0 -0.065072 -1.040860 1.480268 10 1 0 -0.267684 -2.480691 0.400281 11 6 0 1.456229 -0.691619 -0.253617 12 1 0 1.983102 -1.247466 0.511808 13 1 0 1.292890 -1.244346 -1.170906 14 6 0 1.456690 0.690123 -0.254343 15 1 0 1.293120 1.241911 -1.172161 16 1 0 1.984841 1.246497 0.509834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990417 3.8662433 2.4556580 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0465727721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\zz transition states\exercise 1\butadiene_ethene_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000235 0.000072 -0.005757 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860218928 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000027835 -0.000008810 0.000022643 2 1 -0.000007989 0.000002466 -0.000005829 3 1 -0.000003660 -0.000000807 -0.000002794 4 6 0.000017713 -0.000000053 -0.000024543 5 1 0.000000548 0.000000072 -0.000000799 6 6 0.000011795 0.000014734 0.000003182 7 1 -0.000001141 -0.000000621 -0.000002182 8 6 -0.000002847 0.000004669 -0.000002033 9 1 -0.000003898 -0.000007877 -0.000009264 10 1 -0.000007627 -0.000002539 0.000000326 11 6 0.000012613 0.000027011 0.000006796 12 1 -0.000010628 0.000003338 -0.000003960 13 1 0.000015370 -0.000003365 0.000006830 14 6 -0.000014278 -0.000026903 0.000000809 15 1 0.000003957 -0.000002644 -0.000002688 16 1 0.000017907 0.000001330 0.000013506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027835 RMS 0.000011063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034079 RMS 0.000005332 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05952 0.00181 0.00611 0.00792 0.00846 Eigenvalues --- 0.01166 0.01540 0.01714 0.01727 0.01978 Eigenvalues --- 0.02015 0.02395 0.02496 0.02613 0.02779 Eigenvalues --- 0.03055 0.03672 0.03816 0.04052 0.04161 Eigenvalues --- 0.04377 0.04918 0.05551 0.05781 0.08214 Eigenvalues --- 0.10714 0.10943 0.12270 0.22329 0.22440 Eigenvalues --- 0.24371 0.24689 0.26426 0.26929 0.26977 Eigenvalues --- 0.27258 0.27393 0.27724 0.39296 0.59299 Eigenvalues --- 0.59910 0.67626 Eigenvectors required to have negative eigenvalues: R12 R4 D54 D50 D24 1 -0.52100 -0.51054 0.18643 -0.17688 0.16796 D5 D27 D4 A18 A20 1 -0.16203 0.15258 -0.15060 0.13042 -0.12800 RFO step: Lambda0=2.753969431D-09 Lambda=-7.57435510D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039852 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05140 R2 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 R3 2.60735 0.00003 0.00000 0.00002 0.00002 2.60737 R4 3.99599 -0.00001 0.00000 0.00041 0.00041 3.99640 R5 4.30109 -0.00001 0.00000 -0.00084 -0.00084 4.30025 R6 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R7 2.66656 0.00001 0.00000 0.00006 0.00006 2.66662 R8 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05917 R9 2.60737 0.00000 0.00000 0.00002 0.00002 2.60740 R10 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R11 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R12 3.99658 -0.00001 0.00000 -0.00052 -0.00052 3.99606 R13 4.29913 0.00000 0.00000 0.00088 0.00088 4.30000 R14 2.04618 0.00000 0.00000 0.00003 0.00003 2.04621 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.61111 0.00002 0.00000 0.00003 0.00003 2.61115 R17 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04719 R18 2.04620 0.00000 0.00000 -0.00002 -0.00002 2.04618 A1 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 A2 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A3 1.52567 0.00000 0.00000 -0.00030 -0.00030 1.52537 A4 2.11112 0.00000 0.00000 0.00002 0.00002 2.11113 A5 1.78138 0.00000 0.00000 -0.00006 -0.00006 1.78132 A6 1.74391 0.00000 0.00000 0.00007 0.00007 1.74398 A7 1.41932 0.00000 0.00000 0.00055 0.00055 1.41987 A8 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A9 2.10684 0.00000 0.00000 -0.00001 -0.00001 2.10683 A10 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.06544 0.00000 0.00000 0.00002 0.00002 2.06547 A12 2.10692 0.00000 0.00000 -0.00011 -0.00011 2.10681 A13 2.09680 0.00000 0.00000 0.00006 0.00006 2.09687 A14 2.12531 0.00000 0.00000 -0.00014 -0.00014 2.12517 A15 2.11104 0.00000 0.00000 0.00007 0.00008 2.11112 A16 1.74401 0.00000 0.00000 0.00014 0.00014 1.74415 A17 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 A18 1.52536 0.00000 0.00000 0.00003 0.00003 1.52539 A19 1.78144 0.00000 0.00000 -0.00016 -0.00016 1.78128 A20 1.42035 0.00000 0.00000 -0.00035 -0.00036 1.41999 A21 1.56392 0.00001 0.00000 0.00030 0.00030 1.56422 A22 1.57200 -0.00001 0.00000 0.00000 0.00000 1.57200 A23 1.91799 0.00000 0.00000 -0.00009 -0.00009 1.91791 A24 1.99325 0.00000 0.00000 -0.00002 -0.00002 1.99323 A25 2.11012 -0.00001 0.00000 -0.00003 -0.00003 2.11009 A26 2.10577 0.00001 0.00000 -0.00002 -0.00002 2.10574 A27 1.38598 -0.00001 0.00000 -0.00061 -0.00061 1.38537 A28 1.91783 0.00000 0.00000 0.00005 0.00005 1.91788 A29 1.57248 0.00000 0.00000 -0.00044 -0.00044 1.57204 A30 1.56407 0.00000 0.00000 -0.00002 -0.00002 1.56405 A31 2.10568 0.00000 0.00000 0.00007 0.00007 2.10574 A32 2.11019 0.00000 0.00000 -0.00005 -0.00005 2.11014 A33 1.99308 0.00000 0.00000 0.00016 0.00016 1.99324 A34 1.38512 0.00000 0.00000 0.00028 0.00028 1.38540 D1 -1.38487 0.00000 0.00000 0.00000 0.00000 -1.38487 D2 2.14244 0.00000 0.00000 -0.00029 -0.00029 2.14215 D3 0.39590 0.00000 0.00000 -0.00020 -0.00020 0.39570 D4 2.73942 0.00000 0.00000 0.00012 0.00012 2.73954 D5 -0.58444 0.00000 0.00000 0.00018 0.00018 -0.58426 D6 0.01235 0.00000 0.00000 -0.00020 -0.00020 0.01215 D7 2.97167 0.00000 0.00000 -0.00014 -0.00014 2.97153 D8 -1.91853 0.00000 0.00000 -0.00018 -0.00018 -1.91871 D9 1.04079 0.00000 0.00000 -0.00012 -0.00012 1.04067 D10 1.21618 0.00000 0.00000 0.00071 0.00071 1.21688 D11 -2.92261 0.00000 0.00000 0.00060 0.00060 -2.92201 D12 -0.92953 0.00000 0.00000 0.00076 0.00076 -0.92877 D13 -3.08875 0.00000 0.00000 0.00069 0.00069 -3.08805 D14 -0.94435 0.00000 0.00000 0.00059 0.00059 -0.94376 D15 1.04873 0.00000 0.00000 0.00075 0.00075 1.04948 D16 -0.90975 0.00000 0.00000 0.00072 0.00072 -0.90903 D17 1.23465 0.00000 0.00000 0.00061 0.00061 1.23526 D18 -3.05545 0.00000 0.00000 0.00077 0.00077 -3.05468 D19 -0.87181 0.00000 0.00000 0.00050 0.00050 -0.87131 D20 -2.96243 0.00000 0.00000 -0.00018 -0.00018 -2.96261 D21 0.00027 0.00000 0.00000 -0.00029 -0.00029 -0.00002 D22 0.00011 0.00000 0.00000 -0.00012 -0.00012 -0.00002 D23 2.96281 0.00000 0.00000 -0.00023 -0.00023 2.96258 D24 0.58436 0.00000 0.00000 0.00002 0.00002 0.58439 D25 -2.97157 0.00000 0.00000 0.00000 0.00000 -2.97158 D26 -1.04059 0.00000 0.00000 -0.00007 -0.00007 -1.04066 D27 -2.73933 0.00000 0.00000 -0.00009 -0.00009 -2.73942 D28 -0.01208 0.00000 0.00000 -0.00012 -0.00012 -0.01220 D29 1.91891 0.00000 0.00000 -0.00019 -0.00019 1.91872 D30 -2.14184 0.00000 0.00000 -0.00042 -0.00042 -2.14225 D31 1.38533 -0.00001 0.00000 -0.00040 -0.00040 1.38493 D32 -0.39536 0.00000 0.00000 -0.00024 -0.00024 -0.39560 D33 3.05345 0.00000 0.00000 0.00082 0.00082 3.05427 D34 -1.23648 0.00000 0.00000 0.00079 0.00079 -1.23569 D35 0.90785 0.00000 0.00000 0.00074 0.00074 0.90860 D36 0.92744 0.00000 0.00000 0.00094 0.00094 0.92839 D37 2.92070 0.00000 0.00000 0.00092 0.00092 2.92162 D38 -1.21816 0.00001 0.00000 0.00087 0.00087 -1.21728 D39 -1.05076 0.00000 0.00000 0.00089 0.00089 -1.04987 D40 0.94249 0.00000 0.00000 0.00087 0.00087 0.94336 D41 3.08682 0.00000 0.00000 0.00082 0.00082 3.08765 D42 0.87027 0.00000 0.00000 0.00065 0.00065 0.87092 D43 -0.39845 0.00000 0.00000 -0.00026 -0.00026 -0.39871 D44 -1.96748 0.00000 0.00000 -0.00040 -0.00040 -1.96787 D45 1.57564 0.00000 0.00000 -0.00018 -0.00018 1.57546 D46 0.00109 0.00000 0.00000 -0.00083 -0.00083 0.00026 D47 -1.78780 0.00000 0.00000 -0.00034 -0.00034 -1.78813 D48 1.78159 0.00000 0.00000 -0.00086 -0.00086 1.78073 D49 -1.77929 0.00000 0.00000 -0.00113 -0.00113 -1.78042 D50 2.71501 0.00000 0.00000 -0.00063 -0.00063 2.71437 D51 0.00121 -0.00001 0.00000 -0.00116 -0.00116 0.00005 D52 1.78953 -0.00001 0.00000 -0.00090 -0.00090 1.78863 D53 0.00064 0.00000 0.00000 -0.00041 -0.00041 0.00024 D54 -2.71315 -0.00001 0.00000 -0.00093 -0.00093 -2.71408 D55 0.39899 0.00000 0.00000 -0.00019 -0.00019 0.39880 D56 -1.57502 0.00000 0.00000 -0.00022 -0.00022 -1.57523 D57 1.96861 0.00000 0.00000 -0.00069 -0.00069 1.96792 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001600 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-3.649486D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1146 -DE/DX = 0.0 ! ! R5 R(2,16) 2.276 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1149 -DE/DX = 0.0 ! ! R13 R(9,12) 2.275 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3637 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7635 -DE/DX = 0.0 ! ! A3 A(2,1,14) 87.4146 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9582 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.0657 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.9187 -DE/DX = 0.0 ! ! A7 A(1,2,16) 81.3212 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.1404 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.713 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3418 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.341 -DE/DX = 0.0 ! ! A12 A(4,6,8) 120.7177 -DE/DX = 0.0 ! ! A13 A(7,6,8) 120.138 -DE/DX = 0.0 ! ! A14 A(6,8,9) 121.7712 -DE/DX = 0.0 ! ! A15 A(6,8,10) 120.9538 -DE/DX = 0.0 ! ! A16 A(6,8,11) 99.9241 -DE/DX = 0.0 ! ! A17 A(9,8,10) 113.3638 -DE/DX = 0.0 ! ! A18 A(9,8,11) 87.3969 -DE/DX = 0.0 ! ! A19 A(10,8,11) 102.0691 -DE/DX = 0.0 ! ! A20 A(8,9,12) 81.38 -DE/DX = 0.0 ! ! A21 A(8,11,12) 89.6062 -DE/DX = 0.0 ! ! A22 A(8,11,13) 90.0691 -DE/DX = 0.0 ! ! A23 A(8,11,14) 109.893 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.2051 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.9009 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.6516 -DE/DX = 0.0 ! ! A27 A(9,12,11) 79.4106 -DE/DX = 0.0 ! ! A28 A(1,14,11) 109.8838 -DE/DX = 0.0 ! ! A29 A(1,14,15) 90.0964 -DE/DX = 0.0 ! ! A30 A(1,14,16) 89.6147 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.6463 -DE/DX = 0.0 ! ! A32 A(11,14,16) 120.9052 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.1951 -DE/DX = 0.0 ! ! A34 A(2,16,14) 79.3613 -DE/DX = 0.0 ! ! D1 D(3,1,2,16) -79.3471 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 122.7528 -DE/DX = 0.0 ! ! D3 D(14,1,2,16) 22.6833 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 156.9573 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -33.4859 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 0.7074 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 170.2641 -DE/DX = 0.0 ! ! D8 D(14,1,4,5) -109.9239 -DE/DX = 0.0 ! ! D9 D(14,1,4,6) 59.6329 -DE/DX = 0.0 ! ! D10 D(2,1,14,11) 69.6817 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -167.4533 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -53.2583 -DE/DX = 0.0 ! ! D13 D(3,1,14,11) -176.9721 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -54.1071 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 60.0879 -DE/DX = 0.0 ! ! D16 D(4,1,14,11) -52.1247 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 70.7403 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -175.0647 -DE/DX = 0.0 ! ! D19 D(1,2,16,14) -49.9511 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) -169.7346 -DE/DX = 0.0 ! ! D21 D(1,4,6,8) 0.0156 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) 0.0061 -DE/DX = 0.0 ! ! D23 D(5,4,6,8) 169.7563 -DE/DX = 0.0 ! ! D24 D(4,6,8,9) 33.4815 -DE/DX = 0.0 ! ! D25 D(4,6,8,10) -170.2587 -DE/DX = 0.0 ! ! D26 D(4,6,8,11) -59.6212 -DE/DX = 0.0 ! ! D27 D(7,6,8,9) -156.9519 -DE/DX = 0.0 ! ! D28 D(7,6,8,10) -0.6921 -DE/DX = 0.0 ! ! D29 D(7,6,8,11) 109.9454 -DE/DX = 0.0 ! ! D30 D(6,8,9,12) -122.7182 -DE/DX = 0.0 ! ! D31 D(10,8,9,12) 79.3736 -DE/DX = 0.0 ! ! D32 D(11,8,9,12) -22.6527 -DE/DX = 0.0 ! ! D33 D(6,8,11,12) 174.9498 -DE/DX = 0.0 ! ! D34 D(6,8,11,13) -70.8451 -DE/DX = 0.0 ! ! D35 D(6,8,11,14) 52.016 -DE/DX = 0.0 ! ! D36 D(9,8,11,12) 53.1384 -DE/DX = 0.0 ! ! D37 D(9,8,11,13) 167.3436 -DE/DX = 0.0 ! ! D38 D(9,8,11,14) -69.7953 -DE/DX = 0.0 ! ! D39 D(10,8,11,12) -60.2042 -DE/DX = 0.0 ! ! D40 D(10,8,11,13) 54.0009 -DE/DX = 0.0 ! ! D41 D(10,8,11,14) 176.862 -DE/DX = 0.0 ! ! D42 D(8,9,12,11) 49.863 -DE/DX = 0.0 ! ! D43 D(8,11,12,9) -22.8294 -DE/DX = 0.0 ! ! D44 D(13,11,12,9) -112.7281 -DE/DX = 0.0 ! ! D45 D(14,11,12,9) 90.2774 -DE/DX = 0.0 ! ! D46 D(8,11,14,1) 0.0626 -DE/DX = 0.0 ! ! D47 D(8,11,14,15) -102.4332 -DE/DX = 0.0 ! ! D48 D(8,11,14,16) 102.0776 -DE/DX = 0.0 ! ! D49 D(12,11,14,1) -101.9459 -DE/DX = 0.0 ! ! D50 D(12,11,14,15) 155.5583 -DE/DX = 0.0 ! ! D51 D(12,11,14,16) 0.0692 -DE/DX = 0.0 ! ! D52 D(13,11,14,1) 102.5327 -DE/DX = 0.0 ! ! D53 D(13,11,14,15) 0.0369 -DE/DX = 0.0 ! ! D54 D(13,11,14,16) -155.4523 -DE/DX = 0.0 ! ! D55 D(1,14,16,2) 22.8607 -DE/DX = 0.0 ! ! D56 D(11,14,16,2) -90.2418 -DE/DX = 0.0 ! ! D57 D(15,14,16,2) 112.7932 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141883 -1.841696 -0.003007 2 1 0 -1.369954 -1.410804 0.966928 3 1 0 -1.464359 -2.869652 -0.102371 4 6 0 -0.147142 -1.328735 -0.809894 5 1 0 0.319333 -1.955910 -1.569130 6 6 0 0.129830 0.054851 -0.821216 7 1 0 0.799303 0.442121 -1.588822 8 6 0 -0.588007 0.923863 -0.025431 9 1 0 -0.961168 0.629416 0.950519 10 1 0 -0.490245 1.995031 -0.142122 11 6 0 -2.536648 0.574034 -0.769213 12 1 0 -2.937777 1.226981 -0.004235 13 1 0 -2.276405 1.078418 -1.691968 14 6 0 -2.807511 -0.780862 -0.759181 15 1 0 -2.763197 -1.359651 -1.673868 16 1 0 -3.427562 -1.218354 0.013218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085568 0.000000 3 H 1.081923 1.811229 0.000000 4 C 1.379748 2.158495 2.147108 0.000000 5 H 2.144981 3.095549 2.483519 1.089673 0.000000 6 C 2.425615 2.755894 3.407476 1.411082 2.153705 7 H 3.390993 3.830257 4.278030 2.153699 2.445672 8 C 2.820567 2.654597 3.894184 2.425684 3.391071 9 H 2.654856 2.080834 3.688530 2.756093 3.830434 10 H 3.894157 3.688305 4.961413 3.407501 4.278049 11 C 2.892783 2.883564 3.667895 3.054820 3.898347 12 H 3.555561 3.218561 4.354652 3.868904 4.815440 13 H 3.559044 3.753346 4.332839 3.332597 3.995009 14 C 2.114588 2.332991 2.568755 2.716671 3.437137 15 H 2.377563 2.986227 2.537063 2.755205 3.141415 16 H 2.369208 2.276039 2.567940 3.383911 4.133647 6 7 8 9 10 6 C 0.000000 7 H 1.089676 0.000000 8 C 1.379762 2.144970 0.000000 9 H 2.158575 3.095577 1.085554 0.000000 10 H 2.147082 