Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10696. 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 21-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\product_q1_llt15_freq.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=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 -0.08974 1.40853 0.32669 H -0.1815 1.56864 1.42251 H -0.10272 2.47451 0.0316 C -1.25841 0.66935 -0.25687 H -2.06828 1.26711 -0.65964 C -1.25887 -0.66849 -0.25688 C -0.09071 -1.40847 0.32667 H -0.10442 -2.47444 0.03157 H -2.06915 -1.26568 -0.65965 H -0.17751 -1.39545 1.43444 C 1.24745 -0.77088 -0.09242 H 2.04855 -1.14412 0.57197 H 1.50426 -1.12709 -1.10932 C 1.24799 0.77003 -0.09239 H 2.1992 1.12585 -0.53454 H 1.23806 1.14296 0.94843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1112 estimate D2E/DX2 ! ! R2 R(1,3) 1.1062 estimate D2E/DX2 ! ! R3 R(1,4) 1.5009 estimate D2E/DX2 ! ! R4 R(1,14) 1.5404 estimate D2E/DX2 ! ! R5 R(4,5) 1.0842 estimate D2E/DX2 ! ! R6 R(4,6) 1.3378 estimate D2E/DX2 ! ! R7 R(6,7) 1.5009 estimate D2E/DX2 ! ! R8 R(6,9) 1.0842 estimate D2E/DX2 ! ! R9 R(7,8) 1.1062 estimate D2E/DX2 ! ! R10 R(7,10) 1.1112 estimate D2E/DX2 ! ! R11 R(7,11) 1.5404 estimate D2E/DX2 ! ! R12 R(11,12) 1.1057 estimate D2E/DX2 ! ! R13 R(11,13) 1.1077 estimate D2E/DX2 ! ! R14 R(11,14) 1.5409 estimate D2E/DX2 ! ! R15 R(14,15) 1.1077 estimate D2E/DX2 ! ! R16 R(14,16) 1.1057 estimate D2E/DX2 ! ! A1 A(2,1,3) 97.08 estimate D2E/DX2 ! ! A2 A(2,1,4) 112.9591 estimate D2E/DX2 ! ! A3 A(2,1,14) 113.5601 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.2074 estimate D2E/DX2 ! ! A5 A(3,1,14) 109.6979 estimate D2E/DX2 ! ! A6 A(4,1,14) 111.4862 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.0358 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.5221 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.4421 estimate D2E/DX2 ! ! A10 A(4,6,7) 119.522 estimate D2E/DX2 ! ! A11 A(4,6,9) 123.4421 estimate D2E/DX2 ! ! A12 A(7,6,9) 117.0358 estimate D2E/DX2 ! ! A13 A(6,7,8) 111.2076 estimate D2E/DX2 ! ! A14 A(6,7,10) 108.7244 estimate D2E/DX2 ! ! A15 A(6,7,11) 111.4858 estimate D2E/DX2 ! ! A16 A(8,7,10) 106.0378 estimate D2E/DX2 ! ! A17 A(8,7,11) 109.698 estimate D2E/DX2 ! ! A18 A(10,7,11) 109.5251 estimate D2E/DX2 ! ! A19 A(7,11,12) 109.0387 estimate D2E/DX2 ! ! A20 A(7,11,13) 108.5461 estimate D2E/DX2 ! ! A21 A(7,11,14) 114.4695 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9692 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.7131 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.7553 estimate D2E/DX2 ! ! A25 A(1,14,11) 114.4695 estimate D2E/DX2 ! ! A26 A(1,14,15) 136.155 estimate D2E/DX2 ! ! A27 A(1,14,16) 66.1898 estimate D2E/DX2 ! ! A28 A(11,14,15) 108.7552 estimate D2E/DX2 ! ! A29 A(11,14,16) 109.7131 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9693 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 93.3488 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -86.5544 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -14.5877 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 165.5091 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -137.359 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 42.7378 estimate D2E/DX2 ! ! D7 D(2,1,14,11) 88.5239 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -101.8122 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -13.2623 estimate D2E/DX2 ! ! D10 D(3,1,14,11) -164.0824 estimate D2E/DX2 ! ! D11 D(3,1,14,15) 5.5815 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 94.1314 estimate D2E/DX2 ! ! D13 D(4,1,14,11) -40.4508 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 129.2131 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -142.237 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -0.0003 estimate D2E/DX2 ! ! D17 D(1,4,6,9) 179.8967 estimate D2E/DX2 ! ! D18 D(5,4,6,7) -179.8969 estimate D2E/DX2 ! ! D19 D(5,4,6,9) 0.0001 estimate D2E/DX2 ! ! D20 D(4,6,7,8) -165.5094 estimate D2E/DX2 ! ! D21 D(4,6,7,10) 78.104 estimate D2E/DX2 ! ! D22 D(4,6,7,11) -42.7382 estimate D2E/DX2 ! ! D23 D(9,6,7,8) 14.5872 estimate D2E/DX2 ! ! D24 D(9,6,7,10) -101.7995 estimate D2E/DX2 ! ! D25 D(9,6,7,11) 137.3584 estimate D2E/DX2 ! ! D26 D(6,7,11,12) 163.7573 estimate D2E/DX2 ! ! D27 D(6,7,11,13) -81.234 estimate D2E/DX2 ! ! D28 D(6,7,11,14) 40.4532 estimate D2E/DX2 ! ! D29 D(8,7,11,12) -72.6111 estimate D2E/DX2 ! ! D30 D(8,7,11,13) 42.3976 estimate D2E/DX2 ! ! D31 D(8,7,11,14) 164.0847 estimate D2E/DX2 ! ! D32 D(10,7,11,12) 43.3846 estimate D2E/DX2 ! ! D33 D(10,7,11,13) 158.3932 estimate D2E/DX2 ! ! D34 D(10,7,11,14) -79.9196 estimate D2E/DX2 ! ! D35 D(7,11,14,1) -0.0016 estimate D2E/DX2 ! ! D36 D(7,11,14,15) -172.4594 estimate D2E/DX2 ! ! D37 D(7,11,14,16) 72.0537 estimate D2E/DX2 ! ! D38 D(12,11,14,1) -122.9423 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 64.6 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -50.8869 estimate D2E/DX2 ! ! D41 D(13,11,14,1) 121.5709 estimate D2E/DX2 ! ! D42 D(13,11,14,15) -50.8869 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -166.3738 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089743 1.408529 0.326693 2 1 0 -0.181502 1.568637 1.422509 3 1 0 -0.102719 2.474513 0.031599 4 6 0 -1.258407 0.669352 -0.256874 5 1 0 -2.068276 1.267112 -0.659637 6 6 0 -1.258867 -0.668486 -0.256883 7 6 0 -0.090708 -1.408472 0.326669 8 1 0 -0.104417 -2.474444 0.031567 9 1 0 -2.069145 -1.265684 -0.659654 10 1 0 -0.177507 -1.395452 1.434444 11 6 0 1.247453 -0.770880 -0.092420 12 1 0 2.048548 -1.144122 0.571969 13 1 0 1.504258 -1.127091 -1.109322 14 6 0 1.247987 0.770026 -0.092386 15 1 0 2.199204 1.125849 -0.534538 16 1 0 1.238064 1.142956 0.948431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111246 0.000000 3 H 1.106151 1.661761 0.000000 4 C 1.500903 2.188325 2.162738 0.000000 5 H 2.215274 2.825980 2.408119 1.084169 0.000000 6 C 2.453855 2.997631 3.361301 1.337838 2.136327 7 C 2.817001 3.173686 3.894199 2.453853 3.470205 8 H 3.894200 4.276349 4.948957 3.361301 4.281792 9 H 3.470206 3.991487 4.281791 2.136327 2.532796 10 H 3.016144 2.964115 4.117062 2.879638 3.879359 11 C 2.591056 3.132134 3.517232 2.894935 3.933091 12 H 3.338933 3.613254 4.244345 3.861557 4.927387 13 H 3.321498 4.064345 4.105561 3.403850 4.324052 14 C 1.540401 2.230723 2.178315 2.513802 3.400951 15 H 2.461891 3.113496 2.727317 3.498651 4.271650 16 H 1.490019 1.555995 2.100315 2.812370 3.678747 6 7 8 9 10 6 C 0.000000 7 C 1.500902 0.000000 8 H 2.162740 1.106151 0.000000 9 H 1.084168 2.215273 2.408120 0.000000 10 H 2.135042 1.111247 1.771336 2.824957 0.000000 11 C 2.513796 1.540401 2.178315 3.400942 2.179889 12 H 3.442705 2.169440 2.587866 4.299659 2.400490 13 H 2.927769 2.164523 2.388477 3.604250 3.061225 14 C 2.894943 2.591055 3.517236 3.933100 3.008744 15 H 3.905763 3.522521 4.311526 4.894271 3.985298 16 H 3.311913 2.943129 3.965914 4.396034 2.946789 11 12 13 14 15 11 C 0.000000 12 H 1.105656 0.000000 13 H 1.107666 1.767281 0.000000 14 C 1.540906 2.178584 2.167692 0.000000 15 H 2.167690 2.529787 2.426739 1.107665 0.000000 16 H 2.178584 2.455470 3.075438 1.105656 1.767281 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 1.414802 0.022165 0.272585 2 1 0 1.602849 0.020509 1.367803 3 1 0 2.473510 0.007233 -0.047550 4 6 0 0.721994 1.266677 -0.200611 5 1 0 1.350302 2.076030 -0.555012 6 6 0 -0.613869 1.330955 -0.166695 7 6 0 -1.398039 0.157507 0.343994 8 1 0 -2.468140 0.245004 0.077914 9 1 0 -1.178755 2.197718 -0.490802 10 1 0 -1.356853 0.156996 1.454477 11 6 0 -0.836681 -1.172814 -0.192624 12 1 0 -1.234723 -2.004527 0.417532 13 1 0 -1.227017 -1.332308 -1.216892 14 6 0 0.701950 -1.246853 -0.231665 15 1 0 1.000614 -2.176609 -0.754422 16 1 0 1.097270 -1.335869 0.797059 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6255819 4.6145073 2.5854378 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.673589221260 0.041886356306 0.515110158142 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 3.028946407819 0.038756665342 2.584772288552 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 4.674256417417 0.013667637086 -0.089856718261 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 1.364370664844 2.393673412080 -0.379100679904 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 2.551700384438 3.923128722482 -1.048821381947 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 -1.160043784264 2.515139735738 -0.315008512341 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 C7 Shell 7 SP 6 bf 16 - 19 -2.641911424280 0.297644306412 0.650054956496 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 H8 Shell 8 S 6 bf 20 - 20 -4.664108126110 0.462991240609 0.147236212727 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 H9 Shell 9 S 6 bf 21 - 21 -2.227523296859 4.153085336963 -0.927482236288 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 -2.564080764821 0.296678747822 2.748563683920 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 -1.581098324575 -2.216296327812 -0.364007271145 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 -2.333288001902 -3.788007022248 0.789021608292 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 -2.318725621989 -2.517696862630 -2.299592864293 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 1.326492980581 -2.356211145653 -0.437783963181 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 1.890887153987 -4.113195827741 -1.425651645341 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 2.073539446622 -2.524426660115 1.506222924243 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 146.8259658345 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) = 0.838392002060E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0040 ********************************************************************** 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 -- -1.09138 -0.96978 -0.94231 -0.79864 -0.76022 Alpha occ. eigenvalues -- -0.62775 -0.61388 -0.58237 -0.53275 -0.50085 Alpha occ. eigenvalues -- -0.49578 -0.47652 -0.44748 -0.43069 -0.41346 Alpha occ. eigenvalues -- -0.34971 -0.34426 Alpha virt. eigenvalues -- 0.05408 0.13780 0.15658 0.16480 0.16940 Alpha virt. eigenvalues -- 0.18180 0.19625 0.20978 0.21494 0.22473 Alpha virt. eigenvalues -- 0.22589 0.23263 0.23583 0.23978 0.24140 Alpha virt. eigenvalues -- 0.24525 0.24774 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09138 -0.96978 -0.94231 -0.79864 -0.76022 1 1 C 1S 0.43362 -0.38254 0.17119 0.25882 -0.17654 2 1PX -0.08124 -0.05571 -0.00233 0.12383 -0.06969 3 1PY -0.03444 0.10715 0.18258 -0.04638 -0.30888 4 1PZ -0.01124 -0.02170 -0.02371 0.09301 0.01700 5 2 H 1S 0.19198 -0.19096 0.06281 0.18179 -0.07192 6 3 H 1S 0.16155 -0.19339 0.08025 0.16558 -0.12197 7 4 C 1S 0.33012 0.07575 0.48401 -0.26681 -0.24014 8 1PX -0.05042 -0.19666 -0.06596 0.11202 -0.28050 9 1PY -0.10250 0.08292 0.02611 -0.13546 0.05706 10 1PZ 0.03863 -0.02233 0.01047 0.07619 -0.02686 11 5 H 1S 0.10162 0.01343 0.21336 -0.15677 -0.17815 12 6 C 1S 0.29767 0.39746 0.32744 -0.08424 0.33793 13 1PX 0.06950 -0.05621 0.19297 -0.25563 -0.13866 14 1PY -0.08952 -0.06112 0.07306 -0.13346 0.07650 15 1PZ 0.02669 0.02802 -0.01803 0.09963 -0.00996 16 7 C 1S 0.29909 0.45433 -0.17654 0.39550 -0.03457 17 1PX 0.08727 0.01520 0.03978 -0.11359 0.04592 18 1PY -0.01290 0.05068 0.17478 0.09844 0.25488 19 1PZ -0.03176 -0.03599 0.00574 0.08798 -0.00815 20 8 H 1S 0.10206 0.20645 -0.09338 0.23237 -0.02889 21 9 H 1S 0.08772 0.17117 0.13329 -0.03882 0.23665 22 10 H 1S 0.12644 0.18467 -0.07602 0.22546 -0.02030 23 11 C 1S 0.31434 0.16763 -0.44314 -0.30131 -0.27171 24 1PX 0.06536 -0.12884 -0.00350 -0.11559 0.20419 25 1PY 0.06323 0.10190 0.02910 0.17801 0.00168 26 1PZ 0.02954 0.01814 -0.01503 0.09562 -0.00415 27 12 H 1S 0.12107 0.06663 -0.21832 -0.16069 -0.16908 28 13 H 1S 0.11665 0.08396 -0.19492 -0.17775 -0.16134 29 14 C 1S 0.38390 -0.27457 -0.25369 -0.19153 0.34695 30 1PX -0.01289 -0.13726 0.12260 0.19149 0.12607 31 1PY 0.08995 -0.03585 0.07951 0.12501 -0.10132 32 1PZ 0.08380 -0.08171 -0.01246 0.09042 0.05435 33 15 H 1S 0.12361 -0.10854 -0.12844 -0.14264 0.20987 34 16 H 1S 0.24207 -0.22297 -0.10138 0.02788 0.21798 6 7 8 9 10 O O O O O Eigenvalues -- -0.62775 -0.61388 -0.58237 -0.53275 -0.50085 1 1 C 1S 0.15572 -0.08944 -0.08432 -0.02982 -0.06118 2 1PX 0.31585 0.20753 -0.01972 -0.11814 -0.02669 3 1PY -0.04062 0.00847 -0.11365 -0.34524 -0.00814 4 1PZ 0.17571 -0.11782 0.36176 -0.18358 0.37429 5 2 H 1S 0.21884 -0.09561 0.20968 -0.15705 0.24741 6 3 H 1S 0.23638 0.11618 -0.13093 -0.05664 -0.13949 7 4 C 1S -0.19808 0.14393 0.02059 0.02593 0.07529 8 1PX -0.03424 0.28181 -0.13786 -0.05055 -0.24636 9 1PY 0.07877 0.31909 0.24530 0.12899 0.06015 10 1PZ -0.01023 -0.14910 0.05646 -0.25132 0.10024 11 5 H 1S -0.07247 0.36873 0.06379 0.11935 -0.05776 12 6 C 1S 0.23285 -0.10477 -0.00741 -0.06131 -0.04808 13 1PX -0.23820 -0.09724 0.17860 0.08907 0.30419 14 1PY 0.26381 0.20948 0.20021 0.07513 -0.16533 15 1PZ -0.13168 -0.05506 0.05132 -0.24836 0.05269 16 7 C 1S -0.16241 0.12635 -0.03125 0.02029 0.04092 17 1PX -0.07037 -0.34075 0.01370 -0.14426 -0.21489 18 1PY 0.04929 0.00891 -0.16002 -0.28576 -0.01528 19 1PZ -0.22004 0.12604 0.30081 -0.26729 -0.19981 20 8 H 1S 0.00688 0.26030 -0.08242 0.14064 0.21126 21 9 H 1S 0.35942 0.10118 0.02766 0.02844 -0.26008 22 10 H 1S -0.21685 0.13515 0.19344 -0.18424 -0.12852 23 11 C 1S 0.16785 -0.10393 0.02950 0.01210 -0.08069 24 1PX -0.18496 -0.05508 -0.07722 -0.17288 -0.21440 25 1PY -0.16363 -0.11253 -0.15139 0.27702 0.05084 26 1PZ -0.14604 0.01468 0.36579 0.02247 -0.28933 27 12 H 1S 0.15166 0.02741 0.24935 -0.09308 -0.13539 28 13 H 1S 0.22412 -0.03060 -0.18266 0.00606 0.20557 29 14 C 1S -0.19532 0.15108 -0.12440 0.00146 -0.02739 30 1PX 0.00900 0.15449 -0.00521 0.18786 0.18705 31 1PY -0.01416 -0.27311 -0.05557 0.34565 -0.26167 32 1PZ 0.00683 -0.10996 0.34461 0.22738 -0.03889 33 15 H 1S -0.09072 0.27746 -0.15344 -0.23562 0.19050 34 16 H 1S -0.03128 0.04244 0.20942 0.14584 0.09068 11 12 13 14 15 O O O O O Eigenvalues -- -0.49578 -0.47652 -0.44748 -0.43069 -0.41346 1 1 C 1S -0.02990 -0.10017 0.06524 -0.05066 -0.02542 2 1PX -0.31867 0.36696 -0.05221 -0.03513 0.28108 3 1PY 0.14334 -0.11106 -0.15501 -0.20964 -0.10157 4 1PZ 0.30802 0.16784 0.01736 -0.10111 -0.03189 5 2 H 1S 0.18400 0.11812 0.04733 -0.11243 -0.01253 6 3 H 1S -0.31986 0.18318 -0.00705 -0.03069 0.22486 7 4 C 1S 0.04433 -0.05804 -0.04274 0.02864 -0.00203 8 1PX 0.35500 0.03810 -0.11449 0.12290 -0.21921 9 1PY 0.07959 0.35538 0.08987 0.16767 0.09419 10 1PZ 0.05841 -0.12733 0.05575 -0.04775 -0.12908 11 5 H 1S 0.21260 0.22535 -0.04403 0.20049 -0.01374 12 6 C 1S -0.06935 0.00364 -0.06015 0.02210 -0.00466 13 1PX -0.30491 -0.01998 0.14115 -0.12256 0.20037 14 1PY 0.05643 -0.14529 0.31356 -0.27066 -0.17298 15 1PZ 0.00473 0.03525 0.04304 0.23270 -0.01929 16 7 C 1S 0.00465 0.09936 -0.03792 -0.01552 -0.00260 17 1PX -0.10041 0.42508 -0.12577 0.16796 -0.29869 18 1PY 0.13697 -0.11391 -0.07721 0.41945 0.23820 19 1PZ -0.16962 -0.06186 0.44028 0.08043 -0.06923 20 8 H 1S 0.11635 -0.26033 -0.01023 -0.13153 0.27169 21 9 H 1S 0.11708 -0.09307 0.09613 -0.17583 -0.21233 22 10 H 1S -0.12188 0.01765 0.32581 0.06236 -0.07316 23 11 C 1S 0.00623 0.06224 0.01911 -0.01082 0.01000 24 1PX 0.26757 0.13328 0.11841 -0.18497 0.39894 25 1PY 0.07320 0.38727 0.06514 -0.30133 -0.20676 26 1PZ -0.11463 -0.04621 -0.42975 -0.25753 0.03188 27 12 H 1S -0.16152 -0.25099 -0.25436 0.11950 0.03210 28 13 H 1S 0.00544 -0.01183 0.28561 0.27118 -0.10981 29 14 C 1S 0.03892 -0.00950 0.03875 -0.06693 0.01034 30 1PX -0.29863 -0.11674 -0.10351 0.19723 -0.39778 31 1PY 0.05540 -0.09608 0.27210 0.12388 0.10371 32 1PZ 0.16620 -0.03766 -0.15070 0.21970 0.10004 33 15 H 1S -0.13323 0.03082 -0.10747 -0.16008 -0.20721 34 16 H 1S 0.08328 -0.00962 -0.10938 0.15544 -0.03002 16 17 18 19 20 O O V V V Eigenvalues -- -0.34971 -0.34426 0.05408 0.13780 0.15658 1 1 C 1S -0.03549 -0.09695 0.01673 -0.21732 0.20874 2 1PX 0.09382 0.14743 -0.02327 0.24708 -0.29952 3 1PY 0.03794 0.30535 -0.01882 0.56525 0.16538 4 1PZ -0.18949 -0.13381 -0.01496 0.05262 -0.09465 5 2 H 1S -0.21037 -0.17130 0.11115 0.08457 -0.02998 6 3 H 1S 0.12119 0.11011 -0.03955 -0.10785 0.15602 7 4 C 1S 0.00829 0.04237 -0.00547 -0.05142 -0.14191 8 1PX 0.01282 0.01121 -0.02436 -0.02648 -0.18720 9 1PY 0.18930 -0.25124 -0.25463 0.11305 0.30196 10 1PZ 0.59912 -0.08074 -0.63258 -0.11541 -0.06504 11 5 H 1S -0.04435 -0.12883 0.00721 -0.12305 -0.03198 12 6 C 1S 0.00557 0.00144 0.00846 -0.02100 -0.09639 13 1PX 0.04626 0.02668 0.02903 0.06215 0.00342 14 1PY 0.23938 0.02648 0.25297 0.10344 0.18056 15 1PZ 0.55968 -0.18313 0.64394 -0.01840 -0.13568 16 7 C 1S -0.00595 -0.00709 -0.01503 -0.01968 -0.02707 17 1PX -0.04898 -0.00359 -0.01672 0.00140 -0.04771 18 1PY -0.07256 -0.06959 0.01140 0.20250 0.42771 19 1PZ -0.16550 0.11702 -0.00122 0.01067 0.02257 20 8 H 1S 0.07434 -0.03321 0.03287 0.00878 -0.08991 21 9 H 1S 0.00246 0.06644 -0.00547 -0.06853 -0.16340 22 10 H 1S -0.16775 0.10921 -0.11210 0.00259 0.01140 23 11 C 1S 0.04881 -0.00972 0.03923 0.06693 0.02300 24 1PX 0.00830 0.01992 -0.04643 0.04080 -0.34761 25 1PY 0.13267 0.08558 0.08052 0.15036 0.28684 26 1PZ 0.02871 -0.20541 0.03282 0.03202 0.12052 27 12 H 1S -0.05693 -0.19272 -0.02603 0.12254 0.01320 28 13 H 1S -0.01718 0.15892 -0.00251 0.01666 0.02101 29 14 C 1S 0.04057 -0.07847 -0.04619 0.23449 0.02416 30 1PX -0.00883 -0.09379 -0.06049 0.29797 -0.29197 31 1PY 0.00545 -0.35075 -0.07973 0.39092 -0.03724 32 1PZ 0.14313 0.53280 0.01228 -0.15031 0.13732 33 15 H 1S -0.05168 -0.08301 0.02969 -0.12830 0.19607 34 16 H 1S 0.07663 0.34051 -0.00385 0.25244 -0.09266 21 22 23 24 25 V V V V V Eigenvalues -- 0.16480 0.16940 0.18180 0.19625 0.20978 1 1 C 1S 0.11395 -0.19460 0.06620 0.00519 0.02546 2 1PX -0.02347 0.24461 -0.06249 -0.16454 0.12319 3 1PY -0.12202 -0.34928 0.09985 0.06591 0.05924 4 1PZ -0.03283 0.15147 0.05873 0.60230 -0.01510 5 2 H 1S -0.01240 -0.05188 -0.06365 -0.58349 0.01790 6 3 H 1S -0.09769 -0.04977 0.03498 0.39179 -0.12923 7 4 C 1S 0.01298 0.22876 -0.04051 -0.02538 -0.13873 8 1PX 0.10656 0.22835 -0.19723 -0.00629 0.19027 9 1PY 0.01479 -0.34096 0.04043 -0.10381 0.04631 10 1PZ -0.00574 0.15147 -0.00460 -0.07186 -0.00175 11 5 H 1S -0.11771 -0.02117 0.14876 0.07974 -0.03421 12 6 C 1S -0.18878 -0.01616 0.14641 -0.07641 0.06556 13 1PX 0.25628 0.08167 -0.28575 0.06524 0.23498 14 1PY 0.29754 -0.02464 -0.24620 0.03625 -0.09033 15 1PZ -0.12447 -0.05971 0.06358 0.03799 -0.03292 16 7 C 1S 0.12193 -0.16708 -0.23378 0.03189 0.02144 17 1PX 0.26089 -0.17415 -0.28626 0.12017 0.31925 18 1PY 0.31565 0.36690 -0.07132 -0.00771 -0.02101 19 1PZ -0.13783 0.17405 0.32394 -0.01763 0.31904 20 8 H 1S 0.15097 -0.03925 -0.00079 0.09467 0.38639 21 9 H 1S 0.01342 0.07863 -0.07169 0.08426 0.12990 22 10 H 1S 0.04213 -0.04847 -0.16718 -0.01940 -0.36756 23 11 C 1S 0.17471 0.14768 0.23747 -0.06258 -0.10067 24 1PX 0.41821 -0.17961 0.26893 0.02342 -0.17349 25 1PY 0.06898 0.39495 0.19791 -0.03328 -0.15526 26 1PZ 0.03651 0.15081 0.20298 -0.05601 0.21535 27 12 H 1S 0.06850 0.05007 -0.08091 0.07204 -0.22944 28 13 H 1S 0.08138 0.02380 0.18591 -0.00854 0.22572 29 14 C 1S -0.23207 -0.00159 -0.10069 0.01933 0.12363 30 1PX 0.37098 -0.10796 0.33561 0.04069 -0.12516 31 1PY -0.16314 0.01401 -0.00862 0.14542 0.14751 32 1PZ 0.13630 -0.09968 0.17549 -0.02724 0.14868 33 15 H 1S 0.04293 0.00863 0.10255 0.07038 0.14342 34 16 H 1S -0.20538 0.07752 -0.21652 0.02966 -0.14253 26 27 28 29 30 V V V V V Eigenvalues -- 0.21494 0.22473 0.22589 0.23263 0.23583 1 1 C 1S -0.16958 0.10408 0.42483 -0.12312 0.20486 2 1PX -0.31839 0.04652 0.09865 -0.11745 0.19761 3 1PY -0.02476 0.05298 -0.01891 0.03258 0.07566 4 1PZ -0.16573 -0.09414 0.05640 -0.03470 -0.02219 5 2 H 1S 0.20092 0.01514 -0.34015 0.08966 -0.11419 6 3 H 1S 0.31711 -0.13632 -0.32181 0.14024 -0.27254 7 4 C 1S -0.00031 -0.30796 -0.12517 -0.35411 -0.14255 8 1PX -0.15877 0.02673 0.09649 0.11551 -0.41166 9 1PY 0.00914 -0.05114 0.09871 -0.20352 -0.17688 10 1PZ 0.05078 0.04111 -0.03612 0.07482 0.08681 11 5 H 1S 0.09160 0.26628 -0.02195 0.34734 0.44374 12 6 C 1S -0.16964 0.10861 0.27926 0.26054 -0.38147 13 1PX -0.06326 0.17908 -0.01267 0.18648 0.05621 14 1PY -0.03607 -0.14999 0.12496 0.07133 -0.06358 15 1PZ -0.03188 0.03959 -0.07144 -0.01723 0.02992 16 7 C 1S -0.01181 -0.19309 0.01096 -0.29480 0.14402 17 1PX 0.20356 0.06358 -0.00507 0.02523 -0.02463 18 1PY 0.05066 -0.05288 -0.02086 0.02664 0.13665 19 1PZ 0.24357 0.08976 0.13488 -0.25164 -0.08050 20 8 H 1S 0.26232 0.21482 0.03665 0.14970 -0.14601 21 9 H 1S 0.11630 0.11675 -0.32600 -0.16438 0.34283 22 10 H 1S -0.25755 0.03582 -0.12335 0.40014 -0.01573 23 11 C 1S 0.02283 -0.08761 0.10778 0.05442 0.03269 24 1PX 0.07180 0.03649 0.01026 -0.03083 -0.04026 25 1PY 0.07934 0.29925 -0.00310 -0.04956 -0.08321 26 1PZ 0.01247 -0.39594 0.00990 0.25887 0.11901 27 12 H 1S 0.05784 0.48344 -0.07903 -0.21834 -0.13967 28 13 H 1S 0.02399 -0.26850 -0.06626 0.16693 0.06136 29 14 C 1S -0.15512 -0.07435 -0.14482 0.02323 0.02015 30 1PX 0.02108 -0.05180 -0.05137 0.03725 -0.01813 31 1PY -0.19401 0.02230 -0.19302 -0.02808 -0.02935 32 1PZ -0.33941 0.11207 -0.30881 -0.07433 -0.06603 33 15 H 1S -0.23489 0.14754 -0.17838 -0.08265 -0.06150 34 16 H 1S 0.35888 -0.02056 0.31540 0.03914 0.06267 31 32 33 34 V V V V Eigenvalues -- 0.23978 0.24140 0.24525 0.24774 1 1 C 1S -0.01902 0.08952 -0.08773 0.15771 2 1PX 0.16075 -0.09517 -0.02173 0.05624 3 1PY -0.04906 0.02974 -0.02412 -0.01837 4 1PZ -0.03304 -0.06268 -0.04514 0.03741 5 2 H 1S -0.01105 -0.04521 0.06261 -0.09818 6 3 H 1S -0.11671 -0.00333 0.04529 -0.10511 7 4 C 1S 0.23238 -0.05097 -0.14210 0.12549 8 1PX -0.24811 0.18755 0.06335 -0.05064 9 1PY -0.07939 0.25995 -0.14297 0.12628 10 1PZ 0.04547 -0.10273 0.06614 -0.06274 11 5 H 1S 0.02642 -0.24468 0.16743 -0.14773 12 6 C 1S -0.10477 -0.03465 0.13139 -0.07695 13 1PX -0.36362 0.23738 0.09136 -0.10513 14 1PY 0.15501 -0.32962 0.17370 -0.10491 15 1PZ -0.03344 0.13168 -0.06854 0.07208 16 7 C 1S -0.19287 -0.10401 0.35079 -0.20433 17 1PX 0.24001 -0.17365 -0.14560 0.07693 18 1PY -0.05509 -0.00695 -0.06130 -0.07509 19 1PZ -0.07928 -0.11448 0.02858 -0.11121 20 8 H 1S 0.29108 -0.10137 -0.31260 0.14374 21 9 H 1S -0.20475 0.37855 -0.17110 0.08757 22 10 H 1S 0.16663 0.16107 -0.23257 0.19456 23 11 C 1S -0.06023 0.04626 -0.37009 -0.40339 24 1PX 0.03528 0.10761 0.21794 0.05938 25 1PY -0.03200 -0.00165 0.05462 0.21818 26 1PZ 0.04465 0.14049 0.10817 0.19099 27 12 H 1S -0.00471 -0.07919 0.26218 0.28889 28 13 H 1S 0.06870 0.10739 0.39198 0.43808 29 14 C 1S -0.28594 -0.35219 -0.15017 0.21425 30 1PX -0.13438 -0.06297 -0.09044 -0.07078 31 1PY 0.27191 0.12059 0.12274 -0.21482 32 1PZ 0.01421 -0.12233 -0.01235 -0.06666 33 15 H 1S 0.41705 0.27452 0.18305 -0.29528 34 16 H 1S 0.21100 0.31458 0.12167 -0.10041 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.06973 2 1PX 0.02770 1.07501 3 1PY 0.02025 -0.01317 0.96661 4 1PZ 0.02230 -0.06453 -0.01108 1.09584 5 2 H 1S 0.51426 0.03439 -0.02534 0.83012 0.87761 6 3 H 1S 0.48290 0.79927 0.00405 -0.31438 0.03628 7 4 C 1S 0.23086 -0.22878 0.39182 -0.14703 -0.00615 8 1PX 0.18832 -0.08938 0.30755 -0.11117 -0.00675 9 1PY -0.37335 0.30795 -0.44759 0.22888 0.02849 10 1PZ 0.13359 -0.11487 0.23341 0.06018 0.01874 11 5 H 1S -0.02177 0.01300 -0.02421 0.01525 0.03314 12 6 C 1S -0.00180 0.00927 -0.00165 -0.00623 0.00066 13 1PX -0.00904 0.01765 -0.02258 0.00059 0.00154 14 1PY 0.00545 0.01324 0.00649 -0.01932 -0.03588 15 1PZ -0.00937 0.00868 -0.01961 -0.04100 -0.09701 16 7 C 1S -0.02747 0.01882 -0.00200 0.01041 0.00351 17 1PX -0.01893 0.00768 -0.00599 0.01458 0.00701 18 1PY -0.00091 0.00143 -0.04469 -0.00073 0.00201 19 1PZ 0.01337 -0.01705 0.00076 -0.01314 0.00409 20 8 H 1S 0.00885 -0.00446 0.00112 -0.00271 -0.00051 21 9 H 1S 0.04614 -0.04134 0.06959 -0.02294 0.00010 22 10 H 1S 0.00299 -0.00840 0.00279 0.00590 0.01913 23 11 C 1S -0.00370 0.01112 0.00141 -0.00760 -0.00370 24 1PX -0.00930 0.02191 0.02538 0.00199 0.01032 25 1PY -0.00808 -0.00433 0.00970 0.00007 -0.00956 26 1PZ 0.00413 -0.00809 -0.00291 -0.00497 -0.00404 27 12 H 1S 0.03262 -0.02831 -0.04681 -0.01648 0.00695 28 13 H 1S 0.00353 -0.00437 -0.00980 -0.00466 -0.00522 29 14 C 1S 0.19411 -0.22187 -0.34598 -0.18317 -0.03935 30 1PX 0.17918 -0.08901 -0.29650 -0.13843 -0.02568 31 1PY 0.39960 -0.34077 -0.49303 -0.21658 0.01377 32 1PZ -0.04946 0.01072 0.01963 0.02283 -0.09194 33 15 H 1S -0.02865 0.01679 0.05431 0.02139 0.04135 34 16 H 1S 0.10782 -0.04893 -0.17062 0.06109 0.04414 6 7 8 9 10 6 3 H 1S 0.87128 7 4 C 1S -0.00462 1.10881 8 1PX 0.00247 0.04324 1.00733 9 1PY -0.00338 0.05074 0.03820 1.00953 10 1PZ -0.01167 -0.01391 -0.00984 -0.00074 1.02898 11 5 H 1S -0.01970 0.57620 0.46221 0.59239 -0.26083 12 6 C 1S 0.03747 0.32331 -0.50860 0.01662 0.01773 13 1PX 0.04788 0.50975 -0.60296 0.05095 0.04698 14 1PY 0.01109 -0.03365 0.04251 0.24593 0.28834 15 1PZ 0.03691 -0.01067 0.05164 0.29353 0.85579 16 7 C 1S 0.00977 -0.00187 0.00774 0.00376 -0.01146 17 1PX 0.00458 -0.01027 0.01902 -0.01530 -0.00989 18 1PY -0.00119 0.00067 0.02106 0.00196 -0.02031 19 1PZ -0.00256 -0.00544 -0.00792 -0.02292 -0.05369 20 8 H 1S 0.00389 0.03724 -0.04543 0.01420 0.03387 21 9 H 1S -0.01136 -0.02045 0.02029 0.00406 -0.00562 22 10 H 1S -0.00170 0.00082 -0.00806 -0.03821 -0.09991 23 11 C 1S 0.03412 -0.02046 0.00485 0.02913 0.03035 24 1PX 0.05483 -0.01541 -0.01657 0.01197 -0.03053 25 1PY 0.00545 -0.01323 0.01359 0.02898 0.06323 26 1PZ 0.00388 -0.00647 0.00567 0.01200 0.02096 27 12 H 1S -0.00675 0.00450 -0.00437 -0.00593 -0.01719 28 13 H 1S -0.00397 0.00615 0.00297 -0.01027 -0.00345 29 14 C 1S -0.00333 0.00494 0.00771 -0.00360 0.00376 30 1PX 0.00525 0.00598 0.01136 0.00308 -0.00192 31 1PY -0.01131 -0.01405 -0.01730 0.01706 -0.03019 32 1PZ 0.01142 0.03399 0.02921 -0.04413 0.02107 33 15 H 1S -0.01795 0.01969 0.01301 -0.02701 0.02198 34 16 H 1S 0.01791 0.01979 0.01392 -0.01000 0.00531 11 12 13 14 15 11 5 H 1S 0.86414 12 6 C 1S -0.01856 1.11080 13 1PX -0.02046 -0.04249 0.99935 14 1PY 0.00383 0.04862 -0.03195 1.02217 15 1PZ -0.00406 -0.01174 0.01012 -0.00945 1.00747 16 7 C 1S 0.04511 0.22942 -0.21579 -0.34755 0.13977 17 1PX 0.04621 0.25885 -0.13749 -0.32429 0.14138 18 1PY 0.06392 0.36749 -0.32219 -0.38560 0.23725 19 1PZ -0.02724 -0.17263 0.15138 0.25158 0.04436 20 8 H 1S -0.01172 -0.00706 -0.00282 0.00076 -0.01372 21 9 H 1S -0.01259 0.57531 -0.41433 0.63667 -0.23988 22 10 H 1S 0.00260 0.00309 0.00425 0.01734 0.03744 23 11 C 1S 0.00815 0.00033 -0.00316 0.00251 0.00216 24 1PX 0.00407 -0.00208 0.00668 -0.00818 0.00207 25 1PY 0.00424 -0.00523 0.00925 0.00320 -0.03033 26 1PZ 0.00354 0.00712 -0.00808 0.00100 -0.00003 27 12 H 1S 0.00966 0.03546 -0.02860 -0.04063 0.02414 28 13 H 1S -0.00049 0.00050 0.00144 0.00290 0.00682 29 14 C 1S 0.02454 -0.02036 -0.00145 0.03104 0.03325 30 1PX 0.02073 0.01240 -0.01686 -0.00409 0.04097 31 1PY 0.04745 -0.01574 -0.00635 0.03125 0.06108 32 1PZ -0.01520 0.00196 -0.00169 -0.00171 -0.00467 33 15 H 1S -0.00854 0.00721 -0.00042 -0.01109 -0.01504 34 16 H 1S 0.00975 0.00046 0.00133 -0.00337 -0.00728 16 17 18 19 20 16 7 C 1S 1.08345 17 1PX -0.03855 1.07823 18 1PY -0.00766 -0.01284 0.99687 19 1PZ 0.02466 0.04386 -0.00264 1.11018 20 8 H 1S 0.51148 -0.80643 0.06720 -0.23509 0.86951 21 9 H 1S -0.01827 -0.01329 -0.02509 0.01795 -0.01629 22 10 H 1S 0.50108 0.05849 -0.00985 0.84084 0.01900 23 11 C 1S 0.19935 0.17995 -0.36851 -0.15679 -0.01071 24 1PX -0.13259 -0.01592 0.23177 0.09450 -0.00664 25 1PY 0.39074 0.27680 -0.53548 -0.25467 -0.00928 26 1PZ 0.15364 0.10579 -0.25361 -0.03205 -0.00043 27 12 H 1S -0.01069 -0.01042 0.00530 0.00392 0.00861 28 13 H 1S -0.00045 0.00142 0.00602 0.00685 -0.01511 29 14 C 1S -0.00037 -0.01139 -0.00335 -0.00942 0.03630 30 1PX 0.00565 0.02230 -0.02547 -0.00720 -0.05692 31 1PY -0.00796 0.00294 0.01317 -0.00046 0.01133 32 1PZ -0.00855 -0.00116 0.00479 0.00040 0.00198 33 15 H 1S 0.02939 0.02098 -0.04710 -0.01528 -0.00882 34 16 H 1S 0.00286 0.00407 -0.00367 -0.00278 0.00133 21 22 23 24 25 21 9 H 1S 0.86590 22 10 H 1S 0.03021 0.86181 23 11 C 1S 0.02517 0.00257 1.08275 24 1PX -0.01571 0.00010 -0.02823 0.98442 25 1PY 0.04462 0.00137 -0.03675 0.03001 1.01332 26 1PZ 0.01702 -0.01035 -0.01126 0.02526 -0.03672 27 12 H 1S -0.00975 -0.01799 0.51345 -0.27990 -0.62281 28 13 H 1S 0.00360 0.06005 0.50350 -0.28588 -0.09674 29 14 C 1S 0.00968 -0.00747 0.20909 0.45277 0.01319 30 1PX -0.00197 -0.00633 -0.43519 -0.73433 0.01270 31 1PY 0.00328 -0.00913 0.05899 0.07827 0.09369 32 1PZ 0.00572 -0.00060 0.00205 -0.00683 -0.00328 33 15 H 1S 0.00606 0.00379 -0.01260 -0.00862 -0.01690 34 16 H 1S 0.00290 0.00754 0.00651 0.00711 0.00507 26 27 28 29 30 26 1PZ 1.12094 27 12 H 1S 0.49516 0.88715 28 13 H 1S -0.79412 0.01198 0.87199 29 14 C 1S -0.00442 -0.01171 -0.00622 1.07375 30 1PX 0.00375 0.01035 -0.00174 0.00249 1.00076 31 1PY -0.00170 -0.00135 -0.00946 -0.04933 -0.03767 32 1PZ 0.07626 -0.01735 0.00989 -0.09758 -0.05568 33 15 H 1S 0.00022 0.01843 -0.01194 0.57296 0.27465 34 16 H 1S -0.01121 -0.03512 0.05937 0.39825 0.18996 31 32 33 34 31 1PY 1.08582 32 1PZ -0.12373 1.24695 33 15 H 1S -0.56725 -0.48056 0.83378 34 16 H 1S -0.24021 0.81057 0.04756 0.81777 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.06973 2 1PX 0.00000 1.07501 3 1PY 0.00000 0.00000 0.96661 4 1PZ 0.00000 0.00000 0.00000 1.09584 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.87761 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 0.87128 7 4 C 1S 0.00000 1.10881 8 1PX 0.00000 0.00000 1.00733 9 1PY 0.00000 0.00000 0.00000 1.00953 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.02898 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 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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 C 1S 1.08345 17 1PX 0.00000 1.07823 18 1PY 0.00000 0.00000 0.99687 19 1PZ 0.00000 0.00000 0.00000 1.11018 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86951 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 0.86590 22 10 H 1S 0.00000 0.86181 23 11 C 1S 0.00000 0.00000 1.08275 24 1PX 0.00000 0.00000 0.00000 0.98442 25 1PY 0.00000 0.00000 0.00000 0.00000 1.01332 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 1.12094 27 12 H 1S 0.00000 0.88715 28 13 H 1S 0.00000 0.00000 0.87199 29 14 C 1S 0.00000 0.00000 0.00000 1.07375 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00076 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 1.08582 32 1PZ 0.00000 1.24695 33 15 H 1S 0.00000 0.00000 0.83378 34 16 H 1S 0.00000 0.00000 0.00000 0.81777 Gross orbital populations: 1 1 1 C 1S 1.06973 2 1PX 1.07501 3 1PY 0.96661 4 1PZ 1.09584 5 2 H 1S 0.87761 6 3 H 1S 0.87128 7 4 C 1S 1.10881 8 1PX 1.00733 9 1PY 1.00953 10 1PZ 1.02898 11 5 H 1S 0.86414 12 6 C 1S 1.11080 13 1PX 0.99935 14 1PY 1.02217 15 1PZ 1.00747 16 7 C 1S 1.08345 17 1PX 1.07823 18 1PY 0.99687 19 1PZ 1.11018 20 8 H 1S 0.86951 21 9 H 1S 0.86590 22 10 H 1S 0.86181 23 11 C 1S 1.08275 24 1PX 0.98442 25 1PY 1.01332 26 1PZ 1.12094 27 12 H 1S 0.88715 28 13 H 1S 0.87199 29 14 C 1S 1.07375 30 1PX 1.00076 31 1PY 1.08582 32 1PZ 1.24695 33 15 H 1S 0.83378 34 16 H 1S 0.81777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207188 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877613 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871282 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154653 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.864145 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139785 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 4.268724 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869506 