2.483427 1.081932 1.811226 0.000000 11 C 2.717049 3.437692 2.114898 2.332956 2.569093 12 H 3.384015 4.134331 2.369335 2.274999 2.568915 13 H 2.756060 3.142530 2.377377 2.985664 2.536252 14 C 3.054543 3.897833 2.893211 2.884604 3.668251 15 H 3.331282 3.993122 3.558544 3.753813 4.332027 16 H 3.869414 4.815610 3.557198 3.221162 4.356353 11 12 13 14 15 11 C 0.000000 12 H 1.082791 0.000000 13 H 1.083331 1.818771 0.000000 14 C 1.381742 2.149034 2.146879 0.000000 15 H 2.146827 3.083638 2.486258 1.083335 0.000000 16 H 2.149089 2.493964 3.083502 1.082803 1.818682 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378695 1.410338 0.509942 2 1 0 -0.063468 1.039974 1.480468 3 1 0 -0.264436 2.480721 0.401389 4 6 0 -1.259760 0.706362 -0.284947 5 1 0 -1.845626 1.224192 -1.043894 6 6 0 -1.260604 -0.704719 -0.285280 7 1 0 -1.847015 -1.221479 -1.044539 8 6 0 -0.380634 -1.410228 0.509487 9 1 0 -0.065072 -1.040860 1.480268 10 1 0 -0.267684 -2.480691 0.400281 11 6 0 1.456229 -0.691619 -0.253617 12 1 0 1.983102 -1.247466 0.511808 13 1 0 1.292890 -1.244346 -1.170906 14 6 0 1.456690 0.690123 -0.254343 15 1 0 1.293120 1.241911 -1.172161 16 1 0 1.984841 1.246497 0.509834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990417 3.8662433 2.4556580 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46230 -0.46104 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34940 -0.08919 -0.47056 0.36872 0.04123 2 1PX -0.04155 0.11785 0.05607 0.05848 -0.16479 3 1PY -0.09842 0.03973 -0.01117 0.08490 -0.02302 4 1PZ -0.05788 0.03544 0.05757 0.12104 -0.05063 5 2 H 1S 0.16153 -0.00772 -0.17521 0.23629 -0.03395 6 3 H 1S 0.12147 -0.01624 -0.22679 0.21655 -0.00743 7 4 C 1S 0.42083 -0.30392 -0.28788 -0.26957 0.18323 8 1PX 0.08915 0.01591 -0.08324 0.15001 -0.01602 9 1PY -0.06857 0.06947 -0.20458 0.20386 0.12104 10 1PZ 0.05898 -0.01159 -0.06473 0.17744 0.00872 11 5 H 1S 0.13874 -0.12358 -0.13521 -0.18303 0.11912 12 6 C 1S 0.42078 -0.30405 0.28781 -0.26965 -0.18308 13 1PX 0.08919 0.01579 0.08297 0.14974 0.01605 14 1PY 0.06847 -0.06939 -0.20475 -0.20408 0.12120 15 1PZ 0.05901 -0.01165 0.06468 0.17734 -0.00870 16 7 H 1S 0.13873 -0.12364 0.13518 -0.18307 -0.11905 17 8 C 1S 0.34930 -0.08943 0.47061 0.36866 -0.04143 18 1PX -0.04141 0.11779 -0.05601 0.05843 0.16473 19 1PY 0.09849 -0.03990 -0.01107 -0.08502 -0.02312 20 1PZ -0.05783 0.03549 -0.05756 0.12101 0.05072 21 9 H 1S 0.16148 -0.00780 0.17528 0.23629 0.03396 22 10 H 1S 0.12143 -0.01635 0.22682 0.21651 0.00726 23 11 C 1S 0.27700 0.50618 0.11948 -0.12788 0.40904 24 1PX -0.04589 0.04491 -0.03284 -0.05741 0.03686 25 1PY 0.06289 0.14402 -0.08510 -0.08314 -0.27845 26 1PZ 0.01252 -0.00517 0.01093 0.06220 -0.00303 27 12 H 1S 0.11320 0.21067 0.07937 -0.01895 0.28972 28 13 H 1S 0.11889 0.19664 0.08213 -0.05933 0.27198 29 14 C 1S 0.27704 0.50622 -0.11919 -0.12806 -0.40898 30 1PX -0.04595 0.04482 0.03280 -0.05734 -0.03707 31 1PY -0.06282 -0.14403 -0.08521 0.08312 -0.27845 32 1PZ 0.01259 -0.00504 -0.01092 0.06218 0.00337 33 15 H 1S 0.11893 0.19665 -0.08198 -0.05949 -0.27196 34 16 H 1S 0.11319 0.21071 -0.07926 -0.01910 -0.28972 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S 0.23975 0.06017 -0.00932 -0.00417 0.02879 2 1PX 0.14999 -0.01527 0.08323 0.24088 0.00974 3 1PY 0.11893 0.34632 0.09865 0.04801 0.04849 4 1PZ 0.25314 -0.15517 0.15874 0.30686 0.14804 5 2 H 1S 0.24400 -0.14796 0.10454 0.23687 0.10552 6 3 H 1S 0.18733 0.26319 0.05770 0.03532 0.03351 7 4 C 1S -0.28059 0.00131 0.02510 -0.01993 -0.01967 8 1PX 0.07034 -0.13007 -0.20770 -0.18664 -0.14015 9 1PY -0.16681 0.29733 -0.03787 -0.28599 0.05537 10 1PZ 0.11740 -0.23157 -0.13238 -0.16008 -0.07070 11 5 H 1S -0.25965 0.24388 0.13835 0.04714 0.10218 12 6 C 1S 0.28063 0.00144 0.02500 -0.01985 -0.01988 13 1PX -0.07054 -0.13045 -0.20757 -0.18632 -0.14037 14 1PY -0.16647 -0.29713 0.03825 0.28625 -0.05514 15 1PZ -0.11740 -0.23181 -0.13223 -0.16003 -0.07103 16 7 H 1S 0.25957 0.24402 0.13819 0.04724 0.10226 17 8 C 1S -0.23983 0.05999 -0.00915 -0.00424 0.02875 18 1PX -0.14977 -0.01570 0.08299 0.24078 0.00976 19 1PY 0.11944 -0.34612 -0.09875 -0.04839 -0.04961 20 1PZ -0.25297 -0.15553 0.15895 0.30688 0.14767 21 9 H 1S -0.24391 -0.14810 0.10477 0.23687 0.10506 22 10 H 1S -0.18748 0.26306 0.05767 0.03521 0.03427 23 11 C 1S 0.14376 0.01045 -0.00310 -0.02076 0.02203 24 1PX 0.03186 0.00564 0.20006 -0.10980 -0.11551 25 1PY -0.09358 -0.09585 -0.04446 -0.19087 0.56143 26 1PZ -0.04947 -0.13627 0.42629 -0.22201 -0.03022 27 12 H 1S 0.07768 -0.02115 0.28216 -0.07459 -0.25520 28 13 H 1S 0.12458 0.11924 -0.24213 0.19875 -0.17012 29 14 C 1S -0.14376 0.01023 -0.00299 -0.02071 0.02214 30 1PX -0.03181 0.00565 0.20030 -0.10972 -0.11597 31 1PY -0.09370 0.09557 0.04485 0.19073 -0.56134 32 1PZ 0.04997 -0.13620 0.42610 -0.22215 -0.02956 33 15 H 1S -0.12486 0.11898 -0.24205 0.19877 -0.17003 34 16 H 1S -0.07758 -0.02114 0.28217 -0.07453 -0.25521 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46230 -0.46104 -0.44021 -0.42924 1 1 C 1S -0.05070 0.00788 0.05256 -0.00579 0.01053 2 1PX 0.08770 0.31119 -0.11898 0.07444 -0.10547 3 1PY 0.48468 0.04641 0.01048 -0.33013 0.05623 4 1PZ -0.11739 -0.23099 -0.29092 0.03814 -0.23674 5 2 H 1S -0.18660 -0.09447 -0.19881 0.15915 -0.18414 6 3 H 1S 0.34735 0.08582 0.05213 -0.26990 0.06198 7 4 C 1S -0.06369 -0.02418 -0.06526 -0.04686 -0.02038 8 1PX -0.14293 0.28850 0.24646 0.04200 0.14750 9 1PY 0.00430 -0.18536 -0.02208 0.38707 0.00596 10 1PZ -0.20131 -0.27295 0.21105 -0.19888 0.13685 11 5 H 1S 0.12703 -0.05881 -0.27147 0.22312 -0.16141 12 6 C 1S 0.06367 -0.02201 0.06589 -0.04706 0.02017 13 1PX 0.14259 0.28069 -0.25587 0.04270 -0.14675 14 1PY 0.00380 0.18428 -0.02872 -0.38702 0.00480 15 1PZ 0.20137 -0.27935 -0.20237 -0.19798 -0.13819 16 7 H 1S -0.12684 -0.05008 0.27378 0.22184 0.16231 17 8 C 1S 0.05076 0.00619 -0.05283 -0.00565 -0.01049 18 1PX -0.08725 0.31466 0.10860 0.07408 0.10632 19 1PY 0.48470 -0.04629 0.01231 0.32970 0.05748 20 1PZ 0.11790 -0.22138 0.29851 0.03668 0.23670 21 9 H 1S 0.18677 -0.08798 0.20212 0.15787 0.18480 22 10 H 1S -0.34736 0.08406 -0.05549 -0.26949 -0.06312 23 11 C 1S 0.02239 -0.01004 -0.00091 -0.00358 -0.00035 24 1PX 0.00011 -0.30115 0.12374 -0.16826 -0.15881 25 1PY -0.00294 0.03432 0.00129 -0.10857 0.00079 26 1PZ 0.04532 0.19404 0.26669 0.04977 -0.37571 27 12 H 1S 0.03466 -0.02137 0.20576 0.00923 -0.28249 28 13 H 1S -0.02458 -0.09511 -0.19815 0.03093 0.27940 29 14 C 1S -0.02232 -0.01001 0.00127 -0.00354 0.00030 30 1PX -0.00042 -0.30533 -0.11445 -0.16858 0.15817 31 1PY -0.00412 -0.03386 0.00237 0.10874 0.00114 32 1PZ -0.04559 0.18488 -0.27275 0.04872 0.37600 33 15 H 1S 0.02435 -0.08818 0.20124 0.03172 -0.27957 34 16 H 1S -0.03526 -0.02862 -0.20495 0.00844 0.28236 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05718 0.04496 0.08131 0.01831 -0.04928 2 1PX -0.46753 0.03915 0.47971 -0.02965 -0.34800 3 1PY 0.15995 -0.03962 -0.14490 -0.00659 0.09839 4 1PZ 0.26473 0.04029 -0.28368 0.02114 0.17997 5 2 H 1S -0.00580 0.09711 -0.01212 0.07274 0.01735 6 3 H 1S 0.04126 -0.00906 -0.00711 0.00186 -0.02129 7 4 C 1S -0.00053 -0.00637 0.00427 -0.01677 -0.05370 8 1PX -0.20359 0.34354 -0.22921 0.34337 0.30368 9 1PY 0.03517 -0.02227 0.04745 -0.00937 -0.00303 10 1PZ 0.25157 -0.29882 0.20934 -0.29227 -0.29857 11 5 H 1S -0.05368 0.00712 0.03353 0.01101 0.00099 12 6 C 1S 0.00044 -0.00636 0.00423 0.01677 0.05366 13 1PX 0.20955 0.34009 -0.22860 -0.34394 -0.30374 14 1PY 0.03538 0.02139 -0.04724 -0.00919 -0.00276 15 1PZ -0.25665 -0.29439 0.20868 0.29269 0.29846 16 7 H 1S 0.05383 0.00617 0.03359 -0.01094 -0.00101 17 8 C 1S 0.05791 0.04397 0.08132 -0.01810 0.04926 18 1PX 0.46852 0.03125 0.47998 0.03079 0.34799 19 1PY 0.16017 0.03687 0.14449 -0.00626 0.09803 20 1PZ -0.26389 0.04474 -0.28347 -0.02186 -0.17976 21 9 H 1S 0.00745 0.09697 -0.01196 -0.07277 -0.01736 22 10 H 1S -0.04140 -0.00839 -0.00709 -0.00184 0.02127 23 11 C 1S -0.02618 -0.07488 -0.04545 0.07004 -0.05846 24 1PX -0.21401 0.47933 0.21484 -0.48703 0.34852 25 1PY 0.02370 0.09955 0.04212 -0.06995 0.05611 26 1PZ 0.10732 -0.18641 -0.09101 0.19670 -0.14626 27 12 H 1S -0.05223 -0.00954 -0.04844 -0.04303 -0.00085 28 13 H 1S -0.07592 -0.02298 -0.04274 -0.03141 0.00203 29 14 C 1S 0.02490 -0.07539 -0.04528 -0.07023 0.05854 30 1PX 0.22198 0.47526 0.21342 0.48731 -0.34843 31 1PY 0.02168 -0.10050 -0.04221 -0.07068 0.05655 32 1PZ -0.11049 -0.18503 -0.09067 -0.19719 0.14660 33 15 H 1S 0.07539 -0.02402 -0.04272 0.03117 -0.00191 34 16 H 1S 0.05220 -0.01064 -0.04867 0.04311 0.00072 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.03958 -0.14404 0.02886 -0.01907 0.14506 2 1PX 0.13020 0.22024 -0.00091 0.00925 -0.10945 3 1PY 0.22588 0.08902 0.00256 0.03994 -0.40390 4 1PZ 0.02710 0.31193 0.00525 -0.01828 0.08002 5 2 H 1S 0.07518 -0.20591 -0.01893 0.03883 -0.28606 6 3 H 1S -0.24694 0.04563 -0.02699 -0.02787 0.29842 7 4 C 1S -0.14335 0.07212 0.00659 0.02397 -0.24161 8 1PX 0.05753 0.29676 0.00668 0.00113 -0.07222 9 1PY 0.56917 0.06196 -0.03678 0.01783 -0.15061 10 1PZ 0.04753 0.29519 -0.00621 0.00469 -0.06962 11 5 H 1S -0.11077 0.31081 0.01429 -0.02095 0.16594 12 6 C 1S 0.14339 0.07211 -0.00586 0.02422 -0.24234 13 1PX -0.05675 0.29657 -0.00653 0.00122 -0.07234 14 1PY 0.56925 -0.06254 -0.03729 -0.01663 0.15077 15 1PZ -0.04721 0.29524 0.00648 0.00449 -0.06980 16 7 H 1S 0.11082 0.31076 -0.01473 -0.02058 0.16622 17 8 C 1S 0.03954 -0.14402 -0.02956 -0.01826 0.14550 18 1PX -0.12985 0.22007 0.00126 0.00915 -0.10931 19 1PY 0.22602 -0.08956 0.00131 -0.04004 0.40415 20 1PZ -0.02693 0.31187 -0.00574 -0.01832 0.07978 21 9 H 1S -0.07521 -0.20582 0.02013 0.03843 -0.28593 22 10 H 1S 0.24695 0.04553 0.02618 -0.02863 0.29823 23 11 C 1S 0.01089 0.00307 0.20478 -0.02775 0.01632 24 1PX -0.00021 -0.01139 -0.07038 -0.17084 -0.00042 25 1PY 0.02360 -0.00197 0.62777 0.01235 -0.01611 26 1PZ 0.00051 -0.00453 0.02008 -0.39972 -0.04764 27 12 H 1S 0.00904 0.00532 0.17124 0.40996 0.02790 28 13 H 1S 0.00332 -0.00750 0.16155 -0.36802 -0.06332 29 14 C 1S -0.01088 0.00310 -0.20551 -0.02207 0.01604 30 1PX 0.00025 -0.01146 0.06598 -0.17339 -0.00058 31 1PY 0.02360 0.00174 0.62707 -0.03023 0.01627 32 1PZ -0.00047 -0.00453 -0.03201 -0.39884 -0.04779 33 15 H 1S -0.00326 -0.00741 -0.17177 -0.36340 -0.06333 34 16 H 1S -0.00911 0.00543 -0.15966 0.41476 0.02810 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S -0.21337 0.16702 0.39974 0.00847 -0.18660 2 1PX 0.23212 0.01914 0.04591 -0.01080 -0.05097 3 1PY 0.03874 -0.11602 0.14259 0.01534 -0.36985 4 1PZ 0.34143 0.15108 0.14488 0.01122 0.00790 5 2 H 1S -0.20138 -0.31419 -0.32130 0.00290 0.02448 6 3 H 1S 0.14830 0.00142 -0.38444 -0.00021 0.43434 7 4 C 1S 0.35231 -0.34049 -0.00633 0.07357 -0.15120 8 1PX 0.24874 0.13150 -0.05831 -0.04251 -0.07855 9 1PY 0.03115 0.05518 -0.03321 0.00472 0.28477 10 1PZ 0.17399 0.15554 -0.08050 -0.07035 -0.10170 11 5 H 1S -0.04827 0.39980 -0.05167 -0.11403 -0.11062 12 6 C 1S -0.35189 0.34035 -0.00632 -0.07387 0.15169 13 1PX -0.24861 -0.13152 -0.05828 0.04255 0.07873 14 1PY 0.03128 0.05550 0.03322 0.00489 0.28423 15 1PZ -0.17398 -0.15561 -0.08056 0.07039 0.10159 16 7 H 1S 0.04789 -0.39976 -0.05178 0.11439 0.10992 17 8 C 1S 0.21319 -0.16690 0.39965 -0.00808 0.18657 18 1PX -0.23181 -0.01934 0.04570 0.01071 0.05072 19 1PY 0.03864 -0.11562 -0.14262 0.01522 -0.36968 20 1PZ -0.34158 -0.15110 0.14481 -0.01120 -0.00769 21 9 H 1S 0.20178 0.31399 -0.32129 -0.00314 -0.02486 22 10 H 1S -0.14878 -0.00124 -0.38427 -0.00013 -0.43409 23 11 C 1S 0.00709 -0.08893 0.09943 -0.47073 0.02699 24 1PX 0.01919 -0.03848 0.02247 -0.13201 -0.00490 25 1PY 0.00771 -0.02376 -0.06785 -0.03110 0.04020 26 1PZ -0.00268 -0.01450 -0.01958 -0.06250 -0.02914 27 12 H 1S -0.00313 0.07160 -0.07829 0.40779 0.02305 28 13 H 1S -0.00427 0.03595 -0.10369 0.25286 -0.01898 29 14 C 1S -0.00717 0.08890 0.09894 0.47082 -0.02682 30 1PX -0.01917 0.03853 0.02254 0.13207 0.00499 31 1PY 0.00767 -0.02379 0.06795 -0.03106 0.04036 32 1PZ 0.00285 0.01456 -0.01958 0.06225 0.02911 33 15 H 1S 0.00451 -0.03586 -0.10331 -0.25308 0.01886 34 16 H 1S 0.00305 -0.07165 -0.07812 -0.40773 -0.02325 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09222 0.00339 0.10178 0.31163 2 1PX -0.12660 -0.00366 0.04624 0.02336 3 1PY 0.14300 -0.02453 -0.01083 -0.08966 4 1PZ -0.22869 0.01160 0.05666 0.17354 5 2 H 1S 0.17204 -0.01867 -0.12806 -0.38427 6 3 H 1S -0.19876 0.02293 -0.06219 -0.10417 7 4 C 1S -0.29836 -0.01230 0.01780 0.06277 8 1PX 0.06788 -0.01109 -0.03840 -0.19795 9 1PY -0.24328 0.02400 0.01449 0.05221 10 1PZ 0.12810 -0.01456 -0.02846 -0.26129 11 5 H 1S 0.39634 -0.01196 -0.05117 -0.28377 12 6 C 1S -0.29808 0.01301 0.01725 -0.06279 13 1PX 0.06823 0.00948 -0.03860 0.19800 14 1PY 0.24365 0.02340 -0.01535 0.05186 15 1PZ 0.12830 0.01336 -0.02879 0.26136 16 7 H 1S 0.39643 0.00983 -0.05132 0.28379 17 8 C 1S 0.09256 0.00111 0.10158 -0.31173 18 1PX -0.12669 0.00562 0.04607 -0.02350 19 1PY -0.14335 -0.02421 0.01165 -0.08950 20 1PZ -0.22887 -0.00922 0.05706 -0.17364 21 9 H 1S 0.17205 0.01318 -0.12849 0.38440 22 10 H 1S -0.19952 -0.02583 -0.06111 0.10426 23 11 C 1S -0.04481 -0.11524 -0.35686 0.06491 24 1PX -0.00373 0.16268 -0.05567 -0.01032 25 1PY 0.03317 0.00069 0.27305 -0.01629 26 1PZ 0.00737 0.45219 0.03770 0.00119 27 12 H 1S 0.04066 -0.26399 0.33712 -0.05614 28 13 H 1S 0.04538 0.43423 0.36510 -0.05677 29 14 C 1S -0.04521 0.10002 -0.36143 -0.06462 30 1PX -0.00380 -0.16511 -0.04893 0.01037 31 1PY -0.03315 -0.01127 -0.27272 -0.01608 32 1PZ 0.00755 -0.44997 0.05725 -0.00116 33 15 H 1S 0.04573 -0.41828 0.38320 0.05651 34 16 H 1S 0.04088 0.27792 0.32561 0.05580 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03121 0.98516 3 1PY 0.03046 -0.00287 1.08815 4 1PZ 0.03545 0.02438 -0.04795 1.07111 5 2 H 1S 0.55215 0.24657 -0.30680 0.70768 0.85080 6 3 H 1S 0.55286 0.07324 0.80672 -0.10542 -0.00634 7 4 C 1S 0.29853 -0.33420 -0.25584 -0.27040 0.00167 8 1PX 0.36427 0.19593 -0.34416 -0.51673 -0.02994 9 1PY 0.23855 -0.30665 -0.06605 -0.18047 -0.00605 10 1PZ 0.25177 -0.62778 -0.12737 0.07679 0.00069 11 5 H 1S -0.01269 0.01420 0.00700 0.02011 0.07759 12 6 C 1S -0.00276 0.00242 0.01311 -0.00890 -0.01652 13 1PX 0.00708 0.00221 -0.01876 0.01475 0.03881 14 1PY -0.00748 0.02566 0.01551 0.00068 -0.01710 15 1PZ -0.01580 0.02081 0.00113 -0.01487 -0.03439 16 7 H 1S 0.03982 -0.05915 -0.02663 -0.02000 0.00759 17 8 C 1S -0.03375 -0.04135 0.02947 0.01851 0.00453 18 1PX -0.04143 -0.22933 0.07239 0.12803 0.00088 19 1PY -0.02944 -0.07211 0.02696 0.04454 0.01641 20 1PZ 0.01851 0.12784 -0.04462 -0.11503 0.00242 21 9 H 1S 0.00452 0.00085 -0.01640 0.00240 0.04881 22 10 H 1S 0.01342 0.01321 -0.00996 -0.00218 0.00060 23 11 C 1S -0.00427 0.00869 0.00408 -0.01255 -0.00851 24 1PX 0.03245 0.00862 -0.00736 0.01816 0.05384 25 1PY 0.00089 -0.02250 0.01019 0.01454 0.00731 26 1PZ -0.01398 -0.00304 0.00281 -0.00977 -0.01921 27 12 H 1S 0.00895 0.03433 -0.01417 -0.02077 0.00585 28 13 H 1S 0.00884 0.03346 -0.01345 -0.01844 0.00253 29 14 C 1S 0.01377 0.10903 -0.04833 -0.06674 0.00530 30 1PX -0.13455 -0.39961 0.14923 0.22202 -0.02221 31 1PY 0.01953 0.08605 -0.01747 -0.05007 -0.00135 32 1PZ 0.04811 0.17392 -0.05813 -0.09434 0.01233 33 15 H 1S 0.00665 0.01384 -0.00272 -0.01076 0.00108 34 16 H 1S -0.00043 0.02491 -0.00041 -0.01254 0.00605 6 7 8 9 10 6 3 H 1S 0.86535 7 4 C 1S -0.01343 1.10056 8 1PX -0.01605 -0.05277 1.00953 9 1PY -0.00251 0.02903 -0.02694 0.99314 10 1PZ -0.00265 -0.03459 0.00520 -0.02305 1.05071 11 5 H 1S -0.01992 0.56719 -0.42528 0.38045 -0.56405 12 6 C 1S 0.04892 0.28491 -0.01687 -0.48757 0.03076 13 1PX -0.00304 -0.01629 0.36986 0.01302 -0.24247 14 1PY 0.06705 0.48757 -0.01415 -0.64803 0.01645 15 1PZ 0.00972 0.03101 -0.24243 -0.01660 0.31146 16 7 H 1S -0.01274 -0.01954 0.00767 0.01994 -0.01000 17 8 C 1S 0.01343 -0.00276 0.00709 0.00748 -0.01580 18 1PX 0.01324 0.00241 0.00220 -0.02565 0.02079 19 1PY 0.00995 -0.01311 0.01876 0.01554 -0.00114 20 1PZ -0.00218 -0.00891 0.01478 -0.00070 -0.01488 21 9 H 1S 0.00060 -0.01652 0.03884 0.01706 -0.03440 22 10 H 1S 0.00219 0.04892 -0.00313 -0.06705 0.00971 23 11 C 1S 0.00903 -0.00624 -0.03933 0.00581 0.02949 24 1PX 0.00545 0.01331 0.21628 -0.02331 -0.17264 25 1PY 0.01367 0.00012 0.02919 -0.00577 -0.02452 26 1PZ -0.00215 -0.00547 -0.08621 0.01112 0.06736 27 12 H 1S -0.00196 0.00203 0.00865 -0.00212 -0.00719 28 13 H 1S -0.00233 0.00161 0.00247 0.00098 -0.00104 29 14 C 1S -0.00498 -0.00182 -0.02100 0.00429 0.02367 30 1PX 0.00255 0.00220 -0.00774 -0.00047 0.01325 31 1PY 0.00106 -0.00068 -0.02386 0.00600 0.02094 32 1PZ -0.00026 0.00572 -0.00274 0.00785 0.00326 33 15 H 1S 0.00617 0.00072 -0.02818 0.00429 0.02074 34 16 H 1S 0.00681 0.00802 -0.03166 0.00797 0.03357 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10056 13 1PX 0.00764 -0.05278 1.00958 14 1PY -0.01994 -0.02895 0.02692 0.99303 15 1PZ -0.01001 -0.03463 0.00526 0.02303 1.05070 16 7 H 1S -0.01511 0.56719 -0.42567 -0.37967 -0.56428 17 8 C 1S 0.03982 0.29854 0.36391 -0.23913 0.25176 18 1PX -0.05908 -0.33377 0.19705 0.30656 -0.62747 19 1PY 0.02673 0.25643 0.34411 -0.06703 0.12817 20 1PZ -0.02002 -0.27035 -0.51633 0.18111 0.07672 21 9 H 1S 0.00759 0.00167 -0.02994 0.00609 0.00068 22 10 H 1S -0.01274 -0.01343 -0.01603 0.00252 -0.00266 23 11 C 1S 0.00346 -0.00181 -0.02102 -0.00428 0.02366 24 1PX -0.00330 0.00221 -0.00766 0.00050 0.01320 25 1PY -0.00006 0.00068 0.02390 0.00597 -0.02096 26 1PZ 0.00160 0.00570 -0.00272 -0.00784 0.00324 27 12 H 1S 0.00247 0.00801 -0.03158 -0.00793 0.03348 28 13 H 1S 0.00308 0.00071 -0.02828 -0.00428 0.02082 29 14 C 1S 0.00421 -0.00625 -0.03936 -0.00577 0.02949 30 1PX -0.02529 0.01330 0.21612 0.02310 -0.17244 31 1PY 0.00144 -0.00013 -0.02948 -0.00579 0.02474 32 1PZ 0.00862 -0.00549 -0.08632 -0.01106 0.06740 33 15 H 1S 0.00670 0.00161 0.00248 -0.00098 -0.00104 34 16 H 1S 0.00015 0.00204 0.00866 0.00211 -0.00720 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12397 18 1PX 0.01418 0.03117 0.98521 19 1PY -0.00704 -0.03051 0.00298 1.08810 20 1PZ 0.02011 0.03543 0.02438 0.04792 1.07119 21 9 H 1S 0.07758 0.55218 0.24683 0.30607 0.70788 22 10 H 1S -0.01992 0.55285 0.07227 -0.80675 -0.10590 23 11 C 1S 0.00421 0.01372 0.10902 0.04820 -0.06665 24 1PX -0.02533 -0.13455 -0.40008 -0.14894 0.22190 25 1PY -0.00141 -0.01935 -0.08559 -0.01722 0.04976 26 1PZ 0.00860 0.04797 0.17367 0.05781 -0.09411 27 12 H 1S 0.00015 -0.00043 0.02489 0.00039 -0.01251 28 13 H 1S 0.00669 0.00666 0.01391 0.00270 -0.01080 29 14 C 1S 0.00347 -0.00427 0.00868 -0.00408 -0.01253 30 1PX -0.00330 0.03244 0.00870 0.00738 0.01815 31 1PY 0.00007 -0.00094 0.02250 0.01016 -0.01456 32 1PZ 0.00161 -0.01397 -0.00301 -0.00281 -0.00980 33 15 H 1S 0.00308 0.00880 0.03336 0.01337 -0.01838 34 16 H 1S 0.00248 0.00899 0.03449 0.01419 -0.02082 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S -0.00634 0.86534 23 11 C 1S 0.00530 -0.00498 1.11900 24 1PX -0.02224 0.00258 0.01110 1.02284 25 1PY 0.00136 -0.00106 -0.05838 -0.00962 1.02277 26 1PZ 0.01234 -0.00024 -0.00604 0.03900 0.00817 27 12 H 1S 0.00612 0.00681 0.55472 0.38343 -0.39840 28 13 H 1S 0.00103 0.00619 0.55446 -0.14417 -0.39686 29 14 C 1S -0.00851 0.00903 0.30559 -0.07389 0.49436 30 1PX 0.05382 0.00541 -0.07411 0.66169 0.05121 31 1PY -0.00738 -0.01366 -0.49428 -0.05240 -0.64641 32 1PZ -0.01926 -0.00213 0.03055 -0.22481 -0.01956 33 15 H 1S 0.00253 -0.00232 -0.00744 0.01683 -0.01203 34 16 H 1S 0.00584 -0.00198 -0.00972 0.01907 -0.01502 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.59560 0.86256 28 13 H 1S -0.69494 -0.01059 0.85614 29 14 C 1S 0.03001 -0.00970 -0.00746 1.11900 30 1PX -0.22447 0.01898 0.01687 0.01111 1.02284 31 1PY 0.02062 0.01499 0.01202 0.05836 0.00967 32 1PZ 0.19346 -0.01897 0.00262 -0.00609 0.03903 33 15 H 1S 0.00266 0.07694 -0.02617 0.55441 -0.14428 34 16 H 1S -0.01896 -0.02606 0.07690 0.55473 0.38420 31 32 33 34 31 1PY 1.02274 32 1PZ -0.00812 1.11573 33 15 H 1S 0.39616 -0.69537 0.85616 34 16 H 1S 0.39880 0.59479 -0.01057 0.86254 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98516 3 1PY 0.00000 0.00000 1.08815 4 1PZ 0.00000 0.00000 0.00000 1.07111 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86535 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00953 9 1PY 0.00000 0.00000 0.00000 0.99314 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00958 14 1PY 0.00000 0.00000 0.00000 0.99303 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98521 19 1PY 0.00000 0.00000 0.00000 1.08810 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07119 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02284 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.86256 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02284 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85616 34 16 H 1S 0.00000 0.00000 0.00000 0.86254 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98516 3 1PY 1.08815 4 1PZ 1.07111 5 2 H 1S 0.85080 6 3 H 1S 0.86535 7 4 C 1S 1.10056 8 1PX 1.00953 9 1PY 0.99314 10 1PZ 1.05071 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00958 14 1PY 0.99303 15 1PZ 1.05070 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98521 19 1PY 1.08810 20 1PZ 1.07119 21 9 H 1S 0.85080 22 10 H 1S 0.86534 23 11 C 1S 1.11900 24 1PX 1.02284 25 1PY 1.02277 26 1PZ 1.11572 27 12 H 1S 0.86256 28 13 H 1S 0.85614 29 14 C 1S 1.11900 30 1PX 1.02284 31 1PY 1.02274 32 1PZ 1.11573 33 15 H 1S 0.85616 34 16 H 1S 0.86254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268380 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850800 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865348 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153942 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862496 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153870 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862502 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268471 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850797 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865344 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280339 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862563 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856142 0.000000 0.000000 0.000000 14 C 0.000000 4.280302 0.000000 0.000000 15 H 0.000000 0.000000 0.856161 0.000000 16 H 0.000000 0.000000 0.000000 0.862544 Mulliken charges: 1 1 C -0.268380 2 H 0.149200 3 H 0.134652 4 C -0.153942 5 H 0.137504 6 C -0.153870 7 H 0.137498 8 C -0.268471 9 H 0.149203 10 H 0.134656 11 C -0.280339 12 H 0.137437 13 H 0.143858 14 C -0.280302 15 H 0.143839 16 H 0.137456 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015472 4 C -0.016438 6 C -0.016372 8 C 0.015388 11 C 0.000957 14 C 0.000993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0001 Z= 0.1478 Tot= 0.5518 N-N= 1.440465727721D+02 E-N=-2.461431700978D+02 KE=-2.102708061964D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057654 -1.075200 2 O -0.952674 -0.971441 3 O -0.926221 -0.941264 4 O -0.805964 -0.818324 5 O -0.751841 -0.777571 6 O -0.656495 -0.680202 7 O -0.619258 -0.613085 8 O -0.588248 -0.586482 9 O -0.530472 -0.499587 10 O -0.512346 -0.489809 11 O -0.501744 -0.505153 12 O -0.462298 -0.453836 13 O -0.461040 -0.480572 14 O -0.440212 -0.447709 15 O -0.429244 -0.457712 16 O -0.327549 -0.360865 17 O -0.325327 -0.354729 18 V 0.017323 -0.260071 19 V 0.030669 -0.254564 20 V 0.098265 -0.218328 21 V 0.184952 -0.168042 22 V 0.193661 -0.188138 23 V 0.209705 -0.151719 24 V 0.210096 -0.237051 25 V 0.216293 -0.211593 26 V 0.218233 -0.178877 27 V 0.224918 -0.243719 28 V 0.229018 -0.244548 29 V 0.234961 -0.245852 30 V 0.238254 -0.189006 31 V 0.239731 -0.207075 32 V 0.244455 -0.201761 33 V 0.244619 -0.228593 34 V 0.249275 -0.209639 Total kinetic energy from orbitals=-2.102708061964D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C6H10|SH5214|02-Mar-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.1418833835,-1.8416956 58,-0.0030066012|H,-1.3699541039,-1.4108036638,0.9669282151|H,-1.46435 88075,-2.8696518977,-0.1023706474|C,-0.1471419042,-1.3287352898,-0.809 8936664|H,0.3193334731,-1.9559099585,-1.5691298224|C,0.1298295038,0.05 48510038,-0.8212158434|H,0.799303208,0.4421207825,-1.588822444|C,-0.58 80068099,0.9238628677,-0.0254314954|H,-0.9611680353,0.629415871,0.9505 193806|H,-0.4902448375,1.9950313796,-0.1421217641|C,-2.5366475841,0.57 40343734,-0.7692132246|H,-2.9377767336,1.2269814078,-0.0042346176|H,-2 .2764051496,1.0784182235,-1.6919682119|C,-2.8075108062,-0.7808617527,- 0.7591805436|H,-2.7631974413,-1.3596513592,-1.673868382|H,-3.427562348 3,-1.2183536495,0.0132176684||Version=EM64W-G09RevD.01|State=1-A|HF=0. 1128602|RMSD=7.313e-009|RMSF=1.106e-005|Dipole=-0.2046004,0.0413412,0. 0597046|PG=C01 [X(C6H10)]||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 10:48:04 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\zz transition states\exercise 1\butadiene_ethene_TS_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1418833835,-1.841695658,-0.0030066012 H,0,-1.3699541039,-1.4108036638,0.9669282151 H,0,-1.4643588075,-2.8696518977,-0.1023706474 C,0,-0.1471419042,-1.3287352898,-0.8098936664 H,0,0.3193334731,-1.9559099585,-1.5691298224 C,0,0.1298295038,0.0548510038,-0.8212158434 H,0,0.799303208,0.4421207825,-1.588822444 C,0,-0.5880068099,0.9238628677,-0.0254314954 H,0,-0.9611680353,0.629415871,0.9505193806 H,0,-0.4902448375,1.9950313796,-0.1421217641 C,0,-2.5366475841,0.5740343734,-0.7692132246 H,0,-2.9377767336,1.2269814078,-0.0042346176 H,0,-2.2764051496,1.0784182235,-1.6919682119 C,0,-2.8075108062,-0.7808617527,-0.7591805436 H,0,-2.7631974413,-1.3596513592,-1.673868382 H,0,-3.4275623483,-1.2183536495,0.0132176684 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1146 calculate D2E/DX2 analytically ! ! R5 R(2,16) 2.276 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1149 calculate D2E/DX2 analytically ! ! R13 R(9,12) 2.275 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3637 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7635 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 87.4146 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9582 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 102.0657 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.9187 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 81.3212 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.1404 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.713 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.3418 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 118.341 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 120.7177 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 120.138 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 121.7712 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 120.9538 calculate D2E/DX2 analytically ! ! A16 A(6,8,11) 99.9241 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 113.3638 calculate D2E/DX2 analytically ! ! A18 A(9,8,11) 87.3969 calculate D2E/DX2 analytically ! ! A19 A(10,8,11) 102.0691 calculate D2E/DX2 analytically ! ! A20 A(8,9,12) 81.38 calculate D2E/DX2 analytically ! ! A21 A(8,11,12) 89.6062 calculate D2E/DX2 analytically ! ! A22 A(8,11,13) 90.0691 calculate D2E/DX2 analytically ! ! A23 A(8,11,14) 109.893 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.2051 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 120.9009 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 120.6516 calculate D2E/DX2 analytically ! ! A27 A(9,12,11) 79.4106 calculate D2E/DX2 analytically ! ! A28 A(1,14,11) 109.8838 calculate D2E/DX2 analytically ! ! A29 A(1,14,15) 90.0964 calculate D2E/DX2 analytically ! ! A30 A(1,14,16) 89.6147 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 120.6463 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 120.9052 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.1951 calculate D2E/DX2 analytically ! ! A34 A(2,16,14) 79.3613 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,16) -79.3471 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 122.7528 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,16) 22.6833 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 156.9573 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -33.4859 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.7074 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 170.2641 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,5) -109.9239 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,6) 59.6329 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,11) 69.6817 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -167.4533 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -53.2583 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,11) -176.9721 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -54.1071 