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865895 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861813 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.201422 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887154 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 C 0.000000 0.000000 0.000000 0.000000 8 H 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 0.871985 0.000000 0.000000 0.000000 14 C 0.000000 4.407282 0.000000 0.000000 15 H 0.000000 0.000000 0.833778 0.000000 16 H 0.000000 0.000000 0.000000 0.817774 Mulliken charges: 1 1 C -0.207188 2 H 0.122387 3 H 0.128718 4 C -0.154653 5 H 0.135855 6 C -0.139785 7 C -0.268724 8 H 0.130494 9 H 0.134105 10 H 0.138187 11 C -0.201422 12 H 0.112846 13 H 0.128015 14 C -0.407282 15 H 0.166222 16 H 0.182226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043917 4 C -0.018798 6 C -0.005680 7 C -0.000043 11 C 0.039439 14 C -0.058834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3273 Y= -0.3533 Z= 1.2044 Tot= 1.2971 N-N= 1.468259658345D+02 E-N=-2.515878121732D+02 KE=-2.114077077279D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.091381 -1.119859 2 O -0.969775 -0.993454 3 O -0.942312 -0.962477 4 O -0.798639 -0.812230 5 O -0.760217 -0.772273 6 O -0.627754 -0.649561 7 O -0.613877 -0.622026 8 O -0.582374 -0.582136 9 O -0.532750 -0.515148 10 O -0.500851 -0.509168 11 O -0.495783 -0.492263 12 O -0.476516 -0.479208 13 O -0.447483 -0.463310 14 O -0.430691 -0.436220 15 O -0.413456 -0.418055 16 O -0.349712 -0.372032 17 O -0.344263 -0.370964 18 V 0.054081 -0.252678 19 V 0.137796 -0.208967 20 V 0.156583 -0.190550 21 V 0.164799 -0.196943 22 V 0.169403 -0.176050 23 V 0.181796 -0.196026 24 V 0.196246 -0.227524 25 V 0.209780 -0.220113 26 V 0.214944 -0.219258 27 V 0.224733 -0.225176 28 V 0.225889 -0.232588 29 V 0.232626 -0.224162 30 V 0.235832 -0.211807 31 V 0.239776 -0.198596 32 V 0.241399 -0.203295 33 V 0.245254 -0.228405 34 V 0.247735 -0.223291 Total kinetic energy from orbitals=-2.114077077279D+01 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 -0.062732836 0.034890252 -0.061613587 2 1 -0.004734068 -0.011107333 0.004142246 3 1 -0.001696750 0.004220458 -0.009496865 4 6 -0.001639108 -0.001141001 0.004682522 5 1 0.000380407 0.000128669 -0.000261559 6 6 0.000498642 0.000470953 0.000672585 7 6 -0.000193013 -0.000143959 0.000498995 8 1 -0.000024930 0.000272467 -0.000050551 9 1 0.000097045 0.000071668 -0.000314362 10 1 -0.000140691 -0.000393292 -0.000407567 11 6 -0.000878593 0.004282217 -0.010142768 12 1 0.000603947 0.000940128 -0.000107713 13 1 -0.000312314 0.000871574 -0.000694360 14 6 0.015861836 -0.027513103 0.038854672 15 1 -0.027580119 0.009699301 -0.012986873 16 1 0.082490543 -0.015548997 0.047225185 ------------------------------------------------------------------- Cartesian Forces: Max 0.082490543 RMS 0.021502722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057971904 RMS 0.013828778 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00281 0.00639 0.01220 0.01295 0.01594 Eigenvalues --- 0.01899 0.02841 0.03333 0.04363 0.04912 Eigenvalues --- 0.05225 0.05562 0.05787 0.06419 0.08588 Eigenvalues --- 0.09146 0.09299 0.09562 0.11070 0.12002 Eigenvalues --- 0.15664 0.16000 0.16000 0.19107 0.20510 Eigenvalues --- 0.21706 0.26984 0.27163 0.28472 0.30371 Eigenvalues --- 0.31863 0.32468 0.32468 0.32848 0.32848 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.55110 RFO step: Lambda=-9.21417616D-02 EMin= 2.81111281D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.05899545 RMS(Int)= 0.00621047 Iteration 2 RMS(Cart)= 0.00590154 RMS(Int)= 0.00173586 Iteration 3 RMS(Cart)= 0.00009156 RMS(Int)= 0.00173369 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00173369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09995 0.00288 0.00000 0.00453 0.00453 2.10448 R2 2.09032 0.00662 0.00000 0.01030 0.01030 2.10062 R3 2.83629 -0.00676 0.00000 -0.00828 -0.00874 2.82755 R4 2.91094 0.05231 0.00000 0.09361 0.09387 3.00481 R5 2.04878 -0.00012 0.00000 -0.00017 -0.00017 2.04861 R6 2.52815 -0.00070 0.00000 -0.00062 -0.00080 2.52735 R7 2.83629 0.00549 0.00000 0.00639 0.00665 2.84294 R8 2.04878 0.00000 0.00000 0.00001 0.00001 2.04879 R9 2.09032 -0.00025 0.00000 -0.00039 -0.00039 2.08994 R10 2.09995 -0.00040 0.00000 -0.00063 -0.00063 2.09932 R11 2.91094 0.00339 0.00000 0.00331 0.00317 2.91410 R12 2.08939 0.00006 0.00000 0.00009 0.00009 2.08947 R13 2.09319 0.00028 0.00000 0.00044 0.00044 2.09363 R14 2.91189 -0.00567 0.00000 -0.01002 -0.00979 2.90211 R15 2.09318 -0.01538 0.00000 -0.02402 -0.02402 2.06916 R16 2.08939 0.03847 0.00000 0.05976 0.05976 2.14914 A1 1.69437 0.00584 0.00000 0.02471 0.02478 1.71915 A2 1.97151 -0.00850 0.00000 -0.03050 -0.03081 1.94070 A3 1.98200 -0.00162 0.00000 -0.00985 -0.01005 1.97195 A4 1.94094 0.00013 0.00000 0.00000 0.00013 1.94106 A5 1.91459 0.00138 0.00000 0.01023 0.01018 1.92477 A6 1.94580 0.00322 0.00000 0.00827 0.00810 1.95390 A7 2.04266 0.00155 0.00000 -0.00086 -0.00059 2.04207 A8 2.08605 -0.00358 0.00000 0.00046 -0.00007 2.08598 A9 2.15447 0.00203 0.00000 0.00040 0.00067 2.15514 A10 2.08605 0.00816 0.00000 0.01909 0.01916 2.10521 A11 2.15447 -0.00417 0.00000 -0.00977 -0.00993 2.14454 A12 2.04266 -0.00398 0.00000 -0.00928 -0.00943 2.03323 A13 1.94094 -0.00411 0.00000 -0.01692 -0.01727 1.92367 A14 1.89760 0.00417 0.00000 0.01837 0.01906 1.91666 A15 1.94579 -0.00015 0.00000 -0.00256 -0.00320 1.94260 A16 1.85071 -0.00016 0.00000 -0.00046 -0.00046 1.85025 A17 1.91459 -0.00015 0.00000 -0.00054 -0.00008 1.91451 A18 1.91157 0.00050 0.00000 0.00265 0.00235 1.91393 A19 1.90308 0.00452 0.00000 0.01499 0.01561 1.91869 A20 1.89449 -0.00574 0.00000 -0.01319 -0.01351 1.88098 A21 1.99787 0.00364 0.00000 0.00310 0.00266 2.00053 A22 1.84951 0.00080 0.00000 0.00123 0.00125 1.85076 A23 1.91486 -0.00585 0.00000 -0.01624 -0.01660 1.89826 A24 1.89814 0.00243 0.00000 0.00997 0.01061 1.90875 A25 1.99787 -0.00645 0.00000 0.00315 0.00032 1.99819 A26 2.37635 -0.01469 0.00000 -0.04936 -0.05162 2.32473 A27 1.15523 0.05797 0.00000 0.24028 0.24468 1.39991 A28 1.89814 0.01762 0.00000 0.02530 0.02004 1.91817 A29 1.91485 -0.02116 0.00000 -0.06231 -0.06883 1.84602 A30 1.84951 -0.02650 0.00000 -0.08140 -0.07536 1.77416 D1 1.62924 0.00105 0.00000 0.00342 0.00348 1.63272 D2 -1.51066 0.00169 0.00000 0.00134 0.00122 -1.50944 D3 -0.25460 -0.00149 0.00000 -0.00998 -0.00980 -0.26440 D4 2.88868 -0.00085 0.00000 -0.01206 -0.01206 2.87662 D5 -2.39737 -0.00566 0.00000 -0.02909 -0.02900 -2.42637 D6 0.74592 -0.00503 0.00000 -0.03117 -0.03126 0.71465 D7 1.54503 0.00512 0.00000 0.04522 0.04548 1.59052 D8 -1.77696 -0.02203 0.00000 -0.12377 -0.11987 -1.89683 D9 -0.23147 0.00565 0.00000 0.02873 0.02482 -0.20665 D10 -2.86378 0.01211 0.00000 0.07577 0.07599 -2.78779 D11 0.09742 -0.01504 0.00000 -0.09322 -0.08936 0.00806 D12 1.64290 0.01264 0.00000 0.05928 0.05533 1.69823 D13 -0.70600 0.01549 0.00000 0.08877 0.08928 -0.61672 D14 2.25519 -0.01166 0.00000 -0.08023 -0.07607 2.17912 D15 -2.48250 0.01602 0.00000 0.07227 0.06862 -2.41389 D16 0.00000 -0.00565 0.00000 -0.02545 -0.02524 -0.02524 D17 3.13979 -0.00212 0.00000 -0.00131 -0.00082 3.13897 D18 -3.13979 -0.00497 0.00000 -0.02767 -0.02766 3.11574 D19 0.00000 -0.00144 0.00000 -0.00353 -0.00323 -0.00323 D20 -2.88868 0.00292 0.00000 0.02437 0.02489 -2.86380 D21 1.36317 0.00295 0.00000 0.02354 0.02407 1.38724 D22 -0.74592 -0.00034 0.00000 0.00971 0.01041 -0.73551 D23 0.25459 -0.00039 0.00000 0.00176 0.00197 0.25656 D24 -1.77674 -0.00036 0.00000 0.00093 0.00115 -1.77558 D25 2.39736 -0.00365 0.00000 -0.01291 -0.01250 2.38485 D26 2.85810 0.00628 0.00000 0.03654 0.03707 2.89517 D27 -1.41780 0.00653 0.00000 0.03887 0.03943 -1.37837 D28 0.70604 0.00786 0.00000 0.04404 0.04486 0.75090 D29 -1.26730 0.00081 0.00000 0.01277 0.01288 -1.25442 D30 0.73998 0.00107 0.00000 0.01510 0.01524 0.75522 D31 2.86382 0.00239 0.00000 0.02026 0.02067 2.88449 D32 0.75720 0.00082 0.00000 0.01342 0.01363 0.77083 D33 2.76448 0.00108 0.00000 0.01575 0.01599 2.78048 D34 -1.39486 0.00240 0.00000 0.02092 0.02142 -1.37344 D35 -0.00003 -0.01995 0.00000 -0.09743 -0.09806 -0.09809 D36 -3.00998 0.00258 0.00000 0.03320 0.03618 -2.97381 D37 1.25757 0.03597 0.00000 0.15040 0.14954 1.40711 D38 -2.14575 -0.02399 0.00000 -0.10679 -0.10759 -2.25334 D39 1.12748 -0.00146 0.00000 0.02383 0.02664 1.15413 D40 -0.88814 0.03193 0.00000 0.14104 0.14000 -0.74814 D41 2.12181 -0.02310 0.00000 -0.10496 -0.10582 2.01599 D42 -0.88814 -0.00057 0.00000 0.02567 0.02842 -0.85972 D43 -2.90377 0.03282 0.00000 0.14287 0.14178 -2.76199 Item Value Threshold Converged? Maximum Force 0.057972 0.000450 NO RMS Force 0.013829 0.000300 NO Maximum Displacement 0.407986 0.001800 NO RMS Displacement 0.062104 0.001200 NO Predicted change in Energy=-5.198599D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129422 1.436494 0.308846 2 1 0 -0.268884 1.602347 1.401203 3 1 0 -0.143139 2.497771 -0.021545 4 6 0 -1.277239 0.673304 -0.273307 5 1 0 -2.086401 1.252943 -0.702847 6 6 0 -1.262389 -0.663695 -0.243451 7 6 0 -0.089786 -1.404142 0.339658 8 1 0 -0.114890 -2.465222 0.028858 9 1 0 -2.065377 -1.270270 -0.646820 10 1 0 -0.160254 -1.407832 1.448327 11 6 0 1.246311 -0.767345 -0.093163 12 1 0 2.069722 -1.155602 0.534393 13 1 0 1.463036 -1.105055 -1.125843 14 6 0 1.269218 0.767425 -0.043992 15 1 0 2.179756 1.142171 -0.522960 16 1 0 1.453960 1.039052 1.044810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113643 0.000000 3 H 1.111600 1.685766 0.000000 4 C 1.496277 2.164228 2.162925 0.000000 5 H 2.210651 2.802227 2.406249 1.084079 0.000000 6 C 2.449375 2.971007 3.361075 1.337415 2.136244 7 C 2.841080 3.193420 3.918959 2.470133 3.483301 8 H 3.911776 4.295598 4.963329 3.360462 4.271650 9 H 3.462338 3.959003 4.275991 2.130294 2.523922 10 H 3.064238 3.012507 4.173074 2.922808 3.926489 11 C 2.628908 3.185025 3.549180 2.911396 3.944647 12 H 3.406768 3.718430 4.307314 3.898644 4.960364 13 H 3.324714 4.088464 4.096295 3.376165 4.282240 14 C 1.590076 2.269679 2.233686 2.558494 3.453982 15 H 2.472009 3.148016 2.735856 3.497568 4.271384 16 H 1.790727 1.847298 2.411576 3.054612 3.954012 6 7 8 9 10 6 C 0.000000 7 C 1.504419 0.000000 8 H 2.153232 1.105946 0.000000 9 H 1.084172 2.212243 2.385131 0.000000 10 H 2.151873 1.110913 1.770600 2.835147 0.000000 11 C 2.515334 1.542077 2.179574 3.395106 2.182851 12 H 3.456875 2.182469 2.596768 4.302029 2.423157 13 H 2.898509 2.156015 2.381856 3.564611 3.058283 14 C 2.914948 2.590325 3.517253 3.954127 3.000358 15 H 3.897133 3.518330 4.310823 4.884298 3.982981 16 H 3.455071 2.974826 3.971572 4.536553 2.959012 11 12 13 14 15 11 C 0.000000 12 H 1.105702 0.000000 13 H 1.107902 1.768335 0.000000 14 C 1.535728 2.161797 2.171209 0.000000 15 H 2.168478 2.531771 2.434581 1.094954 0.000000 16 H 2.145034 2.335850 3.051068 1.137278 1.730699 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 1.317771 -0.578444 0.260794 2 1 0 1.503710 -0.631174 1.357537 3 1 0 2.263805 -1.045766 -0.088898 4 6 0 1.211299 0.840403 -0.202219 5 1 0 2.117678 1.307218 -0.570714 6 6 0 0.029976 1.464920 -0.146251 7 6 0 -1.195193 0.744206 0.346505 8 1 0 -2.106992 1.301208 0.061046 9 1 0 -0.108381 2.491964 -0.464791 10 1 0 -1.191476 0.710949 1.456914 11 6 0 -1.265257 -0.690193 -0.215270 12 1 0 -2.015260 -1.278332 0.345235 13 1 0 -1.640455 -0.627883 -1.255842 14 6 0 0.069672 -1.449263 -0.199931 15 1 0 -0.025615 -2.382409 -0.764807 16 1 0 0.193377 -1.835553 0.862556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6124938 4.5169306 2.5496804 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 146.1432126629 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\product_q1_llt15_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974767 -0.002647 0.002105 0.223197 Ang= -25.80 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) = 0.410301740115E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0019 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 -0.003154845 0.016908411 -0.043631586 2 1 0.003249817 -0.011073636 -0.001752560 3 1 0.002011393 -0.002447171 -0.006813209 4 6 0.002866410 -0.001753001 0.003430367 5 1 -0.000299995 -0.000083894 0.000147056 6 6 0.001303938 -0.001208678 0.000246859 7 6 -0.000418614 0.002030727 -0.000235396 8 1 0.000742694 -0.000368275 0.000392274 9 1 -0.000377803 -0.000438162 0.000120970 10 1 -0.000912468 0.000705413 -0.001163299 11 6 -0.003950363 0.001447684 -0.011709555 12 1 -0.000388950 -0.000976953 -0.000037348 13 1 0.000428486 0.001071413 -0.000880887 14 6 -0.015005387 -0.004434161 0.071772106 15 1 -0.022453737 0.011269825 -0.015500544 16 1 0.036359422 -0.010649541 0.005614752 ------------------------------------------------------------------- Cartesian Forces: Max 0.071772106 RMS 0.014662438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027295151 RMS 0.006874446 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.28D-02 DEPred=-5.20D-02 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 5.02D-01 DXNew= 5.0454D-01 1.5054D+00 Trust test= 8.23D-01 RLast= 5.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00659 0.01296 0.01324 0.01825 Eigenvalues --- 0.01967 0.02858 0.03342 0.04375 0.04939 Eigenvalues --- 0.05314 0.05746 0.05817 0.07688 0.08608 Eigenvalues --- 0.09217 0.09265 0.10175 0.11745 0.12001 Eigenvalues --- 0.14057 0.15996 0.16001 0.19219 0.20608 Eigenvalues --- 0.21741 0.27126 0.27826 0.30297 0.31758 Eigenvalues --- 0.31947 0.32390 0.32469 0.32810 0.32849 Eigenvalues --- 0.33006 0.33011 0.33064 0.35494 0.35495 Eigenvalues --- 0.42014 0.55195 RFO step: Lambda=-5.22328632D-02 EMin= 2.79631011D-03 Quartic linear search produced a step of 1.24984. Iteration 1 RMS(Cart)= 0.08759478 RMS(Int)= 0.03409875 Iteration 2 RMS(Cart)= 0.03067564 RMS(Int)= 0.01538992 Iteration 3 RMS(Cart)= 0.00198452 RMS(Int)= 0.01528666 Iteration 4 RMS(Cart)= 0.00006199 RMS(Int)= 0.01528655 Iteration 5 RMS(Cart)= 0.00000363 RMS(Int)= 0.01528655 Iteration 6 RMS(Cart)= 0.00000020 RMS(Int)= 0.01528655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10448 -0.00378 0.00566 -0.02690 -0.02124 2.08324 R2 2.10062 -0.00034 0.01287 -0.01784 -0.00497 2.09565 R3 2.82755 -0.00413 -0.01092 0.00234 -0.01072 2.81683 R4 3.00481 -0.01328 0.11733 -0.22100 -0.09923 2.90557 R5 2.04861 0.00012 -0.00021 0.00085 0.00064 2.04925 R6 2.52735 -0.00042 -0.00100 0.00010 -0.00352 2.52383 R7 2.84294 -0.00047 0.00831 -0.02264 -0.01533 2.82761 R8 2.04879 0.00048 0.00001 0.00232 0.00233 2.05112 R9 2.08994 0.00023 -0.00048 0.00178 0.00129 2.09123 R10 2.09932 -0.00111 -0.00079 -0.00482 -0.00560 2.09372 R11 2.91410 -0.00153 0.00396 -0.01756 -0.01662 2.89748 R12 2.08947 0.00003 0.00011 0.00003 0.00014 2.08961 R13 2.09363 0.00058 0.00056 0.00231 0.00286 2.09650 R14 2.90211 -0.00117 -0.01223 0.00717 -0.00118 2.90092 R15 2.06916 -0.00803 -0.03002 -0.00418 -0.03420 2.03497 R16 2.14914 0.00874 0.07469 -0.04832 0.02637 2.17551 A1 1.71915 0.00611 0.03097 0.05999 0.09251 1.81166 A2 1.94070 -0.00226 -0.03850 0.01295 -0.03303 1.90767 A3 1.97195 -0.00631 -0.01256 -0.08336 -0.09546 1.87649 A4 1.94106 0.00105 0.00016 0.00959 0.01112 1.95218 A5 1.92477 -0.00135 0.01273 -0.01545 -0.00801 1.91676 A6 1.95390 0.00298 0.01013 0.01963 0.03516 1.98907 A7 2.04207 0.00069 -0.00074 -0.01037 -0.00805 2.03402 A8 2.08598 -0.00100 -0.00009 0.02618 0.01978 2.10576 A9 2.15514 0.00031 0.00083 -0.01582 -0.01180 2.14333 A10 2.10521 0.00196 0.02394 -0.00987 0.00882 2.11403 A11 2.14454 -0.00081 -0.01241 0.00711 -0.00366 2.14088 A12 2.03323 -0.00119 -0.01179 0.00223 -0.00758 2.02565 A13 1.92367 -0.00154 -0.02158 0.00331 -0.01827 1.90540 A14 1.91666 0.00330 0.02382 0.00481 0.03225 1.94891 A15 1.94260 -0.00312 -0.00400 -0.01999 -0.03009 1.91251 A16 1.85025 -0.00036 -0.00057 0.00272 0.00154 1.85179 A17 1.91451 0.00178 -0.00010 0.00645 0.00804 1.92255 A18 1.91393 0.00010 0.00294 0.00394 0.00797 1.92190 A19 1.91869 0.00302 0.01951 -0.00814 0.01243 1.93112 A20 1.88098 -0.00186 -0.01688 0.01236 -0.00966 1.87132 A21 2.00053 -0.00170 0.00332 -0.01534 -0.00529 1.99524 A22 1.85076 -0.00017 0.00156 -0.00074 0.00206 1.85282 A23 1.89826 -0.00179 -0.02074 0.00644 -0.01798 1.88028 A24 1.90875 0.00264 0.01326 0.00652 0.01948 1.92823 A25 1.99819 0.00372 0.00040 0.05513 0.01755 2.01574 A26 2.32473 -0.02336 -0.06451 -0.19071 -0.25006 2.07468 A27 1.39991 0.02730 0.30581 0.11239 0.43893 1.83884 A28 1.91817 0.01463 0.02504 0.05902 0.00878 1.92695 A29 1.84602 -0.00770 -0.08603 0.05462 -0.06737 1.77866 A30 1.77416 -0.00985 -0.09418 0.04681 0.00917 1.78333 D1 1.63272 0.00426 0.00435 0.03496 0.04055 1.67327 D2 -1.50944 0.00395 0.00152 0.02357 0.02839 -1.48105 D3 -0.26440 -0.00242 -0.01225 -0.04929 -0.05860 -0.32301 D4 2.87662 -0.00273 -0.01508 -0.06068 -0.07076 2.80586 D5 -2.42637 -0.00365 -0.03624 -0.05074 -0.08380 -2.51016 D6 0.71465 -0.00396 -0.03907 -0.06213 -0.09595 0.61870 D7 1.59052 0.00466 0.05685 0.10677 0.15811 1.74863 D8 -1.89683 -0.01141 -0.14982 -0.17737 -0.28590 -2.18273 D9 -0.20665 0.00174 0.03102 0.00253 0.00757 -0.19908 D10 -2.78779 0.00790 0.09498 0.12569 0.21344 -2.57435 D11 0.00806 -0.00818 -0.11168 -0.15845 -0.23058 -0.22252 D12 1.69823 0.00497 0.06915 0.02146 0.06289 1.76113 D13 -0.61672 0.01042 0.11158 0.14089 0.24819 -0.36853 D14 2.17912 -0.00566 -0.09508 -0.14325 -0.19583 1.98329 D15 -2.41389 0.00749 0.08576 0.03666 0.09764 -2.31624 D16 -0.02524 -0.00137 -0.03155 -0.01376 -0.04361 -0.06885 D17 3.13897 0.00078 -0.00102 0.01494 0.01461 -3.12961 D18 3.11574 -0.00170 -0.03456 -0.02592 -0.05654 3.05920 D19 -0.00323 0.00045 -0.00404 0.00277 0.00167 -0.00156 D20 -2.86380 0.00314 0.03110 0.04666 0.07837 -2.78543 D21 1.38724 0.00253 0.03008 0.03857 0.06845 1.45569 D22 -0.73551 0.00222 0.01301 0.04359 0.05701 -0.67850 D23 0.25656 0.00112 0.00246 0.01981 0.02385 0.28042 D24 -1.77558 0.00051 0.00144 0.01171 0.01394 -1.76164 D25 2.38485 0.00021 -0.01563 0.01673 0.00249 2.38734 D26 2.89517 0.00385 0.04633 0.04142 0.09068 2.98586 D27 -1.37837 0.00420 0.04928 0.04308 0.09424 -1.28413 D28 0.75090 0.00509 0.05606 0.05043 0.10859 0.85949 D29 -1.25442 0.00104 0.01610 0.03666 0.05359 -1.20083 D30 0.75522 0.00139 0.01905 0.03832 0.05715 0.81237 D31 2.88449 0.00228 0.02584 0.04567 0.07150 2.95599 D32 0.77083 0.00169 0.01704 0.04590 0.06479 0.83563 D33 2.78048 0.00204 0.01999 0.04756 0.06835 2.84883 D34 -1.37344 0.00293 0.02677 0.05490 0.08270 -1.29074 D35 -0.09809 -0.01235 -0.12256 -0.12807 -0.25487 -0.35296 D36 -2.97381 0.00723 0.04522 0.14133 0.20483 -2.76897 D37 1.40711 0.01600 0.18690 0.03654 0.22272 1.62983 D38 -2.25334 -0.01370 -0.13447 -0.11150 -0.25363 -2.50697 D39 1.15413 0.00587 0.03330 0.15789 0.20607 1.36020 D40 -0.74814 0.01464 0.17498 0.05310 0.22396 -0.52418 D41 2.01599 -0.01395 -0.13226 -0.11770 -0.25652 1.75947 D42 -0.85972 0.00562 0.03552 0.15169 0.20318 -0.65654 D43 -2.76199 0.01439 0.17720 0.04690 0.22107 -2.54092 Item Value Threshold Converged? Maximum Force 0.027295 0.000450 NO RMS Force 0.006874 0.000300 NO Maximum Displacement 0.523989 0.001800 NO RMS Displacement 0.104872 0.001200 NO Predicted change in Energy=-3.382840D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131858 1.458853 0.267824 2 1 0 -0.311133 1.631519 1.341764 3 1 0 -0.092267 2.480625 -0.161390 4 6 0 -1.257899 0.662686 -0.297906 5 1 0 -2.051858 1.221574 -0.780852 6 6 0 -1.258418 -0.670288 -0.214940 7 6 0 -0.094711 -1.409487 0.366693 8 1 0 -0.120475 -2.459611 0.018548 9 1 0 -2.055506 -1.282424 -0.624870 10 1 0 -0.147923 -1.451038 1.472582 11 6 0 1.211967 -0.738882 -0.073566 12 1 0 2.073385 -1.168906 0.470288 13 1 0 1.365704 -0.989819 -1.143241 14 6 0 1.242027 0.782238 0.130955 15 1 0 1.981943 1.232562 -0.508854 16 1 0 1.731243 0.872741 1.169132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102406 0.000000 3 H 1.108968 1.740217 0.000000 4 C 1.490605 2.126857 2.163848 0.000000 5 H 2.200551 2.775550 2.410174 1.084418 0.000000 6 C 2.456713 2.935812 3.360212 1.335554 2.128131 7 C 2.870284 3.200831 3.925793 2.467509 3.474157 8 H 3.926402 4.304021 4.943593 3.338056 4.233250 9 H 3.465822 3.924481 4.269620 2.127566 2.508854 10 H 3.149471 3.089646 4.258044 2.972290 3.980677 11 C 2.598549 3.153061 3.474761 2.848677 3.872492 12 H 3.436453 3.779917 4.290471 3.878442 4.929237 13 H 3.198405 3.982266 3.890204 3.213823 4.086723 14 C 1.537564 2.144678 2.179524 2.539261 3.445880 15 H 2.263315 2.973576 2.445555 3.296337 4.042976 16 H 2.151053 2.185600 2.771420 3.336360 4.270360 6 7 8 9 10 6 C 0.000000 7 C 1.496304 0.000000 8 H 2.133333 1.106630 0.000000 9 H 1.085404 2.200922 2.354592 0.000000 10 H 2.165757 1.107948 1.769799 2.840178 0.000000 11 C 2.475378 1.533280 2.178255 3.357939 2.178771 12 H 3.437888 2.183862 2.585152 4.273172 2.453243 13 H 2.801760 2.142156 2.391395 3.472607 3.057175 14 C 2.912336 2.578004 3.518329 3.963310 2.952871 15 H 3.769239 3.472679 4.281408 4.758110 3.957793 16 H 3.637949 3.030938 3.982120 4.711969 3.003881 11 12 13 14 15 11 C 0.000000 12 H 1.105775 0.000000 13 H 1.109418 1.770977 0.000000 14 C 1.535103 2.147852 2.186105 0.000000 15 H 2.160771 2.595020 2.391897 1.076858 0.000000 16 H 2.100304 2.184895 2.991625 1.151232 1.734347 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 1.418152 0.309403 0.228132 2 1 0 1.589013 0.369816 1.315540 3 1 0 2.426489 0.463334 -0.207038 4 6 0 0.467440 1.381874 -0.181568 5 1 0 0.905344 2.299473 -0.558679 6 6 0 -0.851681 1.192525 -0.093415 7 6 0 -1.417049 -0.125330 0.333835 8 1 0 -2.468688 -0.196101 -0.003324 9 1 0 -1.572981 1.946392 -0.392603 10 1 0 -1.441037 -0.221688 1.437324 11 6 0 -0.588850 -1.262011 -0.276894 12 1 0 -0.888778 -2.236449 0.151188 13 1 0 -0.840565 -1.308404 -1.356383 14 6 0 0.926930 -1.113591 -0.084744 15 1 0 1.457290 -1.697245 -0.818016 16 1 0 1.104267 -1.716352 0.879914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6548965 4.5897275 2.5729511 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 146.5550670259 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\product_q1_llt15_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.949772 -0.011189 0.009748 -0.312592 Ang= -36.47 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) = 0.422623119323E-02 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0002 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 0.009990568 0.008368190 -0.007963674 2 1 -0.003482628 -0.000101316 0.005134985 3 1 -0.000476425 -0.001552217 -0.002739519 4 6 -0.001360101 -0.000055964 -0.002164696 5 1 -0.001463639 0.000597290 0.000976366 6 6 -0.003322937 -0.001888422 -0.003050369 7 6 -0.000190193 -0.001713851 0.001361205 8 1 0.001991269 -0.001556531 0.001285767 9 1 -0.001502774 0.000058249 0.001285253 10 1 -0.001994670 0.001377131 -0.000255430 11 6 0.001830256 -0.003910848 -0.009925847 12 1 -0.000500153 -0.002997989 -0.000521953 13 1 0.001326693 0.002226802 -0.000407208 14 6 0.006425170 -0.013119303 0.041594315 15 1 -0.002848853 0.008788114 -0.012836712 16 1 -0.004421585 0.005480666 -0.011772483 ------------------------------------------------------------------- Cartesian Forces: Max 0.041594315 RMS 0.007710771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012064480 RMS 0.002879074 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.68D-02 DEPred=-3.38D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.09D+00 DXNew= 8.4853D-01 3.2711D+00 Trust test= 1.09D+00 RLast= 1.09D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.00657 0.01298 0.01365 0.01871 Eigenvalues --- 0.02495 0.02917 0.03455 0.04409 0.04809 Eigenvalues --- 0.05125 0.05633 0.05800 0.07320 0.08553 Eigenvalues --- 0.08972 0.09218 0.09839 0.11139 0.11758 Eigenvalues --- 0.11967 0.15950 0.15999 0.19637 0.20494 Eigenvalues --- 0.21867 0.27208 0.27818 0.30445 0.31795 Eigenvalues --- 0.32277 0.32465 0.32788 0.32848 0.32996 Eigenvalues --- 0.33008 0.33063 0.33621 0.35494 0.35499 Eigenvalues --- 0.41483 0.55208 RFO step: Lambda=-7.80269758D-03 EMin= 2.87297736D-03 Quartic linear search produced a step of 0.15307. Iteration 1 RMS(Cart)= 0.03955173 RMS(Int)= 0.00434067 Iteration 2 RMS(Cart)= 0.00278782 RMS(Int)= 0.00329312 Iteration 3 RMS(Cart)= 0.00001160 RMS(Int)= 0.00329309 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00329309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08324 0.00555 -0.00325 0.02132 0.01807 2.10131 R2 2.09565 -0.00039 -0.00076 -0.00087 -0.00163 2.09401 R3 2.81683 0.00420 -0.00164 0.02094 0.01884 2.83567 R4 2.90557 -0.00112 -0.01519 0.01020 -0.00392 2.90165 R5 2.04925 0.00094 0.00010 0.00285 0.00295 2.05220 R6 2.52383 0.00274 -0.00054 0.00617 0.00496 2.52879 R7 2.82761 0.00445 -0.00235 0.01286 0.01016 2.83777 R8 2.05112 0.00059 0.00036 0.00153 0.00188 2.05300 R9 2.09123 0.00103 0.00020 0.00326 0.00346 2.09468 R10 2.09372 -0.00021 -0.00086 0.00000 -0.00086 2.09286 R11 2.89748 0.00458 -0.00254 0.01585 0.01257 2.91005 R12 2.08961 0.00052 0.00002 0.00171 0.00173 2.09134 R13 2.09650 0.00007 0.00044 -0.00012 0.00032 2.09681 R14 2.90092 0.00696 -0.00018 0.02527 0.02613 2.92705 R15 2.03497 0.00934 -0.00523 0.03594 0.03071 2.06567 R16 2.17551 -0.01206 0.00404 -0.04450 -0.04047 2.13504 A1 1.81166 0.00112 0.01416 0.00488 0.01910 1.83076 A2 1.90767 -0.00183 -0.00506 -0.01216 -0.01890 1.88877 A3 1.87649 0.00084 -0.01461 0.03064 0.01619 1.89268 A4 1.95218 -0.00131 0.00170 -0.02620 -0.02424 1.92794 A5 1.91676 0.00066 -0.00123 -0.00040 -0.00288 1.91388 A6 1.98907 0.00061 0.00538 0.00540 0.01240 2.00146 A7 2.03402 -0.00037 -0.00123 -0.00514 -0.00577 2.02825 A8 2.10576 0.00074 0.00303 0.00992 0.01145 2.11721 A9 2.14333 -0.00037 -0.00181 -0.00446 -0.00569 2.13764 A10 2.11403 -0.00077 0.00135 -0.00825 -0.00820 2.10583 A11 2.14088 -0.00007 -0.00056 0.00193 0.00180 2.14268 A12 2.02565 0.00082 -0.00116 0.00835 0.00767 2.03332 A13 1.90540 0.00040 -0.00280 0.02184 0.01909 1.92449 A14 1.94891 -0.00086 0.00494 -0.02319 -0.01732 1.93159 A15 1.91251 0.00083 -0.00461 0.00659 0.00037 1.91288 A16 1.85179 0.00003 0.00024 -0.00246 -0.00235 1.84944 A17 1.92255 -0.00068 0.00123 -0.00328 -0.00164 1.92091 A18 1.92190 0.00025 0.00122 0.00047 0.00194 1.92384 A19 1.93112 -0.00018 0.00190 -0.01153 -0.00939 1.92173 A20 1.87132 0.00175 -0.00148 0.01937 0.01656 1.88787 A21 1.99524 -0.00253 -0.00081 -0.01312 -0.01208 1.98316 A22 1.85282 -0.00071 0.00032 -0.00434 -0.00364 1.84917 A23 1.88028 0.00181 -0.00275 0.02341 0.01968 1.89996 A24 1.92823 -0.00006 0.00298 -0.01393 -0.01101 1.91722 A25 2.01574 0.00157 0.00269 0.00022 -0.00677 2.00897 A26 2.07468 -0.00823 -0.03828 -0.08256 -0.12551 1.94917 A27 1.83884 -0.00113 0.06719 -0.01042 0.05618 1.89501 A28 1.92695 0.00272 0.00134 -0.01772 -0.03659 1.89036 A29 1.77866 0.00546 -0.01031 0.11929 0.10275 1.88141 A30 1.78333 0.00170 0.00140 0.03500 0.04591 1.82924 D1 1.67327 -0.00166 0.00621 -0.08383 -0.07723 1.59603 D2 -1.48105 -0.00140 0.00435 -0.05644 -0.05121 -1.53226 D3 -0.32301 -0.00119 -0.00897 -0.06766 -0.07603 -0.39903 D4 2.80586 -0.00093 -0.01083 -0.04027 -0.05001 2.75585 D5 -2.51016 -0.00149 -0.01283 -0.04975 -0.06199 -2.57216 D6 0.61870 -0.00124 -0.01469 -0.02236 -0.03597 0.58273 D7 1.74863 0.00231 0.02420 0.06945 0.09128 1.83991 D8 -2.18273 -0.00122 -0.04376 -0.06042 -0.09585 -2.27858 D9 -0.19908 -0.00435 0.00116 -0.06840 -0.07112 -0.27020 D10 -2.57435 0.00438 0.03267 0.09088 0.12087 -2.45348 D11 -0.22252 0.00085 -0.03530 -0.03900 -0.06626 -0.28878 D12 1.76113 -0.00228 0.00963 -0.04698 -0.04153 1.71960 D13 -0.36853 0.00364 0.03799 0.05960 0.09559 -0.27294 D14 1.98329 0.00011 -0.02998 -0.07028 -0.09154 1.89175 D15 -2.31624 -0.00302 0.01495 -0.07826 -0.06681 -2.38306 D16 -0.06885 -0.00105 -0.00667 -0.01172 -0.01809 -0.08694 D17 -3.12961 -0.00080 0.00224 -0.04350 -0.04110 3.11248 D18 3.05920 -0.00078 -0.00865 0.01743 0.00960 3.06879 D19 -0.00156 -0.00053 0.00026 -0.01434 -0.01342 -0.01498 D20 -2.78543 0.00086 0.01200 -0.00706 0.00507 -2.78036 D21 1.45569 0.00109 0.01048 -0.00390 0.00656 1.46226 D22 -0.67850 0.00079 0.00873 0.00651 0.01533 -0.66317 D23 0.28042 0.00060 0.00365 0.02248 0.02649 0.30691 D24 -1.76164 0.00083 0.00213 0.02565 0.02798 -1.73366 D25 2.38734 0.00052 0.00038 0.03606 0.03675 2.42409 D26 2.98586 0.00125 0.01388 0.04210 0.05675 3.04261 D27 -1.28413 0.00131 0.01443 0.04186 0.05675 -1.22737 D28 0.85949 0.00084 0.01662 0.02965 0.04678 0.90627 D29 -1.20083 0.00184 0.00820 0.07117 0.07960 -1.12124 D30 0.81237 0.00190 0.00875 0.07092 0.07960 0.89197 D31 2.95599 0.00144 0.01094 0.05872 0.06963 3.02561 D32 0.83563 0.00162 0.00992 0.06649 0.07691 0.91254 D33 2.84883 0.00167 0.01046 0.06625 0.07691 2.92574 D34 -1.29074 0.00121 0.01266 0.05404 0.06694 -1.22380 D35 -0.35296 -0.00298 -0.03901 -0.05690 -0.09577 -0.44873 D36 -2.76897 0.00504 0.03135 0.09182 0.12487 -2.64410 D37 1.62983 -0.00030 0.03409 0.00385 0.03896 1.66879 D38 -2.50697 -0.00239 -0.03882 -0.05069 -0.09008 -2.59704 D39 1.36020 0.00564 0.03154 0.09803 0.13057 1.49077 D40 -0.52418 0.00030 0.03428 0.01007 0.04466 -0.47953 D41 1.75947 -0.00253 -0.03927 -0.05136 -0.09088 1.66860 D42 -0.65654 0.00549 0.03110 0.09736 0.12977 -0.52677 D43 -2.54092 0.00015 0.03384 0.00939 0.04386 -2.49707 Item Value Threshold Converged? Maximum Force 0.012064 0.000450 NO RMS Force 0.002879 0.000300 NO Maximum Displacement 0.156363 0.001800 NO RMS Displacement 0.039437 0.001200 NO Predicted change in Energy=-5.401281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115743 1.458940 0.274743 2 1 0 -0.353907 1.675118 1.339176 3 1 0 -0.057490 2.452888 -0.211640 4 6 0 -1.243635 0.656608 -0.304774 5 1 0 -2.040370 1.222059 -0.778933 6 6 0 -1.261813 -0.678825 -0.221030 7 6 0 -0.095685 -1.425500 0.360060 8 1 0 -0.108932 -2.481173 0.022333 9 1 0 -2.078625 -1.281199 -0.608624 10 1 0 -0.163797 -1.458279 1.464971 11 6 0 1.218294 -0.748970 -0.072557 12 1 0 2.077870 -1.229660 0.432246 13 1 0 1.360673 -0.931906 -1.157657 14 6 0 1.256557 0.772796 0.213698 15 1 0 1.911451 1.244534 -0.523498 16 1 0 1.779373 0.924913 1.203653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111968 0.000000 3 H 1.108104 1.760062 0.000000 4 C 1.500572 2.128743 2.154585 0.000000 5 H 2.206929 2.745141 2.401785 1.085978 0.000000 6 C 2.475744 2.966409 3.355310 1.338179 2.128560 7 C 2.885771 3.261776 3.920484 2.468799 3.476877 8 H 3.948196 4.366789 4.939874 3.352644 4.252812 9 H 3.484481 3.938069 4.264504 2.131814 2.509337 10 H 3.151050 3.141678 4.256707 2.961552 3.967473 11 C 2.602909 3.215744 3.449473 2.844410 3.873346 12 H 3.473516 3.895356 4.305290 3.890193 4.943459 13 H 3.154000 3.996315 3.789851 3.167524 4.043524 14 C 1.535489 2.162055 2.174935 2.556027 3.472302 15 H 2.189217 2.964254 2.331117 3.216841 3.960131 16 H 2.177044 2.265405 2.777018 3.389088 4.313859 6 7 8 9 10 6 C 0.000000 7 C 1.501681 0.000000 8 H 2.153328 1.108459 0.000000 9 H 1.086400 2.211611 2.391178 0.000000 10 H 2.157727 1.107493 1.769330 2.828024 0.000000 11 C 2.485537 1.539933 2.184276 3.382353 2.185701 12 H 3.447271 2.183554 2.552728 4.285151 2.478681 13 H 2.796203 2.160574 2.439743 3.500316 3.078840 14 C 2.939112 2.585051 3.534048 4.002318 2.925882 15 H 3.722956 3.455192 4.273262 4.723058 3.945359 16 H 3.721627 3.122809 4.069722 4.799524 3.086065 11 12 13 14 15 11 C 0.000000 12 H 1.106689 0.000000 13 H 1.109585 1.769413 0.000000 14 C 1.548928 2.175350 2.190312 0.000000 15 H 2.158210 2.657589 2.332896 1.093106 0.000000 16 H 2.178395 2.307890 3.032964 1.129817 1.761435 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 1.382277 0.462380 0.216849 2 1 0 1.582929 0.599859 1.301888 3 1 0 2.336157 0.721086 -0.284229 4 6 0 0.301170 1.422042 -0.185613 5 1 0 0.630671 2.391664 -0.547015 6 6 0 -0.992354 1.094388 -0.084814 7 6 0 -1.401546 -0.289194 0.331489 8 1 0 -2.442737 -0.494315 0.011288 9 1 0 -1.794434 1.779671 -0.344275 10 1 0 -1.398258 -0.382455 1.435043 11 6 0 -0.443934 -1.320945 -0.292901 12 1 0 -0.674491 -2.333802 0.088838 13 1 0 -0.636903 -1.355478 -1.385031 14 6 0 1.052269 -1.016339 -0.032572 15 1 0 1.635388 -1.425967 -0.861461 16 1 0 1.374385 -1.614259 0.870323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6458132 4.5342209 2.5534472 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 146.2338271395 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\product_q1_llt15_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998334 -0.001703 -0.001295 -0.057654 Ang= -6.61 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) = -0.128723292474E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9999 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 -0.000271600 0.002604101 -0.001238624 2 1 -0.001380212 -0.000354238 0.000151573 3 1 0.000111503 -0.000661579 -0.000932107 4 6 0.001250264 -0.001534381 0.001218289 5 1 -0.000325583 0.000386675 0.001125826 6 6 0.000831180 0.000294817 -0.001636886 7 6 0.000571254 0.001021743 -0.001551564 8 1 0.000913673 0.000713187 0.000685281 9 1 0.000142012 0.000370858 0.000875710 10 1 -0.000839241 0.001113839 0.000037874 11 6 0.000002880 0.002762560 0.000460284 12 1 -0.001137623 -0.000277852 -0.000381351 13 1 -0.000079956 0.001846225 0.001009071 14 6 0.004704931 -0.011528904 0.013208402 15 1 0.000741972 0.003849220 -0.004736126 16 1 -0.005235454 -0.000606273 -0.008295651 ------------------------------------------------------------------- Cartesian Forces: Max 0.013208402 RMS 0.003254183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009773019 RMS 0.001518361 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.51D-03 DEPred=-5.40D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 1.4270D+00 1.5198D+00 Trust test= 1.02D+00 RLast= 5.07D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00656 0.01260 0.01356 0.01869 Eigenvalues --- 0.02713 0.02950 0.03506 0.04405 0.04818 Eigenvalues --- 0.05183 0.05557 0.05871 0.07170 0.08453 Eigenvalues --- 0.08988 0.09048 0.09659 0.10521 0.11569 Eigenvalues --- 0.11886 0.15974 0.16004 0.19389 0.20486 Eigenvalues --- 0.21876 0.27508 0.28526 0.30442 0.30662 Eigenvalues --- 0.32273 0.32461 0.32768 0.32795 0.32935 Eigenvalues --- 0.33003 0.33051 0.34023 0.35494 0.35557 Eigenvalues --- 0.41053 0.55547 RFO step: Lambda=-1.11627854D-03 EMin= 2.94492031D-03 Quartic linear search produced a step of 0.25400. Iteration 1 RMS(Cart)= 0.01889105 RMS(Int)= 0.00065889 Iteration 2 RMS(Cart)= 0.00039584 RMS(Int)= 0.00056339 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00056339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10131 0.00037 0.00459 -0.00095 0.00364 2.10495 R2 2.09401 -0.00018 -0.00041 -0.00034 -0.00075 2.09326 R3 2.83567 -0.00202 0.00478 -0.00742 -0.00280 2.83287 R4 2.90165 0.00111 -0.00100 0.00989 0.00900 2.91066 R5 2.05220 -0.00005 0.00075 -0.00061 0.00014 2.05234 R6 2.52879 -0.00193 0.00126 -0.00487 -0.00366 2.52514 R7 2.83777 -0.00102 0.00258 -0.00814 -0.00546 2.83231 R8 2.05300 -0.00062 0.00048 -0.00248 -0.00200 2.05100 R9 2.09468 -0.00090 0.00088 -0.00390 -0.00302 2.09166 R10 2.09286 0.00006 -0.00022 0.00038 0.00016 2.09302 R11 2.91005 -0.00187 0.00319 -0.01236 -0.00934 2.90071 R12 2.09134 -0.00094 0.00044 -0.00378 -0.00334 2.08800 R13 2.09681 -0.00130 0.00008 -0.00500 -0.00492 2.09189 R14 2.92705 -0.00594 0.00664 -0.03041 -0.02360 2.90345 R15 2.06567 0.00530 0.00780 0.01585 0.02365 2.08932 R16 2.13504 -0.00977 -0.01028 -0.03090 -0.04118 2.09387 A1 1.83076 0.00034 0.00485 0.00604 0.01077 1.84153 A2 1.88877 -0.00091 -0.00480 -0.01066 -0.01580 1.87298 A3 1.89268 0.00064 0.00411 0.00709 0.01130 1.90398 A4 1.92794 0.00005 -0.00616 -0.00179 -0.00778 1.92016 A5 1.91388 0.00033 -0.00073 -0.00004 -0.00098 1.91290 A6 2.00146 -0.00040 0.00315 -0.00003 0.00331 2.00478 A7 2.02825 -0.00030 -0.00147 -0.00352 -0.00490 2.02335 A8 2.11721 -0.00026 0.00291 0.00026 0.00283 2.12004 A9 2.13764 0.00056 -0.00145 0.00315 0.00177 2.13941 A10 2.10583 -0.00048 -0.00208 -0.00535 -0.00777 2.09807 A11 2.14268 0.00024 0.00046 0.00413 0.00425 2.14693 A12 2.03332 0.00024 0.00195 0.00323 0.00484 2.03816 A13 1.92449 0.00005 0.00485 0.00896 0.01375 1.93824 A14 1.93159 -0.00072 -0.00440 -0.01200 -0.01611 1.91547 A15 1.91288 0.00102 0.00009 0.00284 0.00257 1.91545 A16 1.84944 0.00036 -0.00060 0.00418 0.00360 1.85304 A17 1.92091 -0.00072 -0.00042 -0.00238 -0.00270 1.91821 A18 1.92384 -0.00003 0.00049 -0.00162 -0.00117 1.92268 A19 1.92173 -0.00005 -0.00238 -0.00169 -0.00388 1.91786 A20 1.88787 0.00071 0.00421 0.00717 0.01095 1.89882 A21 1.98316 -0.00061 -0.00307 -0.00500 -0.00781 1.97536 A22 1.84917 0.00012 -0.00093 0.00700 0.00617 1.85534 A23 1.89996 0.00040 0.00500 0.00545 0.01021 1.91016 A24 1.91722 -0.00054 -0.00280 -0.01222 -0.01488 1.90235 A25 2.00897 0.00091 -0.00172 0.00347 -0.00005 2.00893 A26 1.94917 -0.00206 -0.03188 -0.01270 -0.04588 1.90329 A27 1.89501 -0.00090 0.01427 -0.00334 0.01002 1.90503 A28 1.89036 0.00083 -0.00929 0.00370 -0.00911 1.88125 A29 1.88141 0.00051 0.02610 0.00040 0.02585 1.90726 A30 1.82924 0.00078 0.01166 0.00949 0.02233 1.85158 D1 1.59603 -0.00072 -0.01962 -0.03756 -0.05701 1.53903 D2 -1.53226 -0.00059 -0.01301 -0.02822 -0.04099 -1.57325 D3 -0.39903 -0.00064 -0.01931 -0.03786 -0.05706 -0.45609 D4 2.75585 -0.00051 -0.01270 -0.02852 -0.04104 2.71481 D5 -2.57216 -0.00082 -0.01575 -0.03632 -0.05196 -2.62412 D6 0.58273 -0.00070 -0.00914 -0.02699 -0.03594 0.54679 D7 1.83991 -0.00039 0.02319 0.00844 0.03112 1.87103 D8 -2.27858 -0.00025 -0.02434 0.00565 -0.01748 -2.29606 D9 -0.27020 -0.00099 -0.01806 0.00808 -0.01029 -0.28050 D10 -2.45348 0.00054 0.03070 0.01940 0.04959 -2.40388 D11 -0.28878 0.00068 -0.01683 0.01661 0.00099 -0.28778 D12 1.71960 -0.00007 -0.01055 0.01904 0.00818 1.72778 D13 -0.27294 0.00057 0.02428 0.01695 0.04091 -0.23203 D14 1.89175 0.00071 -0.02325 0.01416 -0.00769 1.88407 D15 -2.38306 -0.00003 -0.01697 0.01659 -0.00050 -2.38356 D16 -0.08694 -0.00001 -0.00459 0.02799 0.02345 -0.06349 D17 3.11248 -0.00031 -0.01044 -0.01505 -0.02544 3.08704 D18 3.06879 0.00013 0.00244 0.03797 0.04059 3.10939 D19 -0.01498 -0.00017 -0.00341 -0.00507 -0.00829 -0.02326 D20 -2.78036 0.00007 0.00129 -0.02889 -0.02754 -2.80790 D21 1.46226 0.00003 0.00167 -0.03222 -0.03045 1.43181 D22 -0.66317 -0.00014 0.00389 -0.02426 -0.02028 -0.68346 D23 0.30691 0.00036 0.00673 0.01160 0.01839 0.32529 D24 -1.73366 0.00032 0.00711 0.00826 0.01548 -1.71818 D25 2.42409 0.00015 0.00933 0.01623 0.02565 2.44974 D26 3.04261 0.00026 0.01441 0.01898 0.03366 3.07627 D27 -1.22737 0.00078 0.01442 0.03044 0.04510 -1.18227 D28 0.90627 0.00021 0.01188 0.01671 0.02881 0.93508 D29 -1.12124 0.00052 0.02022 0.03043 0.05071 -1.07053 D30 0.89197 0.00104 0.02022 0.04189 0.06215 0.95412 D31 3.02561 0.00046 0.01769 0.02815 0.04586 3.07148 D32 0.91254 0.00051 0.01953 0.03315 0.05281 0.96534 D33 2.92574 0.00103 0.01954 0.04461 0.06425 2.98999 D34 -1.22380 0.00046 0.01700 0.03087 0.04796 -1.17584 D35 -0.44873 -0.00015 -0.02433 -0.01207 -0.03621 -0.48494 D36 -2.64410 0.00124 0.03172 -0.00075 0.03112 -2.61298 D37 1.66879 -0.00033 0.00990 -0.01378 -0.00339 1.66540 D38 -2.59704 0.00004 -0.02288 -0.01048 -0.03334 -2.63039 D39 1.49077 0.00143 0.03316 0.00083 0.03399 1.52476 D40 -0.47953 -0.00014 0.01134 -0.01219 -0.00052 -0.48005 D41 1.66860 -0.00004 -0.02308 -0.01520 -0.03817 1.63043 D42 -0.52677 0.00135 0.03296 -0.00388 0.02917 -0.49760 D43 -2.49707 -0.00022 0.01114 -0.01691 -0.00534 -2.50241 Item Value Threshold Converged? Maximum Force 0.009773 0.000450 NO RMS Force 0.001518 0.000300 NO Maximum Displacement 0.073505 0.001800 NO RMS Displacement 0.018948 0.001200 NO Predicted change in Energy=-8.258614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110233 1.452843 0.273460 2 1 0 -0.375813 1.685118 1.329998 3 1 0 -0.040372 2.433490 -0.236895 4 6 0 -1.238497 0.652763 -0.304604 5 1 0 -2.046370 1.224925 -0.751239 6 6 0 -1.253817 -0.681671 -0.236770 7 6 0 -0.091183 -1.420152 0.354251 8 1 0 -0.092131 -2.481106 0.038790 9 1 0 -2.080130 -1.282856 -0.602486 10 1 0 -0.174293 -1.426645 1.458689 11 6 0 1.221276 -0.748888 -0.073597 12 1 0 2.076375 -1.250209 0.414603 13 1 0 1.357053 -0.893009 -1.162726 14 6 0 1.262204 0.754464 0.240894 15 1 0 1.897144 1.241909 -0.521759 16 1 0 1.773008 0.911367 1.211557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113892 0.000000 3 H 1.107706 1.768541 0.000000 4 C 1.499088 2.117051 2.147342 0.000000 5 H 2.202404 2.708152 2.397751 1.086053 0.000000 6 C 2.474726 2.971084 3.343154 1.336245 2.127893 7 C 2.874194 3.267384 3.899050 2.459146 3.470057 8 H 3.940984 4.370940 4.922594 3.354581 4.263551 9 H 3.483076 3.930401 4.255055 2.131595 2.512415 10 H 3.114534 3.120936 4.218245 2.926717 3.926739 11 C 2.596341 3.231897 3.427237 2.840506 3.877196 12 H 3.479607 3.932851 4.298221 3.889336 4.947980 13 H 3.117464 3.982868 3.724991 3.140489 4.029672 14 C 1.540252 2.176089 2.178099 2.561527 3.486019 15 H 2.169432 2.965092 2.292374 3.197890 3.950223 16 H 2.172515 2.286952 2.775467 3.381536 4.305640 6 7 8 9 10 6 C 0.000000 7 C 1.498792 0.000000 8 H 2.159494 1.106860 0.000000 9 H 1.085341 2.211358 2.408148 0.000000 10 H 2.143581 1.107580 1.770523 2.810930 0.000000 11 C 2.481376 1.534991 2.176751 3.385871 2.180567 12 H 3.440595 2.175047 2.521658 4.279260 2.487319 13 H 2.778255 2.162518 2.462890 3.504294 3.082468 14 C 2.936155 2.563876 3.513401 4.004142 2.881630 15 H 3.702693 3.436191 4.258201 4.711652 3.915893 16 H 3.714443 3.105827 4.045120 4.790828 3.052762 11 12 13 14 15 11 C 0.000000 12 H 1.104923 0.000000 13 H 1.106981 1.770023 0.000000 14 C 1.536440 2.170660 2.166406 0.000000 15 H 2.149633 2.668249 2.293559 1.105619 0.000000 16 H 2.170824 2.323699 3.010981 1.108028 1.768913 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 1.378049 0.466478 0.209852 2 1 0 1.591317 0.633388 1.290322 3 1 0 2.317005 0.720450 -0.320123 4 6 0 0.292203 1.422280 -0.183401 5 1 0 0.620046 2.403197 -0.514809 6 6 0 -0.998244 1.087243 -0.093706 7 6 0 -1.390636 -0.295593 0.330763 8 1 0 -2.433079 -0.521506 0.035103 9 1 0 -1.805205 1.775374 -0.324474 10 1 0 -1.360083 -0.370825 1.435363 11 6 0 -0.435743 -1.321057 -0.295973 12 1 0 -0.681117 -2.334864 0.068502 13 1 0 -0.597943 -1.336754 -1.390895 14 6 0 1.044367 -1.020453 -0.013910 15 1 0 1.634640 -1.398028 -0.869134 16 1 0 1.374442 -1.603819 0.868393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6537425 4.5712765 2.5662630 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 146.4608075573 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\product_q1_llt15_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000155 -0.000601 -0.002223 Ang= 0.26 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) = -0.207058433500E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9999 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 -0.000934580 0.001822054 0.000740416 2 1 0.000520309 0.000061518 -0.000534289 3 1 0.000577258 -0.000221071 -0.000106559 4 6 -0.000311602 0.000371935 0.000195455 5 1 -0.000233027 0.000237597 0.000198625 6 6 -0.001573999 -0.001078618 0.000097666 7 6 -0.000014747 -0.001790211 -0.000768049 8 1 -0.000054159 0.000104238 0.000281626 9 1 0.000335005 0.000039776 -0.000441698 10 1 -0.000277605 0.000182868 0.000884558 11 6 0.001055684 -0.000368462 0.000430479 12 1 0.000279668 -0.000535249 -0.000128942 13 1 -0.000022578 -0.000499539 -0.000647937 14 6 0.000749790 -0.000219216 0.000345069 15 1 0.000834110 0.001571308 0.000043009 16 1 -0.000929527 0.000321072 -0.000589430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001822054 RMS 0.000685510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002217144 RMS 0.000505235 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -7.83D-04 DEPred=-8.26D-04 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 2.4000D+00 7.5108D-01 Trust test= 9.49D-01 RLast= 2.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00670 0.01209 0.01436 0.01867 Eigenvalues --- 0.02897 0.02977 0.03582 0.04412 0.04843 Eigenvalues --- 0.05186 0.05523 0.05910 0.07106 0.08417 Eigenvalues --- 0.08771 0.09018 0.09515 0.10382 0.11536 Eigenvalues --- 0.11871 0.15984 0.16002 0.19172 0.20425 Eigenvalues --- 0.21908 0.27257 0.28355 0.29285 0.30554 Eigenvalues --- 0.32389 0.32566 0.32755 0.32793 0.32979 Eigenvalues --- 0.33023 0.33047 0.35383 0.35492 0.36423 Eigenvalues --- 0.41119 0.56462 RFO step: Lambda=-1.87584715D-04 EMin= 2.86212898D-03 Quartic linear search produced a step of -0.02150. Iteration 1 RMS(Cart)= 0.01407772 RMS(Int)= 0.00012990 Iteration 2 RMS(Cart)= 0.00014821 RMS(Int)= 0.00003089 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10495 -0.00062 -0.00008 -0.00147 -0.00154 2.10341 R2 2.09326 -0.00011 0.00002 -0.00023 -0.00021 2.09305 R3 2.83287 0.00107 0.00006 0.00317 0.00322 2.83608 R4 2.91066 0.00078 -0.00019 0.00583 0.00561 2.91627 R5 2.05234 0.00022 0.00000 0.00056 0.00056 2.05290 R6 2.52514 0.00169 0.00008 0.00263 0.00272 2.52785 R7 2.83231 0.00119 0.00012 0.00285 0.00299 2.83530 R8 2.05100 -0.00013 0.00004 -0.00065 -0.00061 2.05039 R9 2.09166 -0.00018 0.00006 -0.00098 -0.00091 2.09075 R10 2.09302 0.00090 0.00000 0.00278 0.00278 2.09580 R11 2.90071 0.00163 0.00020 0.00393 0.00415 2.90486 R12 2.08800 0.00040 0.00007 0.00074 0.00082 2.08882 R13 2.09189 0.00070 0.00011 0.00144 0.00155 2.09344 R14 2.90345 0.00222 0.00051 0.00348 0.00398 2.90743 R15 2.08932 0.00114 -0.00051 0.00584 0.00533 2.09465 R16 2.09387 -0.00090 0.00089 -0.00664 -0.00576 2.08811 A1 1.84153 0.00009 -0.00023 0.00146 0.00121 1.84274 A2 1.87298 0.00014 0.00034 0.00003 0.00042 1.87339 A3 1.90398 -0.00024 -0.00024 -0.00201 -0.00223 1.90175 A4 1.92016 0.00047 0.00017 0.00251 0.00272 1.92288 A5 1.91290 -0.00042 0.00002 -0.00398 -0.00392 1.90898 A6 2.00478 -0.00003 -0.00007 0.00202 0.00181 2.00659 A7 2.02335 -0.00032 0.00011 -0.00377 -0.00364 2.01971 A8 2.12004 0.00037 -0.00006 0.00516 0.00502 2.12506 A9 2.13941 -0.00005 -0.00004 -0.00121 -0.00122 2.13818 A10 2.09807 -0.00022 0.00017 0.00066 0.00079 2.09885 A11 2.14693 0.00012 -0.00009 -0.00033 -0.00040 2.14653 A12 2.03816 0.00010 -0.00010 -0.00038 -0.00046 2.03770 A13 1.93824 0.00013 -0.00030 0.00347 0.00317 1.94141 A14 1.91547 -0.00033 0.00035 -0.00606 -0.00572 1.90975 A15 1.91545 0.00008 -0.00006 0.00161 0.00155 1.91701 A16 1.85304 -0.00002 -0.00008 0.00002 -0.00005 1.85299 A17 1.91821 0.00002 0.00006 0.00183 0.00188 1.92009 A18 1.92268 0.00011 0.00003 -0.00098 -0.00097 1.92171 A19 1.91786 -0.00010 0.00008 -0.00157 -0.00148 1.91638 A20 1.89882 -0.00021 -0.00024 -0.00075 -0.00096 1.89786 A21 1.97536 -0.00010 0.00017 -0.00244 -0.00234 1.97301 A22 1.85534 -0.00014 -0.00013 -0.00129 -0.00144 1.85390 A23 1.91016 0.00033 -0.00022 0.00478 0.00459 1.91476 A24 1.90235 0.00022 0.00032 0.00132 0.00165 1.90399 A25 2.00893 0.00014 0.00000 0.00187 0.00175 2.01067 A26 1.90329 -0.00037 0.00099 -0.00557 -0.00457 1.89871 A27 1.90503 -0.00062 -0.00022 -0.00639 -0.00656 1.89847 A28 1.88125 0.00068 0.00020 0.00989 0.01015 1.89140 A29 1.90726 0.00033 -0.00056 0.00304 0.00253 1.90979 A30 1.85158 -0.00018 -0.00048 -0.00312 -0.00367 1.84791 D1 1.53903 0.00014 0.00123 -0.02018 -0.01894 1.52009 D2 -1.57325 0.00007 0.00088 -0.02669 -0.02581 -1.59906 D3 -0.45609 -0.00029 0.00123 -0.02319 -0.02197 -0.47806 D4 2.71481 -0.00035 0.00088 -0.02970 -0.02884 2.68597 D5 -2.62412 -0.00009 0.00112 -0.02142 -0.02031 -2.64442 D6 0.54679 -0.00016 0.00077 -0.02794 -0.02718 0.51961 D7 1.87103 0.00003 -0.00067 0.03338 0.03271 1.90374 D8 -2.29606 0.00074 0.00038 0.04332 0.04365 -2.25241 D9 -0.28050 -0.00002 0.00022 0.03305 0.03328 -0.24722 D10 -2.40388 -0.00022 -0.00107 0.03183 0.03078 -2.37310 D11 -0.28778 0.00048 -0.00002 0.04177 0.04172 -0.24606 D12 1.72778 -0.00027 -0.00018 0.03149 0.03135 1.75913 D13 -0.23203 0.00005 -0.00088 0.03348 0.03260 -0.19943 D14 1.88407 0.00075 0.00017 0.04342 0.04355 1.92761 D15 -2.38356 0.00000 0.00001 0.03315 0.03317 -2.35038 D16 -0.06349 0.00013 -0.00050 0.00838 0.00790 -0.05559 D17 3.08704 0.00028 0.00055 0.01439 0.01496 3.10200 D18 3.10939 0.00007 -0.00087 0.00146 0.00059 3.10998 D19 -0.02326 0.00021 0.00018 0.00747 0.00765 -0.01561 D20 -2.80790 -0.00013 0.00059 -0.00253 -0.00195 -2.80985 D21 1.43181 0.00002 0.00065 -0.00091 -0.00025 1.43155 D22 -0.68346 0.00004 0.00044 0.00314 0.00359 -0.67987 D23 0.32529 -0.00026 -0.00040 -0.00818 -0.00858 0.31672 D24 -1.71818 -0.00011 -0.00033 -0.00656 -0.00688 -1.72507 D25 2.44974 -0.00010 -0.00055 -0.00251 -0.00304 2.44670 D26 3.07627 0.00000 -0.00072 0.00650 0.00575 3.08202 D27 -1.18227 -0.00035 -0.00097 0.00365 0.00267 -1.17960 D28 0.93508 -0.00028 -0.00062 0.00319 0.00254 0.93763 D29 -1.07053 0.00023 -0.00109 0.01308 0.01199 -1.05854 D30 0.95412 -0.00012 -0.00134 0.01024 0.00891 0.96302 D31 3.07148 -0.00005 -0.00099 0.00977 0.00878 3.08026 D32 0.96534 0.00029 -0.00114 0.01362 0.01247 0.97782 D33 2.98999 -0.00006 -0.00138 0.01077 0.00939 2.99938 D34 -1.17584 0.00000 -0.00103 0.01030 0.00926 -1.16657 D35 -0.48494 0.00023 0.00078 -0.02149 -0.02071 -0.50565 D36 -2.61298 0.00010 -0.00067 -0.02298 -0.02365 -2.63663 D37 1.66540 -0.00022 0.00007 -0.02617 -0.02611 1.63929 D38 -2.63039 0.00019 0.00072 -0.02128 -0.02055 -2.65094 D39 1.52476 0.00006 -0.00073 -0.02278 -0.02350 1.50126 D40 -0.48005 -0.00026 0.00001 -0.02596 -0.02596 -0.50601 D41 1.63043 0.00006 0.00082 -0.02313 -0.02231 1.60812 D42 -0.49760 -0.00007 -0.00063 -0.02462 -0.02526 -0.52286 D43 -2.50241 -0.00040 0.00011 -0.02781 -0.02772 -2.53013 Item Value Threshold Converged? Maximum Force 0.002217 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.052139 0.001800 NO RMS Displacement 0.014067 0.001200 NO Predicted change in Energy=-9.626667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109472 1.457900 0.265496 2 1 0 -0.372373 1.712292 1.316735 3 1 0 -0.031066 2.427299 -0.264486 4 6 0 -1.243376 0.651097 -0.296379 5 1 0 -2.055836 1.222419 -0.736443 6 6 0 -1.256956 -0.684922 -0.231101 7 6 0 -0.089064 -1.425253 0.351193 8 1 0 -0.089953 -2.486026 0.036824 9 1 0 -2.082245 -1.285958 -0.598417 10 1 0 -0.170340 -1.430866 1.457246 11 6 0 1.223339 -0.750232 -0.078791 12 1 0 2.080223 -1.258688 0.399780 13 1 0 1.352795 -0.886860 -1.170486 14 6 0 1.263034 0.752582 0.248462 15 1 0 1.913385 1.254993 -0.495356 16 1 0 1.752127 0.902563 1.227890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113075 0.000000 3 H 1.107594 1.768611 0.000000 4 C 1.500790 2.118234 2.150722 0.000000 5 H 2.201741 2.699919 2.402951 1.086350 0.000000 6 C 2.480929 2.987460 3.345122 1.337681 2.128738 7 C 2.884498 3.294954 3.901869 2.462319 3.472939 8 H 3.950597 4.398160 4.922908 3.359010 4.267927 9 H 3.488113 3.947274 4.255247 2.132395 2.512310 10 H 3.125530 3.152777 4.227197 2.925949 3.925212 11 C 2.602069 3.249279 3.421216 2.845304 3.882891 12 H 3.491797 3.960147 4.299453 3.895925 4.955187 13 H 3.114188 3.989745 3.703993 3.141573 4.031900 14 C 1.543223 2.176420 2.177726 2.566952 3.493663 15 H 2.170719 2.952539 2.282213 3.220160 3.976670 16 H 2.167984 2.275315 2.780609 3.370411 4.296684 6 7 8 9 10 6 C 0.000000 7 C 1.500376 0.000000 8 H 2.162789 1.106376 0.000000 9 H 1.085020 2.212224 2.411000 0.000000 10 H 2.141888 1.109049 1.771277 2.811073 0.000000 11 C 2.485826 1.537186 2.179698 3.388791 2.182891 12 H 3.444414 2.176215 2.519477 4.280571 2.492572 13 H 2.781012 2.164332 2.469099 3.505146 3.085589 14 C 2.940536 2.565480 3.516241 4.007960 2.878049 15 H 3.726146 3.451111 4.276892 4.736256 3.920256 16 H 3.701803 3.094723 4.036637 4.777806 3.032058 11 12 13 14 15 11 C 0.000000 12 H 1.105354 0.000000 13 H 1.107801 1.770069 0.000000 14 C 1.538545 2.176213 2.170080 0.000000 15 H 2.161161 2.673518 2.314649 1.108440 0.000000 16 H 2.172271 2.337610 3.018892 1.104981 1.766292 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 1.389910 0.449654 0.200054 2 1 0 1.627393 0.619432 1.274164 3 1 0 2.322317 0.681379 -0.351021 4 6 0 0.310165 1.420965 -0.178203 5 1 0 0.649801 2.399893 -0.504552 6 6 0 -0.985993 1.102119 -0.090439 7 6 0 -1.398224 -0.278605 0.327647 8 1 0 -2.443453 -0.491015 0.033628 9 1 0 -1.783175 1.800014 -0.324341 10 1 0 -1.367207 -0.353664 1.433719 11 6 0 -0.454010 -1.317130 -0.299145 12 1 0 -0.720187 -2.328820 0.057843 13 1 0 -0.610893 -1.324705 -1.395756 14 6 0 1.029938 -1.036918 -0.005038 15 1 0 1.634008 -1.438135 -0.843349 16 1 0 1.340678 -1.604886 0.890415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6427377 4.5577328 2.5557652 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 146.3405104102 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\product_q1_llt15_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000456 -0.000067 0.006738 Ang= 0.77 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) = -0.219534450741E-02 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9999 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 -0.000623624 -0.000263683 0.000149513 2 1 0.000356369 0.000142112 -0.000355846 3 1 0.000083334 -0.000405826 -0.000232690 4 6 0.000869768 -0.000688926 0.000185546 5 1 -0.000213461 0.000083598 0.000331067 6 6 0.000156926 0.000589915 -0.000086027 7 6 -0.000028208 -0.000059853 -0.000308082 8 1 -0.000070835 0.000307883 0.000047951 9 1 0.000121527 0.000064523 -0.000083519 10 1 0.000036961 0.000037616 0.000264495 11 6 -0.000141197 0.000694655 0.000155505 12 1 0.000020417 0.000133463 -0.000107245 13 1 -0.000114014 -0.000159375 -0.000122352 14 6 -0.000442748 -0.000229704 -0.001126024 15 1 -0.000040349 -0.000164497 0.000645582 16 1 0.000029136 -0.000081900 0.000642126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126024 RMS 0.000355903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860498 RMS 0.000208310 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.25D-04 DEPred=-9.63D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 2.4000D+00 4.4709D-01 Trust test= 1.30D+00 RLast= 1.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00136 0.00637 0.01196 0.01440 0.01838 Eigenvalues --- 0.02862 0.02985 0.03571 0.04504 0.04860 Eigenvalues --- 0.05181 0.05538 0.05926 0.07151 0.08389 Eigenvalues --- 0.09019 0.09148 0.09719 0.10432 0.11598 Eigenvalues --- 0.11887 0.15982 0.16003 0.19270 0.20398 Eigenvalues --- 0.21899 0.27394 0.29236 0.30492 0.31516 Eigenvalues --- 0.32320 0.32537 0.32780 0.32862 0.32956 Eigenvalues --- 0.33044 0.33226 0.35467 0.35506 0.39598 Eigenvalues --- 0.42978 0.63500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.24727346D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48904 -0.48904 Iteration 1 RMS(Cart)= 0.03381927 RMS(Int)= 0.00069333 Iteration 2 RMS(Cart)= 0.00081961 RMS(Int)= 0.00018741 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00018741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10341 -0.00039 -0.00076 -0.00170 -0.00246 2.10095 R2 2.09305 -0.00024 -0.00010 -0.00112 -0.00122 2.09183 R3 2.83608 -0.00071 0.00157 -0.00156 -0.00002 2.83606 R4 2.91627 -0.00050 0.00274 0.00117 0.00374 2.92000 R5 2.05290 0.00007 0.00027 0.00051 0.00078 2.05369 R6 2.52785 -0.00086 0.00133 -0.00124 0.00020 2.52805 R7 2.83530 -0.00036 0.00146 -0.00110 0.00052 2.83582 R8 2.05039 -0.00010 -0.00030 -0.00076 -0.00106 2.04933 R9 2.09075 -0.00031 -0.00045 -0.00190 -0.00235 2.08840 R10 2.09580 0.00026 0.00136 0.00211 0.00346 2.09926 R11 2.90486 -0.00026 0.00203 -0.00137 0.00074 2.90560 R12 2.08882 -0.00009 0.00040 -0.00040 0.00000 2.08881 R13 2.09344 0.00013 0.00076 0.00068 0.00144 2.09488 R14 2.90743 -0.00073 0.00195 -0.00501 -0.00318 2.90425 R15 2.09465 -0.00053 0.00261 0.00133 0.00394 2.09859 R16 2.08811 0.00057 -0.00282 -0.00244 -0.00525 2.08286 A1 1.84274 0.00008 0.00059 0.00235 0.00282 1.84556 A2 1.87339 0.00016 0.00020 0.00203 0.00250 1.87589 A3 1.90175 -0.00017 -0.00109 -0.00202 -0.00293 1.89882 A4 1.92288 -0.00001 0.00133 -0.00220 -0.00062 1.92226 A5 1.90898 -0.00008 -0.00192 -0.00327 -0.00491 1.90407 A6 2.00659 0.00003 0.00089 0.00319 0.00326 2.00984 A7 2.01971 -0.00012 -0.00178 -0.00413 -0.00572 2.01400 A8 2.12506 0.00016 0.00246 0.00615 0.00821 2.13327 A9 2.13818 -0.00004 -0.00060 -0.00208 -0.00248 2.13571 A10 2.09885 -0.00008 0.00038 0.00085 0.00102 2.09987 A11 2.14653 0.00002 -0.00019 -0.00067 -0.00077 2.14576 A12 2.03770 0.00006 -0.00023 -0.00021 -0.00034 2.03735 A13 1.94141 -0.00001 0.00155 0.00170 0.00333 1.94474 A14 1.90975 0.00003 -0.00280 -0.00223 -0.00507 1.90468 A15 1.91701 -0.00005 0.00076 -0.00151 -0.00085 1.91616 A16 1.85299 0.00002 -0.00002 0.00122 0.00119 1.85418 A17 1.92009 0.00004 0.00092 0.00194 0.00291 1.92300 A18 1.92171 -0.00001 -0.00047 -0.00107 -0.00156 1.92015 A19 1.91638 0.00006 -0.00072 -0.00010 -0.00066 1.91572 A20 1.89786 -0.00006 -0.00047 0.00121 0.00092 1.89878 A21 1.97301 -0.00004 -0.00115 -0.00540 -0.00708 1.96593 A22 1.85390 -0.00002 -0.00070 0.00046 -0.00034 1.85356 A23 1.91476 -0.00005 0.00225 0.00124 0.00370 1.91845 A24 1.90399 0.00012 0.00080 0.00299 0.00388 1.90787 A25 2.01067 -0.00003 0.00086 -0.00011 -0.00016 2.01051 A26 1.89871 0.00010 -0.00224 -0.00310 -0.00511 1.89360 A27 1.89847 -0.00004 -0.00321 -0.00196 -0.00489 1.89358 A28 1.89140 -0.00002 0.00496 0.00457 0.00982 1.90122 A29 1.90979 0.00003 0.00124 0.00138 0.00287 1.91266 A30 1.84791 -0.00003 -0.00179 -0.00085 -0.00285 1.84506 D1 1.52009 -0.00005 -0.00926 -0.04437 -0.05355 1.46654 D2 -1.59906 0.00004 -0.01262 -0.04148 -0.05409 -1.65315 D3 -0.47806 -0.00022 -0.01075 -0.04713 -0.05794 -0.53601 D4 2.68597 -0.00013 -0.01411 -0.04424 -0.05848 2.62749 D5 -2.64442 -0.00013 -0.00993 -0.04339 -0.05333 -2.69775 D6 0.51961 -0.00003 -0.01329 -0.04050 -0.05387 0.46574 D7 1.90374 0.00018 0.01599 0.06640 0.08231 1.98605 D8 -2.25241 0.00020 0.02135 0.06991 0.09109 -2.16131 D9 -0.24722 0.00019 0.01627 0.06621 0.08248 -0.16474 D10 -2.37310 0.00013 0.01505 0.06632 0.08143 -2.29168 D11 -0.24606 0.00015 0.02040 0.06983 0.09021 -0.15585 D12 1.75913 0.00015 0.01533 0.06612 0.08159 1.84072 D13 -0.19943 0.00007 0.01594 0.06313 0.07906 -0.12037 D14 1.92761 0.00009 0.02130 0.06664 0.08784 2.01545 D15 -2.35038 0.00009 0.01622 0.06293 0.07923 -2.27115 D16 -0.05559 0.00008 0.00386 0.00390 0.00784 -0.04774 D17 3.10200 0.00003 0.00732 0.00662 0.01401 3.11602 D18 3.10998 0.00018 0.00029 0.00701 0.00730 3.11728 D19 -0.01561 0.00013 0.00374 0.00973 0.01347 -0.00214 D20 -2.80985 -0.00005 -0.00095 0.00512 0.00417 -2.80567 D21 1.43155 -0.00008 -0.00012 0.00400 0.00387 1.43543 D22 -0.67987 -0.00005 0.00176 0.00768 0.00951 -0.67036 D23 0.31672 -0.00001 -0.00419 0.00256 -0.00163 0.31509 D24 -1.72507 -0.00004 -0.00337 0.00144 -0.00193 -1.72700 D25 2.44670 0.00000 -0.00149 0.00512 0.00371 2.45040 D26 3.08202 -0.00003 0.00281 0.01535 0.01804 3.10006 D27 -1.17960 -0.00005 0.00131 0.01652 0.01778 -1.16182 D28 0.93763 0.00002 0.00124 0.01762 0.01871 0.95634 D29 -1.05854 -0.00006 0.00586 0.01776 0.02359 -1.03495 D30 0.96302 -0.00008 0.00436 0.01894 0.02333 0.98636 D31 3.08026 0.00000 0.00429 0.02003 0.02426 3.10451 D32 0.97782 -0.00002 0.00610 0.01976 0.02584 1.00365 D33 2.99938 -0.00005 0.00459 0.02094 0.02558 3.02496 D34 -1.16657 0.00003 0.00453 0.02203 0.02651 -1.14007 D35 -0.50565 -0.00003 -0.01013 -0.05251 -0.06262 -0.56827 D36 -2.63663 -0.00012 -0.01157 -0.05189 -0.06338 -2.70001 D37 1.63929 -0.00008 -0.01277 -0.05410 -0.06693 1.57235 D38 -2.65094 -0.00003 -0.01005 -0.04951 -0.05952 -2.71046 D39 1.50126 -0.00012 -0.01149 -0.04888 -0.06027 1.44099 D40 -0.50601 -0.00009 -0.01270 -0.05109 -0.06383 -0.56984 D41 1.60812 -0.00005 -0.01091 -0.05244 -0.06341 1.54471 D42 -0.52286 -0.00014 -0.01235 -0.05182 -0.06417 -0.58703 D43 -2.53013 -0.00011 -0.01356 -0.05403 -0.06772 -2.59786 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.128046 0.001800 NO RMS Displacement 0.033795 0.001200 NO Predicted change in Energy=-9.198194D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106432 1.463986 0.245798 2 1 0 -0.369139 1.770506 1.281690 3 1 0 -0.010882 2.404227 -0.330524 4 6 0 -1.247174 0.646085 -0.285318 5 1 0 -2.071125 1.214719 -0.708186 6 6 0 -1.259024 -0.689968 -0.218283 7 6 0 -0.082440 -1.430470 0.346753 8 1 0 -0.083125 -2.489831 0.032000 9 1 0 -2.087116 -1.291137 -0.577328 10 1 0 -0.153824 -1.435770 1.455327 11 6 0 1.222806 -0.747233 -0.093322 12 1 0 2.087484 -1.267399 0.357858 13 1 0 1.332357 -0.859706 -1.190711 14 6 0 1.261243 0.745326 0.271003 15 1 0 1.947398 1.269173 -0.427597 16 1 0 1.703213 0.869835 1.273006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111773 0.000000 3 H 1.106947 1.768950 0.000000 4 C 1.500779 2.119146 2.149773 0.000000 5 H 2.198236 2.676801 2.408768 1.086765 0.000000 6 C 2.486636 3.015916 3.338338 1.337787 2.127756 7 C 2.896315 3.347021 3.894705 2.463371 3.473440 8 H 3.959661 4.449045 4.907998 3.360010 4.268923 9 H 3.491611 3.972537 4.245866 2.131573 2.509321 10 H 3.142259 3.218185 4.237367 2.925642 3.921979 11 C 2.602185 3.280847 3.392632 2.842358 3.882949 12 H 3.505180 4.014639 4.284606 3.898082 4.958971 13 H 3.087591 3.990723 3.632833 3.121077 4.014942 14 C 1.545199 2.175000 2.175337 2.571283 3.504828 15 H 2.170169 2.922215 2.265531 3.257879 4.028676 16 H 2.164021 2.259629 2.804245 3.344132 4.276645 6 7 8 9 10 6 C 0.000000 7 C 1.500652 0.000000 8 H 2.164459 1.105132 0.000000 9 H 1.084460 2.211801 2.413322 0.000000 10 H 2.139779 1.110882 1.772541 2.808953 0.000000 11 C 2.485633 1.537577 2.181240 3.389052 2.183462 12 H 3.444486 2.176071 2.512383 4.278133 2.501250 13 H 2.773028 2.165922 2.481112 3.500738 3.089030 14 C 2.941295 2.558380 3.511508 4.009782 2.856960 15 H 3.763401 3.465246 4.297018 4.780681 3.908613 16 H 3.664938 3.055798 4.002306 4.739211 2.966082 11 12 13 14 15 11 C 0.000000 12 H 1.105352 0.000000 13 H 1.108565 1.770451 0.000000 14 C 1.536861 2.177448 2.172049 0.000000 15 H 2.168564 2.659090 2.343661 1.110526 0.000000 16 H 2.170841 2.356465 3.032944 1.102202 1.763845 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 1.402282 0.434791 0.178404 2 1 0 1.691751 0.617793 1.236118 3 1 0 2.310736 0.637001 -0.420890 4 6 0 0.323686 1.418298 -0.170428 5 1 0 0.670928 2.400431 -0.480095 6 6 0 -0.975842 1.113599 -0.080648 7 6 0 -1.404011 -0.267169 0.321981 8 1 0 -2.450331 -0.467221 0.027858 9 1 0 -1.764767 1.822243 -0.307524 10 1 0 -1.371359 -0.350070 1.429285 11 6 0 -0.466620 -1.308327 -0.311605 12 1 0 -0.756151 -2.322416 0.019454 13 1 0 -0.604740 -1.290791 -1.411392 14 6 0 1.012158 -1.051840 0.019112 15 1 0 1.642470 -1.497900 -0.779014 16 1 0 1.281547 -1.585178 0.945302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6449458 4.5544249 2.5514671 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 146.3239172984 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\product_q1_llt15_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000266 0.000035 0.005842 Ang= 0.67 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) = -0.236568039651E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9999 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 0.000121872 -0.001505388 -0.000317392 2 1 0.000033439 0.000399741 -0.000012646 3 1 -0.000398535 -0.000033492 -0.000425734 4 6 0.000673847 -0.000541037 0.000251614 5 1 -0.000238596 0.000016799 0.000143221 6 6 0.001034766 0.000952562 -0.000414756 7 6 -0.000190875 0.000771160 0.000689371 8 1 -0.000108110 0.000042036 -0.000196031 9 1 -0.000279712 -0.000082155 0.000185384 10 1 0.000249240 -0.000267572 -0.000424222 11 6 -0.000430539 0.000382852 -0.000412045 12 1 0.000128902 0.000428795 -0.000078713 13 1 -0.000135848 0.000070683 0.000275292 14 6 -0.000830436 0.001302381 -0.002175831 15 1 -0.000493709 -0.001481029 