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 60.0879 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,11) -52.1247 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 70.7403 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -175.0647 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,14) -49.9511 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) -169.7346 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) 0.0156 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) 0.0061 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,8) 169.7563 calculate D2E/DX2 analytically ! ! D24 D(4,6,8,9) 33.4815 calculate D2E/DX2 analytically ! ! D25 D(4,6,8,10) -170.2587 calculate D2E/DX2 analytically ! ! D26 D(4,6,8,11) -59.6212 calculate D2E/DX2 analytically ! ! D27 D(7,6,8,9) -156.9519 calculate D2E/DX2 analytically ! ! D28 D(7,6,8,10) -0.6921 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,11) 109.9454 calculate D2E/DX2 analytically ! ! D30 D(6,8,9,12) -122.7182 calculate D2E/DX2 analytically ! ! D31 D(10,8,9,12) 79.3736 calculate D2E/DX2 analytically ! ! D32 D(11,8,9,12) -22.6527 calculate D2E/DX2 analytically ! ! D33 D(6,8,11,12) 174.9498 calculate D2E/DX2 analytically ! ! D34 D(6,8,11,13) -70.8451 calculate D2E/DX2 analytically ! ! D35 D(6,8,11,14) 52.016 calculate D2E/DX2 analytically ! ! D36 D(9,8,11,12) 53.1384 calculate D2E/DX2 analytically ! ! D37 D(9,8,11,13) 167.3436 calculate D2E/DX2 analytically ! ! D38 D(9,8,11,14) -69.7953 calculate D2E/DX2 analytically ! ! D39 D(10,8,11,12) -60.2042 calculate D2E/DX2 analytically ! ! D40 D(10,8,11,13) 54.0009 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,14) 176.862 calculate D2E/DX2 analytically ! ! D42 D(8,9,12,11) 49.863 calculate D2E/DX2 analytically ! ! D43 D(8,11,12,9) -22.8294 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,9) -112.7281 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,9) 90.2774 calculate D2E/DX2 analytically ! ! D46 D(8,11,14,1) 0.0626 calculate D2E/DX2 analytically ! ! D47 D(8,11,14,15) -102.4332 calculate D2E/DX2 analytically ! ! D48 D(8,11,14,16) 102.0776 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,1) -101.9459 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,15) 155.5583 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,16) 0.0692 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,1) 102.5327 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,15) 0.0369 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,16) -155.4523 calculate D2E/DX2 analytically ! ! D55 D(1,14,16,2) 22.8607 calculate D2E/DX2 analytically ! ! D56 D(11,14,16,2) -90.2418 calculate D2E/DX2 analytically ! ! D57 D(15,14,16,2) 112.7932 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141883 -1.841696 -0.003007 2 1 0 -1.369954 -1.410804 0.966928 3 1 0 -1.464359 -2.869652 -0.102371 4 6 0 -0.147142 -1.328735 -0.809894 5 1 0 0.319333 -1.955910 -1.569130 6 6 0 0.129830 0.054851 -0.821216 7 1 0 0.799303 0.442121 -1.588822 8 6 0 -0.588007 0.923863 -0.025431 9 1 0 -0.961168 0.629416 0.950519 10 1 0 -0.490245 1.995031 -0.142122 11 6 0 -2.536648 0.574034 -0.769213 12 1 0 -2.937777 1.226981 -0.004235 13 1 0 -2.276405 1.078418 -1.691968 14 6 0 -2.807511 -0.780862 -0.759181 15 1 0 -2.763197 -1.359651 -1.673868 16 1 0 -3.427562 -1.218354 0.013218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085568 0.000000 3 H 1.081923 1.811229 0.000000 4 C 1.379748 2.158495 2.147108 0.000000 5 H 2.144981 3.095549 2.483519 1.089673 0.000000 6 C 2.425615 2.755894 3.407476 1.411082 2.153705 7 H 3.390993 3.830257 4.278030 2.153699 2.445672 8 C 2.820567 2.654597 3.894184 2.425684 3.391071 9 H 2.654856 2.080834 3.688530 2.756093 3.830434 10 H 3.894157 3.688305 4.961413 3.407501 4.278049 11 C 2.892783 2.883564 3.667895 3.054820 3.898347 12 H 3.555561 3.218561 4.354652 3.868904 4.815440 13 H 3.559044 3.753346 4.332839 3.332597 3.995009 14 C 2.114588 2.332991 2.568755 2.716671 3.437137 15 H 2.377563 2.986227 2.537063 2.755205 3.141415 16 H 2.369208 2.276039 2.567940 3.383911 4.133647 6 7 8 9 10 6 C 0.000000 7 H 1.089676 0.000000 8 C 1.379762 2.144970 0.000000 9 H 2.158575 3.095577 1.085554 0.000000 10 H 2.147082 2.483427 1.081932 1.811226 0.000000 11 C 2.717049 3.437692 2.114898 2.332956 2.569093 12 H 3.384015 4.134331 2.369335 2.274999 2.568915 13 H 2.756060 3.142530 2.377377 2.985664 2.536252 14 C 3.054543 3.897833 2.893211 2.884604 3.668251 15 H 3.331282 3.993122 3.558544 3.753813 4.332027 16 H 3.869414 4.815610 3.557198 3.221162 4.356353 11 12 13 14 15 11 C 0.000000 12 H 1.082791 0.000000 13 H 1.083331 1.818771 0.000000 14 C 1.381742 2.149034 2.146879 0.000000 15 H 2.146827 3.083638 2.486258 1.083335 0.000000 16 H 2.149089 2.493964 3.083502 1.082803 1.818682 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378695 1.410338 0.509942 2 1 0 -0.063468 1.039974 1.480468 3 1 0 -0.264436 2.480721 0.401389 4 6 0 -1.259760 0.706362 -0.284947 5 1 0 -1.845626 1.224192 -1.043894 6 6 0 -1.260604 -0.704719 -0.285280 7 1 0 -1.847015 -1.221479 -1.044539 8 6 0 -0.380634 -1.410228 0.509487 9 1 0 -0.065072 -1.040860 1.480268 10 1 0 -0.267684 -2.480691 0.400281 11 6 0 1.456229 -0.691619 -0.253617 12 1 0 1.983102 -1.247466 0.511808 13 1 0 1.292890 -1.244346 -1.170906 14 6 0 1.456690 0.690123 -0.254343 15 1 0 1.293120 1.241911 -1.172161 16 1 0 1.984841 1.246497 0.509834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990417 3.8662433 2.4556580 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.715630666934 2.665152798375 0.963651109793 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.119937962898 1.965266124607 2.797678854309 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.499712369500 4.687882558990 0.758514892047 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.380600727768 1.334831341949 -0.538472717613 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.487727337489 2.313388521182 -1.972673571051 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.382197119848 -1.331726619883 -0.539100193851 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.490352662067 -2.308260341214 -1.973892841002 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.719294687348 -2.664944336283 0.962790911621 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.122968773150 -1.966939492506 2.797301487688 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.505850243475 -4.687827497373 0.756422278589 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.751873201847 -1.306969991746 -0.479266596793 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.747520617745 -2.357368266139 0.967176337235 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.443208019208 -2.351473143455 -2.212691521446 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.752745474906 1.304143534886 -0.480639057148 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.443642546344 2.346872492373 -2.215063086687 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.750805316154 2.355538679755 0.963446434268 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0465727721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\zz transition states\exercise 1\butadiene_ethene_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860218929 A.U. after 2 cycles NFock= 1 Conv=0.40D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.97D-08 Max=1.95D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.65D-09 Max=6.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46230 -0.46104 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34940 -0.08919 -0.47056 0.36872 0.04123 2 1PX -0.04155 0.11785 0.05607 0.05848 -0.16479 3 1PY -0.09842 0.03973 -0.01117 0.08490 -0.02302 4 1PZ -0.05788 0.03544 0.05757 0.12104 -0.05063 5 2 H 1S 0.16153 -0.00772 -0.17521 0.23629 -0.03395 6 3 H 1S 0.12147 -0.01624 -0.22679 0.21655 -0.00743 7 4 C 1S 0.42083 -0.30392 -0.28788 -0.26957 0.18323 8 1PX 0.08915 0.01591 -0.08324 0.15001 -0.01602 9 1PY -0.06857 0.06947 -0.20458 0.20386 0.12104 10 1PZ 0.05898 -0.01159 -0.06473 0.17744 0.00872 11 5 H 1S 0.13874 -0.12358 -0.13521 -0.18303 0.11912 12 6 C 1S 0.42078 -0.30405 0.28781 -0.26965 -0.18308 13 1PX 0.08919 0.01579 0.08297 0.14974 0.01605 14 1PY 0.06847 -0.06939 -0.20475 -0.20408 0.12120 15 1PZ 0.05901 -0.01165 0.06468 0.17734 -0.00870 16 7 H 1S 0.13873 -0.12364 0.13518 -0.18307 -0.11905 17 8 C 1S 0.34930 -0.08943 0.47061 0.36866 -0.04143 18 1PX -0.04141 0.11779 -0.05601 0.05843 0.16473 19 1PY 0.09849 -0.03990 -0.01107 -0.08502 -0.02312 20 1PZ -0.05783 0.03549 -0.05756 0.12101 0.05072 21 9 H 1S 0.16148 -0.00780 0.17528 0.23629 0.03396 22 10 H 1S 0.12143 -0.01635 0.22682 0.21651 0.00726 23 11 C 1S 0.27700 0.50618 0.11948 -0.12788 0.40904 24 1PX -0.04589 0.04491 -0.03284 -0.05741 0.03686 25 1PY 0.06289 0.14402 -0.08510 -0.08314 -0.27845 26 1PZ 0.01252 -0.00517 0.01093 0.06220 -0.00303 27 12 H 1S 0.11320 0.21067 0.07937 -0.01895 0.28972 28 13 H 1S 0.11889 0.19664 0.08213 -0.05933 0.27198 29 14 C 1S 0.27704 0.50622 -0.11919 -0.12806 -0.40898 30 1PX -0.04595 0.04482 0.03280 -0.05734 -0.03707 31 1PY -0.06282 -0.14403 -0.08521 0.08312 -0.27845 32 1PZ 0.01259 -0.00504 -0.01092 0.06218 0.00337 33 15 H 1S 0.11893 0.19665 -0.08198 -0.05949 -0.27196 34 16 H 1S 0.11319 0.21071 -0.07926 -0.01910 -0.28972 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S 0.23975 0.06017 -0.00932 -0.00417 0.02879 2 1PX 0.14999 -0.01527 0.08323 0.24088 0.00974 3 1PY 0.11893 0.34632 0.09865 0.04801 0.04849 4 1PZ 0.25314 -0.15517 0.15874 0.30686 0.14804 5 2 H 1S 0.24400 -0.14796 0.10454 0.23687 0.10552 6 3 H 1S 0.18733 0.26319 0.05770 0.03532 0.03351 7 4 C 1S -0.28059 0.00131 0.02510 -0.01993 -0.01967 8 1PX 0.07034 -0.13007 -0.20770 -0.18664 -0.14015 9 1PY -0.16681 0.29733 -0.03787 -0.28599 0.05537 10 1PZ 0.11740 -0.23157 -0.13238 -0.16008 -0.07070 11 5 H 1S -0.25965 0.24388 0.13835 0.04714 0.10218 12 6 C 1S 0.28063 0.00144 0.02500 -0.01985 -0.01988 13 1PX -0.07054 -0.13045 -0.20757 -0.18632 -0.14037 14 1PY -0.16647 -0.29713 0.03825 0.28625 -0.05514 15 1PZ -0.11740 -0.23181 -0.13223 -0.16003 -0.07103 16 7 H 1S 0.25957 0.24402 0.13819 0.04724 0.10226 17 8 C 1S -0.23983 0.05999 -0.00915 -0.00424 0.02875 18 1PX -0.14977 -0.01570 0.08299 0.24078 0.00976 19 1PY 0.11944 -0.34612 -0.09875 -0.04839 -0.04961 20 1PZ -0.25297 -0.15553 0.15895 0.30688 0.14767 21 9 H 1S -0.24391 -0.14810 0.10477 0.23687 0.10506 22 10 H 1S -0.18748 0.26306 0.05767 0.03521 0.03427 23 11 C 1S 0.14376 0.01045 -0.00310 -0.02076 0.02203 24 1PX 0.03186 0.00564 0.20006 -0.10980 -0.11551 25 1PY -0.09358 -0.09585 -0.04446 -0.19087 0.56143 26 1PZ -0.04947 -0.13627 0.42629 -0.22201 -0.03022 27 12 H 1S 0.07768 -0.02115 0.28216 -0.07459 -0.25520 28 13 H 1S 0.12458 0.11924 -0.24213 0.19875 -0.17012 29 14 C 1S -0.14376 0.01023 -0.00299 -0.02071 0.02214 30 1PX -0.03181 0.00565 0.20030 -0.10972 -0.11597 31 1PY -0.09370 0.09557 0.04485 0.19073 -0.56134 32 1PZ 0.04997 -0.13620 0.42610 -0.22215 -0.02956 33 15 H 1S -0.12486 0.11898 -0.24205 0.19877 -0.17003 34 16 H 1S -0.07758 -0.02114 0.28217 -0.07453 -0.25521 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46230 -0.46104 -0.44021 -0.42924 1 1 C 1S -0.05070 0.00788 0.05256 -0.00579 0.01053 2 1PX 0.08770 0.31119 -0.11898 0.07444 -0.10547 3 1PY 0.48468 0.04641 0.01048 -0.33013 0.05623 4 1PZ -0.11739 -0.23099 -0.29092 0.03814 -0.23674 5 2 H 1S -0.18660 -0.09447 -0.19881 0.15915 -0.18414 6 3 H 1S 0.34735 0.08582 0.05213 -0.26990 0.06198 7 4 C 1S -0.06369 -0.02418 -0.06526 -0.04686 -0.02038 8 1PX -0.14293 0.28850 0.24646 0.04200 0.14750 9 1PY 0.00430 -0.18536 -0.02208 0.38707 0.00596 10 1PZ -0.20131 -0.27295 0.21105 -0.19888 0.13685 11 5 H 1S 0.12703 -0.05881 -0.27147 0.22312 -0.16141 12 6 C 1S 0.06367 -0.02201 0.06589 -0.04706 0.02017 13 1PX 0.14259 0.28069 -0.25587 0.04270 -0.14675 14 1PY 0.00380 0.18428 -0.02872 -0.38702 0.00480 15 1PZ 0.20137 -0.27935 -0.20237 -0.19798 -0.13819 16 7 H 1S -0.12684 -0.05008 0.27378 0.22184 0.16231 17 8 C 1S 0.05076 0.00619 -0.05283 -0.00565 -0.01049 18 1PX -0.08725 0.31466 0.10860 0.07408 0.10632 19 1PY 0.48470 -0.04629 0.01231 0.32970 0.05748 20 1PZ 0.11790 -0.22138 0.29851 0.03668 0.23670 21 9 H 1S 0.18677 -0.08798 0.20212 0.15787 0.18480 22 10 H 1S -0.34736 0.08406 -0.05549 -0.26949 -0.06312 23 11 C 1S 0.02239 -0.01004 -0.00091 -0.00358 -0.00035 24 1PX 0.00011 -0.30115 0.12374 -0.16826 -0.15881 25 1PY -0.00294 0.03432 0.00129 -0.10857 0.00079 26 1PZ 0.04532 0.19404 0.26669 0.04977 -0.37571 27 12 H 1S 0.03466 -0.02137 0.20576 0.00923 -0.28249 28 13 H 1S -0.02458 -0.09511 -0.19815 0.03093 0.27940 29 14 C 1S -0.02232 -0.01001 0.00127 -0.00354 0.00030 30 1PX -0.00042 -0.30533 -0.11445 -0.16858 0.15817 31 1PY -0.00412 -0.03386 0.00237 0.10874 0.00114 32 1PZ -0.04559 0.18488 -0.27275 0.04872 0.37600 33 15 H 1S 0.02435 -0.08818 0.20124 0.03172 -0.27957 34 16 H 1S -0.03526 -0.02862 -0.20495 0.00844 0.28236 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05718 0.04496 0.08131 0.01831 -0.04928 2 1PX -0.46753 0.03915 0.47971 -0.02965 -0.34800 3 1PY 0.15995 -0.03962 -0.14490 -0.00659 0.09839 4 1PZ 0.26473 0.04029 -0.28368 0.02114 0.17997 5 2 H 1S -0.00580 0.09711 -0.01212 0.07274 0.01735 6 3 H 1S 0.04126 -0.00906 -0.00711 0.00186 -0.02129 7 4 C 1S -0.00053 -0.00637 0.00427 -0.01677 -0.05370 8 1PX -0.20359 0.34354 -0.22921 0.34337 0.30368 9 1PY 0.03517 -0.02227 0.04745 -0.00937 -0.00303 10 1PZ 0.25157 -0.29882 0.20934 -0.29227 -0.29857 11 5 H 1S -0.05368 0.00712 0.03353 0.01101 0.00099 12 6 C 1S 0.00044 -0.00636 0.00423 0.01677 0.05366 13 1PX 0.20955 0.34009 -0.22860 -0.34394 -0.30374 14 1PY 0.03538 0.02139 -0.04724 -0.00919 -0.00276 15 1PZ -0.25665 -0.29439 0.20868 0.29269 0.29846 16 7 H 1S 0.05383 0.00617 0.03359 -0.01094 -0.00101 17 8 C 1S 0.05791 0.04397 0.08132 -0.01810 0.04926 18 1PX 0.46852 0.03125 0.47998 0.03079 0.34799 19 1PY 0.16017 0.03687 0.14449 -0.00626 0.09803 20 1PZ -0.26389 0.04474 -0.28347 -0.02186 -0.17976 21 9 H 1S 0.00745 0.09697 -0.01196 -0.07277 -0.01736 22 10 H 1S -0.04140 -0.00839 -0.00709 -0.00184 0.02127 23 11 C 1S -0.02618 -0.07488 -0.04545 0.07004 -0.05846 24 1PX -0.21401 0.47933 0.21484 -0.48703 0.34852 25 1PY 0.02370 0.09955 0.04212 -0.06995 0.05611 26 1PZ 0.10732 -0.18641 -0.09101 0.19670 -0.14626 27 12 H 1S -0.05223 -0.00954 -0.04844 -0.04303 -0.00085 28 13 H 1S -0.07592 -0.02298 -0.04274 -0.03141 0.00203 29 14 C 1S 0.02490 -0.07539 -0.04528 -0.07023 0.05854 30 1PX 0.22198 0.47526 0.21342 0.48731 -0.34843 31 1PY 0.02168 -0.10050 -0.04221 -0.07068 0.05655 32 1PZ -0.11049 -0.18503 -0.09067 -0.19719 0.14660 33 15 H 1S 0.07539 -0.02402 -0.04272 0.03117 -0.00191 34 16 H 1S 0.05220 -0.01064 -0.04867 0.04311 0.00072 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.03958 -0.14404 0.02886 -0.01907 0.14506 2 1PX 0.13020 0.22024 -0.00091 0.00925 -0.10945 3 1PY 0.22588 0.08902 0.00256 0.03994 -0.40390 4 1PZ 0.02710 0.31193 0.00525 -0.01828 0.08002 5 2 H 1S 0.07518 -0.20591 -0.01893 0.03883 -0.28606 6 3 H 1S -0.24694 0.04563 -0.02699 -0.02787 0.29842 7 4 C 1S -0.14335 0.07212 0.00659 0.02397 -0.24161 8 1PX 0.05753 0.29676 0.00668 0.00113 -0.07222 9 1PY 0.56917 0.06196 -0.03678 0.01783 -0.15061 10 1PZ 0.04753 0.29519 -0.00621 0.00469 -0.06962 11 5 H 1S -0.11077 0.31081 0.01429 -0.02095 0.16594 12 6 C 1S 0.14339 0.07211 -0.00586 0.02422 -0.24234 13 1PX -0.05675 0.29657 -0.00653 0.00122 -0.07234 14 1PY 0.56925 -0.06254 -0.03729 -0.01663 0.15077 15 1PZ -0.04721 0.29524 0.00648 0.00449 -0.06980 16 7 H 1S 0.11082 0.31076 -0.01473 -0.02058 0.16622 17 8 C 1S 0.03954 -0.14402 -0.02956 -0.01826 0.14550 18 1PX -0.12985 0.22007 0.00126 0.00915 -0.10931 19 1PY 0.22602 -0.08956 0.00131 -0.04004 0.40415 20 1PZ -0.02693 0.31187 -0.00574 -0.01832 0.07978 21 9 H 1S -0.07521 -0.20582 0.02013 0.03843 -0.28593 22 10 H 1S 0.24695 0.04553 0.02618 -0.02863 0.29823 23 11 C 1S 0.01089 0.00307 0.20478 -0.02775 0.01632 24 1PX -0.00021 -0.01139 -0.07038 -0.17084 -0.00042 25 1PY 0.02360 -0.00197 0.62777 0.01235 -0.01611 26 1PZ 0.00051 -0.00453 0.02008 -0.39972 -0.04764 27 12 H 1S 0.00904 0.00532 0.17124 0.40996 0.02790 28 13 H 1S 0.00332 -0.00750 0.16155 -0.36802 -0.06332 29 14 C 1S -0.01088 0.00310 -0.20551 -0.02207 0.01604 30 1PX 0.00025 -0.01146 0.06598 -0.17339 -0.00058 31 1PY 0.02360 0.00174 0.62707 -0.03023 0.01627 32 1PZ -0.00047 -0.00453 -0.03201 -0.39884 -0.04779 33 15 H 1S -0.00326 -0.00741 -0.17177 -0.36340 -0.06333 34 16 H 1S -0.00911 0.00543 -0.15966 0.41476 0.02810 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S -0.21337 0.16702 0.39974 0.00847 -0.18660 2 1PX 0.23212 0.01914 0.04591 -0.01080 -0.05097 3 1PY 0.03874 -0.11602 0.14259 0.01534 -0.36985 4 1PZ 0.34143 0.15108 0.14488 0.01122 0.00790 5 2 H 1S -0.20138 -0.31419 -0.32130 0.00290 0.02448 6 3 H 1S 0.14830 0.00142 -0.38444 -0.00021 0.43434 7 4 C 1S 0.35231 -0.34049 -0.00633 0.07357 -0.15120 8 1PX 0.24874 0.13150 -0.05831 -0.04251 -0.07855 9 1PY 0.03115 0.05518 -0.03321 0.00472 0.28477 10 1PZ 0.17399 0.15554 -0.08050 -0.07035 -0.10170 11 5 H 1S -0.04827 0.39980 -0.05167 -0.11403 -0.11062 12 6 C 1S -0.35189 0.34035 -0.00632 -0.07387 0.15169 13 1PX -0.24861 -0.13152 -0.05828 0.04255 0.07873 14 1PY 0.03128 0.05550 0.03322 0.00489 0.28423 15 1PZ -0.17398 -0.15561 -0.08056 0.07039 0.10159 16 7 H 1S 0.04789 -0.39976 -0.05178 0.11439 0.10992 17 8 C 1S 0.21319 -0.16690 0.39965 -0.00808 0.18657 18 1PX -0.23181 -0.01934 0.04570 0.01071 0.05072 19 1PY 0.03864 -0.11562 -0.14262 0.01522 -0.36968 20 1PZ -0.34158 -0.15110 0.14481 -0.01120 -0.00769 21 9 H 1S 0.20178 0.31399 -0.32129 -0.00315 -0.02486 22 10 H 1S -0.14878 -0.00124 -0.38427 -0.00013 -0.43409 23 11 C 1S 0.00709 -0.08893 0.09943 -0.47073 0.02699 24 1PX 0.01919 -0.03848 0.02247 -0.13201 -0.00490 25 1PY 0.00771 -0.02376 -0.06785 -0.03110 0.04020 26 1PZ -0.00268 -0.01450 -0.01958 -0.06250 -0.02914 27 12 H 1S -0.00313 0.07160 -0.07829 0.40779 0.02305 28 13 H 1S -0.00427 0.03595 -0.10369 0.25286 -0.01898 29 14 C 1S -0.00717 0.08890 0.09894 0.47082 -0.02682 30 1PX -0.01917 0.03853 0.02254 0.13207 0.00499 31 1PY 0.00767 -0.02379 0.06795 -0.03106 0.04036 32 1PZ 0.00285 0.01456 -0.01958 0.06225 0.02911 33 15 H 1S 0.00451 -0.03586 -0.10331 -0.25308 0.01886 34 16 H 1S 0.00305 -0.07165 -0.07812 -0.40773 -0.02325 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09222 0.00339 0.10178 0.31163 2 1PX -0.12660 -0.00366 0.04624 0.02336 3 1PY 0.14300 -0.02453 -0.01083 -0.08966 4 1PZ -0.22869 0.01160 0.05666 0.17354 5 2 H 1S 0.17204 -0.01867 -0.12806 -0.38427 6 3 H 1S -0.19876 0.02293 -0.06219 -0.10417 7 4 C 1S -0.29836 -0.01230 0.01780 0.06277 8 1PX 0.06788 -0.01109 -0.03840 -0.19795 9 1PY -0.24328 0.02400 0.01449 0.05221 10 1PZ 0.12810 -0.01456 -0.02846 -0.26129 11 5 H 1S 0.39634 -0.01196 -0.05117 -0.28377 12 6 C 1S -0.29808 0.01301 0.01725 -0.06279 13 1PX 0.06823 0.00948 -0.03860 0.19800 14 1PY 0.24365 0.02340 -0.01535 0.05186 15 1PZ 0.12830 0.01336 -0.02879 0.26136 16 7 H 1S 0.39643 0.00983 -0.05132 0.28379 17 8 C 1S 0.09256 0.00111 0.10158 -0.31173 18 1PX -0.12669 0.00562 0.04607 -0.02350 19 1PY -0.14335 -0.02421 0.01165 -0.08950 20 1PZ -0.22887 -0.00922 0.05706 -0.17364 21 9 H 1S 0.17205 0.01318 -0.12849 0.38440 22 10 H 1S -0.19952 -0.02583 -0.06111 0.10426 23 11 C 1S -0.04481 -0.11524 -0.35686 0.06491 24 1PX -0.00373 0.16268 -0.05567 -0.01032 25 1PY 0.03317 0.00069 0.27305 -0.01629 26 1PZ 0.00737 0.45219 0.03770 0.00119 27 12 H 1S 0.04066 -0.26399 0.33712 -0.05614 28 13 H 1S 0.04538 0.43423 0.36510 -0.05677 29 14 C 1S -0.04521 0.10002 -0.36143 -0.06462 30 1PX -0.00380 -0.16511 -0.04893 0.01037 31 1PY -0.03315 -0.01127 -0.27272 -0.01608 32 1PZ 0.00755 -0.44997 0.05725 -0.00116 33 15 H 1S 0.04573 -0.41828 0.38320 0.05651 34 16 H 1S 0.04088 0.27792 0.32561 0.05580 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03121 0.98516 3 1PY 0.03046 -0.00287 1.08815 4 1PZ 0.03545 0.02438 -0.04795 1.07111 5 2 H 1S 0.55215 0.24657 -0.30680 0.70768 0.85080 6 3 H 1S 0.55286 0.07324 0.80672 -0.10542 -0.00634 7 4 C 1S 0.29853 -0.33420 -0.25584 -0.27040 0.00167 8 1PX 0.36427 0.19593 -0.34416 -0.51673 -0.02994 9 1PY 0.23855 -0.30665 -0.06605 -0.18047 -0.00605 10 1PZ 0.25177 -0.62778 -0.12737 0.07679 0.00069 11 5 H 1S -0.01269 0.01420 0.00700 0.02011 0.07759 12 6 C 1S -0.00276 0.00242 0.01311 -0.00890 -0.01652 13 1PX 0.00708 0.00221 -0.01876 0.01475 0.03881 14 1PY -0.00748 0.02566 0.01551 0.00068 -0.01710 15 1PZ -0.01580 0.02081 0.00113 -0.01487 -0.03439 16 7 H 1S 0.03982 -0.05915 -0.02663 -0.02000 0.00759 17 8 C 1S -0.03375 -0.04135 0.02947 0.01851 0.00453 18 1PX -0.04143 -0.22933 0.07239 0.12803 0.00088 19 1PY -0.02944 -0.07211 0.02696 0.04454 0.01641 20 1PZ 0.01851 0.12784 -0.04462 -0.11503 0.00242 21 9 H 1S 0.00452 0.00085 -0.01640 0.00240 0.04881 22 10 H 1S 0.01342 0.01321 -0.00996 -0.00218 0.00060 23 11 C 1S -0.00427 0.00869 0.00408 -0.01255 -0.00851 24 1PX 0.03245 0.00862 -0.00736 0.01816 0.05384 25 1PY 0.00089 -0.02250 0.01019 0.01454 0.00731 26 1PZ -0.01398 -0.00304 0.00281 -0.00977 -0.01921 27 12 H 1S 0.00895 0.03433 -0.01417 -0.02077 0.00585 28 13 H 1S 0.00884 0.03346 -0.01345 -0.01844 0.00253 29 14 C 1S 0.01377 0.10903 -0.04833 -0.06674 0.00530 30 1PX -0.13455 -0.39961 0.14923 0.22202 -0.02221 31 1PY 0.01953 0.08605 -0.01747 -0.05007 -0.00135 32 1PZ 0.04811 0.17392 -0.05813 -0.09434 0.01233 33 15 H 1S 0.00665 0.01384 -0.00272 -0.01076 0.00108 34 16 H 1S -0.00043 0.02491 -0.00041 -0.01254 0.00605 6 7 8 9 10 6 3 H 1S 0.86535 7 4 C 1S -0.01343 1.10056 8 1PX -0.01605 -0.05277 1.00953 9 1PY -0.00251 0.02903 -0.02694 0.99314 10 1PZ -0.00265 -0.03459 0.00520 -0.02305 1.05071 11 5 H 1S -0.01992 0.56719 -0.42528 0.38045 -0.56405 12 6 C 1S 0.04892 0.28491 -0.01687 -0.48757 0.03076 13 1PX -0.00304 -0.01629 0.36986 0.01302 -0.24247 14 1PY 0.06705 0.48757 -0.01415 -0.64803 0.01645 15 1PZ 0.00972 0.03101 -0.24243 -0.01660 0.31146 16 7 H 1S -0.01274 -0.01954 0.00767 0.01994 -0.01000 17 8 C 1S 0.01343 -0.00276 0.00709 0.00748 -0.01580 18 1PX 0.01324 0.00241 0.00220 -0.02565 0.02079 19 1PY 0.00995 -0.01311 0.01876 0.01554 -0.00114 20 1PZ -0.00218 -0.00891 0.01478 -0.00070 -0.01488 21 9 H 1S 0.00060 -0.01652 0.03884 0.01706 -0.03440 22 10 H 1S 0.00219 0.04892 -0.00313 -0.06705 0.00971 23 11 C 1S 0.00903 -0.00624 -0.03933 0.00581 0.02949 24 1PX 0.00545 0.01331 0.21628 -0.02331 -0.17264 25 1PY 0.01367 0.00012 0.02919 -0.00577 -0.02452 26 1PZ -0.00215 -0.00547 -0.08621 0.01112 0.06736 27 12 H 1S -0.00196 0.00203 0.00865 -0.00212 -0.00719 28 13 H 1S -0.00233 0.00161 0.00247 0.00098 -0.00104 29 14 C 1S -0.00498 -0.00182 -0.02100 0.00429 0.02367 30 1PX 0.00255 0.00220 -0.00774 -0.00047 0.01325 31 1PY 0.00106 -0.00068 -0.02386 0.00600 0.02094 32 1PZ -0.00026 0.00572 -0.00274 0.00785 0.00326 33 15 H 1S 0.00617 0.00072 -0.02818 0.00429 0.02074 34 16 H 1S 0.00681 0.00802 -0.03166 0.00797 0.03357 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10056 13 1PX 0.00764 -0.05278 1.00958 14 1PY -0.01994 -0.02895 0.02692 0.99303 15 1PZ -0.01001 -0.03463 0.00526 0.02303 1.05070 16 7 H 1S -0.01511 0.56719 -0.42567 -0.37967 -0.56428 17 8 C 1S 0.03982 0.29854 0.36391 -0.23913 0.25176 18 1PX -0.05908 -0.33377 0.19705 0.30656 -0.62747 19 1PY 0.02673 0.25643 0.34411 -0.06703 0.12817 20 1PZ -0.02002 -0.27035 -0.51633 0.18111 0.07672 21 9 H 1S 0.00759 0.00167 -0.02994 0.00609 0.00068 22 10 H 1S -0.01274 -0.01343 -0.01603 0.00252 -0.00266 23 11 C 1S 0.00346 -0.00181 -0.02102 -0.00428 0.02366 24 1PX -0.00330 0.00221 -0.00766 0.00050 0.01320 25 1PY -0.00006 0.00068 0.02390 0.00597 -0.02096 26 1PZ 0.00160 0.00570 -0.00272 -0.00784 0.00324 27 12 H 1S 0.00247 0.00801 -0.03158 -0.00793 0.03348 28 13 H 1S 0.00308 0.00071 -0.02828 -0.00428 0.02082 29 14 C 1S 0.00421 -0.00625 -0.03936 -0.00577 0.02949 30 1PX -0.02529 0.01330 0.21612 0.02310 -0.17244 31 1PY 0.00144 -0.00013 -0.02948 -0.00579 0.02474 32 1PZ 0.00862 -0.00549 -0.08632 -0.01106 0.06740 33 15 H 1S 0.00670 0.00161 0.00248 -0.00098 -0.00104 34 16 H 1S 0.00015 0.00204 0.00866 0.00211 -0.00720 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12397 18 1PX 0.01418 0.03117 0.98521 19 1PY -0.00704 -0.03051 0.00298 1.08810 20 1PZ 0.02011 0.03543 0.02438 0.04792 1.07119 21 9 H 1S 0.07758 0.55218 0.24683 0.30607 0.70788 22 10 H 1S -0.01992 0.55285 0.07227 -0.80675 -0.10590 23 11 C 1S 0.00421 0.01372 0.10902 0.04820 -0.06665 24 1PX -0.02533 -0.13455 -0.40008 -0.14894 0.22190 25 1PY -0.00141 -0.01935 -0.08559 -0.01722 0.04976 26 1PZ 0.00860 0.04797 0.17367 0.05781 -0.09411 27 12 H 1S 0.00015 -0.00043 0.02489 0.00039 -0.01251 28 13 H 1S 0.00669 0.00666 0.01391 0.00270 -0.01080 29 14 C 1S 0.00347 -0.00427 0.00868 -0.00408 -0.01253 30 1PX -0.00330 0.03244 0.00870 0.00738 0.01815 31 1PY 0.00007 -0.00094 0.02250 0.01016 -0.01456 32 1PZ 0.00161 -0.01397 -0.00301 -0.00281 -0.00980 33 15 H 1S 0.00308 0.00880 0.03336 0.01337 -0.01838 34 16 H 1S 0.00248 0.00899 0.03449 0.01419 -0.02082 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S -0.00634 0.86534 23 11 C 1S 0.00530 -0.00498 1.11900 24 1PX -0.02224 0.00258 0.01110 1.02284 25 1PY 0.00136 -0.00106 -0.05838 -0.00962 1.02277 26 1PZ 0.01234 -0.00024 -0.00604 0.03900 0.00817 27 12 H 1S 0.00612 0.00681 0.55472 0.38343 -0.39840 28 13 H 1S 0.00103 0.00619 0.55446 -0.14417 -0.39686 29 14 C 1S -0.00851 0.00903 0.30559 -0.07389 0.49436 30 1PX 0.05382 0.00541 -0.07411 0.66169 0.05121 31 1PY -0.00738 -0.01366 -0.49428 -0.05240 -0.64641 32 1PZ -0.01926 -0.00213 0.03055 -0.22481 -0.01956 33 15 H 1S 0.00253 -0.00232 -0.00744 0.01683 -0.01203 34 16 H 1S 0.00584 -0.00198 -0.00972 0.01907 -0.01502 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.59560 0.86256 28 13 H 1S -0.69494 -0.01059 0.85614 29 14 C 1S 0.03001 -0.00970 -0.00746 1.11900 30 1PX -0.22447 0.01898 0.01687 0.01111 1.02284 31 1PY 0.02062 0.01499 0.01202 0.05836 0.00967 32 1PZ 0.19346 -0.01897 0.00262 -0.00609 0.03903 33 15 H 1S 0.00266 0.07694 -0.02617 0.55441 -0.14428 34 16 H 1S -0.01896 -0.02606 0.07690 0.55473 0.38420 31 32 33 34 31 1PY 1.02274 32 1PZ -0.00812 1.11573 33 15 H 1S 0.39616 -0.69537 0.85616 34 16 H 1S 0.39880 0.59479 -0.01057 0.86254 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98516 3 1PY 0.00000 0.00000 1.08815 4 1PZ 0.00000 0.00000 0.00000 1.07111 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86535 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00953 9 1PY 0.00000 0.00000 0.00000 0.99314 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00958 14 1PY 0.00000 0.00000 0.00000 0.99303 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98521 19 1PY 0.00000 0.00000 0.00000 1.08810 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07119 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02284 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.86256 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02284 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85616 34 16 H 1S 0.00000 0.00000 0.00000 0.86254 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98516 3 1PY 1.08815 4 1PZ 1.07111 5 2 H 1S 0.85080 6 3 H 1S 0.86535 7 4 C 1S 1.10056 8 1PX 1.00953 9 1PY 0.99314 10 1PZ 1.05071 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00958 14 1PY 0.99303 15 1PZ 1.05070 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98521 19 1PY 1.08810 20 1PZ 1.07119 21 9 H 1S 0.85080 22 10 H 1S 0.86534 23 11 C 1S 1.11900 24 1PX 1.02284 25 1PY 1.02277 26 1PZ 1.11572 27 12 H 1S 0.86256 28 13 H 1S 0.85614 29 14 C 1S 1.11900 30 1PX 1.02284 31 1PY 1.02274 32 1PZ 1.11573 33 15 H 1S 0.85616 34 16 H 1S 0.86254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268380 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850800 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865348 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153942 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862496 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153871 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862502 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268471 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850797 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865344 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280339 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862563 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856142 0.000000 0.000000 0.000000 14 C 0.000000 4.280302 0.000000 0.000000 15 H 0.000000 0.000000 0.856161 0.000000 16 H 0.000000 0.000000 0.000000 0.862544 Mulliken charges: 1 1 C -0.268380 2 H 0.149200 3 H 0.134652 4 C -0.153942 5 H 0.137504 6 C -0.153871 7 H 0.137498 8 C -0.268471 9 H 0.149203 10 H 0.134656 11 C -0.280339 12 H 0.137437 13 H 0.143858 14 C -0.280302 15 H 0.143839 16 H 0.137456 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015472 4 C -0.016438 6 C -0.016372 8 C 0.015388 11 C 0.000957 