0.000969419 16 1 0.000864292 -0.000456337 0.001943067 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175831 RMS 0.000700427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002061448 RMS 0.000406256 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.70D-04 DEPred=-9.20D-05 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 2.4000D+00 1.0571D+00 Trust test= 1.85D+00 RLast= 3.52D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00629 0.01281 0.01452 0.01948 Eigenvalues --- 0.02858 0.03018 0.03609 0.04543 0.04892 Eigenvalues --- 0.05266 0.05554 0.05964 0.07142 0.08371 Eigenvalues --- 0.09019 0.09189 0.09741 0.11439 0.11859 Eigenvalues --- 0.13796 0.15998 0.16066 0.19575 0.20293 Eigenvalues --- 0.22009 0.27454 0.29255 0.30650 0.32152 Eigenvalues --- 0.32482 0.32776 0.32832 0.32938 0.33039 Eigenvalues --- 0.33118 0.34901 0.35474 0.36348 0.42359 Eigenvalues --- 0.52131 0.86304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.97821590D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14976 2.28150 -2.43126 Iteration 1 RMS(Cart)= 0.09722957 RMS(Int)= 0.05455615 Iteration 2 RMS(Cart)= 0.05035786 RMS(Int)= 0.00394213 Iteration 3 RMS(Cart)= 0.00196730 RMS(Int)= 0.00353668 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00353668 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00353668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10095 0.00009 -0.00412 -0.00655 -0.01067 2.09027 R2 2.09183 0.00016 -0.00070 -0.00431 -0.00500 2.08682 R3 2.83606 -0.00087 0.00782 -0.00630 0.00083 2.83689 R4 2.92000 -0.00049 0.01421 0.00355 0.01431 2.93432 R5 2.05369 0.00013 0.00148 0.00197 0.00345 2.05714 R6 2.52805 -0.00119 0.00663 -0.00437 0.00457 2.53262 R7 2.83582 -0.00062 0.00736 -0.00342 0.00717 2.84299 R8 2.04933 0.00020 -0.00163 -0.00292 -0.00456 2.04477 R9 2.08840 0.00002 -0.00258 -0.00734 -0.00992 2.07848 R10 2.09926 -0.00044 0.00727 0.00810 0.01537 2.11464 R11 2.90560 -0.00060 0.01020 -0.00486 0.00659 2.91219 R12 2.08881 -0.00013 0.00198 -0.00156 0.00043 2.08924 R13 2.09488 -0.00029 0.00398 0.00263 0.00662 2.10150 R14 2.90425 -0.00103 0.00919 -0.01991 -0.01301 2.89124 R15 2.09859 -0.00161 0.01355 0.00504 0.01860 2.11719 R16 2.08286 0.00206 -0.01478 -0.00924 -0.02402 2.05884 A1 1.84556 -0.00004 0.00336 0.00901 0.01020 1.85576 A2 1.87589 0.00003 0.00139 0.00899 0.01572 1.89162 A3 1.89882 -0.00004 -0.00585 -0.00694 -0.00883 1.89000 A4 1.92226 -0.00041 0.00652 -0.00730 0.00346 1.92572 A5 1.90407 0.00029 -0.01026 -0.01111 -0.01654 1.88753 A6 2.00984 0.00015 0.00489 0.00793 -0.00276 2.00708 A7 2.01400 0.00009 -0.00970 -0.01501 -0.02085 1.99314 A8 2.13327 -0.00002 0.01344 0.02194 0.02758 2.16085 A9 2.13571 -0.00006 -0.00334 -0.00711 -0.00660 2.12911 A10 2.09987 0.00011 0.00206 0.00284 0.00100 2.10087 A11 2.14576 -0.00008 -0.00108 -0.00241 -0.00181 2.14395 A12 2.03735 -0.00003 -0.00117 -0.00061 -0.00002 2.03733 A13 1.94474 -0.00011 0.00821 0.00689 0.01675 1.96149 A14 1.90468 0.00027 -0.01467 -0.00900 -0.02446 1.88022 A15 1.91616 -0.00013 0.00365 -0.00570 -0.00409 1.91207 A16 1.85418 -0.00004 0.00005 0.00460 0.00459 1.85877 A17 1.92300 0.00011 0.00501 0.00776 0.01365 1.93665 A18 1.92015 -0.00009 -0.00258 -0.00452 -0.00743 1.91272 A19 1.91572 0.00015 -0.00369 0.00053 0.00026 1.91598 A20 1.89878 0.00005 -0.00219 0.00516 0.00604 1.90482 A21 1.96593 0.00007 -0.00676 -0.02331 -0.03996 1.92597 A22 1.85356 0.00004 -0.00355 0.00166 -0.00373 1.84983 A23 1.91845 -0.00025 0.01172 0.00577 0.02141 1.93986 A24 1.90787 -0.00005 0.00458 0.01174 0.01785 1.92573 A25 2.01051 -0.00023 0.00423 -0.00506 -0.01762 1.99289 A26 1.89360 0.00057 -0.01189 -0.01051 -0.01712 1.87649 A27 1.89358 0.00047 -0.01668 -0.00645 -0.01802 1.87556 A28 1.90122 -0.00061 0.02614 0.01883 0.05045 1.95167 A29 1.91266 -0.00021 0.00658 0.00652 0.01707 1.92973 A30 1.84506 0.00005 -0.00934 -0.00350 -0.01658 1.82848 D1 1.46654 -0.00022 -0.05407 -0.17160 -0.22411 1.24243 D2 -1.65315 -0.00016 -0.07085 -0.16228 -0.23257 -1.88572 D3 -0.53601 0.00003 -0.06210 -0.18343 -0.24694 -0.78295 D4 2.62749 0.00008 -0.07888 -0.17412 -0.25540 2.37209 D5 -2.69775 -0.00014 -0.05736 -0.16864 -0.22560 -2.92335 D6 0.46574 -0.00009 -0.07414 -0.15932 -0.23406 0.23168 D7 1.98605 0.00030 0.09184 0.25586 0.34560 2.33165 D8 -2.16131 -0.00022 0.11977 0.26885 0.38589 -1.77542 D9 -0.16474 0.00038 0.09326 0.25593 0.34927 0.18453 D10 -2.29168 0.00038 0.08703 0.25685 0.34428 -1.94740 D11 -0.15585 -0.00013 0.11495 0.26983 0.38457 0.22872 D12 1.84072 0.00046 0.08844 0.25692 0.34795 2.18867 D13 -0.12037 0.00018 0.09110 0.24406 0.33373 0.21336 D14 2.01545 -0.00033 0.11903 0.25705 0.37402 2.38948 D15 -2.27115 0.00026 0.09252 0.24413 0.33740 -1.93375 D16 -0.04774 0.00007 0.02039 0.01684 0.03876 -0.00899 D17 3.11602 -0.00008 0.03847 0.02709 0.06688 -3.10029 D18 3.11728 0.00012 0.00254 0.02687 0.02979 -3.13612 D19 -0.00214 -0.00003 0.02062 0.03711 0.05790 0.05576 D20 -2.80567 0.00002 -0.00411 0.02096 0.01678 -2.78890 D21 1.43543 -0.00003 -0.00004 0.01682 0.01665 1.45208 D22 -0.67036 0.00000 0.01015 0.03150 0.04286 -0.62750 D23 0.31509 0.00016 -0.02110 0.01131 -0.00969 0.30539 D24 -1.72700 0.00011 -0.01703 0.00717 -0.00982 -1.73682 D25 2.45040 0.00014 -0.00684 0.02185 0.01639 2.46679 D26 3.10006 -0.00005 0.01669 0.05522 0.06958 -3.11355 D27 -1.16182 0.00010 0.00915 0.06041 0.06867 -1.09316 D28 0.95634 0.00012 0.00899 0.06363 0.06939 1.02573 D29 -1.03495 -0.00021 0.03269 0.06524 0.09730 -0.93765 D30 0.98636 -0.00005 0.02515 0.07043 0.09638 1.08274 D31 3.10451 -0.00004 0.02498 0.07365 0.09711 -3.08156 D32 1.00365 -0.00024 0.03420 0.07276 0.10656 1.11021 D33 3.02496 -0.00008 0.02666 0.07795 0.10565 3.13061 D34 -1.14007 -0.00007 0.02649 0.08117 0.10637 -1.03369 D35 -0.56827 -0.00021 -0.05972 -0.20031 -0.25876 -0.82703 D36 -2.70001 -0.00032 -0.06700 -0.19754 -0.26256 -2.96256 D37 1.57235 0.00007 -0.07351 -0.20737 -0.28195 1.29041 D38 -2.71046 -0.00026 -0.05889 -0.18891 -0.24646 -2.95691 D39 1.44099 -0.00038 -0.06616 -0.18614 -0.25025 1.19074 D40 -0.56984 0.00002 -0.07267 -0.19598 -0.26964 -0.83948 D41 1.54471 -0.00014 -0.06375 -0.20096 -0.26532 1.27939 D42 -0.58703 -0.00025 -0.07102 -0.19819 -0.26911 -0.85614 D43 -2.59786 0.00015 -0.07753 -0.20803 -0.28850 -2.88636 Item Value Threshold Converged? Maximum Force 0.002061 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.586735 0.001800 NO RMS Displacement 0.142848 0.001200 NO Predicted change in Energy=-1.154364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088416 1.482706 0.160951 2 1 0 -0.337347 2.000219 1.106322 3 1 0 0.081928 2.273786 -0.590482 4 6 0 -1.259312 0.630639 -0.234827 5 1 0 -2.124564 1.193837 -0.580051 6 6 0 -1.266108 -0.707578 -0.162180 7 6 0 -0.051889 -1.448960 0.327095 8 1 0 -0.049488 -2.502808 0.012228 9 1 0 -2.105376 -1.308580 -0.486609 10 1 0 -0.082011 -1.451545 1.445703 11 6 0 1.221808 -0.726972 -0.153848 12 1 0 2.116372 -1.284724 0.179273 13 1 0 1.249859 -0.738778 -1.265498 14 6 0 1.244744 0.712757 0.363348 15 1 0 2.058206 1.314971 -0.117110 16 1 0 1.475818 0.733371 1.427852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106125 0.000000 3 H 1.104299 1.769117 0.000000 4 C 1.501218 2.127076 2.150663 0.000000 5 H 2.185962 2.586166 2.456625 1.088592 0.000000 6 C 2.507731 3.131111 3.299875 1.340204 2.127661 7 C 2.936597 3.547607 3.836495 2.469485 3.478975 8 H 3.988478 4.642969 4.816263 3.367967 4.280411 9 H 3.504103 4.075722 4.198623 2.130677 2.504234 10 H 3.203195 3.477794 4.248649 2.923305 3.908164 11 C 2.588139 3.384754 3.239526 2.829420 3.881927 12 H 3.538375 4.203690 4.170669 3.903247 4.970450 13 H 2.959852 3.955611 3.300795 3.038671 3.948616 14 C 1.552773 2.170848 2.167660 2.575822 3.531810 15 H 2.171045 2.775792 2.247016 3.389409 4.210054 16 H 2.147876 2.235140 2.896460 3.202498 4.148067 6 7 8 9 10 6 C 0.000000 7 C 1.504448 0.000000 8 H 2.175645 1.099883 0.000000 9 H 1.082048 2.213284 2.429340 0.000000 10 H 2.130929 1.119017 1.777938 2.801477 0.000000 11 C 2.488005 1.541064 2.190290 3.393987 2.187125 12 H 3.448312 2.179491 2.490498 4.274005 2.542550 13 H 2.747430 2.176065 2.536275 3.491266 3.103631 14 C 2.932219 2.521030 3.483989 4.003940 2.759706 15 H 3.891503 3.505585 4.362859 4.935074 3.830995 16 H 3.481766 2.882382 3.847520 4.545291 2.683470 11 12 13 14 15 11 C 0.000000 12 H 1.105578 0.000000 13 H 1.112066 1.770951 0.000000 14 C 1.529979 2.187132 2.181770 0.000000 15 H 2.206907 2.617181 2.487991 1.120366 0.000000 16 H 2.167694 2.458041 3.077729 1.089490 1.750526 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 1.445070 0.363159 0.087788 2 1 0 1.947516 0.577513 1.049616 3 1 0 2.223653 0.435219 -0.692015 4 6 0 0.385701 1.403230 -0.135026 5 1 0 0.774158 2.392454 -0.370762 6 6 0 -0.929001 1.160597 -0.041035 7 6 0 -1.425777 -0.219431 0.293778 8 1 0 -2.474353 -0.370348 -0.001951 9 1 0 -1.680350 1.913065 -0.241274 10 1 0 -1.389698 -0.333975 1.406332 11 6 0 -0.510724 -1.270659 -0.363849 12 1 0 -0.889150 -2.285944 -0.144096 13 1 0 -0.561050 -1.157568 -1.469005 14 6 0 0.929824 -1.101216 0.122924 15 1 0 1.646233 -1.725068 -0.471034 16 1 0 1.032482 -1.459431 1.146707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6611500 4.5480766 2.5496306 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 146.3455982461 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\product_q1_llt15_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999696 0.001153 0.001343 0.024585 Ang= 2.82 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) = -0.254469396049E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9999 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 0.003716261 -0.006797657 -0.001192566 2 1 -0.001032143 0.001813306 0.001146724 3 1 -0.002321258 0.000976160 -0.001898500 4 6 -0.000578770 -0.001578180 0.000521515 5 1 -0.000252942 -0.000644338 -0.000511420 6 6 0.005724838 0.003943654 -0.002243377 7 6 -0.001471844 0.004786566 0.004046360 8 1 -0.000449929 -0.000760444 -0.001345653 9 1 -0.001708147 -0.000592436 0.001619691 10 1 0.001060589 -0.001739393 -0.003527825 11 6 -0.001336581 -0.001563440 -0.001851631 12 1 0.000088701 0.001806543 0.000371653 13 1 -0.000069003 0.000827235 0.002411254 14 6 -0.000989352 0.009779467 -0.006866519 15 1 -0.003437829 -0.007322944 0.000791757 16 1 0.003057409 -0.002934100 0.008528538 ------------------------------------------------------------------- Cartesian Forces: Max 0.009779467 RMS 0.003287868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008925886 RMS 0.001775536 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.79D-04 DEPred=-1.15D-04 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.49D+00 DXNew= 2.4000D+00 4.4675D+00 Trust test= 1.55D+00 RLast= 1.49D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00036 0.00669 0.01264 0.01450 0.01937 Eigenvalues --- 0.02877 0.03050 0.03785 0.04494 0.04931 Eigenvalues --- 0.05259 0.05585 0.06110 0.07005 0.08019 Eigenvalues --- 0.08895 0.09111 0.09639 0.11281 0.11761 Eigenvalues --- 0.12915 0.15981 0.16069 0.19035 0.19645 Eigenvalues --- 0.22096 0.27358 0.29383 0.30968 0.32166 Eigenvalues --- 0.32485 0.32778 0.32849 0.32948 0.33045 Eigenvalues --- 0.33117 0.35080 0.35477 0.36386 0.42322 Eigenvalues --- 0.48752 0.70738 RFO step: Lambda=-4.87376129D-04 EMin= 3.59381219D-04 Quartic linear search produced a step of -0.30817. Iteration 1 RMS(Cart)= 0.01992755 RMS(Int)= 0.00094805 Iteration 2 RMS(Cart)= 0.00029479 RMS(Int)= 0.00091483 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00091483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09027 0.00206 0.00329 -0.00035 0.00294 2.09322 R2 2.08682 0.00163 0.00154 0.00075 0.00230 2.08912 R3 2.83689 -0.00135 -0.00026 -0.00103 -0.00108 2.83581 R4 2.93432 -0.00104 -0.00441 -0.00100 -0.00449 2.92982 R5 2.05714 0.00003 -0.00106 0.00079 -0.00027 2.05687 R6 2.53262 -0.00453 -0.00141 -0.00188 -0.00388 2.52874 R7 2.84299 -0.00291 -0.00221 -0.00028 -0.00334 2.83965 R8 2.04477 0.00117 0.00140 0.00040 0.00180 2.04658 R9 2.07848 0.00111 0.00306 -0.00046 0.00260 2.08108 R10 2.11464 -0.00355 -0.00474 -0.00057 -0.00531 2.10933 R11 2.91219 -0.00260 -0.00203 0.00116 -0.00123 2.91096 R12 2.08924 -0.00073 -0.00013 -0.00021 -0.00034 2.08889 R13 2.10150 -0.00242 -0.00204 -0.00073 -0.00277 2.09873 R14 2.89124 -0.00206 0.00401 -0.00005 0.00455 2.89579 R15 2.11719 -0.00677 -0.00573 -0.00379 -0.00952 2.10766 R16 2.05884 0.00893 0.00740 0.00553 0.01293 2.07177 A1 1.85576 -0.00032 -0.00314 0.00293 0.00032 1.85608 A2 1.89162 -0.00028 -0.00485 0.00258 -0.00364 1.88797 A3 1.89000 0.00022 0.00272 -0.00155 0.00011 1.89010 A4 1.92572 -0.00227 -0.00107 -0.00574 -0.00789 1.91782 A5 1.88753 0.00195 0.00510 0.00231 0.00616 1.89370 A6 2.00708 0.00066 0.00085 -0.00021 0.00472 2.01181 A7 1.99314 0.00111 0.00643 -0.00188 0.00351 1.99666 A8 2.16085 -0.00069 -0.00850 0.00486 -0.00164 2.15921 A9 2.12911 -0.00042 0.00203 -0.00280 -0.00180 2.12731 A10 2.10087 0.00129 -0.00031 0.00640 0.00705 2.10792 A11 2.14395 -0.00064 0.00056 -0.00317 -0.00307 2.14088 A12 2.03733 -0.00063 0.00001 -0.00302 -0.00349 2.03384 A13 1.96149 -0.00061 -0.00516 -0.00245 -0.00802 1.95347 A14 1.88022 0.00130 0.00754 0.00048 0.00823 1.88845 A15 1.91207 -0.00047 0.00126 0.00429 0.00600 1.91807 A16 1.85877 -0.00028 -0.00142 -0.00162 -0.00301 1.85576 A17 1.93665 0.00052 -0.00421 0.00119 -0.00322 1.93343 A18 1.91272 -0.00043 0.00229 -0.00215 0.00018 1.91290 A19 1.91598 0.00056 -0.00008 0.00229 0.00137 1.91735 A20 1.90482 0.00021 -0.00186 -0.00131 -0.00395 1.90086 A21 1.92597 0.00069 0.01231 -0.00138 0.01344 1.93941 A22 1.84983 0.00041 0.00115 0.00121 0.00282 1.85265 A23 1.93986 -0.00102 -0.00660 -0.00034 -0.00796 1.93190 A24 1.92573 -0.00085 -0.00550 -0.00037 -0.00625 1.91947 A25 1.99289 -0.00161 0.00543 -0.00482 0.00499 1.99788 A26 1.87649 0.00278 0.00528 0.00406 0.00784 1.88432 A27 1.87556 0.00263 0.00555 0.00028 0.00445 1.88001 A28 1.95167 -0.00289 -0.01555 0.00003 -0.01692 1.93474 A29 1.92973 -0.00107 -0.00526 -0.00321 -0.00946 1.92027 A30 1.82848 0.00061 0.00511 0.00461 0.01053 1.83901 D1 1.24243 -0.00082 0.06906 -0.05536 0.01329 1.25572 D2 -1.88572 -0.00110 0.07167 -0.06960 0.00189 -1.88383 D3 -0.78295 0.00097 0.07610 -0.05719 0.01928 -0.76367 D4 2.37209 0.00069 0.07871 -0.07144 0.00788 2.37997 D5 -2.92335 -0.00031 0.06952 -0.05557 0.01387 -2.90948 D6 0.23168 -0.00059 0.07213 -0.06981 0.00247 0.23416 D7 2.33165 0.00074 -0.10650 0.07919 -0.02680 2.30485 D8 -1.77542 -0.00200 -0.11892 0.07899 -0.03932 -1.81474 D9 0.18453 0.00124 -0.10764 0.08632 -0.02128 0.16325 D10 -1.94740 0.00149 -0.10610 0.08302 -0.02318 -1.97057 D11 0.22872 -0.00125 -0.11852 0.08282 -0.03569 0.19302 D12 2.18867 0.00199 -0.10723 0.09015 -0.01766 2.17101 D13 0.21336 0.00050 -0.10285 0.07716 -0.02535 0.18801 D14 2.38948 -0.00224 -0.11526 0.07695 -0.03786 2.35161 D15 -1.93375 0.00100 -0.10398 0.08428 -0.01983 -1.95358 D16 -0.00899 0.00019 -0.01194 0.01624 0.00391 -0.00508 D17 -3.10029 -0.00044 -0.02061 0.01121 -0.00972 -3.11001 D18 -3.13612 -0.00013 -0.00918 0.00091 -0.00836 3.13870 D19 0.05576 -0.00076 -0.01784 -0.00412 -0.02199 0.03377 D20 -2.78890 0.00036 -0.00517 0.02291 0.01777 -2.77113 D21 1.45208 0.00024 -0.00513 0.02598 0.02091 1.47299 D22 -0.62750 0.00027 -0.01321 0.02586 0.01237 -0.61513 D23 0.30539 0.00095 0.00299 0.02761 0.03058 0.33597 D24 -1.73682 0.00083 0.00303 0.03069 0.03372 -1.70309 D25 2.46679 0.00086 -0.00505 0.03057 0.02517 2.49197 D26 -3.11355 -0.00014 -0.02144 -0.01361 -0.03445 3.13518 D27 -1.09316 0.00079 -0.02116 -0.01162 -0.03255 -1.12570 D28 1.02573 0.00031 -0.02139 -0.01380 -0.03438 0.99135 D29 -0.93765 -0.00089 -0.02999 -0.01286 -0.04268 -0.98033 D30 1.08274 0.00004 -0.02970 -0.01087 -0.04078 1.04196 D31 -3.08156 -0.00044 -0.02993 -0.01306 -0.04261 -3.12417 D32 1.11021 -0.00118 -0.03284 -0.01546 -0.04818 1.06203 D33 3.13061 -0.00025 -0.03256 -0.01347 -0.04627 3.08433 D34 -1.03369 -0.00073 -0.03278 -0.01565 -0.04811 -1.08180 D35 -0.82703 -0.00046 0.07974 -0.03987 0.03963 -0.78740 D36 -2.96256 -0.00067 0.08091 -0.04166 0.03873 -2.92384 D37 1.29041 0.00103 0.08689 -0.04536 0.04183 1.33224 D38 -2.95691 -0.00095 0.07595 -0.04160 0.03408 -2.92283 D39 1.19074 -0.00116 0.07712 -0.04338 0.03318 1.22392 D40 -0.83948 0.00054 0.08310 -0.04709 0.03629 -0.80319 D41 1.27939 -0.00029 0.08176 -0.04266 0.03932 1.31871 D42 -0.85614 -0.00051 0.08293 -0.04444 0.03842 -0.81773 D43 -2.88636 0.00120 0.08891 -0.04814 0.04152 -2.84484 Item Value Threshold Converged? Maximum Force 0.008926 0.000450 NO RMS Force 0.001776 0.000300 NO Maximum Displacement 0.083116 0.001800 NO RMS Displacement 0.019911 0.001200 NO Predicted change in Energy=-3.585773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089661 1.484640 0.163912 2 1 0 -0.337247 1.995002 1.115328 3 1 0 0.065041 2.282171 -0.585869 4 6 0 -1.261763 0.634322 -0.229876 5 1 0 -2.126815 1.194993 -0.579233 6 6 0 -1.265651 -0.702141 -0.162840 7 6 0 -0.055813 -1.451281 0.319986 8 1 0 -0.057158 -2.498298 -0.021368 9 1 0 -2.111204 -1.300747 -0.478441 10 1 0 -0.088603 -1.484782 1.435209 11 6 0 1.225365 -0.728900 -0.137865 12 1 0 2.114842 -1.276915 0.223257 13 1 0 1.276116 -0.754331 -1.247012 14 6 0 1.246853 0.722217 0.354080 15 1 0 2.049974 1.302989 -0.157442 16 1 0 1.499945 0.753403 1.420342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107682 0.000000 3 H 1.105514 1.771546 0.000000 4 C 1.500644 2.125030 2.145355 0.000000 5 H 2.187729 2.591159 2.446678 1.088447 0.000000 6 C 2.504343 3.125737 3.294817 1.338149 2.124643 7 C 2.940261 3.548047 3.843676 2.471115 3.478565 8 H 3.987378 4.643304 4.815234 3.362716 4.270257 9 H 3.501090 4.068044 4.193433 2.127869 2.497823 10 H 3.230119 3.503291 4.277652 2.939289 3.923453 11 C 2.592320 3.381108 3.257854 2.837719 3.890152 12 H 3.534055 4.184970 4.186104 3.906357 4.974533 13 H 2.978095 3.967673 3.335290 3.066554 3.978158 14 C 1.550394 2.169990 2.171092 2.577186 3.532171 15 H 2.171245 2.792427 2.254397 3.379344 4.199422 16 H 2.154105 2.238275 2.901889 3.219384 4.164936 6 7 8 9 10 6 C 0.000000 7 C 1.502678 0.000000 8 H 2.169481 1.101258 0.000000 9 H 1.083001 2.210153 2.421187 0.000000 10 H 2.133479 1.116208 1.774773 2.790490 0.000000 11 C 2.491285 1.540415 2.188425 3.402307 2.184590 12 H 3.450677 2.179794 2.503838 4.283972 2.523333 13 H 2.763826 2.171464 2.514208 3.516135 3.096826 14 C 2.934055 2.534205 3.494728 4.007745 2.796986 15 H 3.874784 3.499754 4.348368 4.919134 3.857684 16 H 3.503370 2.914069 3.882867 4.567855 2.744664 11 12 13 14 15 11 C 0.000000 12 H 1.105395 0.000000 13 H 1.110599 1.771509 0.000000 14 C 1.532388 2.183357 2.178198 0.000000 15 H 2.192929 2.608648 2.453281 1.115327 0.000000 16 H 2.168093 2.435838 3.072156 1.096331 1.758971 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 1.449290 0.346901 0.090589 2 1 0 1.947191 0.552574 1.058449 3 1 0 2.232882 0.425455 -0.685281 4 6 0 0.403996 1.400512 -0.131217 5 1 0 0.801618 2.384846 -0.371429 6 6 0 -0.911530 1.171665 -0.043672 7 6 0 -1.433348 -0.198390 0.286018 8 1 0 -2.478367 -0.328871 -0.035972 9 1 0 -1.652177 1.938260 -0.235151 10 1 0 -1.430175 -0.314843 1.396130 11 6 0 -0.528009 -1.270953 -0.348686 12 1 0 -0.908706 -2.278547 -0.100248 13 1 0 -0.586097 -1.182714 -1.454249 14 6 0 0.924264 -1.111707 0.113652 15 1 0 1.609530 -1.733840 -0.508696 16 1 0 1.036311 -1.490488 1.136351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6559471 4.5446526 2.5399628 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 146.2890712644 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\product_q1_llt15_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000413 0.000221 0.005979 Ang= 0.69 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) = -0.308411876594E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9999 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 0.002863699 -0.005176383 -0.000794107 2 1 -0.000719228 0.001647743 0.000648215 3 1 -0.001572302 0.000748828 -0.001248257 4 6 0.000166818 -0.000303847 -0.000422684 5 1 -0.000346737 -0.000252059 -0.000072850 6 6 0.004069509 0.001732117 -0.001374833 7 6 -0.000340369 0.003901158 0.003467783 8 1 -0.000109176 -0.000668226 -0.001146469 9 1 -0.001427367 -0.000612031 0.001224394 10 1 0.000619824 -0.001111679 -0.002396864 11 6 -0.001715392 -0.000717586 -0.001922991 12 1 0.000011808 0.001273301 0.000210769 13 1 0.000050133 0.000622402 0.001505730 14 6 -0.001702956 0.005832000 -0.003696026 15 1 -0.002084448 -0.004908341 0.000915412 16 1 0.002236184 -0.002007397 0.005102778 ------------------------------------------------------------------- Cartesian Forces: Max 0.005832000 RMS 0.002201386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005421950 RMS 0.001191338 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.39D-04 DEPred=-3.59D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 4.0363D+00 6.2027D-01 Trust test= 1.50D+00 RLast= 2.07D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.00479 0.01241 0.01451 0.01874 Eigenvalues --- 0.02879 0.03004 0.03770 0.04474 0.04918 Eigenvalues --- 0.05137 0.05588 0.06052 0.07040 0.08118 Eigenvalues --- 0.08962 0.09144 0.09574 0.10917 0.11492 Eigenvalues --- 0.11821 0.15980 0.16031 0.18910 0.19785 Eigenvalues --- 0.21911 0.26980 0.29534 0.30574 0.31761 Eigenvalues --- 0.32377 0.32501 0.32785 0.32905 0.32972 Eigenvalues --- 0.33058 0.33184 0.35472 0.35484 0.39964 Eigenvalues --- 0.42971 0.61446 RFO step: Lambda=-8.79225025D-04 EMin= 4.52589947D-04 Quartic linear search produced a step of 1.24051. Iteration 1 RMS(Cart)= 0.06965114 RMS(Int)= 0.00254663 Iteration 2 RMS(Cart)= 0.00312766 RMS(Int)= 0.00065166 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00065165 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09322 0.00148 0.00365 0.00015 0.00380 2.09701 R2 2.08912 0.00117 0.00285 0.00189 0.00473 2.09385 R3 2.83581 -0.00110 -0.00135 -0.00014 -0.00167 2.83413 R4 2.92982 -0.00117 -0.00558 -0.00498 -0.01096 2.91886 R5 2.05687 0.00017 -0.00034 0.00235 0.00201 2.05888 R6 2.52874 -0.00217 -0.00482 0.00111 -0.00350 2.52524 R7 2.83965 -0.00213 -0.00415 -0.00091 -0.00464 2.83501 R8 2.04658 0.00110 0.00223 0.00257 0.00480 2.05138 R9 2.08108 0.00099 0.00322 0.00085 0.00407 2.08515 R10 2.10933 -0.00238 -0.00658 -0.00054 -0.00712 2.10220 R11 2.91096 -0.00246 -0.00152 -0.00296 -0.00435 2.90661 R12 2.08889 -0.00055 -0.00043 -0.00076 -0.00119 2.08771 R13 2.09873 -0.00152 -0.00344 -0.00044 -0.00388 2.09484 R14 2.89579 -0.00198 0.00565 -0.00267 0.00285 2.89865 R15 2.10766 -0.00448 -0.01181 -0.00386 -0.01567 2.09199 R16 2.07177 0.00542 0.01604 0.00282 0.01886 2.09063 A1 1.85608 -0.00040 0.00039 0.00191 0.00188 1.85796 A2 1.88797 -0.00016 -0.00452 0.00541 0.00174 1.88972 A3 1.89010 0.00032 0.00013 0.00033 0.00116 1.89126 A4 1.91782 -0.00144 -0.00979 -0.00800 -0.01696 1.90087 A5 1.89370 0.00135 0.00764 0.00403 0.01255 1.90625 A6 2.01181 0.00029 0.00586 -0.00318 -0.00010 2.01171 A7 1.99666 0.00072 0.00436 -0.00498 0.00029 1.99695 A8 2.15921 -0.00063 -0.00203 0.00865 0.00460 2.16382 A9 2.12731 -0.00009 -0.00223 -0.00366 -0.00497 2.12235 A10 2.10792 0.00065 0.00874 0.01008 0.01736 2.12528 A11 2.14088 -0.00026 -0.00381 -0.00393 -0.00720 2.13368 A12 2.03384 -0.00038 -0.00433 -0.00588 -0.00966 2.02418 A13 1.95347 -0.00042 -0.00995 -0.00337 -0.01280 1.94067 A14 1.88845 0.00091 0.01020 0.00043 0.01090 1.89935 A15 1.91807 -0.00029 0.00744 0.00618 0.01222 1.93029 A16 1.85576 -0.00013 -0.00374 -0.00081 -0.00469 1.85107 A17 1.93343 0.00019 -0.00399 -0.00172 -0.00513 1.92830 A18 1.91290 -0.00023 0.00022 -0.00090 -0.00071 1.91220 A19 1.91735 0.00025 0.00170 -0.00089 0.00165 1.91900 A20 1.90086 0.00041 -0.00490 0.00554 0.00096 1.90182 A21 1.93941 0.00040 0.01667 -0.00730 0.00767 1.94708 A22 1.85265 0.00024 0.00350 0.00296 0.00610 1.85876 A23 1.93190 -0.00080 -0.00988 -0.00259 -0.01197 1.91994 A24 1.91947 -0.00050 -0.00776 0.00291 -0.00440 1.91507 A25 1.99788 -0.00081 0.00619 -0.01090 -0.00710 1.99077 A26 1.88432 0.00175 0.00972 0.00326 0.01379 1.89811 A27 1.88001 0.00194 0.00552 0.00732 0.01325 1.89326 A28 1.93474 -0.00210 -0.02099 -0.00230 -0.02256 1.91218 A29 1.92027 -0.00085 -0.01173 -0.00217 -0.01321 1.90706 A30 1.83901 0.00030 0.01306 0.00653 0.01873 1.85774 D1 1.25572 -0.00081 0.01649 -0.12804 -0.11123 1.14449 D2 -1.88383 -0.00078 0.00235 -0.12850 -0.12601 -2.00984 D3 -0.76367 0.00053 0.02391 -0.12904 -0.10537 -0.86904 D4 2.37997 0.00056 0.00977 -0.12950 -0.12015 2.25981 D5 -2.90948 -0.00033 0.01721 -0.12568 -0.10849 -3.01797 D6 0.23416 -0.00029 0.00307 -0.12613 -0.12327 0.11089 D7 2.30485 0.00072 -0.03324 0.16864 0.13503 2.43988 D8 -1.81474 -0.00124 -0.04877 0.16053 0.11127 -1.70347 D9 0.16325 0.00091 -0.02640 0.17329 0.14699 0.31024 D10 -1.97057 0.00111 -0.02875 0.17316 0.14450 -1.82608 D11 0.19302 -0.00084 -0.04428 0.16506 0.12074 0.31376 D12 2.17101 0.00131 -0.02191 0.17781 0.15646 2.32747 D13 0.18801 0.00049 -0.03144 0.16353 0.13197 0.31998 D14 2.35161 -0.00147 -0.04697 0.15542 0.10821 2.45982 D15 -1.95358 0.00068 -0.02460 0.16818 0.14393 -1.80965 D16 -0.00508 -0.00008 0.00485 0.00929 0.01419 0.00911 D17 -3.11001 -0.00049 -0.01206 0.00054 -0.01133 -3.12135 D18 3.13870 -0.00005 -0.01037 0.00880 -0.00161 3.13709 D19 0.03377 -0.00046 -0.02728 0.00005 -0.02714 0.00663 D20 -2.77113 0.00042 0.02205 0.06017 0.08248 -2.68864 D21 1.47299 0.00026 0.02594 0.06283 0.08888 1.56188 D22 -0.61513 0.00016 0.01534 0.06005 0.07566 -0.53947 D23 0.33597 0.00081 0.03794 0.06842 0.10650 0.44248 D24 -1.70309 0.00065 0.04183 0.07108 0.11290 -1.59019 D25 2.49197 0.00055 0.03123 0.06831 0.09968 2.59165 D26 3.13518 -0.00004 -0.04274 -0.02129 -0.06420 3.07099 D27 -1.12570 0.00062 -0.04037 -0.01509 -0.05539 -1.18109 D28 0.99135 0.00052 -0.04265 -0.01244 -0.05535 0.93600 D29 -0.98033 -0.00065 -0.05295 -0.02244 -0.07553 -1.05587 D30 1.04196 0.00001 -0.05058 -0.01624 -0.06673 0.97524 D31 -3.12417 -0.00008 -0.05286 -0.01359 -0.06669 3.09233 D32 1.06203 -0.00084 -0.05977 -0.02501 -0.08470 0.97734 D33 3.08433 -0.00018 -0.05740 -0.01881 -0.07589 3.00844 D34 -1.08180 -0.00027 -0.05968 -0.01616 -0.07585 -1.15765 D35 -0.78740 -0.00076 0.04916 -0.10215 -0.05236 -0.83977 D36 -2.92384 -0.00083 0.04804 -0.09660 -0.04806 -2.97190 D37 1.33224 0.00056 0.05189 -0.10192 -0.04998 1.28226 D38 -2.92283 -0.00081 0.04228 -0.09417 -0.05138 -2.97422 D39 1.22392 -0.00088 0.04116 -0.08862 -0.04708 1.17684 D40 -0.80319 0.00051 0.04501 -0.09394 -0.04900 -0.85219 D41 1.31871 -0.00032 0.04877 -0.09802 -0.04910 1.26961 D42 -0.81773 -0.00039 0.04765 -0.09246 -0.04479 -0.86252 D43 -2.84484 0.00101 0.05151 -0.09778 -0.04671 -2.89155 Item Value Threshold Converged? Maximum Force 0.005422 0.000450 NO RMS Force 0.001191 0.000300 NO Maximum Displacement 0.243918 0.001800 NO RMS Displacement 0.069397 0.001200 NO Predicted change in Energy=-8.679845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078000 1.495894 0.118538 2 1 0 -0.314929 2.107162 1.013877 3 1 0 0.080693 2.208514 -0.714945 4 6 0 -1.268532 0.639177 -0.194424 5 1 0 -2.154893 1.194137 -0.500073 6 6 0 -1.266564 -0.695433 -0.127324 7 6 0 -0.046569 -1.463642 0.287566 8 1 0 -0.053807 -2.482653 -0.135617 9 1 0 -2.139958 -1.289332 -0.378063 10 1 0 -0.060170 -1.589326 1.392797 11 6 0 1.231352 -0.716454 -0.130068 12 1 0 2.121370 -1.253854 0.243539 13 1 0 1.304189 -0.717627 -1.236216 14 6 0 1.234641 0.727500 0.387453 15 1 0 2.073605 1.284218 -0.072690 16 1 0 1.421793 0.724061 1.477816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109692 0.000000 3 H 1.108018 1.776404 0.000000 4 C 1.499759 2.127048 2.134051 0.000000 5 H 2.187972 2.551691 2.464341 1.089512 0.000000 6 C 2.505005 3.172143 3.254737 1.336297 2.120978 7 C 2.964525 3.653790 3.808668 2.479386 3.482699 8 H 3.986730 4.738768 4.728717 3.350349 4.250432 9 H 3.500824 4.099317 4.156887 2.124206 2.486509 10 H 3.338058 3.724581 4.345803 2.990925 3.964654 11 C 2.582768 3.416489 3.197114 2.844521 3.905626 12 H 3.523345 4.222014 4.131712 3.907277 4.983176 13 H 2.940319 3.957763 3.214182 3.089521 4.020198 14 C 1.544593 2.167265 2.177218 2.571431 3.534740 15 H 2.170433 2.750083 2.288780 3.405992 4.250996 16 H 2.166273 2.268129 2.968223 3.168824 4.114085 6 7 8 9 10 6 C 0.000000 7 C 1.500222 0.000000 8 H 2.159862 1.103413 0.000000 9 H 1.085542 2.203571 2.415538 0.000000 10 H 2.136633 1.112438 1.770346 2.747992 0.000000 11 C 2.498006 1.538112 2.184290 3.428618 2.179232 12 H 3.453617 2.178511 2.526876 4.306572 2.488464 13 H 2.799804 2.168639 2.484107 3.595194 3.087562 14 C 2.923313 2.540193 3.498397 4.005190 2.838121 15 H 3.883135 3.489364 4.326565 4.946770 3.867545 16 H 3.437835 2.891164 3.881183 4.492673 2.748673 11 12 13 14 15 11 C 0.000000 12 H 1.104768 0.000000 13 H 1.108544 1.773414 0.000000 14 C 1.533898 2.175492 2.174748 0.000000 15 H 2.171491 2.558142 2.439914 1.107036 0.000000 16 H 2.167174 2.434132 3.075429 1.106313 1.772767 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 1.475162 0.256113 0.044667 2 1 0 2.080538 0.445443 0.955211 3 1 0 2.179122 0.279430 -0.810669 4 6 0 0.489671 1.376528 -0.106182 5 1 0 0.939834 2.348580 -0.304944 6 6 0 -0.835106 1.222048 -0.023768 7 6 0 -1.459192 -0.115648 0.244101 8 1 0 -2.483694 -0.166444 -0.162514 9 1 0 -1.524218 2.050352 -0.155828 10 1 0 -1.557438 -0.252175 1.343749 11 6 0 -0.591935 -1.243969 -0.339462 12 1 0 -1.022524 -2.226115 -0.073954 13 1 0 -0.613552 -1.179474 -1.445917 14 6 0 0.856973 -1.154983 0.156109 15 1 0 1.487392 -1.865637 -0.412284 16 1 0 0.901096 -1.474497 1.214359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6691697 4.5386186 2.5288513 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 146.2716679898 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\product_q1_llt15_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999556 0.002074 0.002142 0.029650 Ang= 3.42 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) = -0.425393701721E-02 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9998 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 0.001386443 -0.002503839 -0.000019041 2 1 -0.000244315 0.001446682 -0.000417618 3 1 -0.000361895 0.000339799 -0.000343506 4 6 0.000041239 0.000404556 -0.000964422 5 1 -0.000076709 -0.000078426 0.000390475 6 6 0.001325305 -0.000231361 -0.000259605 7 6 0.000638217 0.002148488 0.002188753 8 1 0.000195736 -0.000588230 -0.000897169 9 1 -0.000703711 -0.000313642 0.000718622 10 1 -0.000226148 -0.000410701 -0.000767972 11 6 -0.001327913 -0.000264114 -0.001669077 12 1 0.000265853 0.000203437 -0.000168209 13 1 0.000180099 0.000291240 0.000493465 14 6 -0.002092162 0.000981657 0.000591377 15 1 0.000295838 -0.000826325 0.000825157 16 1 0.000704124 -0.000599219 0.000298772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002503839 RMS 0.000914572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001109979 RMS 0.000392364 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.17D-03 DEPred=-8.68D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.06D-01 DXNew= 4.0363D+00 1.8182D+00 Trust test= 1.35D+00 RLast= 6.06D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00476 0.01198 0.01414 0.01875 Eigenvalues --- 0.02852 0.03018 0.03788 0.04373 0.04914 Eigenvalues --- 0.05182 0.05758 0.06111 0.07030 0.08137 Eigenvalues --- 0.09098 0.09193 0.09475 0.10321 0.11600 Eigenvalues --- 0.11892 0.15990 0.16040 0.19059 0.19719 Eigenvalues --- 0.21872 0.26901 0.29578 0.30835 0.32169 Eigenvalues --- 0.32336 0.32490 0.32796 0.32884 0.33036 Eigenvalues --- 0.33051 0.33921 0.35416 0.35530 0.40708 Eigenvalues --- 0.42799 0.62302 RFO step: Lambda=-1.50955547D-03 EMin= 2.75202063D-04 Quartic linear search produced a step of 1.58160. Iteration 1 RMS(Cart)= 