14 C 0.000993 APT charges: 1 1 C -0.219621 2 H 0.122212 3 H 0.154921 4 C -0.194496 5 H 0.154288 6 C -0.194258 7 H 0.154246 8 C -0.219795 9 H 0.122246 10 H 0.154909 11 C -0.303780 12 H 0.150658 13 H 0.135730 14 C -0.303716 15 H 0.135661 16 H 0.150722 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057512 4 C -0.040209 6 C -0.040012 8 C 0.057359 11 C -0.017392 14 C -0.017333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0001 Z= 0.1478 Tot= 0.5518 N-N= 1.440465727721D+02 E-N=-2.461431700961D+02 KE=-2.102708061986D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057654 -1.075200 2 O -0.952674 -0.971441 3 O -0.926221 -0.941264 4 O -0.805964 -0.818324 5 O -0.751841 -0.777571 6 O -0.656495 -0.680202 7 O -0.619258 -0.613085 8 O -0.588248 -0.586482 9 O -0.530472 -0.499587 10 O -0.512346 -0.489809 11 O -0.501744 -0.505153 12 O -0.462298 -0.453836 13 O -0.461040 -0.480572 14 O -0.440212 -0.447709 15 O -0.429244 -0.457712 16 O -0.327549 -0.360865 17 O -0.325327 -0.354729 18 V 0.017323 -0.260071 19 V 0.030669 -0.254564 20 V 0.098265 -0.218328 21 V 0.184952 -0.168042 22 V 0.193661 -0.188138 23 V 0.209705 -0.151719 24 V 0.210096 -0.237051 25 V 0.216293 -0.211593 26 V 0.218233 -0.178877 27 V 0.224918 -0.243719 28 V 0.229018 -0.244548 29 V 0.234961 -0.245852 30 V 0.238254 -0.189006 31 V 0.239731 -0.207075 32 V 0.244455 -0.201761 33 V 0.244619 -0.228593 34 V 0.249275 -0.209639 Total kinetic energy from orbitals=-2.102708061986D+01 Exact polarizability: 62.761 0.001 67.157 6.713 -0.005 33.561 Approx polarizability: 52.477 0.000 60.150 7.641 -0.007 24.973 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.7918 -2.2057 -0.9063 -0.2558 -0.0061 2.5639 Low frequencies --- 3.1733 145.0212 200.4800 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5129438 4.9037095 3.6309443 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.7918 145.0212 200.4800 Red. masses -- 6.8315 2.0453 4.7278 Frc consts -- 3.6233 0.0253 0.1120 IR Inten -- 15.7332 0.5778 2.1966 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 0.24 -0.15 -0.11 2 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 3 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 4 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 5 1 -0.10 0.05 0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 6 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 7 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 8 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.10 9 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 10 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 11 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.02 0.21 -0.09 12 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 13 1 0.19 0.05 -0.08 0.20 -0.21 0.30 -0.17 0.30 -0.09 14 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.02 0.21 0.09 15 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 0.17 0.30 0.09 16 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 4 5 6 A A A Frequencies -- 272.2922 355.0487 406.8338 Red. masses -- 2.6564 2.7486 2.0296 Frc consts -- 0.1160 0.2041 0.1979 IR Inten -- 0.4119 0.6345 1.2576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 2 1 -0.13 -0.22 0.14 -0.02 0.47 0.07 0.28 0.02 -0.13 3 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 4 6 0.14 0.00 -0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 5 1 0.33 0.04 -0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 6 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 7 1 0.33 -0.04 -0.21 0.19 0.11 -0.10 0.39 0.01 -0.36 8 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 9 1 -0.12 0.22 0.14 -0.02 -0.47 0.07 -0.29 0.02 0.13 10 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 11 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 12 1 -0.03 -0.01 -0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 13 1 -0.20 0.00 -0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 14 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 15 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 16 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 7 8 9 A A A Frequencies -- 467.3882 592.4046 661.9727 Red. masses -- 3.6315 2.3566 1.0869 Frc consts -- 0.4674 0.4873 0.2806 IR Inten -- 3.5565 3.2350 6.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 2 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 3 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 4 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 6 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 -0.22 -0.22 -0.04 -0.08 0.03 0.00 -0.01 8 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 9 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 10 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 0.02 11 6 0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 13 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 14 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.07 -0.08 16 1 -0.29 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 10 11 12 A A A Frequencies -- 712.9289 796.7613 863.1498 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7642 0.0022 9.0549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 2 1 0.29 -0.16 -0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 3 1 -0.32 0.10 0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 4 6 0.05 0.01 -0.03 -0.07 0.02 0.03 -0.01 0.00 0.00 5 1 -0.28 0.02 0.24 0.05 0.01 -0.06 0.03 0.00 -0.03 6 6 0.05 -0.01 -0.03 0.07 0.02 -0.03 -0.01 0.00 0.00 7 1 -0.28 -0.02 0.24 -0.05 0.01 0.06 0.03 0.00 -0.03 8 6 0.00 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 9 1 0.29 0.16 -0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 10 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 -0.01 11 6 -0.03 0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 12 1 -0.04 0.01 0.04 -0.06 0.02 0.04 0.22 0.42 0.16 13 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 -0.04 -0.42 0.26 14 6 -0.03 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 15 1 0.01 0.02 0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 16 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 0.22 -0.42 0.16 13 14 15 A A A Frequencies -- 897.9477 924.2009 926.9951 Red. masses -- 1.2696 1.1336 1.0662 Frc consts -- 0.6031 0.5705 0.5398 IR Inten -- 8.9183 26.7665 0.8805 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 2 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.04 -0.01 0.02 3 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.00 0.00 0.02 4 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 5 1 0.20 -0.06 -0.19 -0.33 0.02 0.27 0.00 0.02 0.03 6 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 7 1 0.20 0.06 -0.19 -0.33 -0.02 0.27 0.00 0.02 -0.03 8 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 9 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.05 -0.01 -0.02 10 1 0.32 0.02 0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 12 1 -0.21 -0.03 0.10 -0.07 0.02 0.04 0.45 0.02 -0.25 13 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.23 -0.01 0.07 -0.09 0.02 0.03 0.46 -0.02 -0.13 16 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 16 17 18 A A A Frequencies -- 954.7012 973.5301 1035.6175 Red. masses -- 1.3242 1.4212 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4588 2.0779 0.7649 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 0.03 0.03 -0.02 2 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 -0.39 0.02 0.12 3 1 0.04 0.11 0.42 -0.17 0.01 0.05 -0.19 0.08 0.27 4 6 -0.04 0.02 0.03 -0.10 0.02 0.08 -0.01 -0.02 0.02 5 1 0.10 -0.11 -0.17 0.48 -0.03 -0.42 -0.03 -0.07 0.00 6 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 0.01 -0.02 -0.02 7 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 0.03 -0.07 0.00 8 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 -0.03 0.03 0.02 9 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 0.39 0.02 -0.12 10 1 0.04 -0.11 0.42 0.17 0.01 -0.05 0.19 0.08 -0.27 11 6 0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 0.02 -0.11 0.00 -0.02 -0.01 -0.28 -0.05 0.16 13 1 0.20 0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 0.10 14 6 0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 -0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 -0.10 16 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 -0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8447 1092.2751 1092.6678 Red. masses -- 1.4827 1.2150 1.3296 Frc consts -- 0.9592 0.8541 0.9353 IR Inten -- 10.1461 109.7579 3.6540 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.04 -0.05 0.01 0.04 -0.07 0.04 0.04 2 1 -0.15 -0.31 -0.10 0.29 -0.03 -0.09 0.36 -0.14 -0.16 3 1 0.39 0.05 0.28 0.21 -0.03 -0.14 0.35 -0.04 -0.11 4 6 0.01 -0.06 0.07 0.00 0.02 -0.02 0.01 -0.01 -0.01 5 1 0.04 -0.20 -0.06 0.00 0.07 0.01 0.00 -0.07 -0.04 6 6 -0.01 -0.06 -0.07 0.00 -0.01 -0.03 -0.01 -0.02 0.00 7 1 -0.04 -0.20 0.06 0.00 -0.05 0.00 0.00 -0.08 0.04 8 6 -0.01 0.10 0.04 -0.06 -0.02 0.05 0.05 0.03 -0.03 9 1 0.15 -0.31 0.10 0.37 0.07 -0.13 -0.28 -0.13 0.13 10 1 -0.39 0.05 -0.28 0.29 0.04 -0.16 -0.29 -0.03 0.08 11 6 -0.03 0.00 0.01 -0.05 -0.01 0.02 0.08 0.01 -0.02 12 1 0.13 0.01 -0.08 0.33 0.08 -0.17 -0.22 -0.08 0.11 13 1 0.20 0.04 -0.05 0.40 0.09 -0.11 -0.30 0.00 0.05 14 6 0.03 0.00 -0.01 -0.03 0.01 0.02 -0.09 0.01 0.02 15 1 -0.20 0.04 0.05 0.32 -0.08 -0.10 0.39 -0.02 -0.08 16 1 -0.13 0.02 0.08 0.27 -0.06 -0.14 0.30 -0.10 -0.15 22 23 24 A A A Frequencies -- 1132.4117 1176.4660 1247.8643 Red. masses -- 1.4927 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3240 3.2348 0.8770 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 2 1 -0.07 0.04 0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 3 1 -0.03 0.00 0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 4 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 5 1 -0.01 0.01 0.01 0.20 0.60 0.13 0.26 0.55 0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 7 1 0.01 0.01 -0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 8 6 -0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 9 1 0.07 0.04 -0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 10 1 0.03 0.00 -0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 11 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 13 1 0.03 0.44 -0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.03 0.44 0.17 -0.04 0.00 0.01 0.01 0.01 0.01 16 1 0.14 -0.46 0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0931 1306.1367 1324.1624 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1900 0.3245 23.8879 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 2 1 0.19 0.42 0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 3 1 0.16 0.01 0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 4 6 -0.04 0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.19 -0.30 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 8 6 0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 0.19 -0.42 0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 10 1 0.16 -0.02 0.30 -0.04 0.00 0.02 0.01 0.00 0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 1 -0.03 0.00 0.02 0.08 0.43 0.23 -0.07 -0.39 -0.28 13 1 -0.02 0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 -0.02 -0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 16 1 -0.03 0.00 0.02 0.08 -0.43 0.23 0.07 -0.39 0.29 28 29 30 A A A Frequencies -- 1328.2379 1388.7413 1444.0442 Red. masses -- 1.1035 2.1700 3.9012 Frc consts -- 1.1471 2.4658 4.7931 IR Inten -- 9.6744 15.5334 1.3766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 2 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 3 1 0.26 -0.01 0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 4 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.06 0.05 0.21 0.04 5 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 6 6 0.02 -0.03 0.03 -0.07 -0.12 -0.07 0.05 -0.21 0.04 7 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 8 6 0.03 -0.02 0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 9 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 10 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 11 6 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.07 0.26 0.03 12 1 0.00 0.00 -0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 13 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 0.30 -0.05 0.12 14 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.26 0.03 15 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 0.30 0.05 0.12 16 1 0.00 0.00 0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.9903 1609.7792 2704.6626 Red. masses -- 8.9521 7.0489 1.0872 Frc consts -- 13.6038 10.7622 4.6858 IR Inten -- 1.6010 0.1671 0.7430 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.15 0.13 -0.20 -0.19 -0.20 0.00 0.01 -0.01 2 1 0.11 -0.13 0.01 -0.09 0.16 -0.09 0.05 -0.05 0.14 3 1 0.05 0.09 0.05 0.02 -0.16 0.09 -0.01 -0.08 0.00 4 6 -0.14 -0.35 -0.12 0.25 0.21 0.23 0.00 0.00 0.00 5 1 0.01 -0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 6 6 -0.14 0.35 -0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 7 1 0.01 0.02 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 8 6 0.12 -0.15 0.13 0.20 -0.18 0.20 0.00 0.01 0.01 9 1 0.11 0.14 0.02 0.09 0.16 0.09 -0.05 -0.05 -0.14 10 1 0.05 -0.10 0.04 -0.02 -0.16 -0.09 0.01 -0.08 0.00 11 6 0.01 0.39 -0.01 0.01 0.01 -0.01 -0.02 0.00 -0.05 12 1 -0.11 -0.01 -0.18 -0.05 -0.03 0.02 0.24 -0.27 0.33 13 1 0.08 0.00 0.19 0.00 -0.02 0.01 0.06 0.26 0.39 14 6 0.01 -0.39 0.00 -0.01 0.01 0.01 0.02 0.00 0.05 15 1 0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 0.26 -0.39 16 1 -0.11 0.00 -0.18 0.06 -0.03 -0.02 -0.24 -0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7020 2711.7307 2735.7890 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4394 10.0130 86.9507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 2 1 0.18 -0.16 0.53 0.17 -0.16 0.49 -0.01 0.01 -0.03 3 1 -0.05 -0.36 0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 4 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 5 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 6 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 8 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 9 1 0.18 0.16 0.53 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 10 1 -0.05 0.36 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 12 1 -0.03 0.03 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 13 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 14 