0.12232915 RMS(Int)= 0.05834554 Iteration 2 RMS(Cart)= 0.05765996 RMS(Int)= 0.00518157 Iteration 3 RMS(Cart)= 0.00238179 RMS(Int)= 0.00473271 Iteration 4 RMS(Cart)= 0.00000210 RMS(Int)= 0.00473271 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00473271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09701 0.00051 0.00601 -0.00397 0.00203 2.09905 R2 2.09385 0.00043 0.00749 -0.00176 0.00573 2.09958 R3 2.83413 -0.00021 -0.00265 0.00023 -0.00451 2.82962 R4 2.91886 -0.00065 -0.01734 0.00210 -0.01928 2.89958 R5 2.05888 -0.00009 0.00318 0.00003 0.00322 2.06210 R6 2.52524 -0.00007 -0.00554 0.00114 -0.00268 2.52255 R7 2.83501 -0.00081 -0.00734 0.00335 0.00005 2.83505 R8 2.05138 0.00057 0.00760 -0.00163 0.00596 2.05734 R9 2.08515 0.00089 0.00644 -0.00173 0.00471 2.08986 R10 2.10220 -0.00071 -0.01127 0.00543 -0.00584 2.09636 R11 2.90661 -0.00111 -0.00688 0.00422 -0.00078 2.90583 R12 2.08771 0.00006 -0.00187 0.00117 -0.00071 2.08700 R13 2.09484 -0.00048 -0.00614 0.00148 -0.00466 2.09019 R14 2.89865 -0.00042 0.00451 -0.00259 0.00069 2.89934 R15 2.09199 -0.00053 -0.02478 0.01029 -0.01449 2.07751 R16 2.09063 0.00042 0.02983 -0.01289 0.01694 2.10757 A1 1.85796 -0.00051 0.00297 -0.00177 -0.00167 1.85628 A2 1.88972 -0.00014 0.00276 0.00937 0.01965 1.90937 A3 1.89126 0.00044 0.00183 0.00242 0.01071 1.90197 A4 1.90087 -0.00018 -0.02682 0.00470 -0.01579 1.88508 A5 1.90625 0.00033 0.01986 -0.00476 0.02046 1.92671 A6 2.01171 0.00002 -0.00016 -0.00937 -0.03139 1.98032 A7 1.99695 0.00022 0.00046 -0.00534 0.00239 1.99934 A8 2.16382 -0.00030 0.00728 0.00634 -0.00142 2.16240 A9 2.12235 0.00008 -0.00786 -0.00103 -0.00157 2.12078 A10 2.12528 0.00005 0.02745 0.00142 0.01993 2.14521 A11 2.13368 0.00002 -0.01139 -0.00125 -0.00854 2.12514 A12 2.02418 -0.00007 -0.01528 -0.00027 -0.01147 2.01272 A13 1.94067 -0.00020 -0.02025 0.00356 -0.01376 1.92691 A14 1.89935 0.00015 0.01723 -0.01180 0.00674 1.90609 A15 1.93029 0.00005 0.01933 0.00352 0.01571 1.94600 A16 1.85107 0.00003 -0.00742 0.00154 -0.00678 1.84429 A17 1.92830 -0.00019 -0.00811 0.00162 -0.00396 1.92434 A18 1.91220 0.00017 -0.00112 0.00118 0.00120 1.91339 A19 1.91900 -0.00003 0.00261 0.00050 0.00787 1.92687 A20 1.90182 0.00050 0.00152 0.00521 0.00826 1.91008 A21 1.94708 -0.00007 0.01213 -0.01675 -0.01520 1.93188 A22 1.85876 -0.00008 0.00965 -0.00408 0.00383 1.86258 A23 1.91994 -0.00018 -0.01893 0.01132 -0.00386 1.91607 A24 1.91507 -0.00014 -0.00696 0.00442 0.00002 1.91510 A25 1.99077 -0.00020 -0.01123 -0.01607 -0.04578 1.94499 A26 1.89811 0.00044 0.02180 -0.00449 0.02356 1.92167 A27 1.89326 0.00081 0.02095 -0.00217 0.02200 1.91526 A28 1.91218 -0.00057 -0.03569 0.02346 -0.00579 1.90639 A29 1.90706 -0.00019 -0.02089 0.01109 -0.00470 1.90236 A30 1.85774 -0.00029 0.02963 -0.01204 0.01385 1.87159 D1 1.14449 -0.00075 -0.17593 -0.10796 -0.28171 0.86278 D2 -2.00984 -0.00054 -0.19930 -0.11035 -0.30773 -2.31757 D3 -0.86904 0.00002 -0.16666 -0.11337 -0.28171 -1.15075 D4 2.25981 0.00023 -0.19004 -0.11576 -0.30773 1.95208 D5 -3.01797 -0.00028 -0.17158 -0.10408 -0.27463 2.99058 D6 0.11089 -0.00007 -0.19496 -0.10646 -0.30066 -0.18977 D7 2.43988 0.00065 0.21357 0.15421 0.36454 2.80442 D8 -1.70347 0.00011 0.17599 0.17014 0.34295 -1.36052 D9 0.31024 0.00043 0.23248 0.15237 0.38537 0.69561 D10 -1.82608 0.00046 0.22853 0.15088 0.37989 -1.44619 D11 0.31376 -0.00008 0.19095 0.16681 0.35829 0.67205 D12 2.32747 0.00024 0.24745 0.14904 0.40072 2.72819 D13 0.31998 0.00049 0.20872 0.14658 0.35252 0.67251 D14 2.45982 -0.00005 0.17114 0.16251 0.33093 2.79075 D15 -1.80965 0.00027 0.22764 0.14474 0.37335 -1.43630 D16 0.00911 -0.00035 0.02245 0.00829 0.03160 0.04072 D17 -3.12135 -0.00036 -0.01793 0.02006 0.00279 -3.11855 D18 3.13709 -0.00012 -0.00255 0.00572 0.00387 3.14096 D19 0.00663 -0.00013 -0.04293 0.01748 -0.02495 -0.01832 D20 -2.68864 0.00048 0.13045 0.03443 0.16554 -2.52310 D21 1.56188 0.00047 0.14057 0.03762 0.17761 1.73949 D22 -0.53947 0.00014 0.11967 0.04149 0.16179 -0.37767 D23 0.44248 0.00049 0.16844 0.02335 0.19265 0.63512 D24 -1.59019 0.00048 0.17857 0.02654 0.20472 -1.38548 D25 2.59165 0.00015 0.15766 0.03041 0.18890 2.78055 D26 3.07099 0.00014 -0.10153 0.00901 -0.09391 2.97708 D27 -1.18109 0.00032 -0.08760 0.00738 -0.07990 -1.26099 D28 0.93600 0.00044 -0.08754 0.00565 -0.08414 0.85186 D29 -1.05587 -0.00021 -0.11947 0.01714 -0.10334 -1.15921 D30 0.97524 -0.00003 -0.10554 0.01550 -0.08933 0.88591 D31 3.09233 0.00009 -0.10547 0.01377 -0.09358 2.99875 D32 0.97734 -0.00018 -0.13396 0.02066 -0.11316 0.86417 D33 3.00844 0.00000 -0.12003 0.01902 -0.09915 2.90929 D34 -1.15765 0.00012 -0.11996 0.01729 -0.10340 -1.26105 D35 -0.83977 -0.00072 -0.08282 -0.10026 -0.17851 -1.01828 D36 -2.97190 -0.00072 -0.07601 -0.10079 -0.17349 3.13780 D37 1.28226 0.00005 -0.07904 -0.10587 -0.18419 1.09807 D38 -2.97422 -0.00051 -0.08127 -0.09739 -0.17562 3.13335 D39 1.17684 -0.00051 -0.07446 -0.09792 -0.17059 1.00624 D40 -0.85219 0.00027 -0.07749 -0.10300 -0.18130 -1.03349 D41 1.26961 -0.00023 -0.07765 -0.10168 -0.17801 1.09160 D42 -0.86252 -0.00023 -0.07085 -0.10220 -0.17299 -1.03551 D43 -2.89155 0.00055 -0.07388 -0.10729 -0.18370 -3.07524 Item Value Threshold Converged? Maximum Force 0.001110 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.568662 0.001800 NO RMS Displacement 0.167719 0.001200 NO Predicted change in Energy=-1.465869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045828 1.499610 0.006777 2 1 0 -0.240890 2.334517 0.712954 3 1 0 0.145047 1.965600 -0.983601 4 6 0 -1.273344 0.650115 -0.110218 5 1 0 -2.192948 1.205864 -0.300541 6 6 0 -1.265923 -0.682781 -0.037877 7 6 0 -0.020547 -1.478134 0.221333 8 1 0 -0.045686 -2.428745 -0.343235 9 1 0 -2.177365 -1.267798 -0.148736 10 1 0 0.012258 -1.766339 1.292088 11 6 0 1.243286 -0.679085 -0.137499 12 1 0 2.146372 -1.208694 0.214119 13 1 0 1.328844 -0.599955 -1.237421 14 6 0 1.190816 0.724379 0.480158 15 1 0 2.105588 1.272210 0.212413 16 1 0 1.174542 0.631578 1.591451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110767 0.000000 3 H 1.111049 1.778580 0.000000 4 C 1.497373 2.140276 2.122530 0.000000 5 H 2.188802 2.472156 2.551468 1.091215 0.000000 6 C 2.500691 3.273916 3.146292 1.334878 2.120223 7 C 2.985571 3.850526 3.652204 2.491761 3.492209 8 H 3.943918 4.882858 4.444854 3.322773 4.221722 9 H 3.496596 4.179607 4.067612 2.120643 2.478365 10 H 3.510245 4.149276 4.373072 3.075464 4.029067 11 C 2.535615 3.465234 2.986031 2.846216 3.922667 12 H 3.490508 4.301418 3.939033 3.905742 4.992460 13 H 2.801058 3.857350 2.836877 3.099136 4.067154 14 C 1.534393 2.167146 2.185601 2.534984 3.505877 15 H 2.173151 2.623928 2.398949 3.450837 4.329542 16 H 2.180360 2.382269 3.077395 2.981302 3.905050 6 7 8 9 10 6 C 0.000000 7 C 1.500246 0.000000 8 H 2.151886 1.105907 0.000000 9 H 1.088697 2.198421 2.435094 0.000000 10 H 2.139310 1.109348 1.765338 2.668139 0.000000 11 C 2.511189 1.537698 2.182908 3.470960 2.177445 12 H 3.461769 2.183618 2.569881 4.339339 2.455082 13 H 2.859823 2.172561 2.456294 3.731588 3.080952 14 C 2.878199 2.526946 3.485557 3.963448 2.872613 15 H 3.905345 3.476338 4.316688 4.992570 3.844542 16 H 3.215294 2.785021 3.820673 4.227429 2.681515 11 12 13 14 15 11 C 0.000000 12 H 1.104393 0.000000 13 H 1.106079 1.773664 0.000000 14 C 1.534264 2.172702 2.173244 0.000000 15 H 2.161841 2.481240 2.492058 1.099369 0.000000 16 H 2.170675 2.495615 3.089174 1.115280 1.782975 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 1.489695 0.111939 -0.070762 2 1 0 2.325792 0.251101 0.647137 3 1 0 1.951851 0.034741 -1.078175 4 6 0 0.613551 1.326129 -0.055236 5 1 0 1.148230 2.272400 -0.152397 6 6 0 -0.718283 1.282162 0.023405 7 6 0 -1.485079 -0.000413 0.156680 8 1 0 -2.440399 0.062220 -0.396919 9 1 0 -1.323287 2.187189 0.010817 10 1 0 -1.764137 -0.150073 1.219875 11 6 0 -0.662325 -1.202604 -0.335585 12 1 0 -1.169957 -2.148562 -0.076435 13 1 0 -0.590014 -1.172193 -1.438879 14 6 0 0.744507 -1.183665 0.276321 15 1 0 1.309442 -2.053657 -0.087790 16 1 0 0.660082 -1.284447 1.383825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7172761 4.5481713 2.5484336 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 146.4988546003 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\product_q1_llt15_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999073 0.007073 0.004401 0.042234 Ang= 4.93 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) = -0.583733493880E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9997 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 -0.000423227 0.002630522 0.001452881 2 1 0.000113762 0.000356600 -0.001195945 3 1 0.001063573 0.000107192 0.000610800 4 6 -0.002932699 0.001575776 -0.001977255 5 1 0.000475131 -0.000464964 0.000789217 6 6 -0.000700295 -0.002786035 0.001353280 7 6 0.001011096 0.000300840 -0.000376489 8 1 0.000341299 -0.000203474 -0.000780624 9 1 0.000285097 -0.000015549 0.000244100 10 1 -0.000691869 0.000035853 0.000574428 11 6 -0.000434985 -0.001355663 0.000297189 12 1 -0.000068947 -0.000785691 -0.000415922 13 1 0.000306081 -0.000118274 -0.000398544 14 6 -0.000798358 -0.003108543 0.002825106 15 1 0.002211235 0.002503246 0.000924625 16 1 0.000243105 0.001328165 -0.003926847 ------------------------------------------------------------------- Cartesian Forces: Max 0.003926847 RMS 0.001385363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004026872 RMS 0.000846142 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -1.58D-03 DEPred=-1.47D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.52D+00 DXNew= 4.0363D+00 4.5459D+00 Trust test= 1.08D+00 RLast= 1.52D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00469 0.01168 0.01387 0.01867 Eigenvalues --- 0.02860 0.03061 0.03969 0.04248 0.04918 Eigenvalues --- 0.05158 0.05631 0.05826 0.06820 0.07998 Eigenvalues --- 0.09065 0.09236 0.09330 0.10106 0.11410 Eigenvalues --- 0.11843 0.15991 0.16030 0.18555 0.19108 Eigenvalues --- 0.21735 0.26974 0.29530 0.31040 0.32196 Eigenvalues --- 0.32425 0.32663 0.32794 0.32893 0.33031 Eigenvalues --- 0.33059 0.34281 0.35413 0.35671 0.41353 Eigenvalues --- 0.43171 0.64156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.12884078D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28702 -0.28702 Iteration 1 RMS(Cart)= 0.08635843 RMS(Int)= 0.00448221 Iteration 2 RMS(Cart)= 0.00494010 RMS(Int)= 0.00209450 Iteration 3 RMS(Cart)= 0.00000806 RMS(Int)= 0.00209449 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00209449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09905 -0.00051 0.00058 -0.00223 -0.00165 2.09740 R2 2.09958 -0.00032 0.00164 -0.00081 0.00084 2.10041 R3 2.82962 0.00291 -0.00129 0.00669 0.00454 2.83417 R4 2.89958 0.00183 -0.00553 0.00444 -0.00296 2.89662 R5 2.06210 -0.00077 0.00092 -0.00210 -0.00118 2.06092 R6 2.52255 0.00283 -0.00077 0.00297 0.00305 2.52561 R7 2.83505 0.00030 0.00001 0.00045 0.00227 2.83732 R8 2.05734 -0.00026 0.00171 -0.00093 0.00078 2.05812 R9 2.08986 0.00057 0.00135 0.00059 0.00194 2.09180 R10 2.09636 0.00052 -0.00168 0.00074 -0.00093 2.09543 R11 2.90583 -0.00015 -0.00022 -0.00153 -0.00105 2.90478 R12 2.08700 0.00019 -0.00020 -0.00067 -0.00087 2.08613 R13 2.09019 0.00041 -0.00134 -0.00005 -0.00139 2.08879 R14 2.89934 0.00212 0.00020 0.00227 0.00196 2.90130 R15 2.07751 0.00286 -0.00416 0.00489 0.00073 2.07824 R16 2.10757 -0.00403 0.00486 -0.00814 -0.00328 2.10430 A1 1.85628 -0.00043 -0.00048 -0.00449 -0.00625 1.85003 A2 1.90937 0.00012 0.00564 0.01035 0.01936 1.92873 A3 1.90197 0.00059 0.00307 0.00831 0.01479 1.91676 A4 1.88508 0.00101 -0.00453 0.00376 0.00180 1.88688 A5 1.92671 -0.00077 0.00587 -0.00612 0.00143 1.92814 A6 1.98032 -0.00051 -0.00901 -0.01137 -0.02980 1.95052 A7 1.99934 0.00042 0.00069 0.00411 0.00794 2.00728 A8 2.16240 -0.00053 -0.00041 -0.00391 -0.01077 2.15162 A9 2.12078 0.00012 -0.00045 0.00037 0.00311 2.12389 A10 2.14521 0.00006 0.00572 0.00425 0.00615 2.15136 A11 2.12514 0.00017 -0.00245 -0.00069 -0.00129 2.12385 A12 2.01272 -0.00023 -0.00329 -0.00357 -0.00503 2.00769 A13 1.92691 -0.00008 -0.00395 -0.00191 -0.00453 1.92238 A14 1.90609 -0.00073 0.00194 -0.00600 -0.00345 1.90264 A15 1.94600 0.00083 0.00451 0.00854 0.00984 1.95585 A16 1.84429 0.00032 -0.00195 0.00213 -0.00025 1.84405 A17 1.92434 -0.00058 -0.00114 -0.00384 -0.00391 1.92043 A18 1.91339 0.00020 0.00034 0.00065 0.00171 1.91510 A19 1.92687 -0.00048 0.00226 -0.00203 0.00237 1.92924 A20 1.91008 0.00017 0.00237 0.00082 0.00371 1.91379 A21 1.93188 -0.00005 -0.00436 -0.00257 -0.01145 1.92043 A22 1.86258 -0.00021 0.00110 -0.00353 -0.00317 1.85942 A23 1.91607 0.00059 -0.00111 0.00779 0.00835 1.92442 A24 1.91510 -0.00002 0.00001 -0.00050 0.00056 1.91565 A25 1.94499 0.00041 -0.01314 -0.00873 -0.03020 1.91480 A26 1.92167 -0.00047 0.00676 0.00433 0.01427 1.93594 A27 1.91526 -0.00058 0.00631 -0.00392 0.00378 1.91904 A28 1.90639 0.00087 -0.00166 0.01248 0.01379 1.92018 A29 1.90236 0.00028 -0.00135 0.00462 0.00548 1.90783 A30 1.87159 -0.00054 0.00398 -0.00870 -0.00623 1.86537 D1 0.86278 -0.00053 -0.08085 -0.08047 -0.16019 0.70259 D2 -2.31757 -0.00023 -0.08832 -0.06383 -0.15087 -2.46844 D3 -1.15075 -0.00063 -0.08085 -0.08265 -0.16410 -1.31485 D4 1.95208 -0.00033 -0.08832 -0.06601 -0.15477 1.79731 D5 2.99058 -0.00004 -0.07882 -0.07000 -0.14783 2.84275 D6 -0.18977 0.00026 -0.08629 -0.05336 -0.13851 -0.32828 D7 2.80442 0.00005 0.10463 0.07685 0.18017 2.98460 D8 -1.36052 0.00111 0.09843 0.08976 0.18690 -1.17362 D9 0.69561 -0.00018 0.11061 0.07937 0.19024 0.88585 D10 -1.44619 -0.00056 0.10903 0.07281 0.18216 -1.26403 D11 0.67205 0.00050 0.10284 0.08572 0.18889 0.86094 D12 2.72819 -0.00079 0.11501 0.07533 0.19223 2.92041 D13 0.67251 -0.00018 0.10118 0.06522 0.16511 0.83762 D14 2.79075 0.00088 0.09498 0.07813 0.17184 2.96259 D15 -1.43630 -0.00041 0.10716 0.06774 0.17518 -1.26113 D16 0.04072 -0.00044 0.00907 -0.00547 0.00436 0.04508 D17 -3.11855 -0.00016 0.00080 -0.00614 -0.00502 -3.12357 D18 3.14096 -0.00012 0.00111 0.01235 0.01436 -3.12786 D19 -0.01832 0.00016 -0.00716 0.01169 0.00499 -0.01333 D20 -2.52310 0.00044 0.04751 0.04720 0.09481 -2.42829 D21 1.73949 0.00052 0.05098 0.04919 0.09963 1.83912 D22 -0.37767 0.00021 0.04644 0.04688 0.09343 -0.28425 D23 0.63512 0.00017 0.05529 0.04780 0.10359 0.73871 D24 -1.38548 0.00025 0.05876 0.04979 0.10842 -1.27706 D25 2.78055 -0.00005 0.05422 0.04749 0.10221 2.88276 D26 2.97708 0.00022 -0.02695 -0.02343 -0.05101 2.92607 D27 -1.26099 -0.00022 -0.02293 -0.02844 -0.05125 -1.31223 D28 0.85186 -0.00016 -0.02415 -0.03017 -0.05544 0.79642 D29 -1.15921 0.00029 -0.02966 -0.02266 -0.05276 -1.21197 D30 0.88591 -0.00015 -0.02564 -0.02766 -0.05299 0.83292 D31 2.99875 -0.00010 -0.02686 -0.02939 -0.05719 2.94157 D32 0.86417 0.00046 -0.03248 -0.02191 -0.05431 0.80986 D33 2.90929 0.00002 -0.02846 -0.02691 -0.05455 2.85475 D34 -1.26105 0.00007 -0.02968 -0.02864 -0.05874 -1.31979 D35 -1.01828 0.00004 -0.05124 -0.02556 -0.07465 -1.09292 D36 3.13780 -0.00024 -0.04979 -0.03377 -0.08192 3.05588 D37 1.09807 -0.00024 -0.05287 -0.03298 -0.08544 1.01262 D38 3.13335 0.00028 -0.05041 -0.02653 -0.07559 3.05776 D39 1.00624 0.00001 -0.04896 -0.03474 -0.08286 0.92338 D40 -1.03349 0.00001 -0.05204 -0.03395 -0.08639 -1.11988 D41 1.09160 0.00020 -0.05109 -0.02652 -0.07699 1.01461 D42 -1.03551 -0.00007 -0.04965 -0.03473 -0.08426 -1.11977 D43 -3.07524 -0.00007 -0.05272 -0.03394 -0.08779 3.12015 Item Value Threshold Converged? Maximum Force 0.004027 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.333560 0.001800 NO RMS Displacement 0.086859 0.001200 NO Predicted change in Energy=-2.647843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030187 1.494859 -0.049785 2 1 0 -0.194425 2.422884 0.536442 3 1 0 0.182461 1.823290 -1.090135 4 6 0 -1.275237 0.658936 -0.070089 5 1 0 -2.204387 1.218412 -0.184347 6 6 0 -1.264227 -0.675149 0.009358 7 6 0 -0.008431 -1.479408 0.183944 8 1 0 -0.044514 -2.385289 -0.451178 9 1 0 -2.183706 -1.257882 -0.024437 10 1 0 0.042137 -1.848106 1.228483 11 6 0 1.251474 -0.660024 -0.138626 12 1 0 2.156836 -1.190818 0.203782 13 1 0 1.349617 -0.544608 -1.233536 14 6 0 1.163433 0.722509 0.523189 15 1 0 2.100977 1.275493 0.366073 16 1 0 1.042403 0.597243 1.623028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109895 0.000000 3 H 1.111491 1.774065 0.000000 4 C 1.499777 2.155817 2.126287 0.000000 5 H 2.195831 2.451578 2.623618 1.090590 0.000000 6 C 2.497056 3.319654 3.089334 1.336494 2.122968 7 C 2.983516 3.922593 3.545071 2.498369 3.498012 8 H 3.900881 4.910845 4.262853 3.305634 4.209859 9 H 3.495121 4.221358 4.028409 2.121695 2.481538 10 H 3.579751 4.333156 4.344517 3.115610 4.055427 11 C 2.508798 3.471407 2.866183 2.851074 3.933648 12 H 3.472784 4.324111 3.828475 3.908417 4.997529 13 H 2.732133 3.784561 2.643815 3.113196 4.103655 14 C 1.532825 2.176058 2.185598 2.510604 3.476886 15 H 2.182412 2.571849 2.470086 3.459654 4.340781 16 H 2.180474 2.458329 3.099023 2.870872 3.767506 6 7 8 9 10 6 C 0.000000 7 C 1.501445 0.000000 8 H 2.150435 1.106933 0.000000 9 H 1.089110 2.196432 2.455462 0.000000 10 H 2.137447 1.108854 1.765597 2.621555 0.000000 11 C 2.520095 1.537141 2.180324 3.488687 2.177848 12 H 3.465168 2.184504 2.588759 4.347054 2.440080 13 H 2.897242 2.174258 2.437990 3.801981 3.077361 14 C 2.847983 2.517299 3.473750 3.927491 2.891852 15 H 3.906002 3.474515 4.321152 4.992895 3.839198 16 H 3.089249 2.736366 3.791994 4.069817 2.671317 11 12 13 14 15 11 C 0.000000 12 H 1.103932 0.000000 13 H 1.105342 1.770614 0.000000 14 C 1.535301 2.179379 2.174014 0.000000 15 H 2.173155 2.472276 2.536939 1.099757 0.000000 16 H 2.174363 2.540351 3.091628 1.113546 1.777790 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 1.485072 0.039086 -0.130025 2 1 0 2.417168 0.131616 0.465376 3 1 0 1.807475 -0.086655 -1.186272 4 6 0 0.674791 1.297675 -0.036596 5 1 0 1.253001 2.221782 -0.069558 6 6 0 -0.659116 1.306663 0.046036 7 6 0 -1.488654 0.056861 0.110828 8 1 0 -2.394583 0.167722 -0.515513 9 1 0 -1.222948 2.237114 0.096192 10 1 0 -1.856699 -0.079071 1.147950 11 6 0 -0.695741 -1.185643 -0.325378 12 1 0 -1.244436 -2.106966 -0.063151 13 1 0 -0.584046 -1.188182 -1.425060 14 6 0 0.689324 -1.184934 0.337000 15 1 0 1.222749 -2.115766 0.095183 16 1 0 0.568258 -1.159844 1.443661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7365543 4.5554676 2.5683192 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 146.6398403708 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\product_q1_llt15_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999772 0.005574 0.001337 0.020566 Ang= 2.45 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) = -0.591629014647E-02 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9997 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 -0.001480637 0.003107909 0.001179776 2 1 -0.000181605 -0.000957233 -0.000656987 3 1 0.000919706 0.000286249 0.000657640 4 6 -0.002642089 0.001157172 -0.001124697 5 1 0.000814337 -0.000584204 0.000260524 6 6 -0.000684285 -0.001287639 0.001310636 7 6 0.000073628 -0.000497286 -0.001228617 8 1 0.000109135 -0.000092956 -0.000565901 9 1 0.000382631 0.000108487 -0.000062116 10 1 -0.000477038 -0.000031963 0.000781508 11 6 0.000352605 -0.001130166 0.001542956 12 1 -0.000120793 -0.000603992 -0.000050098 13 1 0.000428452 -0.000178886 -0.000688899 14 6 0.000655766 -0.002666677 0.001396663 15 1 0.001282896 0.001971338 0.000221490 16 1 0.000567292 0.001399847 -0.002973878 ------------------------------------------------------------------- Cartesian Forces: Max 0.003107909 RMS 0.001160482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003156402 RMS 0.000693931 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -7.90D-05 DEPred=-2.65D-04 R= 2.98D-01 Trust test= 2.98D-01 RLast= 7.67D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00148 0.00507 0.01180 0.01372 0.01832 Eigenvalues --- 0.02879 0.03048 0.03963 0.04243 0.04927 Eigenvalues --- 0.05165 0.05511 0.05824 0.06703 0.07886 Eigenvalues --- 0.08881 0.09054 0.09392 0.09774 0.10923 Eigenvalues --- 0.11839 0.15970 0.16028 0.18076 0.18747 Eigenvalues --- 0.21666 0.26980 0.28986 0.30827 0.31475 Eigenvalues --- 0.32278 0.32443 0.32777 0.32858 0.33026 Eigenvalues --- 0.33040 0.33258 0.35377 0.35430 0.39674 Eigenvalues --- 0.42335 0.60342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-9.89457849D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80966 -0.41641 0.60675 Iteration 1 RMS(Cart)= 0.10319473 RMS(Int)= 0.01916807 Iteration 2 RMS(Cart)= 0.01803044 RMS(Int)= 0.00300133 Iteration 3 RMS(Cart)= 0.00027656 RMS(Int)= 0.00298936 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00298936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09740 -0.00112 -0.00092 -0.00074 -0.00166 2.09574 R2 2.10041 -0.00036 -0.00363 0.00064 -0.00299 2.09743 R3 2.83417 0.00186 0.00187 0.00055 0.00357 2.83774 R4 2.89662 0.00210 0.01226 -0.00066 0.01398 2.91060 R5 2.06092 -0.00102 -0.00173 -0.00181 -0.00353 2.05738 R6 2.52561 0.00168 0.00105 0.00027 0.00027 2.52588 R7 2.83732 0.00068 -0.00046 -0.00093 -0.00371 2.83361 R8 2.05812 -0.00038 -0.00377 0.00104 -0.00273 2.05539 R9 2.09180 0.00040 -0.00323 0.00304 -0.00019 2.09161 R10 2.09543 0.00073 0.00372 -0.00121 0.00251 2.09794 R11 2.90478 0.00074 0.00068 -0.00117 -0.00136 2.90341 R12 2.08613 0.00018 0.00060 0.00028 0.00088 2.08701 R13 2.08879 0.00070 0.00309 -0.00013 0.00296 2.09175 R14 2.90130 0.00167 -0.00079 0.00149 0.00124 2.90254 R15 2.07824 0.00205 0.00865 -0.00015 0.00850 2.08674 R16 2.10430 -0.00316 -0.00966 -0.00199 -0.01165 2.09265 A1 1.85003 -0.00009 0.00221 -0.00550 -0.00144 1.84859 A2 1.92873 -0.00011 -0.01561 -0.00101 -0.02122 1.90751 A3 1.91676 0.00046 -0.00931 0.00540 -0.00845 1.90831 A4 1.88688 0.00067 0.00924 0.00012 0.00527 1.89214 A5 1.92814 -0.00079 -0.01269 -0.00067 -0.01616 1.91198 A6 1.95052 -0.00015 0.02472 0.00122 0.03945 1.98997 A7 2.00728 0.00026 -0.00296 0.00184 -0.00585 2.00143 A8 2.15162 -0.00035 0.00291 -0.00185 0.01023 2.16185 A9 2.12389 0.00009 0.00036 0.00039 -0.00399 2.11991 A10 2.15136 0.00034 -0.01326 0.00315 -0.00427 2.14708 A11 2.12385 -0.00006 0.00542 -0.00111 0.00150 2.12536 A12 2.00769 -0.00028 0.00792 -0.00211 0.00301 2.01070 A13 1.92238 0.00005 0.00921 -0.00422 0.00303 1.92541 A14 1.90264 -0.00067 -0.00343 0.00077 -0.00361 1.89902 A15 1.95585 0.00050 -0.01141 0.00348 -0.00306 1.95278 A16 1.84405 0.00024 0.00416 0.00094 0.00574 1.84979 A17 1.92043 -0.00036 0.00315 -0.00515 -0.00378 1.91665 A18 1.91510 0.00022 -0.00105 0.00412 0.00219 1.91729 A19 1.92924 -0.00011 -0.00523 -0.00086 -0.00911 1.92013 A20 1.91379 -0.00016 -0.00572 0.00219 -0.00442 1.90937 A21 1.92043 -0.00006 0.01140 0.00426 0.02224 1.94268 A22 1.85942 -0.00014 -0.00172 -0.00168 -0.00234 1.85708 A23 1.92442 0.00048 0.00075 -0.00205 -0.00369 1.92073 A24 1.91565 -0.00002 -0.00012 -0.00206 -0.00379 1.91187 A25 1.91480 0.00049 0.03352 0.00285 0.04817 1.96297 A26 1.93594 -0.00042 -0.01701 0.00072 -0.02071 1.91523 A27 1.91904 -0.00077 -0.01407 0.00377 -0.01244 1.90660 A28 1.92018 0.00084 0.00089 -0.00314 -0.00619 1.91399 A29 1.90783 0.00009 0.00181 -0.00101 -0.00279 1.90504 A30 1.86537 -0.00024 -0.00722 -0.00336 -0.00844 1.85693 D1 0.70259 -0.00010 0.20142 -0.01810 0.18171 0.88430 D2 -2.46844 0.00003 0.21543 -0.00357 0.21030 -2.25814 D3 -1.31485 -0.00032 0.20216 -0.01104 0.19187 -1.12298 D4 1.79731 -0.00019 0.21618 0.00349 0.22046 2.01777 D5 2.84275 0.00031 0.19477 -0.01104 0.18286 3.02561 D6 -0.32828 0.00044 0.20879 0.00349 0.21145 -0.11683 D7 2.98460 -0.00052 -0.25548 0.00149 -0.25240 2.73219 D8 -1.17362 0.00058 -0.24366 -0.00007 -0.24179 -1.41541 D9 0.88585 -0.00046 -0.27003 -0.00142 -0.27174 0.61411 D10 -1.26403 -0.00082 -0.26517 -0.00239 -0.26833 -1.53236 D11 0.86094 0.00028 -0.25335 -0.00395 -0.25772 0.60323 D12 2.92041 -0.00076 -0.27972 -0.00530 -0.28767 2.63275 D13 0.83762 -0.00061 -0.24532 -0.00189 -0.24630 0.59132 D14 2.96259 0.00050 -0.23350 -0.00345 -0.23568 2.72691 D15 -1.26113 -0.00054 -0.25987 -0.00480 -0.26563 -1.52676 D16 0.04508 -0.00013 -0.02001 -0.01443 -0.03547 0.00961 D17 -3.12357 0.00002 -0.00074 -0.01788 -0.01927 3.14035 D18 -3.12786 0.00001 -0.00508 0.00107 -0.00502 -3.13288 D19 -0.01333 0.00016 0.01419 -0.00238 0.01118 -0.00215 D20 -2.42829 0.00016 -0.11849 0.02926 -0.08963 -2.51792 D21 1.83912 0.00022 -0.12673 0.03004 -0.09615 1.74297 D22 -0.28425 0.00008 -0.11595 0.02204 -0.09444 -0.37869 D23 0.73871 0.00001 -0.13661 0.03249 -0.10484 0.63387 D24 -1.27706 0.00008 -0.14485 0.03327 -0.11136 -1.38842 D25 2.88276 -0.00006 -0.13407 0.02527 -0.10966 2.77310 D26 2.92607 0.00001 0.06669 -0.02025 0.04737 2.97344 D27 -1.31223 -0.00032 0.05823 -0.02149 0.03659 -1.27565 D28 0.79642 -0.00048 0.06161 -0.01995 0.04323 0.83965 D29 -1.21197 0.00017 0.07275 -0.02694 0.04643 -1.16554 D30 0.83292 -0.00017 0.06429 -0.02819 0.03565 0.86856 D31 2.94157 -0.00032 0.06766 -0.02664 0.04229 2.98386 D32 0.80986 0.00037 0.07900 -0.02638 0.05247 0.86233 D33 2.85475 0.00004 0.07054 -0.02763 0.04169 2.89643 D34 -1.31979 -0.00012 0.07392 -0.02608 0.04833 -1.27146 D35 -1.09292 0.00072 0.12252 0.01087 0.13066 -0.96227 D36 3.05588 0.00038 0.12086 0.01015 0.12875 -3.09855 D37 1.01262 0.00014 0.12802 0.01664 0.14408 1.15670 D38 3.05776 0.00059 0.12095 0.01048 0.12972 -3.09571 D39 0.92338 0.00024 0.11928 0.00976 0.12781 1.05119 D40 -1.11988 0.00000 0.12645 0.01625 0.14314 -0.97674 D41 1.01461 0.00048 0.12266 0.01497 0.13696 1.15157 D42 -1.11977 0.00013 0.12100 0.01425 0.13506 -0.98472 D43 3.12015 -0.00011 0.12817 0.02074 0.15039 -3.01264 Item Value Threshold Converged? Maximum Force 0.003156 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.431682 0.001800 NO RMS Displacement 0.115591 0.001200 NO Predicted change in Energy=-1.965902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055726 1.504868 0.026930 2 1 0 -0.263086 2.306336 0.764878 3 1 0 0.138207 2.020865 -0.936417 4 6 0 -1.278709 0.648053 -0.131751 5 1 0 -2.197727 1.199001 -0.324556 6 6 0 -1.269382 -0.685983 -0.048956 7 6 0 -0.026724 -1.478924 0.225798 8 1 0 -0.046460 -2.431687 -0.337171 9 1 0 -2.176824 -1.273593 -0.168454 10 1 0 -0.010977 -1.758805 1.300007 11 6 0 1.244677 -0.691734 -0.126993 12 1 0 2.136228 -1.227665 0.243965 13 1 0 1.348984 -0.635859 -1.227556 14 6 0 1.202430 0.727909 0.457812 15 1 0 2.106564 1.283001 0.151554 16 1 0 1.232750 0.666559 1.563076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109015 0.000000 3 H 1.109910 1.771139 0.000000 4 C 1.501665 2.141339 2.130669 0.000000 5 H 2.192091 2.481107 2.550768 1.088720 0.000000 6 C 2.505704 3.260204 3.177408 1.336636 2.119186 7 C 2.990553 3.830752 3.691404 2.493860 3.491049 8 H 3.953369 4.869322 4.496489 3.323468 4.220191 9 H 3.501011 4.165260 4.099096 2.121481 2.477605 10 H 3.503468 4.107954 4.394286 3.074092 4.021156 11 C 2.557304 3.472348 3.039348 2.857014 3.932436 12 H 3.509773 4.303163 3.992284 3.914240 4.999509 13 H 2.851256 3.901932 2.934096 3.123138 4.094054 14 C 1.540221 2.175651 2.179032 2.551472 3.520667 15 H 2.177213 2.653040 2.366972 3.455937 4.331358 16 H 2.173173 2.358710 3.046249 3.029886 3.951560 6 7 8 9 10 6 C 0.000000 7 C 1.499481 0.000000 8 H 2.150834 1.106834 0.000000 9 H 1.087666 2.195569 2.430658 0.000000 10 H 2.134064 1.110183 1.770418 2.661335 0.000000 11 C 2.515276 1.536421 2.176843 3.470871 2.179824 12 H 3.460838 2.177573 2.559593 4.332969 2.451086 13 H 2.871838 2.171536 2.442345 3.736272 3.082057 14 C 2.892362 2.536683 3.489236 3.977131 2.892298 15 H 3.913326 3.490653 4.321258 4.998599 3.880142 16 H 3.269355 2.824479 3.853108 4.288074 2.738330 11 12 13 14 15 11 C 0.000000 12 H 1.104398 0.000000 13 H 1.106907 1.770695 0.000000 14 C 1.535958 2.177608 2.172972 0.000000 15 H 2.172560 2.512541 2.481511 1.104256 0.000000 16 H 2.168279 2.478792 3.081790 1.107380 1.770860 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 1.495495 0.124220 -0.049227 2 1 0 2.298513 0.272540 0.701159 3 1 0 2.007009 0.047049 -1.031213 4 6 0 0.607110 1.334713 -0.071032 5 1 0 1.133216 2.282867 -0.168647 6 6 0 -0.725441 1.282362 0.019327 7 6 0 -1.484641 -0.002417 0.165613 8 1 0 -2.442885 0.052521 -0.385596 9 1 0 -1.336509 2.181962 0.001073 10 1 0 -1.753867 -0.139379 1.233913 11 6 0 -0.669494 -1.208493 -0.325818 12 1 0 -1.179584 -2.147884 -0.048245 13 1 0 -0.621462 -1.193823 -1.431585 14 6 0 0.754132 -1.192140 0.250540 15 1 0 1.328583 -2.044058 -0.153963 16 1 0 0.704015 -1.341271 1.346688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6910648 4.5306880 2.5271592 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 146.2954581315 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\product_q1_llt15_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999727 -0.006194 -0.002342 -0.022392 Ang= -2.68 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) = -0.576645360644E-02 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 0.9997 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 0.000501914 -0.001490967 -0.001409491 2 1 0.000215675 0.000054550 -0.000165060 3 1 0.000076571 -0.000010687 -0.000263608 4 6 0.000944794 0.000142139 0.001630997 5 1 0.000040913 0.000257383 -0.000230508 6 6 0.000029039 0.000317299 -0.000109382 7 6 0.000517820 0.000364067 0.000190775 8 1 0.000073528 -0.000258333 -0.000187345 9 1 -0.000242250 -0.000107382 0.000003164 10 1 -0.000118112 -0.000079719 0.000160611 11 6 -0.000592872 0.001281795 -0.000697584 12 1 0.000317519 -0.000008401 0.000007689 13 1 -0.000078499 0.000094641 -0.000179308 14 6 -0.001953873 -0.001108573 0.001078978 15 1 0.000326374 0.000505119 0.000235603 16 1 -0.000058542 0.000047070 -0.000065532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001953873 RMS 0.000618283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001462063 RMS 0.000312099 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= 1.50D-04 DEPred=-1.97D-04 R=-7.62D-01 Trust test=-7.62D-01 RLast= 1.05D+00 DXMaxT set to 1.50D+00 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00148 0.00426 0.01167 0.01419 0.01874 Eigenvalues --- 0.02865 0.03095 0.03920 0.04197 0.04905 Eigenvalues --- 0.05145 0.05409 0.05784 0.06911 0.08101 Eigenvalues --- 0.08801 0.09257 0.09366 0.09892 0.11173 Eigenvalues --- 0.11902 0.16002 0.16068 0.18662 0.19430 Eigenvalues --- 0.21762 0.27168 0.29406 0.30671 0.31380 Eigenvalues --- 0.32318 0.32453 0.32785 0.32853 0.33004 Eigenvalues --- 0.33070 0.33307 0.35335 0.35450 0.39508 Eigenvalues --- 0.43291 0.61777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-3.91101284D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.01770 0.65352 0.00000 0.32878 Iteration 1 RMS(Cart)= 0.02986265 RMS(Int)= 0.00200730 Iteration 2 RMS(Cart)= 0.00060203 RMS(Int)= 0.00195049 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00195049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09574 -0.00011 0.00151 -0.00233 -0.00082 2.09491 R2 2.09743 0.00024 0.00078 -0.00013 0.00065 2.09808 R3 2.83774 -0.00121 -0.00352 0.00142 -0.00128 2.83646 R4 2.91060 -0.00146 -0.00642 0.00204 -0.00266 2.90794 R5 2.05738 0.00014 0.00280 -0.00280 0.00000 2.05738 R6 2.52588 -0.00037 -0.00039 0.00099 -0.00018 2.52570 R7 2.83361 -0.00008 0.00289 -0.00026 0.00093 2.83454 R8 2.05539 0.00026 0.00047 0.00008 0.00055 2.05594 R9 2.09161 0.00032 -0.00200 0.00265 0.00065 2.09226 R10 2.09794 0.00017 -0.00024 0.00035 0.00011 2.09805 R11 2.90341 -0.00023 0.00194 -0.00070 0.00055 2.90396 R12 2.08701 0.00026 -0.00035 0.00039 0.00004 2.08705 R13 2.09175 0.00018 -0.00091 0.00088 -0.00004 2.09172 R14 2.90254 -0.00094 -0.00209 0.00068 -0.00090 2.90164 R15 2.08674 0.00046 -0.00383 0.00365 -0.00018 2.08656 R16 2.09265 -0.00007 0.00695 -0.00664 0.00031 2.09295 A1 1.84859 0.00003 0.00402 -0.00509 0.00015 1.84875 A2 1.90751 -0.00019 0.00802 -0.00117 0.00380 1.91130 A3 1.90831 -0.00027 -0.00008 0.00497 0.00189 1.91020 A4 1.89214 0.00017 -0.00057 0.00359 0.00041 1.89256 A5 1.91198 0.00001 0.00868 -0.00456 0.00230 1.91428 A6 1.98997 0.00024 -0.01863 0.00169 -0.00800 1.98197 A7 2.00143 -0.00032 0.00235 0.00127 0.00074 2.00216 A8 2.16185 0.00016 -0.00604 -0.00168 -0.00172 2.16013 A9 2.11991 0.00016 0.00341 0.00043 0.00094 2.12085 A10 2.14708 -0.00038 -0.00438 0.00321 0.00227 2.14936 A11 2.12536 0.00016 0.00175 -0.00098 -0.00089 2.12447 A12 2.01070 0.00023 0.00247 -0.00222 -0.00140 2.00930 A13 1.92541 0.00007 0.00304 -0.00305 -0.00119 1.92422 A14 1.89902 0.00003 0.00247 -0.00301 -0.00100 1.89802 A15 1.95278 -0.00020 -0.00539 0.00558 0.00292 1.95571 A16 1.84979 -0.00003 -0.00333 0.00234 -0.00063 1.84916 A17 1.91665 0.00007 0.00630 -0.00554 -0.00020 1.91645 A18 1.91729 0.00007 -0.00311 0.00354 -0.00012 1.91718 A19 1.92013 -0.00007 0.00558 -0.00246 0.00121 1.92134 A20 1.90937 0.00018 0.00040 0.00125 0.00104 1.91041 A21 1.94268 -0.00002 -0.01309 0.00538 -0.00343 1.93925 A22 1.85708 0.00000 0.00208 -0.00292 -0.00013 1.85695 A23 1.92073 -0.00009 0.00215 0.00049 0.00103 1.92177 A24 1.91187 0.00000 0.00353 -0.00212 0.00045 1.91231 A25 1.96297 -0.00020 -0.02234 0.00486 -0.00948 1.95349 A26 1.91523 -0.00025 0.00791 -0.00259 0.00243 1.91766 A27 1.90660 0.00020 0.00374 0.00000 0.00230 1.90890 A28 1.91399 0.00005 0.00345 0.00223 0.00293 1.91692 A29 1.90504 0.00033 0.00249 0.00209 0.00236 1.90740 A30 1.85693 -0.00012 0.00578 -0.00725 -0.00002 1.85691 D1 0.88430 0.00012 -0.03320 -0.01258 -0.04683 0.83747 D2 -2.25814 -0.00015 -0.05580 0.00103 -0.05582 -2.31397 D3 -1.12298 0.00010 -0.04190 -0.00789 -0.04926 -1.17224 D4 2.01777 -0.00017 -0.06450 0.00572 -0.05825 1.95952 D5 3.02561 -0.00019 -0.04072 -0.00581 -0.04713 2.97847 D6 -0.11683 -0.00047 -0.06332 0.00780 -0.05613 -0.17296 D7 2.73219 0.00044 0.06885 -0.00568 0.06427 2.79646 D8 -1.41541 0.00018 0.06331 -0.00134 0.06325 -1.35216 D9 0.61411 0.00001 0.07768 -0.01154 0.06593 0.68005 D10 -1.53236 0.00032 0.07879 -0.01154 0.06682 -1.46554 D11 0.60323 0.00007 0.07325 -0.00720 0.06580 0.66903 D12 2.63275 -0.00010 0.08763 -0.01740 0.06848 2.70123 D13 0.59132 0.00071 0.07175 -0.00910 0.06353 0.65485 D14 2.72691 0.00046 0.06621 -0.00476 0.06251 2.78942 D15 -1.52676 0.00029 0.08059 -0.01496 0.06519 -1.46157 D16 0.00961 0.00004 0.02302 -0.01465 0.00771 0.01731 D17 3.14035 0.00018 0.01966 -0.01258 0.00673 -3.13611 D18 -3.13288 -0.00025 -0.00106 -0.00015 -0.00188 -3.13477 D19 -0.00215 -0.00011 -0.00442 0.00192 -0.00285 -0.00500 D20 -2.51792 0.00019 0.00244 0.02684 0.02916 -2.48876 D21 1.74297 0.00017 0.00330 0.02746 0.03116 1.77413 D22 -0.37869 0.00019 0.00886 0.02144 0.03009 -0.34860 D23 0.63387 0.00006 0.00559 0.02489 0.03007 0.66394 D24 -1.38842 0.00004 0.00644 0.02550 0.03207 -1.35635 D25 2.77310 0.00006 0.01201 0.01949 0.03101 2.80410 D26 2.97344 -0.00006 0.00111 -0.02016 -0.01840 2.95504 D27 -1.27565 0.00002 0.00718 -0.02438 -0.01726 -1.29290 D28 0.83965 0.00012 0.00343 -0.02272 -0.01823 0.82143 D29 -1.16554 -0.00006 0.00571 -0.02416 -0.01805 -1.18358 D30 0.86856 0.00001 0.01178 -0.02838 -0.01690 0.85166 D31 2.98386 0.00012 0.00802 -0.02672 -0.01787 2.96599 D32 0.86233 -0.00001 0.00352 -0.02248 -0.01899 0.84334 D33 2.89643 0.00006 0.00958 -0.02670 -0.01785 2.87858 D34 -1.27146 0.00017 0.00583 -0.02504 -0.01882 -1.29027 D35 -0.96227 -0.00057 -0.04511 0.01769 -0.02915 -0.99142 D36 -3.09855 -0.00014 -0.04250 0.01607 -0.02786 -3.12641 D37 1.15670 -0.00021 -0.05288 0.02234 -0.03085 1.12586 D38 -3.09571 -0.00040 -0.04483 0.01683 -0.02908 -3.12479 D39 1.05119 0.00002 -0.04222 0.01522 -0.02778 1.02341 D40 -0.97674 -0.00005 -0.05260 0.02149 -0.03077 -1.00751 D41 1.15157 -0.00035 -0.05070 0.02133 -0.02978 1.12179 D42 -0.98472 0.00007 -0.04809 0.01971 -0.02848 -1.01320 D43 -3.01264 0.00000 -0.05847 0.02598 -0.03147 -3.04411 Item Value Threshold Converged? Maximum Force 0.001462 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.109634 0.001800 NO RMS Displacement 0.029959 0.001200 NO Predicted change in Energy=-2.025653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050217 1.503363 0.006778 2 1 0 -0.247285 2.340019 0.706863 3 1 0 0.150155 1.972186 -0.979488 4 6 0 -1.279550 0.650646 -0.113976 5 1 0 -2.201649 1.203160 -0.286519 6 6 0 -1.269331 -0.683331 -0.031839 7 6 0 -0.022562 -1.480488 0.213169 8 1 0 -0.046203 -2.418943 -0.373844 9 1 0 -2.180695 -1.269479 -0.129279 10 1 0 0.000410 -1.788243 1.279657 11 6 0 1.247248 -0.684970 -0.127733 12 1 0 2.140441 -1.220550 0.239831 13 1 0 1.354915 -0.615697 -1.227192 14 6 0 1.193529 0.726805 0.473691 15 1 0 2.107494 1.284209 0.203247 16 1 0 1.187522 0.653655 1.578801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108579 0.000000 3 H 1.110254 1.771169 0.000000 4 C 1.500989 2.143205 2.130642 0.000000 5 H 2.191987 2.469574 2.569550 1.088719 0.000000 6 C 2.503870 3.275806 3.156699 1.336543 2.119653 7 C 2.991108 3.858822 3.656941 2.495751 3.492861 8 H 3.940732 4.884268 4.437045 3.318290 4.215828 9 H 3.499443 4.179196 4.082169 2.121126 2.477722 10 H 3.529512 4.175164 4.389418 3.086858 4.031187 11 C 2.547609 3.475736 2.998262 2.858106 3.935116 12 H 3.503284 4.312425 3.954939 3.914447 5.000516 13 H 2.826215 3.878643 2.865299 3.127824 4.103932 14 C 1.538816 2.175494 2.179755 2.543083 3.511704 15 H 2.177692 2.629325 2.388169 3.460361 4.337644 16 H 2.173765 2.379658 3.059329 2.991980 3.907410 6 7 8 9 10 6 C 0.000000 7 C 1.499974 0.000000 8 H 2.150664 1.107177 0.000000 9 H 1.087955 2.195298 2.436624 0.000000 10 H 2.133798 1.110242 1.770317 2.647911 0.000000 11 C 2.518406 1.536711 2.177210 3.477419 2.180038 12 H 3.462507 2.178729 2.567908 4.337148 2.446068 13 H 2.884461 2.172544 2.437833 3.759439 3.081208 14 C 2.882659 2.533553 3.485825 3.966624 2.898030 15 H 3.915282 3.490098 4.322589 5.002045 3.877941 16 H 3.227664 2.807813 3.843924 4.238025 2.731591 11 12 13 14 15 11 C 0.000000 12 H 1.104420 0.000000 13 H 1.106888 1.770609 0.000000 14 C 1.535482 2.177963 2.172869 0.000000 15 H 2.174221 2.505243 2.494428 1.104161 0.000000 16 H 2.169733 2.492697 3.084294 1.107544 1.770903 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 1.494612 0.100932 -0.070897 2 1 0 2.333941 0.236194 0.640566 3 1 0 1.958620 0.007444 -1.075198 4 6 0 0.626845 1.325616 -0.061082 5 1 0 1.167369 2.267174 -0.142391 6 6 0 -0.706299 1.290746 0.027568 7 6 0 -1.487155 0.015863 0.149458 8 1 0 -2.430020 0.087430 -0.426498 9 1 0 -1.303665 2.200031 0.026691 10 1 0 -1.786942 -0.118987 1.209920 11 6 0 -0.679433 -1.202941 -0.323387 12 1 0 -1.201957 -2.135327 -0.045234 13 1 0 -0.616827 -1.197627 -1.428490 14 6 0 0.735914 -1.193209 0.271931 15 1 0 1.301924 -2.068103 -0.093261 16 1 0 0.670652 -1.300271 1.372354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6992944 4.5346369 2.5332754 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 146.3512564693 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\product_q1_llt15_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.001644 0.000553 0.006567 Ang= 0.78 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) = -0.599676080267E-02 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9997 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 0.000395841 -0.000784587 -0.000882887 2 1 0.000186263 0.000129208 -0.000080087 3 1 0.000109642 -0.000052938 -0.000136751 4 6 0.000444411 0.000198067 0.000824606 5 1 -0.000029631 0.000166356 -0.000058126 6 6 0.000030264 -0.000083024 -0.000086044 7 6 0.000383453 0.000231692 0.000102091 8 1 0.000054681 -0.000125174 -0.000154814 9 1 -0.000160936 -0.000095282 0.000081584 10 1 -0.000085119 -0.000055834 0.000130979 11 6 -0.000456029 0.000831395 -0.000440509 12 1 0.000201710 -0.000075986 0.000011457 13 1 -0.000052396 0.000048009 -0.000144282 14 6 -0.001266898 -0.000878316 0.000822272 15 1 0.000307213 0.000472232 0.000179865 16 1 -0.000062468 0.000074184 -0.000169353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266898 RMS 0.000396231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000856152 RMS 0.000189773 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 DE= -2.30D-04 DEPred=-2.03D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 2.5227D+00 8.0169D-01 Trust test= 1.14D+00 RLast= 2.67D-01 DXMaxT set to 1.50D+00 ITU= 1 -1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.00397 0.01177 0.01438 0.01874 Eigenvalues --- 0.02861 0.03113 0.03829 0.04205 0.04902 Eigenvalues --- 0.05121 0.05386 0.05780 0.06858 0.08063 Eigenvalues --- 0.08531 0.09225 0.09387 0.09761 0.11082 Eigenvalues --- 0.11903 0.16003 0.16074 0.18475 0.19297 Eigenvalues --- 0.21733 0.27156 0.29032 0.30143 0.31362 Eigenvalues --- 0.32300 0.32441 0.32786 0.32852 0.33012 Eigenvalues --- 0.33071 0.33412 0.35301 0.35450 0.39129 Eigenvalues --- 0.43239 0.61559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.23912155D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.59413 -1.49933 0.24031 -0.32455 -0.01056 Iteration 1 RMS(Cart)= 0.06943377 RMS(Int)= 0.00258509 Iteration 2 RMS(Cart)= 0.00318278 RMS(Int)= 0.00066779 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00066779 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09491 0.00001 -0.00200 0.00032 -0.00168 2.09323 R2 2.09808 0.00012 0.00110 -0.00006 0.00104 2.09912 R3 2.83646 -0.00047 -0.00022 0.00020 -0.00025 2.83620 R4 2.90794 -0.00086 -0.00411 -0.00006 -0.00470 2.90324 R5 2.05738 0.00012 -0.00070 0.00024 -0.00046 2.05692 R6 2.52570 0.00004 0.00074 0.00021 0.00117 2.52687 R7 2.83454 -0.00008 0.00189 -0.00011 0.00226 2.83680 R8 2.05594 0.00018 0.00094 0.00022 0.00115 2.05709 R9 2.09226 0.00019 0.00172 -0.00013 0.00159 2.09385 R10 2.09805 0.00014 0.00004 0.00034 0.00038 2.09844 R11 2.90396 -0.00021 0.00038 0.00019 0.00073 2.90469 R12 2.08705 0.00020 -0.00015 0.00034 0.00019 2.08725 R13 2.09172 0.00014 -0.00029 0.00043 0.00014 2.09185 R14 2.90164 -0.00050 -0.00065 -0.00065 -0.00136 2.90028 R15 2.08656 0.00045 0.00061 0.00040 0.00101 2.08757 R16 2.09295 -0.00017 -0.00153 0.00024 -0.00129 2.09166 A1 1.84875 0.00001 -0.00200 0.00133 -0.00108 1.84767 A2 1.91130 -0.00006 0.01074 -0.00027 0.01142 1.92272 A3 1.91020 -0.00020 0.00728 -0.00185 0.00653 1.91673 A4 1.89256 0.00017 0.00159 0.00083 0.00327 1.89582 A5 1.91428 -0.00002 0.00283 0.00030 0.00371 1.91799 A6 1.98197 0.00009 -0.01933 -0.00021 -0.02249 1.95948 A7 2.00216 -0.00015 0.00331 0.00004 0.00433 2.00650 A8 2.16013 0.00005 -0.00540 -0.00013 -0.00768 2.15245 A9 2.12085 0.00011 0.00215 0.00010 0.00325 2.12410 A10 2.14936 -0.00026 0.00549 0.00026 0.00437 2.15372 A11 2.12447 0.00014 -0.00179 0.00010 -0.00100 2.12348 A12 2.00930 0.00013 -0.00375 -0.00040 -0.00346 2.00584 A13 1.92422 0.00002 -0.00327 -0.00052 -0.00334 1.92087 A14 1.89802 0.00001 -0.00302 -0.00005 -0.00275 1.89527 A15 1.95571 -0.00007 0.00783 0.00089 0.00745 1.96316 A16 1.84916 0.00000 -0.00062 0.00023 -0.00056 1.84859 A17 1.91645 0.00003 -0.00202 0.00014 -0.00143 1.91502 A18 1.91718 0.00002 0.00061 -0.00073 0.00015 1.91733 A19 1.92134 -0.00011 0.00194 -0.00115 0.00152 1.92286 A20 1.91041 0.00011 0.00257 -0.00028 0.00242 1.91283 A21 1.93925 0.00003 -0.00736 0.00130 -0.00749 1.93176 A22 1.85695 0.00001 -0.00146 0.00039 -0.00129 1.85566 A23 1.92177 -0.00004 0.00406 -0.00058 0.00395 1.92572 A24 1.91231 0.00000 0.00054 0.00027 0.00120 1.91351 A25 1.95349 -0.00012 -0.02115 0.00000 -0.02362 1.92987 A26 1.91766 -0.00020 0.00694 -0.00198 0.00604 1.92370 A27 1.90890 0.00011 0.00399 0.00036 0.00484 1.91374 A28 1.91692 0.00008 0.00864 -0.00014 0.00923 1.92615 A29 1.90740 0.00023 0.00529 0.00077 0.00676 1.91417 A30 1.85691 -0.00009 -0.00277 0.00107 -0.00213 1.85478 D1 0.83747 0.00006 -0.11408 -0.00297 -0.11664 0.72082 D2 -2.31397 -0.00008 -0.12286 -0.00198 -0.12439 -2.43836 D3 -1.17224 -0.00001 -0.11830 -0.00486 -0.12336 -1.29560 D4 1.95952 -0.00015 -0.12708 -0.00388 -0.13111 1.82841 D5 2.97847 -0.00018 -0.11024 -0.00570 -0.11557 2.86291 D6 -0.17296 -0.00031 -0.11902 -0.00472 -0.12331 -0.29627 D7 2.79646 0.00030 0.14275 0.00107 0.14347 2.93993 D8 -1.35216 0.00018 0.14416 -0.00051 0.14335 -1.20881 D9 0.68005 0.00001 0.14717 -0.00014 0.14709 0.82714 D10 -1.46554 0.00019 0.14613 0.00179 0.14804 -1.31751 D11 0.66903 0.00007 0.14754 0.00021 0.14791 0.81694 D12 2.70123 -0.00009 0.15055 0.00058 0.15165 2.85288 D13 0.65485 0.00046 0.13697 0.00294 0.13963 0.79447 D14 2.78942 0.00034 0.13838 0.00136 0.13950 2.92892 D15 -1.46157 0.00017 0.14139 0.00173 0.14325 -1.31832 D16 0.01731 0.00000 0.01072 0.00135 0.01235 0.02966 D17 -3.13611 0.00008 0.00725 -0.00235 0.00507 -3.13104 D18 -3.13477 -0.00014 0.00138 0.00240 0.00410 -3.13067 D19 -0.00500 -0.00006 -0.00208 -0.00130 -0.00319 -0.00819 D20 -2.48876 0.00015 0.07151 0.00331 0.07492 -2.41384 D21 1.77413 0.00013 0.07582 0.00335 0.07901 1.85314 D22 -0.34860 0.00014 0.07204 0.00373 0.07587 -0.27273 D23 0.66394 0.00007 0.07475 0.00678 0.08174 0.74569 D24 -1.35635 0.00006 0.07906 0.00682 0.08583 -1.27052 D25 2.80410 0.00007 0.07528 0.00720 0.08269 2.88680 D26 2.95504 -0.00001 -0.04293 -0.00538 -0.04845 2.90659 D27 -1.29290 0.00000 -0.04206 -0.00574 -0.04771 -1.34062 D28 0.82143 0.00009 -0.04442 -0.00474 -0.04944 0.77198 D29 -1.18358 -0.00002 -0.04314 -0.00534 -0.04862 -1.23220 D30 0.85166 -0.00001 -0.04227 -0.00570 -0.04788 0.80378 D31 2.96599 0.00008 -0.04463 -0.00470 -0.04961 2.91638 D32 0.84334 0.00001 -0.04470 -0.00540 -0.05004 0.79330 D33 2.87858 0.00002 -0.04383 -0.00576 -0.04930 2.82928 D34 -1.29027 0.00011 -0.04619 -0.00477 -0.05103 -1.34130 D35 -0.99142 -0.00039 -0.06099 0.00158 -0.05867 -1.05009 D36 -3.12641 -0.00011 -0.06149 0.00421 -0.05668 3.10009 D37 1.12586 -0.00018 -0.06609 0.00255 -0.06340 1.06246 D38 -3.12479 -0.00025 -0.06125 0.00255 -0.05823 3.10017 D39 1.02341 0.00004 -0.06174 0.00518 -0.05625 0.96716 D40 -1.00751 -0.00003 -0.06635 0.00352 -0.06297 -1.07047 D41 1.12179 -0.00024 -0.06217 0.00225 -0.05968 1.06211 D42 -1.01320 0.00005 -0.06267 0.00488 -0.05770 -1.07090 D43 -3.04411 -0.00002 -0.06727 0.00322 -0.06442 -3.10853 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.264039 0.001800 NO RMS Displacement 0.069800 0.001200 NO Predicted change in Energy=-2.542693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037785 1.497821 -0.040388 2 1 0 -0.209198 2.408041 0.567139 3 1 0 0.177878 1.855850 -1.069558 4 6 0 -1.281020 0.657778 -0.075858 5 1 0 -2.208775 1.214986 -0.192358 6 6 0 -1.268519 -0.676764 0.006847 7 6 0 -0.013773 -1.482166 0.181347 8 1 0 -0.047046 -2.382153 -0.464112 9 1 0 -2.186654 -1.260323 -0.031424 10 1 0 0.023519 -1.857639 1.225721 11 6 0 1.253955 -0.669410 -0.126810 12 1 0 2.148076 -1.205263 0.238403 13 1 0 1.375498 -0.572361 -1.222788 14 6 0 1.171442 0.725266 0.508457 15 1 0 2.102434 1.289211 0.319842 16 1 0 1.084190 0.629469 1.607706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107688 0.000000 3 H 1.110804 1.770175 0.000000 4 C 1.500854 2.150737 2.133355 0.000000 5 H 2.194604 2.449188 2.622270 1.088477 0.000000 6 C 2.499151 3.309398 3.108834 1.337161 2.121906 7 C 2.988321 3.914171 3.569852 2.500286 3.497474 8 H 3.903053 4.902625 4.286937 3.303728 4.205513 9 H 3.496437 4.210167 4.047130 2.121616 2.480634 10 H 3.586907 4.322489 4.368310 3.118213 4.054024 11 C 2.524471 3.477512 2.902354 2.861840 3.942810 12 H 3.487460 4.326752 3.868185 3.915148 5.002531 13 H 2.771478 3.820720 2.711823 3.144166 4.135627 14 C 1.536328 2.177463 2.180716 2.522013 3.486666 15 H 2.180327 2.580035 2.440375 3.464542 4.342164 16 H 2.174644 2.432889 3.081097 2.903344 3.798247 6 7 8 9 10 6 C 0.000000 7 C 1.501169 0.000000 8 H 2.149919 1.108017 0.000000 9 H 1.088566 2.194515 2.454312 0.000000 10 H 2.132951 1.110444 1.770771 2.611908 0.000000 11 C 2.526023 1.537097 2.177123 3.492287 2.180642 12 H 3.464975 2.180258 2.587887 4.343469 2.431899 13 H 2.917829 2.174722 2.423750 3.818581 3.078146 14 C 2.858446 2.526756 3.476588 3.938381 2.916092 15 H 3.914888 3.489706 4.325941 5.001978 3.878810 16 H 3.131171 2.774712 3.826486 4.117825 2.730685 11 12 13 14 15 11 C 0.000000 12 H 1.104523 0.000000 13 H 1.106959 1.769893 0.000000 14 C 1.534763 2.180295 2.173174 0.000000 15 H 2.180737 2.496220 2.524598 1.104697 0.000000 16 H 2.173581 2.524498 3.088844 1.106860 1.769371 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 1.488943 0.047674 -0.121252 2 1 0 2.403877 0.147447 0.495119 3 1 0 1.840032 -0.081267 -1.167195 4 6 0 0.671813 1.304054 -0.041428 5 1 0 1.245660 2.228299 -0.076817 6 6 0 -0.662494 1.308299 0.045784 7 6 0 -1.490343 0.057716 0.110747 8 1 0 -2.391388 0.164987 -0.525108 9 1 0 -1.229172 2.236559 0.092541 10 1 0 -1.863482 -0.066286 1.149245 11 6 0 -0.701918 -1.191748 -0.313391 12 1 0 -1.253091 -2.105189 -0.027374 13 1 0 -0.610222 -1.216258 -1.416273 14 6 0 0.695832 -1.191742 0.320479 15 1 0 1.242021 -2.112106 0.046685 16 1 0 0.604766 -1.201695 1.423541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7162756 4.5439658 2.5498990 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 146.4810209746 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\product_q1_llt15_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.004407 0.000975 0.014817 Ang= 1.77 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) = -0.617204599567E-02 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 0.9997 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 -0.000291189 0.000430270 0.000053834 2 1 -0.000034315 -0.000060713 0.000112162 3 1 0.000007338 -0.000055150 0.000114684 4 6 -0.000201613 -0.000108952 -0.000222592 5 1 0.000012104 -0.000060810 -0.000011493 6 6 -0.000031439 0.000062996 0.000126578 7 6 -0.000170346 -0.000168285 -0.000244220 8 1 -0.000026156 0.000090883 0.000017253 9 1 0.000051891 0.000023288 -0.000005108 10 1 0.000030746 0.000007697 0.000004793 11 6 0.000128218 -0.000083010 0.000325754 12 1 -0.000007927 -0.000064792 0.000070549 13 1 0.000011344 -0.000035343 -0.000014350 14 6 0.000627851 0.000005419 -0.000272763 15 1 -0.000048998 0.000003372 -0.000123887 16 1 -0.000057507 0.000013131 0.000068805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627851 RMS 0.000158042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407200 RMS 0.000074910 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 14 15 DE= -1.75D-04 DEPred=-2.54D-04 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 6.11D-01 DXNew= 2.5227D+00 1.8335D+00 Trust test= 6.89D-01 RLast= 6.11D-01 DXMaxT set to 1.83D+00 ITU= 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00117 0.00344 0.01193 0.01430 0.01872 Eigenvalues --- 0.02878 0.03127 0.03821 0.04258 0.04906 Eigenvalues --- 0.05124 0.05482 0.05805 0.06745 0.07911 Eigenvalues --- 0.08246 0.09144 0.09448 0.09472 0.10952 Eigenvalues --- 0.11909 0.15993 0.16077 0.18242 0.19018 Eigenvalues --- 0.21676 0.27114 0.28484 0.30241 0.31380 Eigenvalues --- 0.32320 0.32451 0.32812 0.32861 0.33029 Eigenvalues --- 0.33107 0.33435 0.35306 0.35454 0.38753 Eigenvalues --- 0.43320 0.61145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.40353717D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02406 -0.20178 0.23564 -0.12394 0.06601 Iteration 1 RMS(Cart)= 0.01523434 RMS(Int)= 0.00023234 Iteration 2 RMS(Cart)= 0.00015592 RMS(Int)= 0.00019786 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09323 0.00002 0.00012 0.00027 0.00039 2.09361 R2 2.09912 -0.00012 -0.00032 -0.00019 -0.00051 2.09861 R3 2.83620 0.00021 0.00013 -0.00013 0.00007 2.83627 R4 2.90324 0.00041 0.00136 0.00033 0.00185 2.90509 R5 2.05692 -0.00004 -0.00014 0.00009 -0.00005 2.05688 R6 2.52687 -0.00002 -0.00013 -0.00024 -0.00043 2.52644 R7 2.83680 0.00005 -0.00048 -0.00010 -0.00071 2.83609 R8 2.05709 -0.00006 -0.00028 0.00005 -0.00023 2.05686 R9 2.09385 -0.00008 -0.00022 -0.00008 -0.00029 2.09356 R10 2.09844 0.00000 0.00020 -0.00012 0.00007 2.09851 R11 2.90469 0.00012 -0.00009 0.00008 -0.00005 2.90464 R12 2.08725 0.00005 0.00011 0.00021 0.00031 2.08756 R13 2.09185 0.00001 0.00027 -0.00008 0.00020 2.09205 R14 2.90028 0.00009 0.00007 -0.00020 -0.00013 2.90015 R15 2.08757 -0.00002 0.00050 -0.00018 0.00032 2.08790 R16 2.09166 0.00007 -0.00054 0.00059 0.00004 2.09170 A1 1.84767 0.00005 0.00028 0.00039 0.00079 1.84845 A2 1.92272 0.00003 -0.00291 0.00027 -0.00291 1.91981 A3 1.91673 0.00001 -0.00164 -0.00014 -0.00212 1.91462 A4 1.89582 -0.00003 0.00019 -0.00040 -0.00046 1.89536 A5 1.91799 -0.00005 -0.00135 -0.00007 -0.00159 1.91640 A6 1.95948 -0.00001 0.00513 -0.00003 0.00598 1.96546 A7 2.00650 0.00006 -0.00089 0.00017 -0.00102 2.00547 A8 2.15245 -0.00003 0.00142 -0.00013 0.00192 2.15438 A9 2.12410 -0.00003 -0.00053 -0.00004 -0.00087 2.12323 A10 2.15372 0.00009 -0.00095 0.00026 -0.00028 2.15344 A11 2.12348 -0.00004 0.00031 -0.00010 0.00000 2.12347 A12 2.00584 -0.00005 0.00067 -0.00014 0.00032 2.00616 A13 1.92087 -0.00002 0.00060 -0.00031 0.00016 1.92103 A14 1.89527 -0.00002 0.00013 0.00008 0.00011 1.89538 A15 1.96316 0.00006 -0.00117 0.00067 -0.00012 1.96304 A16 1.84859 0.00002 0.00045 0.00002 0.00052 1.84912 A17 1.91502 0.00000 0.00004 -0.00016 -0.00026 1.91476 A18 1.91733 -0.00004 0.00004 -0.00033 -0.00037 1.91696 A19 1.92286 0.00002 -0.00086 -0.00020 -0.00127 1.92158 A20 1.91283 -0.00008 -0.00063 -0.00031 -0.00097 1.91186 A21 1.93176 0.00002 0.00247 0.00060 0.00348 1.93524 A22 1.85566 0.00001 0.00007 0.00018 0.00031 1.85597 A23 1.92572 0.00004 -0.00085 -0.00008 -0.00107 1.92465 A24 1.91351 -0.00001 -0.00031 -0.00021 -0.00063 1.91288 A25 1.92987 0.00003 0.00590 0.00014 0.00676 1.93663 A26 1.92370 0.00003 -0.00243 0.00025 -0.00251 1.92119 A27 1.91374 -0.00011 -0.00126 -0.00055 -0.00196 1.91178 A28 1.92615 0.00004 -0.00157 -0.00001 -0.00179 1.92436 A29 1.91417 -0.00004 -0.00078 -0.00039 -0.00138 1.91279 A30 1.85478 0.00005 -0.00013 0.00056 0.00056 1.85534 D1 0.72082 0.00004 0.02662 -0.00084 0.02565 0.74648 D2 -2.43836 0.00006 0.02907 -0.00107 0.02786 -2.41050 D3 -1.29560 -0.00002 0.02773 -0.00122 0.02657 -1.26903 D4 1.82841 0.00000 0.03019 -0.00145 0.02877 1.85718 D5 2.86291 0.00006 0.02595 -0.00084 0.02499 2.88790 D6 -0.29627 0.00009 0.02840 -0.00107 0.02720 -0.26907 D7 2.93993 -0.00012 -0.03448 0.00104 -0.03335 2.90658 D8 -1.20881 -0.00003 -0.03414 0.00129 -0.03276 -1.24157 D9 0.82714 -0.00002 -0.03648 0.00180 -0.03469 0.79244 D10 -1.31751 -0.00009 -0.03588 0.00139 -0.03453 -1.35204 D11 0.81694 0.00000 -0.03553 0.00164 -0.03395 0.78299 D12 2.85288 0.00002 -0.03787 0.00215 -0.03588 2.81700 D13 0.79447 -0.00016 -0.03310 0.00082 -0.03222 0.76225 D14 2.92892 -0.00007 -0.03275 0.00106 -0.03163 2.89729 D15 -1.31832 -0.00006 -0.03509 0.00157 -0.03357 -1.35189 D16 0.02966 0.00000 -0.00341 -0.00105 -0.00455 0.02511 D17 -3.13104 -0.00001 -0.00186 0.00004 -0.00187 -3.13291 D18 -3.13067 0.00002 -0.00081 -0.00129 -0.00220 -3.13287 D19 -0.00819 0.00002 0.00075 -0.00020 0.00049 -0.00770 D20 -2.41384 -0.00001 -0.01483 0.00326 -0.01160 -2.42544 D21 1.85314 -0.00002 -0.01578 0.00336 -0.01238 1.84076 D22 -0.27273 0.00002 -0.01516 0.00329 -0.01191 -0.28464 D23 0.74569 -0.00001 -0.01629 0.00223 -0.01412 0.73157 D24 -1.27052 -0.00001 -0.01724 0.00233 -0.01490 -1.28542 D25 2.88680 0.00002 -0.01662 0.00226 -0.01443 2.87237 D26 2.90659 -0.00001 0.00822 -0.00311 0.00514 2.91173 D27 -1.34062 -0.00003 0.00742 -0.00319 0.00421 -1.33641 D28 0.77198 -0.00008 0.00821 -0.00327 0.00502 0.77700 D29 -1.23220 0.00001 0.00821 -0.00317 0.00507 -1.22712 D30 0.80378 -0.00001 0.00742 -0.00325 0.00414 0.80792 D31 2.91638 -0.00006 0.00821 -0.00333 0.00495 2.92133 D32 0.79330 0.00001 0.00880 -0.00343 0.00534 0.79865 D33 2.82928 -0.00001 0.00800 -0.00351 0.00441 2.83369 D34 -1.34130 -0.00006 0.00879 -0.00359 0.00522 -1.33608 D35 -1.05009 0.00019 0.01627 0.00150 0.01755 -1.03254 D36 3.10009 0.00011 0.01645 0.00110 0.01737 3.11746 D37 1.06246 0.00005 0.01794 0.00065 0.01855 1.08101 D38 3.10017 0.00013 0.01627 0.00140 0.01754 3.11770 D39 0.96716 0.00005 0.01646 0.00100 0.01736 0.98451 D40 -1.07047 -0.00001 0.01795 0.00055 0.01854 -1.05193 D41 1.06211 0.00010 0.01687 0.00136 0.01816 1.08027 D42 -1.07090 0.00002 0.01706 0.00096 0.01798 -1.05292 D43 -3.10853 -0.00004 0.01855 0.00051 0.01917 -3.08937 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.059564 0.001800 NO RMS Displacement 0.015229 0.001200 NO Predicted change in Energy=-1.550086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041205 1.499585 -0.030304 2 1 0 -0.218142 2.394307 0.598659 3 1 0 0.171043 1.882171 -1.051023 4 6 0 -1.281589 0.656210 -0.083595 5 1 0 -2.208639 1.212027 -0.211563 6 6 0 -1.269313 -0.678087 -0.000578 7 6 0 -0.016111 -1.482328 0.186660 8 1 0 -0.047342 -2.388546 -0.449858 9 1 0 -2.186418 -1.262157 -0.050497 10 1 0 0.017413 -1.846886 1.235061 11 6 0 1.253198 -0.673457 -0.125056 12 1 0 2.145419 -1.209714 0.244682 13 1 0 1.375565 -0.584431 -1.221729 14 6 0 1.177090 0.726220 0.499766 15 1 0 2.104272 1.289499 0.290523 16 1 0 1.108983 0.637929 1.601018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107893 0.000000 3 H 1.110535 1.770649 0.000000 4 C 1.500891 2.148807 2.132847 0.000000 5 H 2.193927 2.452819 2.610876 1.088452 0.000000 6 C 2.500277 3.302067 3.119772 1.336933 2.121173 7 C 2.989902 3.903698 3.589811 2.499564 3.496471 8 H 3.910707 4.899412 4.318346 3.305761 4.206199 9 H 3.497080 4.203004 4.055302 2.121307 2.479521 10 H 3.578192 4.295138 4.376717 3.113158 4.050305 11 C 2.531120 3.478473 2.925698 2.862670 3.942949 12 H 3.492455 4.324429 3.890599 3.915842 5.003079 13 H 2.787447 3.837525 2.750299 3.145634 4.134515 14 C 1.537307 2.176917 2.180207 2.527908 3.493588 15 H 2.179482 2.590204 2.426599 3.464835 4.342729 16 H 2.174074 2.418853 3.075905 2.924567 3.823827 6 7 8 9 10 6 C 0.000000 7 C 1.500792 0.000000 8 H 2.149590 1.107863 0.000000 9 H 1.088445 2.194299 2.450283 0.000000 10 H 2.132736 1.110483 1.771028 2.617525 0.000000 11 C 2.525584 1.537071 2.176793 3.490427 2.180372 12 H 3.464559 2.179426 2.584614 4.342199 2.432129 13 H 2.914680 2.174061 2.423897 3.810357 3.078017 14 C 2.864840 2.529713 3.478905 3.945836 2.916571 15 H 3.916275 3.491396 4.325000 5.003726 3.883819 16 H 3.154885 2.785989 3.834413 4.146986 2.738568 11 12 13 14 15 11 C 0.000000 12 H 1.104688 0.000000 13 H 1.107063 1.770314 0.000000 14 C 1.534695 2.179579 2.172727 0.000000 15 H 2.179502 2.499972 2.515857 1.104868 0.000000 16 H 2.172524 2.515478 3.087576 1.106882 1.769899 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 1.490929 0.058461 -0.110610 2 1 0 2.390166 0.165596 0.527607 3 1 0 1.866984 -0.063662 -1.148376 4 6 0 0.663358 1.308883 -0.045452 5 1 0 1.230554 2.236788 -0.090283 6 6 0 -0.670671 1.305622 0.042568 7 6 0 -1.490239 0.050611 0.117617 8 1 0 -2.398327 0.151583 -0.508916 9 1 0 -1.243099 2.230626 0.080081 10 1 0 -1.851321 -0.074747 1.160246 11 6 0 -0.698889 -1.194578 -0.313491 12 1 0 -1.245187 -2.110305 -0.024809 13 1 0 -0.615495 -1.216564 -1.417190 14 6 0 0.703948 -1.193740 0.308873 15 1 0 1.254500 -2.104660 0.012475 16 1 0 0.620609 -1.226211 1.412136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7100459 4.5409270 2.5437722 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 146.4337050205 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\product_q1_llt15_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000910 -0.000250 -0.002741 Ang= -0.33 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) = -0.618361393160E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9997 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 0.000052922 -0.000058386 -0.000143232 2 1 0.000027155 -0.000001977 0.000038031 3 1 -0.000010518 -0.000037295 -0.000006163 4 6 0.000109786 0.000011064 0.000103366 5 1 -0.000031849 0.000029348 -0.000017231 6 6 0.000018845 -0.000001746 -0.000050038 7 6 -0.000000880 -0.000009182 0.000005060 8 1 -0.000005154 0.000017042 0.000002613 9 1 -0.000017553 -0.000013341 0.000019835 10 1 0.000014607 -0.000020616 0.000004687 11 6 -0.000028087 0.000121418 -0.000047672 12 1 0.000017309 -0.000000282 0.000017327 13 1 -0.000013478 -0.000004527 -0.000002556 14 6 -0.000042850 0.000012188 0.000011313 15 1 -0.000046137 -0.000017982 -0.000018083 16 1 -0.000044115 -0.000025727 0.000082743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143232 RMS 0.000044083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113199 RMS 0.000025633 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 DE= -1.16D-05 DEPred=-1.55D-05 R= 7.46D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 3.0836D+00 4.1229D-01 Trust test= 7.46D-01 RLast= 1.37D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.00345 0.01187 0.01435 0.01873 Eigenvalues --- 0.02877 0.03122 0.03911 0.04240 0.04907 Eigenvalues --- 0.05136 0.05446 0.05733 0.06785 0.07960 Eigenvalues --- 0.08384 0.09147 0.09448 0.09494 0.11008 Eigenvalues --- 0.11918 0.15994 0.16074 0.18367 0.19107 Eigenvalues --- 0.21687 0.27222 0.28899 0.30591 0.31377 Eigenvalues --- 0.32319 0.32452 0.32807 0.32852 0.33001 Eigenvalues --- 0.33064 0.33369 0.35340 0.35449 0.38966 Eigenvalues --- 0.43396 0.61315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.10834873D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45325 -0.30641 -0.21976 0.02830 0.04462 Iteration 1 RMS(Cart)= 0.00654278 RMS(Int)= 0.00007462 Iteration 2 RMS(Cart)= 0.00002732 RMS(Int)= 0.00007155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09361 0.00002 0.00006 -0.00010 -0.00004 2.09358 R2 2.09861 -0.00001 0.00001 -0.00003 -0.00002 2.09859 R3 2.83627 -0.00007 -0.00007 -0.00003 -0.00012 2.83615 R4 2.90509 -0.00011 -0.00028 -0.00013 -0.00047 2.90462 R5 2.05688 0.00004 0.00007 0.00002 0.00009 2.05697 R6 2.52644 0.00000 -0.00002 0.00012 0.00012 2.52656 R7 2.83609 -0.00002 0.00011 -0.00001 0.00015 2.83623 R8 2.05686 0.00002 0.00015 0.00000 0.00015 2.05701 R9 2.09356 -0.00002 0.00006 -0.00002 0.00004 2.09360 R10 2.09851 0.00001 -0.00003 0.00006 0.00003 2.09854 R11 2.90464 -0.00001 0.00011 0.00003 0.00016 2.90480 R12 2.08756 0.00002 0.00013 -0.00004 0.00008 2.08764 R13 2.09205 0.00000 -0.00002 0.00000 -0.00002 2.09203 R14 2.90015 -0.00007 -0.00025 0.00010 -0.00015 2.90000 R15 2.08790 -0.00004 -0.00007 -0.00014 -0.00021 2.08769 R16 2.09170 0.00009 0.00033 -0.00003 0.00030 2.09201 A1 1.84845 0.00002 0.00025 0.00020 0.00041 1.84886 A2 1.91981 0.00001 0.00103 -0.00014 0.00098 1.92079 A3 1.91462 -0.00004 0.00024 -0.00015 0.00021 1.91483 A4 1.89536 0.00000 0.00001 0.00014 0.00024 1.89560 A5 1.91640 0.00002 0.00038 0.00012 0.00056 1.91696 A6 1.96546 0.00000 -0.00177 -0.00014 -0.00223 1.96323 A7 2.00547 -0.00002 0.00038 -0.00004 0.00045 2.00592 A8 2.15438 0.00001 -0.00059 0.00006 -0.00075 2.15362 A9 2.12323 0.00000 0.00019 -0.00002 0.00029 2.12352 A10 2.15344 -0.00003 0.00054 0.00005 0.00044 2.15388 A11 2.12347 0.00002 -0.00015 0.00002 -0.00006 2.12341 A12 2.00616 0.00001 -0.00039 -0.00007 -0.00039 2.00577 A13 1.92103 0.00000 -0.00047 -0.00011 -0.00053 1.92051 A14 1.89538 0.00002 -0.00012 0.00016 0.00008 1.89546 A15 1.96304 -0.00003 0.00096 -0.00007 0.00076 1.96380 A16 1.84912 -0.00001 -0.00006 -0.00003 -0.00011 1.84901 A17 1.91476 0.00002 -0.00015 -0.00006 -0.00016 1.91460 A18 1.91696 -0.00001 -0.00024 0.00011 -0.00010 1.91686 A19 1.92158 -0.00001 -0.00004 -0.00010 -0.00005 1.92153 A20 1.91186 0.00000 0.00004 0.00002 0.00006 1.91193 A21 1.93524 0.00002 -0.00027 0.00011 -0.00030 1.93494 A22 1.85597 0.00001 0.00007 -0.00004 0.00000 1.85597 A23 1.92465 -0.00001 0.00018 -0.00010 0.00013 1.92478 A24 1.91288 0.00000 0.00003 0.00011 0.00017 1.91305 A25 1.93663 -0.00001 -0.00186 0.00008 -0.00204 1.93459 A26 1.92119 -0.00002 0.00050 -0.00013 0.00049 1.92168 A27 1.91178 0.00001 0.00021 0.00003 0.00029 1.91207 A28 1.92436 -0.00001 0.00061 -0.00022 0.00046 1.92482 A29 1.91279 0.00002 0.00032 0.00006 0.00046 1.91324 A30 1.85534 0.00002 0.00032 0.00018 0.00046 1.85580 D1 0.74648 0.00003 -0.01019 0.00009 -0.01006 0.73641 D2 -2.41050 0.00001 -0.01095 -0.00005 -0.01095 -2.42144 D3 -1.26903 0.00000 -0.01104 -0.00016 -0.01122 -1.28025 D4 1.85718 -0.00002 -0.01180 -0.00029 -0.01211 1.84508 D5 2.88790 -0.00002 -0.01037 -0.00031 -0.01064 2.87726 D6 -0.26907 -0.00004 -0.01112 -0.00045 -0.01152 -0.28060 D7 2.90658 0.00002 0.01253 -0.00018 0.01231 2.91890 D8 -1.24157 -0.00001 0.01238 -0.00049 0.01186 -1.22971 D9 0.79244 0.00001 0.01319 -0.00033 0.01287 0.80531 D10 -1.35204 0.00003 0.01319 0.00004 0.01325 -1.33880 D11 0.78299 0.00000 0.01304 -0.00026 0.01279 0.79578 D12 2.81700 0.00001 0.01385 -0.00010 0.01380 2.83080 D13 0.76225 0.00004 0.01226 0.00021 0.01244 0.77470 D14 2.89729 0.00001 0.01211 -0.00010 0.01199 2.90927 D15 -1.35189 0.00003 0.01292 0.00006 0.01300 -1.33889 D16 0.02511 0.00001 0.00077 0.00030 0.00111 0.02622 D17 -3.13291 0.00001 0.00027 -0.00010 0.00018 -3.13272 D18 -3.13287 -0.00001 -0.00003 0.00016 0.00016 -3.13270 D19 -0.00770 -0.00001 -0.00054 -0.00024 -0.00076 -0.00846 D20 -2.42544 0.00001 0.00762 0.00032 0.00794 -2.41750 D21 1.84076 0.00000 0.00801 0.00032 0.00831 1.84907 D22 -0.28464 0.00001 0.00776 0.00012 0.00789 -0.27675 D23 0.73157 0.00001 0.00809 0.00069 0.00881 0.74037 D24 -1.28542 0.00001 0.00848 0.00070 0.00918 -1.27624 D25 2.87237 0.00002 0.00824 0.00049 0.00875 2.88112 D26 2.91173 -0.00001 -0.00556 -0.00046 -0.00603 2.90570 D27 -1.33641 0.00000 -0.00547 -0.00056 -0.00602 -1.34243 D28 0.77700 0.00001 -0.00559 -0.00034 -0.00596 0.77105 D29 -1.22712 -0.00001 -0.00559 -0.00069 -0.00629 -1.23342 D30 0.80792 -0.00001 -0.00551 -0.00078 -0.00629 0.80164 D31 2.92133 0.00000 -0.00562 -0.00057 -0.00622 2.91511 D32 0.79865 -0.00001 -0.00588 -0.00070 -0.00657 0.79208 D33 2.83369 -0.00001 -0.00580 -0.00079 -0.00656 2.82713 D34 -1.33608 0.00000 -0.00591 -0.00058 -0.00650 -1.34258 D35 -1.03254 -0.00004 -0.00436 0.00007 -0.00421 -1.03675 D36 3.11746 0.00000 -0.00417 0.00033 -0.00377 3.11369 D37 1.08101 -0.00002 -0.00508 0.00020 -0.00486 1.07615 D38 3.11770 -0.00003 -0.00427 0.00019 -0.00403 3.11368 D39 0.98451 0.00001 -0.00407 0.00044 -0.00359 0.98093 D40 -1.05193 -0.00001 -0.00499 0.00032 -0.00468 -1.05661 D41 1.08027 -0.00003 -0.00447 0.00024 -0.00421 1.07606 D42 -1.05292 0.00001 -0.00427 0.00049 -0.00377 -1.05669 D43 -3.08937 -0.00001 -0.00519 0.00037 -0.00486 -3.09423 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.024078 0.001800 NO RMS Displacement 0.006546 0.001200 NO Predicted change in Energy=-8.627625D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040122 1.499058 -0.034828 2 1 0 -0.214477 2.399979 0.585918 3 1 0 0.173029 1.871248 -1.059184 4 6 0 -1.281647 0.656999 -0.079888 5 1 0 -2.209172 1.213311 -0.202545 6 6 0 -1.269191 -0.677360 0.003104 7 6 0 -0.015426 -1.482461 0.183367 8 1 0 -0.047722 -2.384294 -0.459335 9 1 0 -2.186861 -1.261174 -0.040831 10 1 0 0.019469 -1.854341 1.229167 11 6 0 1.253937 -0.672029 -0.124456 12 1 0 2.145827 -1.208221 0.246306 13 1 0 1.378551 -0.581115 -1.220711 14 6 0 1.175046 0.726381 0.502660 15 1 0 2.103379 1.289944 0.299967 16 1 0 1.099604 0.636418 1.603457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107874 0.000000 3 H 1.110524 1.770898 0.000000 4 C 1.500826 2.149448 2.132957 0.000000 5 H 2.194210 2.451257 2.615644 1.088500 0.000000 6 C 2.499769 3.304861 3.115101 1.336995 2.121437 7 C 2.989595 3.908326 3.581454 2.499981 3.496947 8 H 3.906493 4.899962 4.303276 3.303939 4.204827 9 H 3.496771 4.205609 4.051936 2.121397 2.479864 10 H 3.584204 4.309030 4.374945 3.116625 4.053040 11 C 2.529079 3.478233 2.917248 2.863126 3.943822 12 H 3.490955 4.324983 3.883215 3.915740 5.003129 13 H 2.783176 3.832567 2.737418 3.148183 4.138645 14 C 1.537061 2.176841 2.180393 2.525771 3.491038 15 H 2.179544 2.585808 2.431349 3.464579 4.342406 16 H 2.174190 2.423292 3.077825 2.916235 3.813456 6 7 8 9 10 6 C 0.000000 7 C 1.500869 0.000000 8 H 2.149293 1.107886 0.000000 9 H 1.088525 2.194166 2.452032 0.000000 10 H 2.132875 1.110500 1.770989 2.613930 0.000000 11 C 2.526356 1.537153 2.176767 3.491873 2.180383 12 H 3.464579 2.179492 2.587033 4.342515 2.429997 13 H 2.918479 2.174173 2.421859 3.816642 3.077354 14 C 2.862576 2.529458 3.478060 3.943118 2.919469 15 H 3.915692 3.491298 4.324789 5.003049 3.884922 16 H 3.146161 2.783810 3.833558 4.135866 2.740559 11 12 13 14 15 11 C 0.000000 12 H 1.104732 0.000000 13 H 1.107055 1.770343 0.000000 14 C 1.534616 2.179637 2.172779 0.000000 15 H 2.179684 2.499101 2.517678 1.104757 0.000000 16 H 2.172909 2.517763 3.088062 1.107042 1.770240 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 1.490285 0.053303 -0.115424 2 1 0 2.395893 0.156582 0.514331 3 1 0 1.855675 -0.071578 -1.156653 4 6 0 0.667811 1.306639 -0.043548 5 1 0 1.238307 2.232772 -0.084076 6 6 0 -0.666297 1.307296 0.044270 7 6 0 -1.490516 0.054918 0.113707 8 1 0 -2.393842 0.159420 -0.519137 9 1 0 -1.235675 2.234066 0.086629 10 1 0 -1.859447 -0.069144 1.153759 11 6 0 -0.701269 -1.193574 -0.311966 12 1 0 -1.250265 -2.107085 -0.021220 13 1 0 -0.615956 -1.219416 -1.415426 14 6 0 0.700276 -1.193613 0.313110 15 1 0 1.248422 -2.108270 0.024273 16 1 0 0.615150 -1.217160 1.416623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7116850 4.5416332 2.5452639 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 146.4453968652 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\product_q1_llt15_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000442 0.000070 0.001465 Ang= 0.18 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) = -0.618490969077E-02 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 0.9997 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 -0.000027589 0.000064486 0.000017976 2 1 -0.000002308 -0.000013287 0.000006820 3 1 -0.000002010 -0.000007279 0.000014181 4 6 -0.000020322 -0.000034603 -0.000031035 5 1 0.000000278 -0.000009464 -0.000000584 6 6 -0.000011728 0.000021461 0.000013576 7 6 -0.000018578 -0.000012353 -0.000012563 8 1 -0.000002499 0.000003422 0.000002843 9 1 0.000007896 0.000007661 -0.000001129 10 1 0.000002868 0.000001741 -0.000008274 11 6 0.000019274 -0.000018491 0.000030808 12 1 -0.000002679 0.000001126 0.000003045 13 1 0.000001096 -0.000003608 0.000005992 14 6 0.000078630 0.000011471 -0.000026315 15 1 -0.000012016 -0.000007331 -0.000012856 16 1 -0.000010313 -0.000004953 -0.000002485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078630 RMS 0.000020050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044493 RMS 0.000009200 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 DE= -1.30D-06 DEPred=-8.63D-07 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 3.0836D+00 1.6863D-01 Trust test= 1.50D+00 RLast= 5.62D-02 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00332 0.01187 0.01432 0.01861 Eigenvalues --- 0.02880 0.03119 0.03878 0.04179 0.04909 Eigenvalues --- 0.05134 0.05212 0.05699 0.06778 0.07943 Eigenvalues --- 0.08372 0.09089 0.09419 0.09453 0.10886 Eigenvalues --- 0.11921 0.15993 0.16077 0.18233 0.19084 Eigenvalues --- 0.21679 0.27219 0.28540 0.30141 0.31387 Eigenvalues --- 0.32203 0.32450 0.32696 0.32834 0.32905 Eigenvalues --- 0.33046 0.33400 0.35303 0.35451 0.38832 Eigenvalues --- 0.43416 0.61229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.66468148D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04642 0.01359 -0.07403 0.01580 -0.00177 Iteration 1 RMS(Cart)= 0.00152222 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09358 -0.00001 0.00004 -0.00002 0.00002 2.09360 R2 2.09859 -0.00002 -0.00004 -0.00002 -0.00006 2.09852 R3 2.83615 0.00003 0.00000 0.00002 0.00002 2.83618 R4 2.90462 0.00004 0.00015 0.00003 0.00018 2.90481 R5 2.05697 -0.00001 0.00001 0.00000 0.00001 2.05698 R6 2.52656 -0.00002 -0.00004 -0.00003 -0.00007 2.52648 R7 2.83623 0.00001 -0.00007 0.00001 -0.00005 2.83618 R8 2.05701 -0.00001 -0.00002 -0.00001 -0.00003 2.05698 R9 2.09360 0.00000 -0.00004 0.00001 -0.00003 2.09357 R10 2.09854 -0.00001 0.00000 -0.00002 -0.00002 2.09852 R11 2.90480 0.00002 -0.00001 0.00003 0.00002 2.90482 R12 2.08764 0.00000 0.00002 -0.00001 0.00001 2.08765 R13 2.09203 -0.00001 0.00001 -0.00002 -0.00001 2.09202 R14 2.90000 0.00001 0.00000 -0.00001 -0.00001 2.89999 R15 2.08769 -0.00001 0.00000 -0.00002 -0.00003 2.08766 R16 2.09201 0.00000 0.00004 -0.00001 0.00002 2.09203 A1 1.84886 0.00000 0.00008 0.00004 0.00012 1.84898 A2 1.92079 0.00000 -0.00028 0.00002 -0.00027 1.92052 A3 1.91483 0.00000 -0.00021 -0.00001 -0.00023 1.91460 A4 1.89560 0.00000 -0.00006 -0.00001 -0.00008 1.89552 A5 1.91696 0.00000 -0.00012 0.00000 -0.00013 1.91683 A6 1.96323 -0.00001 0.00056 -0.00002 0.00055 1.96379 A7 2.00592 0.00001 -0.00010 0.00001 -0.00010 2.00583 A8 2.15362 0.00000 0.00019 0.00002 0.00022 2.15385 A9 2.12352 -0.00001 -0.00008 -0.00003 -0.00012 2.12340 A10 2.15388 0.00001 -0.00005 0.00000 -0.00004 2.15384 A11 2.12341 -0.00001 0.00001 -0.00002 -0.00001 2.12340 A12 2.00577 0.00000 0.00005 0.00002 0.00006 2.00583 A13 1.92051 0.00000 0.00003 0.00001 0.00004 1.92054 A14 1.89546 0.00000 0.00005 0.00000 0.00005 1.89551 A15 1.96380 0.00001 -0.00007 0.00000 -0.00006 1.96374 A16 1.84901 0.00000 0.00003 -0.00002 0.00001 1.84902 A17 1.91460 0.00000 0.00000 0.00001 0.00001 1.91461 A18 1.91686 0.00000 -0.00003 0.00000 -0.00003 1.91682 A19 1.92153 0.00001 -0.00010 0.00004 -0.00006 1.92147 A20 1.91193 -0.00001 -0.00009 0.00000 -0.00009 1.91183 A21 1.93494 0.00000 0.00029 -0.00002 0.00029 1.93523 A22 1.85597 0.00000 0.00004 0.00000 0.00003 1.85600 A23 1.92478 0.00000 -0.00011 -0.00002 -0.00013 1.92465 A24 1.91305 0.00000 -0.00005 0.00000 -0.00005 1.91300 A25 1.93459 0.00001 0.00063 0.00001 0.00065 1.93524 A26 1.92168 0.00000 -0.00021 0.00001 -0.00021 1.92148 A27 1.91207 -0.00001 -0.00017 -0.00004 -0.00021 1.91186 A28 1.92482 0.00000 -0.00021 0.00003 -0.00019 1.92463 A29 1.91324 -0.00001 -0.00015 -0.00007 -0.00022 1.91302 A30 1.85580 0.00001 0.00008 0.00006 0.00015 1.85595 D1 0.73641 0.00000 0.00263 0.00003 0.00265 0.73907 D2 -2.42144 0.00001 0.00281 0.00009 0.00289 -2.41855 D3 -1.28025 0.00000 0.00272 -0.00002 0.00270 -1.27755 D4 1.84508 0.00000 0.00290 0.00004 0.00294 1.84802 D5 2.87726 0.00001 0.00254 0.00001 0.00255 2.87981 D6 -0.28060 0.00001 0.00273 0.00007 0.00279 -0.27780 D7 2.91890 -0.00001 -0.00333 0.00000 -0.00333 2.91557 D8 -1.22971 0.00000 -0.00331 0.00005 -0.00326 -1.23298 D9 0.80531 0.00000 -0.00343 0.00010 -0.00333 0.80198 D10 -1.33880 -0.00001 -0.00342 0.00004 -0.00338 -1.34218 D11 0.79578 0.00000 -0.00340 0.00009 -0.00332 0.79247 D12 2.83080 0.00001 -0.00352 0.00014 -0.00338 2.82742 D13 0.77470 -0.00002 -0.00320 0.00000 -0.00320 0.77150 D14 2.90927 -0.00001 -0.00319 0.00005 -0.00314 2.90614 D15 -1.33889 0.00000 -0.00330 0.00011 -0.00320 -1.34209 D16 0.02622 0.00000 -0.00038 -0.00010 -0.00048 0.02573 D17 -3.13272 0.00000 -0.00016 -0.00005 -0.00021 -3.13293 D18 -3.13270 0.00000 -0.00019 -0.00004 -0.00022 -3.13293 D19 -0.00846 0.00000 0.00003 0.00001 0.00005 -0.00841 D20 -2.41750 0.00000 -0.00133 0.00004 -0.00129 -2.41879 D21 1.84907 0.00000 -0.00141 0.00006 -0.00135 1.84772 D22 -0.27675 0.00000 -0.00136 0.00006 -0.00130 -0.27805 D23 0.74037 0.00000 -0.00153 -0.00001 -0.00154 0.73883 D24 -1.27624 0.00000 -0.00162 0.00002 -0.00160 -1.27784 D25 2.88112 0.00000 -0.00156 0.00002 -0.00155 2.87957 D26 2.90570 0.00000 0.00068 -0.00001 0.00067 2.90637 D27 -1.34243 0.00000 0.00061 0.00001 0.00062 -1.34181 D28 0.77105 -0.00001 0.00069 0.00000 0.00068 0.77173 D29 -1.23342 0.00000 0.00066 0.00001 0.00068 -1.23274 D30 0.80164 0.00000 0.00060 0.00003 0.00063 0.80226 D31 2.91511 -0.00001 0.00067 0.00002 0.00069 2.91581 D32 0.79208 0.00000 0.00068 -0.00001 0.00067 0.79275 D33 2.82713 0.00000 0.00062 0.00001 0.00062 2.82775 D34 -1.34258 -0.00001 0.00069 -0.00001 0.00069 -1.34189 D35 -1.03675 0.00002 0.00163 -0.00003 0.00160 -1.03515 D36 3.11369 0.00001 0.00161 -0.00007 0.00154 3.11523 D37 1.07615 0.00000 0.00172 -0.00012 0.00160 1.07775 D38 3.11368 0.00001 0.00163 -0.00006 0.00157 3.11524 D39 0.98093 0.00000 0.00161 -0.00010 0.00151 0.98244 D40 -1.05661 0.00000 0.00172 -0.00015 0.00158 -1.05504 D41 1.07606 0.00001 0.00168 -0.00004 0.00163 1.07770 D42 -1.05669 0.00000 0.00166 -0.00008 0.00158 -1.05511 D43 -3.09423 0.00000 0.00177 -0.00013 0.00164 -3.09259 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006025 0.001800 NO RMS Displacement 0.001522 0.001200 NO Predicted change in Energy=-1.686326D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040436 1.499254 -0.033818 2 1 0 -0.215341 2.398578 0.589106 3 1 0 0.172360 1.873897 -1.057317 4 6 0 -1.281665 0.656835 -0.080712 5 1 0 -2.209130 1.212989 -0.204576 6 6 0 -1.269254 -0.677482 0.002351 7 6 0 -0.015643 -1.482465 0.183964 8 1 0 -0.047747 -2.385018 -0.457712 9 1 0 -2.186830 -1.261319 -0.042771 10 1 0 0.018924 -1.853141 1.230191 11 6 0 1.253852 -0.672407 -0.124351 12 1 0 2.145630 -1.208580 0.246731 13 1 0 1.378402 -0.582245 -1.220672 14 6 0 1.175603 0.726460 0.501808 15 1 0 2.103560 1.289909 0.297160 16 1 0 1.101938 0.637078 1.602786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107885 0.000000 3 H 1.110491 1.770963 0.000000 4 C 1.500839 2.149273 2.132883 0.000000 5 H 2.194161 2.451683 2.614472 1.088505 0.000000 6 C 2.499896 3.304113 3.116197 1.336957 2.121336 7 C 2.989765 3.907239 3.583475 2.499894 3.496831 8 H 3.907340 4.899664 4.306545 3.304171 4.204915 9 H 3.496834 4.204865 4.052736 2.121339 2.479694 10 H 3.583266 4.306157 4.375735 3.116084 4.052646 11 C 2.529721 3.478289 2.919541 2.863151 3.943781 12 H 3.491411 4.324695 3.885357 3.915781 5.003160 13 H 2.784665 3.834138 2.741141 3.148140 4.138322 14 C 1.537159 2.176769 2.180362 2.526330 3.491720 15 H 2.179470 2.586828 2.430058 3.464580 4.342459 16 H 2.174129 2.421910 3.077334 2.918239 3.815941 6 7 8 9 10 6 C 0.000000 7 C 1.500840 0.000000 8 H 2.149283 1.107872 0.000000 9 H 1.088507 2.194167 2.451642 0.000000 10 H 2.132878 1.110490 1.770976 2.614581 0.000000 11 C 2.526291 1.537163 2.176770 3.491671 2.180359 12 H 3.464566 2.179462 2.586726 4.342442 2.430130 13 H 2.918037 2.174112 2.421983 3.815688 3.077351 14 C 2.863187 2.529713 3.478299 3.943830 2.919383 15 H 3.915790 3.491403 4.324702 5.003176 3.885231 16 H 3.148335 2.784692 3.834122 4.138570 2.740974 11 12 13 14 15 11 C 0.000000 12 H 1.104739 0.000000 13 H 1.107051 1.770368 0.000000 14 C 1.534610 2.179540 2.172734 0.000000 15 H 2.179532 2.499352 2.516868 1.104744 0.000000 16 H 2.172748 2.516869 3.087895 1.107054 1.770338 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 1.490499 0.054374 -0.114330 2 1 0 2.394480 0.158385 0.517658 3 1 0 1.858402 -0.069804 -1.154723 4 6 0 0.666943 1.307101 -0.043982 5 1 0 1.236749 2.233622 -0.085499 6 6 0 -0.667120 1.307016 0.043938 7 6 0 -1.490500 0.054181 0.114441 8 1 0 -2.394618 0.158052 -0.517352 9 1 0 -1.237053 2.233467 0.085347 10 1 0 -1.858129 -0.070077 1.154920 11 6 0 -0.700931 -1.193837 -0.312057 12 1 0 -1.249378 -2.107651 -0.021196 13 1 0 -0.616375 -1.219279 -1.415580 14 6 0 0.701071 -1.193793 0.311978 15 1 0 1.249617 -2.107512 0.020993 16 1 0 0.616536 -1.219454 1.415502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111284 4.5413472 2.5447093 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 146.4412407639 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\product_q1_llt15_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 -0.000019 -0.000277 Ang= -0.03 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) = -0.618508443790E-02 A.U. after 9 cycles NFock= 8 Conv=0.22D-08 -V/T= 0.9997 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 0.000001747 0.000005925 -0.000001466 2 1 0.000001144 -0.000003783 -0.000000933 3 1 -0.000000062 -0.000001861 0.000001804 4 6 0.000004755 0.000003405 0.000002590 5 1 -0.000000771 0.000001218 -0.000001190 6 6 0.000001517 -0.000005995 -0.000001111 7 6 0.000002368 0.000004214 0.000003871 8 1 0.000000322 -0.000000338 -0.000000674 9 1 0.000000091 -0.000000416 0.000001045 10 1 0.000000043 -0.000000797 -0.000002074 11 6 -0.000003795 -0.000002869 -0.000003436 12 1 -0.000000881 0.000000720 -0.000000791 13 1 -0.000000411 -0.000001402 0.000000626 14 6 0.000000795 0.000002068 0.000006014 15 1 -0.000002948 0.000000069 -0.000001348 16 1 -0.000003913 -0.000000157 -0.000002927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006014 RMS 0.000002529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004906 RMS 0.000001443 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 DE= -1.75D-07 DEPred=-1.69D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.35D-02 DXMaxT set to 1.83D+00 ITU= 0 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00309 0.01187 0.01429 0.01855 Eigenvalues --- 0.02875 0.03121 0.03887 0.04137 0.04844 Eigenvalues --- 0.04936 0.05146 0.05697 0.06782 0.07938 Eigenvalues --- 0.08365 0.09031 0.09408 0.09451 0.10854 Eigenvalues --- 0.11919 0.15993 0.16073 0.18201 0.19056 Eigenvalues --- 0.21676 0.27238 0.28283 0.30020 0.31391 Eigenvalues --- 0.32110 0.32371 0.32673 0.32804 0.32895 Eigenvalues --- 0.33046 0.33341 0.35299 0.35434 0.38795 Eigenvalues --- 0.43637 0.61159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.95987914D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99771 0.02223 -0.02342 0.00193 0.00155 Iteration 1 RMS(Cart)= 0.00007696 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09360 0.00000 0.00000 -0.00001 -0.00001 2.09359 R2 2.09852 0.00000 0.00000 -0.00001 -0.00001 2.09852 R3 2.83618 0.00000 0.00000 0.00000 0.00000 2.83617 R4 2.90481 0.00000 -0.00001 0.00000 0.00000 2.90480 R5 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R6 2.52648 0.00000 0.00000 0.00001 0.00001 2.52649 R7 2.83618 0.00000 0.00000 -0.00001 0.00000 2.83617 R8 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R9 2.09357 0.00000 0.00000 0.00000 0.00000 2.09358 R10 2.09852 0.00000 0.00000 -0.00001 -0.00001 2.09851 R11 2.90482 0.00000 0.00000 -0.00002 -0.00001 2.90480 R12 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 R13 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 R14 2.89999 0.00000 0.00000 0.00001 0.00001 2.90000 R15 2.08766 0.00000 -0.00001 0.00000 -0.00001 2.08765 R16 2.09203 0.00000 0.00001 -0.00001 0.00000 2.09202 A1 1.84898 0.00000 0.00001 0.00001 0.00002 1.84900 A2 1.92052 0.00000 0.00001 0.00000 0.00001 1.92053 A3 1.91460 0.00000 0.00000 0.00000 0.00000 1.91460 A4 1.89552 0.00000 0.00000 0.00001 0.00001 1.89552 A5 1.91683 0.00000 0.00001 0.00000 0.00001 1.91684 A6 1.96379 0.00000 -0.00003 -0.00001 -0.00004 1.96375 A7 2.00583 0.00000 0.00001 -0.00001 0.00000 2.00583 A8 2.15385 0.00000 -0.00001 0.00001 0.00000 2.15384 A9 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 A10 2.15384 0.00000 0.00000 0.00000 0.00001 2.15385 A11 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 A12 2.00583 0.00000 0.00000 0.00000 -0.00001 2.00582 A13 1.92054 0.00000 -0.00001 0.00000 -0.00001 1.92054 A14 1.89551 0.00000 0.00001 0.00001 0.00001 1.89552 A15 1.96374 0.00000 0.00000 0.00000 0.00000 1.96374 A16 1.84902 0.00000 0.00000 0.00000 -0.00001 1.84901 A17 1.91461 0.00000 0.00000 -0.00001 -0.00001 1.91460 A18 1.91682 0.00000 0.00000 0.00001 0.00001 1.91683 A19 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A20 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A21 1.93523 0.00000 -0.00001 0.00000 -0.00001 1.93522 A22 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A23 1.92465 0.00000 0.00000 0.00000 0.00000 1.92465 A24 1.91300 0.00000 0.00000 0.00001 0.00001 1.91302 A25 1.93524 0.00000 -0.00003 0.00000 -0.00002 1.93522 A26 1.92148 0.00000 0.00001 -0.00001 0.00000 1.92148 A27 1.91186 0.00000 0.00001 -0.00002 -0.00001 1.91185 A28 1.92463 0.00000 0.00000 0.00001 0.00001 1.92464 A29 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A30 1.85595 0.00000 0.00001 0.00002 0.00003 1.85597 D1 0.73907 0.00000 -0.00012 0.00003 -0.00008 0.73898 D2 -2.41855 0.00000 -0.00013 0.00003 -0.00010 -2.41864 D3 -1.27755 0.00000 -0.00013 0.00002 -0.00011 -1.27767 D4 1.84802 0.00000 -0.00015 0.00002 -0.00013 1.84789 D5 2.87981 0.00000 -0.00013 0.00003 -0.00010 2.87971 D6 -0.27780 0.00000 -0.00014 0.00003 -0.00011 -0.27792 D7 2.91557 0.00000 0.00015 -0.00002 0.00013 2.91570 D8 -1.23298 0.00000 0.00014 -0.00001 0.00012 -1.23285 D9 0.80198 0.00000 0.00016 -0.00001 0.00015 0.80213 D10 -1.34218 0.00000 0.00016 0.00000 0.00016 -1.34202 D11 0.79247 0.00000 0.00015 0.00000 0.00015 0.79262 D12 2.82742 0.00000 0.00017 0.00001 0.00018 2.82760 D13 0.77150 0.00000 0.00015 -0.00001 0.00015 0.77164 D14 2.90614 0.00000 0.00014 0.00000 0.00014 2.90627 D15 -1.34209 0.00000 0.00016 0.00000 0.00016 -1.34193 D16 0.02573 0.00000 0.00002 -0.00003 -0.00001 0.02572 D17 -3.13293 0.00000 0.00000 -0.00002 -0.00002 -3.13295 D18 -3.13293 0.00000 0.00001 -0.00003 -0.00002 -3.13295 D19 -0.00841 0.00000 -0.00001 -0.00002 -0.00003 -0.00844 D20 -2.41879 0.00000 0.00009 0.00003 0.00011 -2.41868 D21 1.84772 0.00000 0.00009 0.00003 0.00012 1.84784 D22 -0.27805 0.00000 0.00008 0.00001 0.00009 -0.27795 D23 0.73883 0.00000 0.00010 0.00002 0.00012 0.73895 D24 -1.27784 0.00000 0.00011 0.00002 0.00012 -1.27772 D25 2.87957 0.00000 0.00010 0.00000 0.00010 2.87967 D26 2.90637 0.00000 -0.00006 0.00001 -0.00005 2.90632 D27 -1.34181 0.00000 -0.00006 0.00000 -0.00006 -1.34187 D28 0.77173 0.00000 -0.00006 0.00001 -0.00005 0.77168 D29 -1.23274 0.00000 -0.00007 0.00000 -0.00007 -1.23281 D30 0.80226 0.00000 -0.00007 -0.00001 -0.00008 0.80219 D31 2.91581 0.00000 -0.00007 0.00000 -0.00007 2.91574 D32 0.79275 0.00000 -0.00007 -0.00001 -0.00008 0.79267 D33 2.82775 0.00000 -0.00007 -0.00001 -0.00009 2.82767 D34 -1.34189 0.00000 -0.00007 -0.00001 -0.00008 -1.34197 D35 -1.03515 0.00000 -0.00006 -0.00002 -0.00008 -1.03523 D36 3.11523 0.00000 -0.00005 -0.00001 -0.00006 3.11516 D37 1.07775 0.00000 -0.00007 -0.00004 -0.00010 1.07765 D38 3.11524 0.00000 -0.00005 -0.00002 -0.00007 3.11517 D39 0.98244 0.00000 -0.00005 -0.00001 -0.00006 0.98238 D40 -1.05504 0.00000 -0.00006 -0.00003 -0.00010 -1.05514 D41 1.07770 0.00000 -0.00006 -0.00002 -0.00008 1.07762 D42 -1.05511 0.00000 -0.00005 -0.00001 -0.00006 -1.05517 D43 -3.09259 0.00000 -0.00007 -0.00004 -0.00010 -3.09269 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000272 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-9.983463D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1079 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1105 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5008 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.337 -DE/DX = 0.0 ! ! R7 R(6,7) 1.5008 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0885 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1079 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1105 -DE/DX = 0.0 ! ! R11 R(7,11) 1.5372 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1071 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1047 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1071 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9389 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0376 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.6985 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6051 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.8264 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.5168 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9254 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.4062 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6618 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.406 -DE/DX = 0.0 ! ! A11 A(4,6,9) 121.6619 -DE/DX = 0.0 ! ! A12 A(7,6,9) 114.9256 -DE/DX = 0.0 ! ! A13 A(6,7,8) 110.0391 -DE/DX = 0.0 ! ! A14 A(6,7,10) 108.6047 -DE/DX = 0.0 ! ! A15 A(6,7,11) 112.5137 -DE/DX = 0.0 ! ! A16 A(8,7,10) 105.9411 -DE/DX = 0.0 ! ! A17 A(8,7,11) 109.699 -DE/DX = 0.0 ! ! A18 A(10,7,11) 109.8259 -DE/DX = 0.0 ! ! A19 A(7,11,12) 110.0919 -DE/DX = 0.0 ! ! A20 A(7,11,13) 109.54 -DE/DX = 0.0 ! ! A21 A(7,11,14) 110.8804 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.341 -DE/DX = 0.0 ! ! A23 A(12,11,14) 110.2742 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.607 -DE/DX = 0.0 ! ! A25 A(1,14,11) 110.8813 -DE/DX = 0.0 ! ! A26 A(1,14,15) 110.0927 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.5415 -DE/DX = 0.0 ! ! A28 A(11,14,15) 110.2733 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6079 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3378 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 42.3453 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -138.5727 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -73.1985 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 105.8835 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 165.0011 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -15.9169 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 167.0498 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -70.6443 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 45.9502 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -76.901 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 45.4049 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 161.9994 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 44.2034 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 166.5094 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -76.8961 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 1.4745 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) -179.504 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -179.5036 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) -0.4821 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) -138.5863 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) 105.8667 -DE/DX = 0.0 ! ! D22 D(4,6,7,11) -15.9308 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) 42.332 -DE/DX = 0.0 ! ! D24 D(9,6,7,10) -73.2149 -DE/DX = 0.0 ! ! D25 D(9,6,7,11) 164.9875 -DE/DX = 0.0 ! ! D26 D(6,7,11,12) 166.5227 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) -76.8802 -DE/DX = 0.0 ! ! D28 D(6,7,11,14) 44.2168 -DE/DX = 0.0 ! ! D29 D(8,7,11,12) -70.6307 -DE/DX = 0.0 ! ! D30 D(8,7,11,13) 45.9664 -DE/DX = 0.0 ! ! D31 D(8,7,11,14) 167.0633 -DE/DX = 0.0 ! ! D32 D(10,7,11,12) 45.4211 -DE/DX = 0.0 ! ! D33 D(10,7,11,13) 162.0182 -DE/DX = 0.0 ! ! D34 D(10,7,11,14) -76.8848 -DE/DX = 0.0 ! ! D35 D(7,11,14,1) -59.3099 -DE/DX = 0.0 ! ! D36 D(7,11,14,15) 178.4895 -DE/DX = 0.0 ! ! D37 D(7,11,14,16) 61.7505 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 178.4903 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 56.2897 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -60.4493 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 61.7475 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -60.4531 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -177.1921 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040436 1.499254 -0.033818 2 1 0 -0.215341 2.398578 0.589106 3 1 0 0.172360 1.873897 -1.057317 4 6 0 -1.281665 0.656835 -0.080712 5 1 0 -2.209130 1.212989 -0.204576 6 6 0 -1.269254 -0.677482 0.002351 7 6 0 -0.015643 -1.482465 0.183964 8 1 0 -0.047747 -2.385018 -0.457712 9 1 0 -2.186830 -1.261319 -0.042771 10 1 0 0.018924 -1.853141 1.230191 11 6 0 1.253852 -0.672407 -0.124351 12 1 0 2.145630 -1.208580 0.246731 13 1 0 1.378402 -0.582245 -1.220672 14 6 0 1.175603 0.726460 0.501808 15 1 0 2.103560 1.289909 0.297160 16 1 0 1.101938 0.637078 1.602786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107885 0.000000 3 H 1.110491 1.770963 0.000000 4 C 1.500839 2.149273 2.132883 0.000000 5 H 2.194161 2.451683 2.614472 1.088505 0.000000 6 C 2.499896 3.304113 3.116197 1.336957 2.121336 7 C 2.989765 3.907239 3.583475 2.499894 3.496831 8 H 3.907340 4.899664 4.306545 3.304171 4.204915 9 H 3.496834 4.204865 4.052736 2.121339 2.479694 10 H 3.583266 4.306157 4.375735 3.116084 4.052646 11 C 2.529721 3.478289 2.919541 2.863151 3.943781 12 H 3.491411 4.324695 3.885357 3.915781 5.003160 13 H 2.784665 3.834138 2.741141 3.148140 4.138322 14 C 1.537159 2.176769 2.180362 2.526330 3.491720 15 H 2.179470 2.586828 2.430058 3.464580 4.342459 16 H 2.174129 2.421910 3.077334 2.918239 3.815941 6 7 8 9 10 6 C 0.000000 7 C 1.500840 0.000000 8 H 2.149283 1.107872 0.000000 9 H 1.088507 2.194167 2.451642 0.000000 10 H 2.132878 1.110490 1.770976 2.614581 0.000000 11 C 2.526291 1.537163 2.176770 3.491671 2.180359 12 H 3.464566 2.179462 2.586726 4.342442 2.430130 13 H 2.918037 2.174112 2.421983 3.815688 3.077351 14 C 2.863187 2.529713 3.478299 3.943830 2.919383 15 H 3.915790 3.491403 4.324702 5.003176 3.885231 16 H 3.148335 2.784692 3.834122 4.138570 2.740974 11 12 13 14 15 11 C 0.000000 12 H 1.104739 0.000000 13 H 1.107051 1.770368 0.000000 14 C 1.534610 2.179540 2.172734 0.000000 15 H 2.179532 2.499352 2.516868 1.104744 0.000000 16 H 2.172748 2.516869 3.087895 1.107054 1.770338 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 1.490499 0.054374 -0.114330 2 1 0 2.394480 0.158385 0.517658 3 1 0 1.858402 -0.069804 -1.154723 4 6 0 0.666943 1.307101 -0.043982 5 1 0 1.236749 2.233622 -0.085499 6 6 0 -0.667120 1.307016 0.043938 7 6 0 -1.490500 0.054181 0.114441 8 1 0 -2.394618 0.158052 -0.517352 9 1 0 -1.237053 2.233467 0.085347 10 1 0 -1.858129 -0.070077 1.154920 11 6 0 -0.700931 -1.193837 -0.312057 12 1 0 -1.249378 -2.107651 -0.021196 13 1 0 -0.616375 -1.219279 -1.415580 14 6 0 0.701071 -1.193793 0.311978 15 1 0 1.249617 -2.107512 0.020993 16 1 0 0.616536 -1.219454 1.415502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111284 4.5413472 2.5447093 ********************************************************************** 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 -- -1.07418 -0.94992 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07418 -0.94992 -0.94373 -0.78955 -0.76556 1 1 C 1S 0.35175 0.47039 0.01435 0.37328 0.06235 2 1PX -0.09827 0.01247 -0.01794 0.14533 0.01421 3 1PY -0.01020 0.00211 0.18625 0.02903 0.26157 4 1PZ 0.01704 0.01384 -0.01430 -0.02717 -0.08789 5 2 H 1S 0.12827 0.22265 0.00406 0.22803 0.01977 6 3 H 1S 0.13932 0.20671 -0.00150 0.20596 0.06218 7 4 C 1S 0.33878 0.20507 0.45367 -0.18041 0.25644 8 1PX -0.06329 0.16365 -0.13821 0.22764 0.18874 9 1PY -0.09561 -0.08121 0.05782 -0.17468 0.01225 10 1PZ 0.00420 -0.00983 0.00669 -0.01882 -0.04219 11 5 H 1S 0.10639 0.10337 0.19805 -0.09726 0.18343 12 6 C 1S 0.33878 -0.20505 0.45367 -0.18040 -0.25646 13 1PX 0.06330 0.16364 0.13820 -0.22762 0.18872 14 1PY -0.09560 0.08124 0.05784 -0.17471 -0.01225 15 1PZ -0.00419 -0.00984 -0.00669 0.01886 -0.04220 16 7 C 1S 0.35176 -0.47038 0.01436 0.37329 -0.06234 17 1PX 0.09827 0.01246 0.01792 -0.14533 0.01423 18 1PY -0.01018 -0.00211 0.18625 0.02902 -0.26156 19 1PZ -0.01706 0.01385 0.01430 0.02720 -0.08790 20 8 H 1S 0.12827 -0.22265 0.00406 0.22803 -0.01977 21 9 H 1S 0.10639 -0.10336 0.19805 -0.09725 -0.18344 22 10 H 1S 0.13933 -0.20670 -0.00150 0.20596 -0.06218 23 11 C 1S 0.37251 -0.22644 -0.36346 -0.20708 0.36621 24 1PX 0.04600 0.15030 -0.06395 -0.15561 -0.16481 25 1PY 0.07606 -0.07419 0.06412 0.15981 -0.05114 26 1PZ 0.04220 -0.00837 -0.02667 0.00498 -0.11791 27 12 H 1S 0.13758 -0.11150 -0.18051 -0.12501 0.22126 28 13 H 1S 0.15403 -0.08947 -0.15305 -0.10279 0.22759 29 14 C 1S 0.37250 0.22644 -0.36347 -0.20707 -0.36621 30 1PX -0.04601 0.15030 0.06394 