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 15 1 0.00 0.02 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 16 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0720 2758.4414 2762.5913 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7881 4.7206 4.7288 IR Inten -- 65.8780 90.8639 28.2470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 2 1 0.04 -0.03 0.11 0.02 -0.03 0.07 0.10 -0.13 0.32 3 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 4 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 5 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.01 -0.01 0.02 6 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 7 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.02 -0.01 -0.02 8 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 9 1 -0.04 -0.03 -0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 10 1 0.02 -0.16 -0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 11 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 12 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 13 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 15 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 16 1 -0.01 -0.01 -0.02 -0.19 -0.19 -0.28 -0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7489 2771.6718 2774.1421 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7722 IR Inten -- 117.9711 24.7941 140.8098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.01 0.01 0.01 2 1 0.07 -0.07 0.20 0.09 -0.12 0.29 -0.06 0.07 -0.19 3 1 0.01 0.10 -0.01 0.06 0.51 -0.05 -0.03 -0.26 0.03 4 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.34 -0.29 0.42 -0.04 0.03 -0.04 -0.04 0.03 -0.05 6 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 0.04 0.03 0.05 8 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.01 9 1 0.07 0.07 0.20 0.09 0.12 0.29 0.06 0.07 0.19 10 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 0.03 -0.26 -0.03 11 6 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 12 1 -0.07 0.07 -0.11 0.12 -0.13 0.18 0.21 -0.22 0.31 13 1 0.03 0.10 0.16 -0.04 -0.12 -0.20 -0.07 -0.22 -0.37 14 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 15 1 0.03 -0.10 0.17 -0.04 0.12 -0.20 0.07 -0.22 0.37 16 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 -0.21 -0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.25781 466.79453 734.93183 X 0.99964 0.00024 0.02684 Y -0.00024 1.00000 -0.00003 Z -0.02684 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18555 0.11785 Rotational constants (GHZ): 4.39904 3.86624 2.45566 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.1 (Joules/Mol) 81.09323 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.65 288.45 391.77 510.84 585.34 (Kelvin) 672.47 852.34 952.43 1025.74 1146.36 1241.88 1291.94 1329.72 1333.74 1373.60 1400.69 1490.02 1507.61 1571.54 1572.10 1629.29 1692.67 1795.40 1867.66 1879.24 1905.17 1911.04 1998.09 2077.65 2310.66 2316.11 3891.40 3897.21 3901.57 3936.19 3959.61 3968.78 3974.75 3976.41 3987.81 3991.37 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099765 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.816 11.936 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129195D-45 -45.888753 -105.662759 Total V=0 0.357213D+14 13.552927 31.206767 Vib (Bot) 0.329146D-58 -58.482612 -134.661190 Vib (Bot) 1 0.140018D+01 0.146184 0.336601 Vib (Bot) 2 0.994407D+00 -0.002436 -0.005609 Vib (Bot) 3 0.708926D+00 -0.149399 -0.344004 Vib (Bot) 4 0.517935D+00 -0.285725 -0.657906 Vib (Bot) 5 0.435904D+00 -0.360609 -0.830334 Vib (Bot) 6 0.361680D+00 -0.441676 -1.016996 Vib (Bot) 7 0.254024D+00 -0.595125 -1.370326 Vib (V=0) 0.910056D+01 0.959068 2.208336 Vib (V=0) 1 0.198678D+01 0.298149 0.686513 Vib (V=0) 2 0.161303D+01 0.207644 0.478117 Vib (V=0) 3 0.136751D+01 0.135931 0.312993 Vib (V=0) 4 0.121990D+01 0.086324 0.198769 Vib (V=0) 5 0.116333D+01 0.065704 0.151290 Vib (V=0) 6 0.111710D+01 0.048092 0.110736 Vib (V=0) 7 0.106083D+01 0.025645 0.059050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134295D+06 5.128061 11.807797 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027835 -0.000008810 0.000022643 2 1 -0.000007989 0.000002466 -0.000005829 3 1 -0.000003660 -0.000000806 -0.000002793 4 6 0.000017713 -0.000000052 -0.000024543 5 1 0.000000548 0.000000072 -0.000000799 6 6 0.000011796 0.000014733 0.000003182 7 1 -0.000001141 -0.000000621 -0.000002182 8 6 -0.000002848 0.000004669 -0.000002033 9 1 -0.000003897 -0.000007877 -0.000009263 10 1 -0.000007627 -0.000002539 0.000000326 11 6 0.000012613 0.000027011 0.000006797 12 1 -0.000010628 0.000003338 -0.000003960 13 1 0.000015370 -0.000003365 0.000006830 14 6 -0.000014278 -0.000026903 0.000000809 15 1 0.000003958 -0.000002645 -0.000002688 16 1 0.000017907 0.000001330 0.000013506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027835 RMS 0.000011063 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034079 RMS 0.000005332 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08741 0.00146 0.00586 0.00660 0.00994 Eigenvalues --- 0.01132 0.01219 0.01697 0.01963 0.02048 Eigenvalues --- 0.02311 0.02463 0.02488 0.02803 0.02904 Eigenvalues --- 0.03424 0.03793 0.04041 0.04062 0.04172 Eigenvalues --- 0.04478 0.05026 0.05609 0.05697 0.08645 Eigenvalues --- 0.10730 0.10908 0.12441 0.22402 0.22426 Eigenvalues --- 0.24373 0.24678 0.26449 0.26859 0.26884 Eigenvalues --- 0.27133 0.27336 0.27743 0.39010 0.54578 Eigenvalues --- 0.54981 0.63951 Eigenvectors required to have negative eigenvalues: R4 R12 R7 R16 D54 1 0.54055 0.54042 0.15188 -0.15130 -0.14989 D50 D24 D5 R3 R9 1 0.14969 -0.13697 0.13693 -0.13124 -0.13123 Angle between quadratic step and forces= 75.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048727 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60735 0.00003 0.00000 0.00003 0.00003 2.60738 R4 3.99599 -0.00001 0.00000 0.00027 0.00027 3.99626 R5 4.30109 -0.00001 0.00000 -0.00122 -0.00122 4.29987 R6 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R7 2.66656 0.00001 0.00000 0.00005 0.00005 2.66661 R8 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R9 2.60737 0.00000 0.00000 0.00001 0.00001 2.60738 R10 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R11 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R12 3.99658 -0.00001 0.00000 -0.00032 -0.00032 3.99626 R13 4.29913 0.00000 0.00000 0.00074 0.00074 4.29987 R14 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.61111 0.00002 0.00000 0.00003 0.00003 2.61114 R17 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R18 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 A1 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 A2 2.12517 0.00000 0.00000 0.00003 0.00003 2.12521 A3 1.52567 0.00000 0.00000 -0.00030 -0.00030 1.52537 A4 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A5 1.78138 0.00000 0.00000 -0.00004 -0.00004 1.78134 A6 1.74391 0.00000 0.00000 0.00010 0.00010 1.74401 A7 1.41932 0.00000 0.00000 0.00062 0.00062 1.41994 A8 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A9 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A10 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A12 2.10692 0.00000 0.00000 -0.00008 -0.00008 2.10684 A13 2.09680 0.00000 0.00000 0.00005 0.00005 2.09686 A14 2.12531 0.00000 0.00000 -0.00010 -0.00010 2.12521 A15 2.11104 0.00000 0.00000 0.00008 0.00008 2.11113 A16 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A17 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 A18 1.52536 0.00000 0.00000 0.00001 0.00001 1.52537 A19 1.78144 0.00000 0.00000 -0.00010 -0.00010 1.78134 A20 1.42035 0.00000 0.00000 -0.00040 -0.00040 1.41994 A21 1.56392 0.00001 0.00000 0.00008 0.00008 1.56401 A22 1.57200 -0.00001 0.00000 0.00008 0.00008 1.57209 A23 1.91799 0.00000 0.00000 -0.00010 -0.00010 1.91790 A24 1.99325 0.00000 0.00000 -0.00001 -0.00001 1.99325 A25 2.11012 -0.00001 0.00000 0.00001 0.00001 2.11013 A26 2.10577 0.00001 0.00000 -0.00003 -0.00003 2.10574 A27 1.38598 -0.00001 0.00000 -0.00047 -0.00047 1.38550 A28 1.91783 0.00000 0.00000 0.00006 0.00006 1.91790 A29 1.57248 0.00000 0.00000 -0.00039 -0.00039 1.57209 A30 1.56407 0.00000 0.00000 -0.00006 -0.00006 1.56401 A31 2.10568 0.00000 0.00000 0.00006 0.00006 2.10574 A32 2.11019 0.00000 0.00000 -0.00007 -0.00007 2.11013 A33 1.99308 0.00000 0.00000 0.00017 0.00017 1.99325 A34 1.38512 0.00000 0.00000 0.00039 0.00039 1.38550 D1 -1.38487 0.00000 0.00000 -0.00006 -0.00006 -1.38493 D2 2.14244 0.00000 0.00000 -0.00030 -0.00030 2.14214 D3 0.39590 0.00000 0.00000 -0.00023 -0.00023 0.39566 D4 2.73942 0.00000 0.00000 0.00011 0.00011 2.73953 D5 -0.58444 0.00000 0.00000 0.00019 0.00019 -0.58425 D6 0.01235 0.00000 0.00000 -0.00016 -0.00016 0.01219 D7 2.97167 0.00000 0.00000 -0.00007 -0.00007 2.97159 D8 -1.91853 0.00000 0.00000 -0.00018 -0.00018 -1.91871 D9 1.04079 0.00000 0.00000 -0.00010 -0.00010 1.04069 D10 1.21618 0.00000 0.00000 0.00091 0.00091 1.21708 D11 -2.92261 0.00000 0.00000 0.00083 0.00082 -2.92179 D12 -0.92953 0.00000 0.00000 0.00099 0.00099 -0.92854 D13 -3.08875 0.00000 0.00000 0.00089 0.00089 -3.08785 D14 -0.94435 0.00000 0.00000 0.00081 0.00081 -0.94354 D15 1.04873 0.00000 0.00000 0.00098 0.00098 1.04971 D16 -0.90975 0.00000 0.00000 0.00092 0.00092 -0.90882 D17 1.23465 0.00000 0.00000 0.00084 0.00084 1.23549 D18 -3.05545 0.00000 0.00000 0.00101 0.00101 -3.05445 D19 -0.87181 0.00000 0.00000 0.00068 0.00068 -0.87113 D20 -2.96243 0.00000 0.00000 -0.00019 -0.00019 -2.96261 D21 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D22 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D23 2.96281 0.00000 0.00000 -0.00019 -0.00019 2.96261 D24 0.58436 0.00000 0.00000 -0.00011 -0.00011 0.58425 D25 -2.97157 0.00000 0.00000 -0.00002 -0.00002 -2.97159 D26 -1.04059 0.00000 0.00000 -0.00010 -0.00010 -1.04069 D27 -2.73933 0.00000 0.00000 -0.00020 -0.00020 -2.73953 D28 -0.01208 0.00000 0.00000 -0.00011 -0.00011 -0.01219 D29 1.91891 0.00000 0.00000 -0.00019 -0.00019 1.91871 D30 -2.14184 0.00000 0.00000 -0.00030 -0.00030 -2.14214 D31 1.38533 -0.00001 0.00000 -0.00040 -0.00040 1.38493 D32 -0.39536 0.00000 0.00000 -0.00030 -0.00030 -0.39566 D33 3.05345 0.00000 0.00000 0.00100 0.00100 3.05445 D34 -1.23648 0.00000 0.00000 0.00099 0.00099 -1.23549 D35 0.90785 0.00000 0.00000 0.00097 0.00097 0.90882 D36 0.92744 0.00000 0.00000 0.00110 0.00110 0.92854 D37 2.92070 0.00000 0.00000 0.00109 0.00109 2.92179 D38 -1.21816 0.00001 0.00000 0.00107 0.00107 -1.21709 D39 -1.05076 0.00000 0.00000 0.00105 0.00105 -1.04971 D40 0.94249 0.00000 0.00000 0.00104 0.00104 0.94354 D41 3.08682 0.00000 0.00000 0.00103 0.00103 3.08785 D42 0.87027 0.00000 0.00000 0.00086 0.00086 0.87113 D43 -0.39845 0.00000 0.00000 -0.00031 -0.00031 -0.39876 D44 -1.96748 0.00000 0.00000 -0.00044 -0.00044 -1.96792 D45 1.57564 0.00000 0.00000 -0.00037 -0.00037 1.57527 D46 0.00109 0.00000 0.00000 -0.00109 -0.00109 0.00000 D47 -1.78780 0.00000 0.00000 -0.00067 -0.00067 -1.78847 D48 1.78159 0.00000 0.00000 -0.00116 -0.00116 1.78043 D49 -1.77929 0.00000 0.00000 -0.00114 -0.00114 -1.78043 D50 2.71501 0.00000 0.00000 -0.00072 -0.00072 2.71429 D51 0.00121 -0.00001 0.00000 -0.00121 -0.00121 0.00000 D52 1.78953 -0.00001 0.00000 -0.00106 -0.00106 1.78847 D53 0.00064 0.00000 0.00000 -0.00064 -0.00064 0.00000 D54 -2.71315 -0.00001 0.00000 -0.00114 -0.00114 -2.71429 D55 0.39899 0.00000 0.00000 -0.00023 -0.00023 0.39876 D56 -1.57502 0.00000 0.00000 -0.00025 -0.00025 -1.57527 D57 1.96861 0.00000 0.00000 -0.00069 -0.00069 1.96792 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002005 0.001800 NO RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-3.923569D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RPM6|ZDO|C6H10|SH5214|02-Mar-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.1418833835,-1.841695658,-0.0030066012|H,-1.3 699541039,-1.4108036638,0.9669282151|H,-1.4643588075,-2.8696518977,-0. 1023706474|C,-0.1471419042,-1.3287352898,-0.8098936664|H,0.3193334731, -1.9559099585,-1.5691298224|C,0.1298295038,0.0548510038,-0.8212158434| H,0.799303208,0.4421207825,-1.588822444|C,-0.5880068099,0.9238628677,- 0.0254314954|H,-0.9611680353,0.629415871,0.9505193806|H,-0.4902448375, 1.9950313796,-0.1421217641|C,-2.5366475841,0.5740343734,-0.7692132246| H,-2.9377767336,1.2269814078,-0.0042346176|H,-2.2764051496,1.078418223 5,-1.6919682119|C,-2.8075108062,-0.7808617527,-0.7591805436|H,-2.76319 74413,-1.3596513592,-1.673868382|H,-3.4275623483,-1.2183536495,0.01321 76684||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=4.022e-010 |RMSF=1.106e-005|ZeroPoint=0.1292303|Thermal=0.1356488|Dipole=-0.20460 04,0.0413412,0.0597046|DipoleDeriv=-0.0264617,-0.0357148,0.0306494,-0. 0801676,-0.3390006,-0.022084,0.0250343,0.0182113,-0.2934011,0.1077243, 0.0123136,-0.006172,-0.0082344,0.0596158,0.0328497,-0.0069303,-0.07458 59,0.1992966,0.1103532,0.0557587,0.002787,0.0175862,0.24417,-0.0284682 ,0.0120074,0.0220501,0.110239,-0.271363,0.1706691,-0.0714655,-0.051407 6,-0.1347162,-0.0608425,0.0835761,0.0222213,-0.1774103,0.155356,-0.067 5152,-0.0077603,-0.0821622,0.1410581,0.0439866,-0.0483058,0.0584644,0. 166449,-0.292956,-0.1052257,-0.0405847,0.1189529,-0.1119892,0.0822767, 0.067017,-0.0532348,-0.1778295,0.2060256,0.0397485,-0.0248285,0.053702 7,0.0888515,-0.0365555,-0.0680492,-0.0342751,0.1678622,-0.0317362,-0.0 919655,0.0372694,-0.0479672,-0.3342155,0.0093486,0.0160462,-0.0257071, -0.2934344,0.0991994,-0.0288604,-0.0175435,-0.0080094,0.0689375,-0.025 8626,0.0228834,0.0736389,0.1986004,0.1041273,0.0028185,0.0135355,0.041 0241,0.2503614,0.0228652,0.0018885,-0.0271738,0.1102384,-0.3390023,0.2 071003,0.0496172,0.0351206,-0.2682337,0.003718,-0.0678659,0.0159854,-0 .3041045,0.1726086,-0.0304608,0.0068363,-0.0643426,0.1489272,0.0205567 ,-0.061991,0.0769587,0.1304376,0.1042708,0.0113364,-0.0164652,-0.02453 03,0.1345929,-0.0367272,0.0760439,-0.0915964,0.1683269,-0.4144707,-0.1 454793,0.0469776,0.024963,-0.1929752,-0.0242725,-0.0685427,0.010152,-0 .3037023,0.1136274,-0.0023594,-0.0009666,0.0349148,0.1267506,0.0407388 ,0.1049293,0.0559111,0.1666063,0.2025994,0.0078605,-0.001911,0.0405812 ,0.1178881,-0.0215235,-0.0875003,-0.0470703,0.1316771|Polar=62.811177, 0.8144657,67.0031411,-6.8456572,1.1053736,33.6644241|HyperPolar=59.328 2634,-8.7098728,8.9255311,-4.4948018,19.9110365,-1.5944172,12.275204,5 .8127881,-1.3842943,-1.8247817|PG=C01 [X(C6H10)]|NImag=1||0.26146298,0 .20823976,0.43718681,-0.23272200,-0.01808619,0.46072289,-0.02356500,0. 01128924,0.03072603,0.04849108,0.00645753,-0.06320158,-0.06444357,-0.0 1381275,0.07140655,0.04742809,-0.07048960,-0.18535977,-0.05098109,0.07 539863,0.22284845,-0.05061520,-0.05166042,-0.00597701,0.00575414,0.001 57224,0.00160973,0.05962219,-0.05461965,-0.20630486,-0.01732718,-0.003 79373,-0.01366671,-0.00854208,0.07134531,0.24535753,-0.00559161,-0.019 42496,-0.03752875,-0.00260725,-0.02058226,-0.00371426,-0.00281635,0.01 762103,0.04016764,-0.19700995,-0.13170597,0.17652380,-0.01736528,0.002 23635,0.01223914,-0.01126992,-0.01553466,0.01016659,0.41693369,-0.0045 4303,-0.13548263,0.07196326,-0.00613084,0.01358429,-0.01053768,-0.0281 4519,-0.01859392,0.01657488,0.08997411,0.59627633,0.13079158,0.0978440 5,-0.20627018,0.03136614,0.00357562,-0.02202310,0.00499076,0.00615035, 0.00093262,-0.24538759,0.02029215,0.40353068,-0.01079807,0.00708717,0. 02601564,0.00118630,-0.00245078,0.00278134,-0.00156430,0.00044811,-0.0 0052186,-0.07490570,0.04213962,0.05293202,0.07958051,-0.00309153,0.006 41770,0.00362954,-0.00165896,0.00005683,0.00003527,0.00012582,0.000438 26,0.00094425,0.04623722,-0.09355519,-0.07438519,-0.04945729,0.1256514 9,0.02642215,-0.00712336,-0.02117546,0.00389191,-0.00109177,0.00055209 ,-0.00098619,0.00093284,-0.00069602,0.04862683,-0.07733336,-0.12428280 ,-0.08061619,0.09149708,0.14523646,0.00474577,-0.03052128,0.00738058,- 0.00332922,0.00135718,-0.00106095,0.00080525,-0.00250908,0.00280868,-0 .07995526,-0.08741704,0.00484304,0.00505357,0.00889505,0.00283343,0.37 798515,-0.13932462,-0.01552657,0.02993759,0.01008318,-0.00612815,0.007 12614,-0.00050131,-0.00033526,0.00066829,0.00488308,-0.27844601,-0.047 58618,0.00373618,-0.03555541,-0.00768604,-0.00298449,0.63596808,-0.027 30673,0.02702455,0.00697093,0.00261527,-0.00070816,0.00076298,0.005421 85,-0.00114807,0.00160053,0.02271830,0.04545386,-0.08043164,0.00016781 ,-0.02208916,0.00047371,-0.23415380,0.07210660,0.40274783,0.00541603,- 0.00126348,0.00142235,-0.00039259,-0.00001246,-0.00002669,-0.00011646, 0.00002784,-0.00002087,-0.00540770,-0.01613939,0.00893228,-0.00022299, 0.00001424,-0.00089291,-0.10857268,-0.03426871,0.07798654,0.12082898,- 0.00112406,-0.00290278,-0.00062978,0.00019914,0.00001855,-0.00006449,- 0.00056178,-0.00008320,0.00017643,-0.02129403,-0.02462878,0.02078553,- 0.00023198,-0.00070556,0.00041591,-0.03843069,-0.05781988,0.04735604,0 .04926532,0.08201546,0.00437607,-0.00071601,0.00150487,-0.00037774,0.0 0001768,-0.00011394,-0.00011274,0.00013294,-0.00013319,0.00592615,0.00 644571,0.00000613,-0.00097965,-0.00002886,0.00001150,0.07520825,0.0517 2615,-0.12634847,-0.11033193,-0.05257529,0.14762269,-0.10620729,0.0178 1884,0.00624309,0.00910095,-0.00594301,0.00628647,0.00121870,-0.000498 38,0.00078815,0.06195896,0.10626040,-0.03744323,0.00504474,-0.00211537 ,0.00433427,-0.13873701,0.00705505,0.08270345,-0.00949648,0.01017987,0 .02693615,0.13818335,0.02136363,-0.01255637,-0.00434950,-0.00288047,-0 .00115245,-0.00070803,0.00066408,0.00022320,0.00013396,-0.00197820,-0. 07355012,-0.01316227,-0.00202339,-0.00253309,-0.00095313,0.13497494,-0 .19734071,-0.14123979,-0.00003717,0.00501212,-0.00401262,-0.08696334,0 .56240254,0.00747049,0.00169221,-0.00301801,-0.00009063,0.00208228,-0. 00051711,-0.00020997,0.00023113,0.00000547,-0.00487946,-0.02957773,0.0 0780287,0.00157467,0.00010452,0.00150047,0.13284763,-0.13450933,-0.202 66477,0.02257564,-0.01381147,-0.02106972,-0.20536364,0.10496149,0.4587 9437,0.01073881,-0.00209244,-0.00088491,-0.00067073,0.00084151,-0.0005 2061,0.00007057,0.00008066,0.00009307,-0.00781649,-0.00936287,0.002862 17,-0.00039858,-0.00003075,-0.00035388,-0.01124908,0.01700315,0.027268 17,0.00250113,0.00070725,0.00399532,-0.03533010,-0.02174778,0.05301437 ,0.06119082,0.00108158,-0.00282302,-0.00185364,-0.00017435,0.00095564, 0.00073352,0.00009403,0.00009294,0.00018709,-0.00071649,-0.00174938,-0 .00031029,0.00018679,0.00002704,0.00012653,0.00837162,0.00744095,-0.01 587001,0.00147863,-0.00126076,-0.00046722,-0.01663640,-0.04955749,0.04 555105,0.01649679,0.05664563,0.00602258,-0.00172296,-0.00047358,-0.000 75801,-0.00049487,-0.00003174,-0.00020197,-0.00020108,-0.00015187,-0.0 0368471,-0.00609744,0.00086787,-0.00000152,0.00006763,-0.00011556,0.01 518224,0.00449399,-0.02199073,0.00252389,-0.00107736,0.00055509,0.0706 8693,0.04471756,-0.18724369,-0.07581647,-0.04738633,0.22489120,0.00100 950,-0.00099753,-0.00026971,0.00001185,-0.00006266,-0.00010816,-0.0000 8302,0.00016290,-0.00006002,0.00173469,-0.00026649,0.00544851,0.000077 50,0.00049103,-0.00016359,0.00318333,0.01903072,0.00192877,-0.00147878 ,0.00064889,-0.00127731,-0.03592603,-0.01931259,0.00145463,0.00370059, -0.00865904,0.00488817,0.03638247,0.00017863,0.00042137,-0.00013889,-0 .00004561,0.00015245,0.00025878,-0.00020576,-0.00018475,-0.00018628,0. 00169186,-0.00127745,-0.00098866,-0.00009686,-0.00028154,-0.00007663,0 .00648099,-0.03344772,-0.00707859,0.00033352,0.00032695,-0.00049861,-0 .01634689,-0.22033257,0.02124645,-0.00332386,-0.01114402,0.00739293,0. 01558514,0.26798412,0.00066736,-0.00042957,0.00001351,0.00001415,-0.00 021316,-0.00015214,0.00002002,0.00019807,0.00005180,0.00230940,-0.0016 4976,0.00161510,-0.00008633,-0.00015437,-0.00012872,0.00289440,-0.0187 3719,0.00132964,-0.00084783,-0.00068893,-0.00067069,0.00256635,0.02304 427,-0.03819630,0.00554590,0.02014604,-0.00418275,-0.00962202,-0.01884 099,0.04077325,0.09053170,-0.01379384,-0.00350215,-0.00819285,0.004781 65,-0.00556535,-0.00186695,0.00072707,-0.00108786,-0.05044876,-0.06872 709,0.03033506,-0.00216178,0.00050733,-0.00240899,-0.03917308,0.098299 69,0.03718941,-0.00282426,0.00045069,-0.00278656,0.12664895,-0.0147300 8,0.00263694,-0.01854137,-0.00092624,-0.01647685,-0.00613476,-0.003576 37,-0.00236400,0.09257135,0.09054048,-0.02786914,0.00202016,-0.0068256 2,0.00316080,-0.00458362,-0.00109506,0.00043954,-0.00089357,-0.0356482 4,-0.06248949,0.02671508,-0.00245769,0.00102036,-0.00174234,-0.0146614 0,0.07273526,0.02861966,-0.00235231,0.00011098,-0.00243128,0.09619871, -0.02598159,0.00107077,-0.00867751,0.00036967,-0.00611714,-0.00708712, -0.00265383,-0.00309200,-0.02456932,0.65093377,0.02663718,-0.00226840, -0.00100419,-0.00295263,0.00192018,-0.00220881,-0.00071388,0.00023923, -0.00050006,-0.01254958,-0.02298278,0.01002950,-0.00083830,0.00028256, -0.00076023,-0.00763860,0.02864741,0.01310310,-0.00086734,0.00018815,- 0.00122672,0.04008030,-0.00380729,-0.00937956,-0.01186014,-0.00038549, -0.01072588,-0.00108465,-0.00083946,-0.00000287,-0.12799446,-0.0242836 6,0.38212716,-0.00946991,0.00183845,0.00022985,0.00077218,-0.00032193, 0.00047617,0.00018578,-0.00000308,0.00011312,0.00439969,0.00754768,-0. 00307312,0.00025818,-0.00008044,0.00027326,0.00177272,-0.00890674,-0.0 0368214,0.00027745,-0.00007705,0.00042040,-0.02584806,0.00397679,0.000 81592,-0.00054925,0.00051633,-0.00030609,-0.00094420,-0.00040545,0.000 03671,-0.04656388,0.05543978,0.05633889,0.06373461,0.00059079,-0.00055 088,-0.00007578,-0.00002869,-0.00005844,-0.00003885,0.00009530,-0.0000 5036,0.00009418,-0.00077772,-0.00044475,0.00039456,0.00005711,-0.00007 817,-0.00010014,0.00003086,0.00074334,0.00026070,-0.00000499,0.0000225 7,-0.00005136,0.00382482,0.00006844,-0.00038605,0.00021083,0.00027453, 0.00031654,-0.00054775,0.00026178,-0.00008253,0.04095666,-0.10214247,- 0.07845830,-0.04861474,0.13279817,-0.00386873,0.00076624,-0.00023865,0 .00021668,-0.00003327,0.00030185,0.00016355,-0.00005088,0.00017031,0.0 0085136,0.00298276,-0.00090233,0.00022114,-0.00015184,-0.00004379,0.00 090802,-0.00288142,-0.00141701,0.00014645,-0.00002209,0.00014216,-0.00 426051,0.00050743,0.00115209,-0.00073112,0.00013624,0.00050808,-0.0000 9691,0.00022935,0.00003637,0.05447029,-0.07535792,-0.13024744,-0.06231 090,0.09815233,0.14818069,-0.00932888,0.00200362,0.00007764,0.00080364 ,-0.00034838,0.00047478,0.00020184,-0.00003806,0.00014215,0.00416395,0 .00679781,-0.00278411,0.00021537,-0.00008709,0.00012273,-0.00000640,-0 .00758203,-0.00447176,0.00009827,0.00000955,0.00013834,-0.01847254,0.0 0248895,-0.00827661,0.00053887,0.00000044,0.00038991,-0.00040392,-0.00 018480,-0.00064323,-0.03173659,-0.00777987,0.04277082,0.00137234,-0.00 202738,0.01077156,0.04494834,0.00056907,-0.00056301,-0.00004292,-0.000 09234,0.00000736,-0.00001534,0.00007288,-0.00005421,0.00008731,-0.0007 1041,-0.00039786,0.00024381,0.00007203,-0.00006653,-0.00005285,0.00060 844,0.00060210,0.00046083,0.00001300,0.00006564,-0.00005397,0.00221551 ,0.00042524,0.00170422,-0.00006789,-0.00001721,0.00012141,-0.00051054, 0.00017963,-0.00046317,-0.01995780,-0.07496525,0.07218537,0.00288401,0 .00603268,-0.00912363,0.02849622,0.09952548,-0.00375759,0.00082495,0.0 0025920,0.00037120,-0.00015502,0.00018484,-0.00002314,0.00004142,-0.00 004590,0.00266066,0.00296824,-0.00167106,0.00000058,0.00008081,0.00029 111,-0.00009621,-0.00391682,-0.00176019,0.00009567,-0.00008878,0.00026 525,-0.01300302,0.00175136,-0.00623569,0.00037473,0.00011144,-0.000123 68,-0.00040024,-0.00048194,-0.00010001,0.04712377,0.07962205,-0.172980 84,0.00898443,0.00406768,-0.01975059,-0.04770163,-0.09170510,0.2019844 5,0.07529316,-0.02744182,0.00221893,-0.01239975,0.00603389,-0.01294928 ,-0.00184221,0.00322730,-0.00104238,-0.05233512,-0.04587864,0.02424610 ,-0.00172064,0.00028530,-0.00163848,-0.01510924,0.04937382,0.01703588, -0.00100849,0.00031017,-0.00155941,0.04584090,-0.01698946,-0.00391624, -0.00581006,-0.00110357,-0.00334369,-0.00139766,0.00002805,-0.00065666 ,-0.12052847,-0.13153396,-0.00777673,0.00936531,0.00699666,0.00304906, 0.00647632,-0.01271519,0.00547059,0.19210842,-0.13780054,0.02536205,-0 .00218260,0.01383177,-0.00557831,0.01186499,0.00675402,-0.00688786,0.0 0386062,0.06642554,0.08484888,-0.04206736,0.00310638,-0.00094427,0.003 30068,0.01573287,-0.09793318,-0.03469692,0.00329684,-0.00010406,0.0025 1758,-0.12079736,0.01680853,-0.00036059,0.01052947,0.00084266,0.006293 43,0.00184720,-0.00001357,0.00122644,0.02784786,-0.36890216,0.03479364 ,-0.01264173,-0.03368532,-0.01510647,-0.02088043,-0.02752855,0.0069789 7,0.21409800,0.55293749,0.04033637,-0.01237537,-0.00928143,-0.01100997 ,0.00482125,-0.01092261,-0.00078164,0.00129480,-0.00007849,-0.01890967 ,-0.02445267,0.01410094,-0.00091807,0.00015437,-0.00127090,-0.00289455 ,0.02754555,0.01010678,-0.00093337,0.00005066,-0.00079269,0.02715212,- 0.00837237,-0.00095374,-0.00361141,-0.00067676,-0.00227150,-0.00077360 ,0.00004614,-0.00051339,-0.02091890,-0.02468598,-0.07594865,0.00197470 ,-0.02396127,0.00114225,0.00826938,0.02640435,-0.00138451,-0.11154111, 0.06880011,0.38051948,-0.01736492,0.00479793,-0.00834596,0.00047905,-0 .00020193,0.00031299,-0.00007150,0.00028254,-0.00041922,0.00253594,0.0 0668784,-0.00441805,0.00008477,-0.00001481,0.00014814,0.00131491,-0.00 754484,-0.00254427,0.00017870,-0.00001339,0.00013325,-0.00892269,0.001 49160,0.00009821,0.00084336,0.00000743,0.00043982,0.00015105,-0.000046 58,0.00009740,0.01334280,0.00376027,-0.00262450,0.00367868,-0.00086538 ,0.00186482,-0.00256619,-0.00006940,-0.00128237,-0.02824555,-0.0116537 6,0.01158217,0.03276457,0.00500153,-0.00062712,0.00152084,-0.00013461, 0.00003282,-0.00026320,0.00061186,-0.00013367,0.00067316,-0.00139645,- 0.00188392,0.00130099,-0.00001919,0.00007915,-0.00000043,0.00001431,0. 00238910,0.00078141,-0.00017445,-0.00003103,0.00000695,0.00285916,-0.0 0093392,0.00001732,-0.00024990,-0.00003387,-0.00016407,-0.00015889,-0. 00000647,-0.00013489,-0.00434228,-0.03492819,-0.02706450,-0.00184777,- 0.00272367,-0.00066959,0.00091050,-0.00050015,0.00022753,0.00052155,-0 .08094767,-0.08439547,-0.00059886,0.11464848,-0.01271576,0.00329093,-0 .00626303,0.00030234,-0.00024809,-0.00011755,-0.00019258,0.00059775,-0 .00011871,0.00142146,0.00363077,-0.00182973,0.00012297,0.00004814,0.00 026363,0.00130244,-0.00380073,-0.00161929,-0.00002743,-0.00006969,0.00 029189,-0.00379730,0.00069817,0.00026115,0.00040419,0.00000356,0.00018 442,-0.00003579,-0.00002986,-0.00004361,0.00238963,-0.00808442,-0.0008 8071,0.00124241,-0.00010650,0.00047711,-0.00127855,0.00029904,0.000595 12,0.01255932,-0.09289686,-0.17052151,-0.00839630,0.10424664,0.1990694 3,-0.02482550,0.00640027,0.00086309,-0.00068665,-0.00012508,-0.0003978 7,-0.00042794,0.00069432,0.00005614,0.00477965,0.00719079,-0.00363751, 0.00027065,-0.00001947,0.00040786,0.00126827,-0.00833804,-0.00287294,0 .00021926,-0.00003787,0.00029146,-0.00904271,0.00169908,0.00024699,0.0 0077834,-0.00001759,0.00045474,0.00011845,-0.00006606,0.00006912,0.005 06902,-0.00325782,0.01106976,-0.00244160,0.00010343,-0.00139487,0.0036 9713,-0.00080798,0.00118384,-0.08869260,-0.05968683,0.08297361,0.00179 874,-0.00099666,0.00670014,0.10811768,0.00647655,-0.00097817,0.0000596 6,0.00017527,0.00041049,-0.00017486,0.00083375,-0.00025716,0.00006512, -0.00168334,-0.00220930,0.00119718,-0.00009585,0.00002902,-0.00011234, 0.00005643,0.00265099,0.00076644,-0.00017657,-0.00003598,-0.00001254,0 .00288839,-0.00100039,-0.00001688,-0.00031604,-0.00006287,-0.00014142, -0.00016367,0.00001509,-0.00012779,-0.02294674,-0.02883783,0.02183385, 0.00069584,-0.00046715,0.00062249,-0.00177960,-0.00274504,-0.00032681, -0.04521128,-0.05827674,0.04980347,0.00398139,0.00560029,-0.00757930,0 .05726570,0.08616491,-0.00418446,0.00119210,0.00114229,-0.00072789,0.0 0015613,0.00051033,-0.00018940,-0.00017109,0.00003959,0.00196318,0.002 31377,-0.00147366,0.00014524,-0.00003423,0.00014325,-0.00036610,-0.003 12683,-0.00086231,0.00026488,0.00005486,-0.00004540,-0.00390444,0.0007 9014,-0.00023717,0.00021863,-0.00004665,0.00030385,0.00017318,-0.00001 338,0.00017152,0.00895827,0.01322269,0.00060590,-0.00153215,-0.0000251 2,0.00048878,0.00199716,-0.00005078,0.00047219,0.07984306,0.04767642,- 0.13193036,0.01335309,0.00391917,-0.01974894,-0.09601224,-0.06585688,0 .15042000||0.00002784,0.00000881,-0.00002264,0.00000799,-0.00000247,0. 00000583,0.00000366,0.00000081,0.00000279,-0.00001771,0.00000005,0.000 02454,-0.00000055,-0.00000007,0.00000080,-0.00001180,-0.00001473,-0.00 000318,0.00000114,0.00000062,0.00000218,0.00000285,-0.00000467,0.00000 203,0.00000390,0.00000788,0.00000926,0.00000763,0.00000254,-0.00000033 ,-0.00001261,-0.00002701,-0.00000680,0.00001063,-0.00000334,0.00000396 ,-0.00001537,0.00000337,-0.00000683,0.00001428,0.00002690,-0.00000081, -0.00000396,0.00000264,0.00000269,-0.00001791,-0.00000133,-0.00001351| ||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 10:48:07 2017.