0.15559 -0.16482 31 1PY 0.07605 0.07421 0.06412 0.15983 0.05114 32 1PZ -0.04219 -0.00836 0.02667 -0.00494 -0.11791 33 15 H 1S 0.13758 0.11150 -0.18052 -0.12501 -0.22126 34 16 H 1S 0.15402 0.08947 -0.15306 -0.10278 -0.22760 6 7 8 9 10 O O O O O Eigenvalues -- -0.64367 -0.61394 -0.55265 -0.52877 -0.50813 1 1 C 1S -0.16410 0.00407 0.11728 0.00858 -0.02499 2 1PX -0.11780 0.31391 0.20615 -0.04360 -0.11096 3 1PY 0.16416 -0.00019 0.06491 0.06029 0.30169 4 1PZ 0.19080 -0.01226 0.25328 -0.44361 0.10591 5 2 H 1S -0.05867 0.16964 0.28164 -0.20093 -0.01246 6 3 H 1S -0.22965 0.08181 -0.06691 0.28337 -0.13606 7 4 C 1S 0.25452 0.01573 -0.14196 0.00066 0.00382 8 1PX 0.17413 0.18378 -0.06966 0.06678 0.46462 9 1PY 0.10003 0.36181 -0.11025 -0.01717 -0.04193 10 1PZ 0.06529 -0.01104 0.15680 -0.08699 -0.01309 11 5 H 1S 0.23657 0.27344 -0.17102 0.01766 0.16173 12 6 C 1S -0.25452 0.01573 0.14196 0.00072 0.00382 13 1PX 0.17416 -0.18383 -0.06963 -0.06681 -0.46461 14 1PY -0.09998 0.36179 0.11029 -0.01713 -0.04199 15 1PZ 0.06531 0.01099 0.15675 0.08706 0.01313 16 7 C 1S 0.16410 0.00408 -0.11728 0.00855 -0.02499 17 1PX -0.11776 -0.31391 0.20615 0.04374 0.11091 18 1PY -0.16418 -0.00023 -0.06491 0.06028 0.30170 19 1PZ 0.19086 0.01224 0.25311 0.44369 -0.10589 20 8 H 1S 0.05868 0.16968 -0.28156 -0.20102 -0.01249 21 9 H 1S -0.23657 0.27345 0.17101 0.01772 0.16173 22 10 H 1S 0.22968 0.08175 0.06684 0.28340 -0.13604 23 11 C 1S -0.13326 0.01384 0.12673 -0.00850 0.04561 24 1PX -0.06073 -0.12892 -0.14901 0.20591 0.30955 25 1PY 0.05468 -0.26608 -0.16447 -0.14201 0.02829 26 1PZ 0.29151 -0.03627 0.23894 0.26219 -0.05546 27 12 H 1S -0.02318 0.19010 0.25645 0.05756 -0.11953 28 13 H 1S -0.25369 0.03053 -0.11169 -0.17184 0.07834 29 14 C 1S 0.13325 0.01384 -0.12672 -0.00855 0.04562 30 1PX -0.06074 0.12894 -0.14898 -0.20592 -0.30955 31 1PY -0.05476 -0.26607 0.16444 -0.14195 0.02823 32 1PZ 0.29149 0.03625 0.23904 -0.26219 0.05547 33 15 H 1S 0.02319 0.19009 -0.25645 0.05750 -0.11951 34 16 H 1S 0.25368 0.03055 0.11173 -0.17185 0.07835 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41843 -0.41193 1 1 C 1S 0.01581 -0.01640 -0.09652 -0.01732 0.03028 2 1PX -0.04410 -0.01567 0.45968 -0.16650 -0.29116 3 1PY -0.32307 -0.09596 0.00644 -0.00887 -0.07681 4 1PZ -0.03177 0.35516 -0.04788 -0.24055 0.11498 5 2 H 1S -0.05386 0.12890 0.21931 -0.23909 -0.13721 6 3 H 1S 0.04744 -0.25455 0.09864 0.13989 -0.15143 7 4 C 1S -0.07104 0.03477 -0.04215 0.00512 0.02503 8 1PX 0.04371 0.03533 -0.00533 0.11851 0.23161 9 1PY 0.33650 0.07376 0.28149 -0.00759 -0.03066 10 1PZ -0.00849 0.26867 -0.01353 -0.06574 0.00291 11 5 H 1S 0.19567 0.07653 0.16568 0.05366 0.10154 12 6 C 1S -0.07103 -0.03480 0.04215 0.00512 0.02503 13 1PX -0.04376 0.03537 -0.00530 -0.11851 -0.23161 14 1PY 0.33651 -0.07361 -0.28148 -0.00761 -0.03078 15 1PZ 0.00836 0.26867 -0.01350 0.06572 -0.00288 16 7 C 1S 0.01580 0.01640 0.09651 -0.01734 0.03028 17 1PX 0.04415 -0.01569 0.45968 0.16647 0.29118 18 1PY -0.32307 0.09588 -0.00638 -0.00879 -0.07669 19 1PZ 0.03170 0.35515 -0.04791 0.24055 -0.11499 20 8 H 1S -0.05384 -0.12885 -0.21935 -0.23906 -0.13724 21 9 H 1S 0.19568 -0.07648 -0.16568 0.05365 0.10147 22 10 H 1S 0.04741 0.25456 -0.09859 0.13993 -0.15140 23 11 C 1S 0.06608 0.01047 0.04029 -0.03223 0.00505 24 1PX 0.09566 0.15580 -0.00826 -0.27678 -0.36210 25 1PY 0.39103 -0.03159 0.28866 0.04194 0.00609 26 1PZ 0.08585 -0.31736 0.03414 -0.38975 0.24512 27 12 H 1S -0.23250 -0.09846 -0.15573 -0.01615 0.20823 28 13 H 1S -0.02931 0.24707 -0.01025 0.29052 -0.23084 29 14 C 1S 0.06608 -0.01046 -0.04030 -0.03223 0.00506 30 1PX -0.09574 0.15579 -0.00818 0.27678 0.36211 31 1PY 0.39105 0.03170 -0.28865 0.04204 0.00623 32 1PZ -0.08573 -0.31732 0.03418 0.38976 -0.24512 33 15 H 1S -0.23254 0.09842 0.15571 -0.01624 0.20820 34 16 H 1S -0.02928 -0.24704 0.01031 0.29053 -0.23085 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34560 0.05574 0.15171 0.15377 1 1 C 1S -0.00211 -0.00038 0.00800 -0.01864 -0.11419 2 1PX 0.00722 -0.01550 -0.00962 0.01673 0.23307 3 1PY -0.38138 -0.00596 -0.01534 0.47153 0.17694 4 1PZ -0.03446 -0.21403 -0.01015 -0.06421 -0.06432 5 2 H 1S -0.04335 -0.13321 -0.08200 -0.01068 -0.13892 6 3 H 1S 0.06512 0.18922 0.11215 0.00751 -0.03374 7 4 C 1S -0.00561 0.00023 0.00088 -0.09779 0.01322 8 1PX -0.02674 0.03991 0.04913 -0.10131 0.11267 9 1PY 0.33266 0.00759 -0.00013 0.27048 -0.02589 10 1PZ -0.03186 0.62641 0.68991 0.03730 0.00043 11 5 H 1S 0.24167 0.00384 0.00201 -0.15880 -0.07885 12 6 C 1S 0.00561 -0.00022 0.00088 -0.09779 -0.01330 13 1PX -0.02664 0.03991 -0.04913 0.10118 0.11276 14 1PY -0.33268 -0.00751 -0.00021 0.27048 0.02616 15 1PZ -0.03182 0.62642 -0.68991 -0.03734 0.00041 16 7 C 1S 0.00210 0.00038 0.00800 -0.01876 0.11414 17 1PX 0.00707 -0.01551 0.00963 -0.01701 0.23301 18 1PY 0.38143 0.00594 -0.01535 0.47174 -0.17642 19 1PZ -0.03447 -0.21401 0.01014 0.06429 -0.06428 20 8 H 1S 0.04341 0.13318 -0.08198 -0.01082 0.13891 21 9 H 1S -0.24170 -0.00384 0.00201 -0.15887 0.07868 22 10 H 1S -0.06512 -0.18922 0.11216 0.00748 0.03372 23 11 C 1S -0.01654 0.00369 -0.02056 0.11113 0.05667 24 1PX 0.00515 -0.04034 0.01801 -0.13146 0.54874 25 1PY -0.33763 0.03788 -0.03033 0.30832 -0.19242 26 1PZ 0.04188 0.04005 -0.01118 0.08389 0.09609 27 12 H 1S 0.24246 -0.00106 -0.00175 0.14608 0.08006 28 13 H 1S -0.03863 -0.04044 0.00443 0.00867 0.00175 29 14 C 1S 0.01655 -0.00368 -0.02055 0.11119 -0.05653 30 1PX 0.00498 -0.04033 -0.01799 0.13085 0.54886 31 1PY 0.33760 -0.03785 -0.03031 0.30814 0.19282 32 1PZ 0.04191 0.04006 0.01117 -0.08394 0.09601 33 15 H 1S -0.24249 0.00103 -0.00176 0.14615 -0.07991 34 16 H 1S 0.03861 0.04046 0.00443 0.00867 -0.00174 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20904 0.21340 1 1 C 1S -0.01149 0.25468 0.14203 0.01934 0.01419 2 1PX -0.04347 -0.40702 -0.26200 -0.17434 -0.15906 3 1PY 0.43485 0.04376 0.12540 -0.04998 -0.01449 4 1PZ -0.08176 0.14253 0.14927 -0.26787 -0.38560 5 2 H 1S 0.07350 0.06485 -0.00765 0.29034 0.34296 6 3 H 1S -0.00859 0.10251 0.16311 -0.22883 -0.33438 7 4 C 1S -0.17036 -0.16444 -0.10559 0.05471 -0.03615 8 1PX -0.17954 -0.12859 -0.29057 -0.17635 -0.01756 9 1PY 0.22481 0.28727 0.15667 -0.03088 0.01965 10 1PZ 0.02115 -0.02399 0.00928 0.03870 0.08692 11 5 H 1S 0.05041 -0.05808 0.13514 0.07795 0.02204 12 6 C 1S 0.17028 -0.16453 0.10556 -0.05471 -0.03600 13 1PX -0.17945 0.12867 -0.29053 -0.17637 0.01790 14 1PY -0.22469 0.28741 -0.15666 0.03092 0.01954 15 1PZ 0.02120 0.02395 0.00929 0.03857 -0.08698 16 7 C 1S 0.01159 0.25470 -0.14199 -0.01931 0.01419 17 1PX -0.04323 0.40706 -0.26191 -0.17422 0.15934 18 1PY -0.43482 0.04401 -0.12541 0.04995 -0.01455 19 1PZ -0.08182 -0.14262 0.14931 -0.26732 0.38594 20 8 H 1S -0.07347 0.06489 0.00765 -0.28991 0.34335 21 9 H 1S -0.05045 -0.05804 -0.13514 -0.07801 0.02218 22 10 H 1S 0.00864 0.10254 -0.16310 0.22837 -0.33469 23 11 C 1S -0.20444 -0.12853 0.19089 0.10853 -0.02828 24 1PX -0.07806 0.12109 0.18688 0.21424 -0.07822 25 1PY -0.25413 -0.23918 0.08553 0.21043 -0.07354 26 1PZ -0.23643 -0.11061 0.29497 -0.10254 0.15210 27 12 H 1S -0.03365 -0.01093 -0.09414 0.23162 -0.12345 28 13 H 1S -0.11204 -0.03991 0.18309 -0.22300 0.18757 29 14 C 1S 0.20439 -0.12862 -0.19091 -0.10854 -0.02813 30 1PX -0.07814 -0.12096 0.18688 0.21443 0.07793 31 1PY 0.25406 -0.23929 -0.08556 -0.21054 -0.07323 32 1PZ -0.23635 0.11066 0.29497 -0.10288 -0.15195 33 15 H 1S 0.03365 -0.01096 0.09416 -0.23192 -0.12313 34 16 H 1S 0.11203 -0.03992 -0.18309 0.22334 0.18724 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22837 0.23395 0.23762 1 1 C 1S -0.12636 0.04596 0.28336 -0.06860 -0.03459 2 1PX -0.11459 0.02570 0.01741 -0.02595 -0.19942 3 1PY -0.02092 0.04425 0.01988 0.15813 0.03651 4 1PZ -0.08104 0.31904 -0.08076 0.14711 -0.01513 5 2 H 1S 0.21517 -0.23389 -0.16125 -0.03309 0.16127 6 3 H 1S 0.03800 0.25081 -0.25765 0.18210 0.06376 7 4 C 1S -0.14898 -0.04731 -0.43908 -0.23769 -0.07825 8 1PX -0.10286 -0.01374 0.26849 -0.19613 0.32202 9 1PY -0.15992 0.02593 -0.01148 -0.16105 0.32292 10 1PZ 0.02453 -0.02542 -0.01022 -0.01095 -0.01677 11 5 H 1S 0.28715 0.02373 0.21001 0.36674 -0.32563 12 6 C 1S -0.14901 0.04726 0.43909 -0.23765 0.07821 13 1PX 0.10282 -0.01369 0.26849 0.19614 0.32210 14 1PY -0.15990 -0.02596 0.01152 -0.16094 -0.32291 15 1PZ -0.02450 -0.02541 -0.01022 0.01097 -0.01672 16 7 C 1S -0.12633 -0.04594 -0.28332 -0.06862 0.03453 17 1PX 0.11456 0.02577 0.01736 0.02595 -0.19941 18 1PY -0.02089 -0.04421 -0.01989 0.15815 -0.03650 19 1PZ 0.08095 0.31899 -0.08078 -0.14720 -0.01520 20 8 H 1S 0.21508 0.23385 0.16120 -0.03308 -0.16130 21 9 H 1S 0.28714 -0.02365 -0.21002 0.36665 0.32569 22 10 H 1S 0.03803 -0.25079 0.25762 0.18220 -0.06362 23 11 C 1S -0.12865 0.01843 0.05140 0.03217 -0.14527 24 1PX 0.14943 0.07350 -0.01643 -0.13682 0.03994 25 1PY 0.21206 0.23737 0.08461 -0.07591 0.14671 26 1PZ -0.18863 -0.25264 0.02688 0.23820 0.06362 27 12 H 1S 0.37423 0.27132 0.00197 -0.19455 0.19170 28 13 H 1S -0.12408 -0.26833 -0.01036 0.19540 0.14803 29 14 C 1S -0.12868 -0.01843 -0.05142 0.03211 0.14531 30 1PX -0.14937 0.07357 -0.01647 0.13680 0.03999 31 1PY 0.21194 -0.23735 -0.08458 -0.07575 -0.14674 32 1PZ 0.18860 -0.25277 0.02693 -0.23815 0.06357 33 15 H 1S 0.37413 -0.27139 -0.00189 -0.19440 -0.19176 34 16 H 1S -0.12398 0.26841 0.01031 0.19538 -0.14803 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24413 0.24682 1 1 C 1S 0.37877 -0.10753 0.07019 -0.30935 2 1PX 0.18812 0.06589 0.03341 -0.17654 3 1PY 0.04363 0.05305 -0.08490 -0.02557 4 1PZ -0.09198 -0.01181 0.09182 0.05249 5 2 H 1S -0.30972 0.03063 -0.10587 0.25762 6 3 H 1S -0.34382 0.04472 -0.00532 0.25729 7 4 C 1S -0.14762 -0.06202 0.04992 -0.23646 8 1PX -0.14477 -0.09689 0.04297 0.23025 9 1PY -0.02931 -0.23140 0.03665 -0.20097 10 1PZ 0.02342 0.01043 -0.02338 -0.01839 11 5 H 1S 0.18923 0.24419 -0.07381 0.18788 12 6 C 1S -0.14771 0.06198 0.04993 0.23644 13 1PX 0.14473 -0.09688 -0.04298 0.23024 14 1PY -0.02938 0.23137 0.03673 0.20100 15 1PZ -0.02341 0.01040 0.02339 -0.01842 16 7 C 1S 0.37874 0.10752 0.07026 0.30943 17 1PX -0.18810 0.06592 -0.03339 -0.17658 18 1PY 0.04360 -0.05299 -0.08492 0.02555 19 1PZ 0.09198 -0.01177 -0.09183 0.05253 20 8 H 1S -0.30973 -0.03059 -0.10590 -0.25771 21 9 H 1S 0.18933 -0.24414 -0.07387 -0.18786 22 10 H 1S -0.34377 -0.04473 -0.00535 -0.25735 23 11 C 1S -0.00631 -0.38462 -0.36167 0.11613 24 1PX 0.05952 0.00724 0.12249 0.05380 25 1PY -0.01816 0.10891 0.09233 -0.10916 26 1PZ -0.08640 0.07676 0.25045 -0.03901 27 12 H 1S 0.04495 0.29735 0.25486 -0.10299 28 13 H 1S -0.05729 0.31208 0.41659 -0.10826 29 14 C 1S -0.00627 0.38477 -0.36149 -0.11612 30 1PX -0.05952 0.00731 -0.12251 0.05377 31 1PY -0.01821 -0.10898 0.09232 0.10917 32 1PZ 0.08640 0.07684 -0.25039 -0.03897 33 15 H 1S 0.04491 -0.29747 0.25474 0.10300 34 16 H 1S -0.05731 -0.31224 0.41643 0.10824 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.04522 1.05373 3 1PY -0.00928 0.00679 0.98993 4 1PZ -0.01067 0.02101 0.01997 1.13077 5 2 H 1S 0.50839 0.66912 0.08178 0.50377 0.86746 6 3 H 1S 0.50233 0.25398 -0.10176 -0.79626 0.02184 7 4 C 1S 0.23081 -0.28237 0.39317 0.03086 -0.00584 8 1PX 0.21613 -0.15611 0.34604 0.03043 0.00458 9 1PY -0.37395 0.38495 -0.46651 -0.04554 0.00487 10 1PZ -0.01536 0.02506 -0.02608 0.14617 0.02945 11 5 H 1S -0.02031 0.01854 -0.02248 -0.00531 -0.00879 12 6 C 1S 0.00064 0.00968 -0.00126 0.00111 0.02908 13 1PX -0.00822 0.02025 -0.02485 -0.00461 0.03369 14 1PY 0.00950 0.00431 0.01302 0.00014 0.00073 15 1PZ 0.00393 -0.01091 -0.00428 -0.07086 -0.08186 16 7 C 1S -0.01993 0.02068 -0.00822 -0.00413 0.00648 17 1PX -0.02068 0.02056 -0.00835 -0.00450 0.00512 18 1PY -0.00822 0.00836 -0.02740 0.00057 -0.00095 19 1PZ 0.00414 -0.00451 -0.00057 0.00469 0.00317 20 8 H 1S 0.00648 -0.00512 -0.00095 -0.00317 -0.00072 21 9 H 1S 0.04600 -0.05110 0.06769 0.00575 -0.00800 22 10 H 1S 0.00073 -0.00044 0.00324 0.00865 0.01107 23 11 C 1S -0.00373 0.00568 0.00299 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0.86797 12 6 C 1S -0.01954 1.10973 13 1PX -0.01719 -0.04116 0.99958 14 1PY 0.00672 0.04518 -0.03500 1.02897 15 1PZ 0.00172 0.00066 -0.00119 0.00288 1.01836 16 7 C 1S 0.04600 0.23080 -0.21608 -0.37397 0.01540 17 1PX 0.05109 0.28231 -0.15600 -0.38489 0.02510 18 1PY 0.06769 0.39321 -0.34600 -0.46662 0.02616 19 1PZ -0.00576 -0.03091 0.03047 0.04563 0.14616 20 8 H 1S -0.00801 -0.00584 -0.00458 0.00487 -0.02944 21 9 H 1S -0.01712 0.56867 -0.41792 0.68298 0.03004 22 10 H 1S -0.00384 -0.00015 0.00176 0.00215 0.04106 23 11 C 1S 0.00915 -0.00004 -0.00431 0.00578 -0.00311 24 1PX 0.00195 -0.00662 0.01039 -0.01065 -0.00757 25 1PY 0.00383 -0.00628 0.01221 0.01735 -0.00775 26 1PZ 0.00498 0.00628 -0.00396 0.00013 -0.00845 27 12 H 1S 0.00894 0.03627 -0.02945 -0.04841 -0.00416 28 13 H 1S -0.00045 -0.00161 0.00379 0.00191 0.00794 29 14 C 1S 0.03288 -0.02270 -0.00740 0.01465 -0.01528 30 1PX 0.03021 0.00672 -0.02200 -0.01605 -0.01366 31 1PY 0.05194 -0.01596 -0.01602 0.00095 -0.01871 32 1PZ -0.01595 0.01129 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0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 0.86094 7 4 C 1S 0.00000 1.10973 8 1PX 0.00000 0.00000 0.99957 9 1PY 0.00000 0.00000 0.00000 1.02898 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 0.86797 12 6 C 1S 0.00000 1.10973 13 1PX 0.00000 0.00000 0.99958 14 1PY 0.00000 0.00000 0.00000 1.02897 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 1.08177 17 1PX 0.00000 1.05374 18 1PY 0.00000 0.00000 0.98993 19 1PZ 0.00000 0.00000 0.00000 1.13076 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86747 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 0.86797 22 10 H 1S 0.00000 0.86094 23 11 C 1S 0.00000 0.00000 1.08549 24 1PX 0.00000 0.00000 0.00000 1.00755 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03963 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 1.11259 27 12 H 1S 0.00000 0.87796 28 13 H 1S 0.00000 0.00000 0.86756 29 14 C 1S 0.00000 0.00000 0.00000 1.08549 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00757 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 1.03961 32 1PZ 0.00000 1.11260 33 15 H 1S 0.00000 0.00000 0.87796 34 16 H 1S 0.00000 0.00000 0.00000 0.86756 Gross orbital populations: 1 1 1 C 1S 1.08176 2 1PX 1.05373 3 1PY 0.98993 4 1PZ 1.13077 5 2 H 1S 0.86746 6 3 H 1S 0.86094 7 4 C 1S 1.10973 8 1PX 0.99957 9 1PY 1.02898 10 1PZ 1.01836 11 5 H 1S 0.86797 12 6 C 1S 1.10973 13 1PX 0.99958 14 1PY 1.02897 15 1PZ 1.01836 16 7 C 1S 1.08177 17 1PX 1.05374 18 1PY 0.98993 19 1PZ 1.13076 20 8 H 1S 0.86747 21 9 H 1S 0.86797 22 10 H 1S 0.86094 23 11 C 1S 1.08549 24 1PX 1.00755 25 1PY 1.03963 26 1PZ 1.11259 27 12 H 1S 0.87796 28 13 H 1S 0.86756 29 14 C 1S 1.08549 30 1PX 1.00757 31 1PY 1.03961 32 1PZ 1.11260 33 15 H 1S 0.87796 34 16 H 1S 0.86756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256190 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867464 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.860942 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156643 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867974 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156644 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 4.256192 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867466 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867974 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860939 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245263 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877963 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 C 0.000000 0.000000 0.000000 0.000000 8 H 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 0.867557 0.000000 0.000000 0.000000 14 C 0.000000 4.245266 0.000000 0.000000 15 H 0.000000 0.000000 0.877963 0.000000 16 H 0.000000 0.000000 0.000000 0.867561 Mulliken charges: 1 1 C -0.256190 2 H 0.132536 3 H 0.139058 4 C -0.156643 5 H 0.132026 6 C -0.156644 7 C -0.256192 8 H 0.132534 9 H 0.132026 10 H 0.139061 11 C -0.245263 12 H 0.122037 13 H 0.132443 14 C -0.245266 15 H 0.122037 16 H 0.132439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015404 4 C -0.024617 6 C -0.024617 7 C 0.015403 11 C 0.009217 14 C 0.009210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.3719 Z= 0.0001 Tot= 0.3719 N-N= 1.464412407639D+02 E-N=-2.509574442171D+02 KE=-2.116771827681D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074182 -1.102620 2 O -0.949924 -0.977657 3 O -0.943728 -0.961587 4 O -0.789552 -0.800006 5 O -0.765558 -0.783389 6 O -0.643667 -0.666758 7 O -0.613939 -0.609340 8 O -0.552654 -0.577858 9 O -0.528767 -0.535121 10 O -0.508132 -0.473787 11 O -0.486568 -0.479532 12 O -0.478255 -0.493964 13 O -0.472665 -0.473750 14 O -0.418427 -0.440332 15 O -0.411934 -0.427152 16 O -0.401296 -0.410097 17 O -0.345596 -0.370908 18 V 0.055739 -0.251852 19 V 0.151706 -0.185181 20 V 0.153769 -0.180236 21 V 0.169452 -0.180535 22 V 0.173647 -0.189196 23 V 0.182564 -0.194473 24 V 0.209044 -0.223867 25 V 0.213396 -0.229221 26 V 0.218694 -0.234944 27 V 0.224112 -0.217975 28 V 0.228369 -0.225515 29 V 0.233952 -0.211886 30 V 0.237616 -0.187452 31 V 0.239423 -0.235693 32 V 0.241699 -0.235138 33 V 0.244134 -0.229698 34 V 0.246818 -0.202481 Total kinetic energy from orbitals=-2.116771827681D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C6H10|LLT15|21-Oct-2017|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,-0.0404359221,1.4992536461,- 0.0338182143|H,-0.2153405285,2.3985777478,0.5891058172|H,0.1723603637, 1.8738973207,-1.0573169056|C,-1.2816649149,0.6568346185,-0.0807119682| H,-2.2091303155,1.2129892723,-0.2045762439|C,-1.2692541357,-0.67748208 87,0.002350649|C,-0.0156431756,-1.4824654896,0.1839640565|H,-0.0477473 974,-2.3850180378,-0.4577120156|H,-2.1868301739,-1.2613192108,-0.04277 10682|H,0.0189235534,-1.8531412157,1.2301914357|C,1.2538522941,-0.6724 073839,-0.1243508003|H,2.145629679,-1.2085795555,0.2467309349|H,1.3784 022156,-0.5822448881,-1.220671909|C,1.1756034437,0.7264601201,0.501807 6227|H,2.1035598665,1.2899091969,0.2971595767|H,1.1019377077,0.6370782 178,1.6027858923||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMS D=2.191e-009|RMSF=2.529e-006|Dipole=0.1456721,0.0022252,0.0133557|PG=C 01 [X(C6H10)]||@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 21 13:38:16 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\product_q1_llt15_freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0404359221,1.4992536461,-0.0338182143 H,0,-0.2153405285,2.3985777478,0.5891058172 H,0,0.1723603637,1.8738973207,-1.0573169056 C,0,-1.2816649149,0.6568346185,-0.0807119682 H,0,-2.2091303155,1.2129892723,-0.2045762439 C,0,-1.2692541357,-0.6774820887,0.002350649 C,0,-0.0156431756,-1.4824654896,0.1839640565 H,0,-0.0477473974,-2.3850180378,-0.4577120156 H,0,-2.1868301739,-1.2613192108,-0.0427710682 H,0,0.0189235534,-1.8531412157,1.2301914357 C,0,1.2538522941,-0.6724073839,-0.1243508003 H,0,2.145629679,-1.2085795555,0.2467309349 H,0,1.3784022156,-0.5822448881,-1.220671909 C,0,1.1756034437,0.7264601201,0.5018076227 H,0,2.1035598665,1.2899091969,0.2971595767 H,0,1.1019377077,0.6370782178,1.6027858923 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1079 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1105 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5008 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5372 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0885 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.337 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.5008 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.0885 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1079 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.1105 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.5372 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1047 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1071 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5346 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1047 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1071 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9389 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0376 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.6985 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6051 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.8264 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 112.5168 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 114.9254 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 123.4062 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 121.6618 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 123.406 calculate D2E/DX2 analytically ! ! A11 A(4,6,9) 121.6619 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 114.9256 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 110.0391 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 108.6047 calculate D2E/DX2 analytically ! ! A15 A(6,7,11) 112.5137 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 105.9411 calculate D2E/DX2 analytically ! ! A17 A(8,7,11) 109.699 calculate D2E/DX2 analytically ! ! A18 A(10,7,11) 109.8259 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 110.0919 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 109.54 calculate D2E/DX2 analytically ! ! A21 A(7,11,14) 110.8804 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.341 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 110.2742 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.607 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 110.8813 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 110.0927 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 109.5415 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 110.2733 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.6079 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.3378 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 42.3453 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -138.5727 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -73.1985 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 105.8835 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 165.0011 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -15.9169 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 167.0498 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -70.6443 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 45.9502 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -76.901 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 45.4049 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 161.9994 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) 44.2034 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 166.5094 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -76.8961 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 1.4745 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,9) -179.504 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -179.5036 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,9) -0.4821 calculate D2E/DX2 analytically ! ! D20 D(4,6,7,8) -138.5863 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,10) 105.8667 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,11) -15.9308 calculate D2E/DX2 analytically ! ! D23 D(9,6,7,8) 42.332 calculate D2E/DX2 analytically ! ! D24 D(9,6,7,10) -73.2149 calculate D2E/DX2 analytically ! ! D25 D(9,6,7,11) 164.9875 calculate D2E/DX2 analytically ! ! D26 D(6,7,11,12) 166.5227 calculate D2E/DX2 analytically ! ! D27 D(6,7,11,13) -76.8802 calculate D2E/DX2 analytically ! ! D28 D(6,7,11,14) 44.2168 calculate D2E/DX2 analytically ! ! D29 D(8,7,11,12) -70.6307 calculate D2E/DX2 analytically ! ! D30 D(8,7,11,13) 45.9664 calculate D2E/DX2 analytically ! ! D31 D(8,7,11,14) 167.0633 calculate D2E/DX2 analytically ! ! D32 D(10,7,11,12) 45.4211 calculate D2E/DX2 analytically ! ! D33 D(10,7,11,13) 162.0182 calculate D2E/DX2 analytically ! ! D34 D(10,7,11,14) -76.8848 calculate D2E/DX2 analytically ! ! D35 D(7,11,14,1) -59.3099 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,15) 178.4895 calculate D2E/DX2 analytically ! ! D37 D(7,11,14,16) 61.7505 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 178.4903 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 56.2897 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -60.4493 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) 61.7475 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -60.4531 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -177.1921 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040436 1.499254 -0.033818 2 1 0 -0.215341 2.398578 0.589106 3 1 0 0.172360 1.873897 -1.057317 4 6 0 -1.281665 0.656835 -0.080712 5 1 0 -2.209130 1.212989 -0.204576 6 6 0 -1.269254 -0.677482 0.002351 7 6 0 -0.015643 -1.482465 0.183964 8 1 0 -0.047747 -2.385018 -0.457712 9 1 0 -2.186830 -1.261319 -0.042771 10 1 0 0.018924 -1.853141 1.230191 11 6 0 1.253852 -0.672407 -0.124351 12 1 0 2.145630 -1.208580 0.246731 13 1 0 1.378402 -0.582245 -1.220672 14 6 0 1.175603 0.726460 0.501808 15 1 0 2.103560 1.289909 0.297160 16 1 0 1.101938 0.637078 1.602786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107885 0.000000 3 H 1.110491 1.770963 0.000000 4 C 1.500839 2.149273 2.132883 0.000000 5 H 2.194161 2.451683 2.614472 1.088505 0.000000 6 C 2.499896 3.304113 3.116197 1.336957 2.121336 7 C 2.989765 3.907239 3.583475 2.499894 3.496831 8 H 3.907340 4.899664 4.306545 3.304171 4.204915 9 H 3.496834 4.204865 4.052736 2.121339 2.479694 10 H 3.583266 4.306157 4.375735 3.116084 4.052646 11 C 2.529721 3.478289 2.919541 2.863151 3.943781 12 H 3.491411 4.324695 3.885357 3.915781 5.003160 13 H 2.784665 3.834138 2.741141 3.148140 4.138322 14 C 1.537159 2.176769 2.180362 2.526330 3.491720 15 H 2.179470 2.586828 2.430058 3.464580 4.342459 16 H 2.174129 2.421910 3.077334 2.918239 3.815941 6 7 8 9 10 6 C 0.000000 7 C 1.500840 0.000000 8 H 2.149283 1.107872 0.000000 9 H 1.088507 2.194167 2.451642 0.000000 10 H 2.132878 1.110490 1.770976 2.614581 0.000000 11 C 2.526291 1.537163 2.176770 3.491671 2.180359 12 H 3.464566 2.179462 2.586726 4.342442 2.430130 13 H 2.918037 2.174112 2.421983 3.815688 3.077351 14 C 2.863187 2.529713 3.478299 3.943830 2.919383 15 H 3.915790 3.491403 4.324702 5.003176 3.885231 16 H 3.148335 2.784692 3.834122 4.138570 2.740974 11 12 13 14 15 11 C 0.000000 12 H 1.104739 0.000000 13 H 1.107051 1.770368 0.000000 14 C 1.534610 2.179540 2.172734 0.000000 15 H 2.179532 2.499352 2.516868 1.104744 0.000000 16 H 2.172748 2.516869 3.087895 1.107054 1.770338 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 1.490499 0.054374 -0.114330 2 1 0 2.394480 0.158385 0.517658 3 1 0 1.858402 -0.069804 -1.154723 4 6 0 0.666943 1.307101 -0.043982 5 1 0 1.236749 2.233622 -0.085499 6 6 0 -0.667120 1.307016 0.043938 7 6 0 -1.490500 0.054181 0.114441 8 1 0 -2.394618 0.158052 -0.517352 9 1 0 -1.237053 2.233467 0.085347 10 1 0 -1.858129 -0.070077 1.154920 11 6 0 -0.700931 -1.193837 -0.312057 12 1 0 -1.249378 -2.107651 -0.021196 13 1 0 -0.616375 -1.219279 -1.415580 14 6 0 0.701071 -1.193793 0.311978 15 1 0 1.249617 -2.107512 0.020993 16 1 0 0.616536 -1.219454 1.415502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111284 4.5413472 2.5447093 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.816634443937 0.102752016900 -0.216053313749 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 4.524911408081 0.299303920389 0.978231912467 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 3.511870005176 -0.131911211858 -2.182110569081 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 1.260339755786 2.470063309340 -0.083113970192 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 2.337116295128 4.220933387156 -0.161570374672 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 -1.260674243677 2.469902947881 0.083031572684 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 C7 Shell 7 SP 6 bf 16 - 19 -2.816637683178 0.102387365449 0.216262247953 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 H8 Shell 8 S 6 bf 20 - 20 -4.525171764183 0.298674302379 -0.977654077186 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 H9 Shell 9 S 6 bf 21 - 21 -2.337690457350 4.220640052156 0.161281683918 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 -3.511355830079 -0.132426436066 2.182482028343 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 -1.324566778791 -2.256025757288 -0.589701343099 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 -2.360983021826 -3.982882427190 -0.040055544361 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 -1.164779551301 -2.304103392158 -2.675059280888 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 1.324831989689 -2.255941924059 0.589553621117 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 2.361434273089 -3.982621317328 0.039670419294 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 1.165083740670 -2.304434626825 2.674910913876 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 146.4412407639 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\product_q1_llt15_freq.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) = -0.618508443895E-02 A.U. after 2 cycles NFock= 1 Conv=0.32D-09 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.42D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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 -- -1.07418 -0.94992 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07418 -0.94992 -0.94373 -0.78955 -0.76556 1 1 C 1S 0.35175 0.47039 0.01435 0.37328 0.06235 2 1PX -0.09827 0.01247 -0.01794 0.14533 0.01421 3 1PY -0.01020 0.00211 0.18625 0.02903 0.26157 4 1PZ 0.01704 0.01384 -0.01430 -0.02717 -0.08789 5 2 H 1S 0.12827 0.22265 0.00406 0.22803 0.01977 6 3 H 1S 0.13932 0.20671 -0.00150 0.20596 0.06218 7 4 C 1S 0.33878 0.20507 0.45367 -0.18041 0.25644 8 1PX -0.06329 0.16365 -0.13821 0.22764 0.18874 9 1PY -0.09561 -0.08121 0.05782 -0.17468 0.01225 10 1PZ 0.00420 -0.00983 0.00669 -0.01882 -0.04219 11 5 H 1S 0.10639 0.10337 0.19805 -0.09726 0.18343 12 6 C 1S 0.33878 -0.20505 0.45367 -0.18040 -0.25646 13 1PX 0.06330 0.16364 0.13820 -0.22762 0.18872 14 1PY -0.09560 0.08124 0.05784 -0.17471 -0.01225 15 1PZ -0.00419 -0.00984 -0.00669 0.01886 -0.04220 16 7 C 1S 0.35176 -0.47038 0.01436 0.37329 -0.06234 17 1PX 0.09827 0.01246 0.01792 -0.14533 0.01423 18 1PY -0.01018 -0.00211 0.18625 0.02902 -0.26156 19 1PZ -0.01706 0.01385 0.01430 0.02720 -0.08790 20 8 H 1S 0.12827 -0.22265 0.00406 0.22803 -0.01977 21 9 H 1S 0.10639 -0.10336 0.19805 -0.09725 -0.18344 22 10 H 1S 0.13933 -0.20670 -0.00150 0.20596 -0.06218 23 11 C 1S 0.37251 -0.22644 -0.36346 -0.20708 0.36621 24 1PX 0.04600 0.15030 -0.06395 -0.15561 -0.16481 25 1PY 0.07606 -0.07419 0.06412 0.15981 -0.05114 26 1PZ 0.04220 -0.00837 -0.02667 0.00498 -0.11791 27 12 H 1S 0.13758 -0.11150 -0.18051 -0.12501 0.22126 28 13 H 1S 0.15403 -0.08947 -0.15305 -0.10279 0.22759 29 14 C 1S 0.37250 0.22644 -0.36347 -0.20707 -0.36621 30 1PX -0.04601 0.15030 0.06394 0.15559 -0.16482 31 1PY 0.07605 0.07421 0.06412 0.15983 0.05114 32 1PZ -0.04219 -0.00836 0.02667 -0.00494 -0.11791 33 15 H 1S 0.13758 0.11150 -0.18052 -0.12501 -0.22126 34 16 H 1S 0.15402 0.08947 -0.15306 -0.10278 -0.22760 6 7 8 9 10 O O O O O Eigenvalues -- -0.64367 -0.61394 -0.55265 -0.52877 -0.50813 1 1 C 1S -0.16410 0.00407 0.11728 0.00858 -0.02499 2 1PX -0.11780 0.31391 0.20615 -0.04360 -0.11096 3 1PY 0.16416 -0.00019 0.06491 0.06029 0.30169 4 1PZ 0.19080 -0.01226 0.25328 -0.44361 0.10591 5 2 H 1S -0.05867 0.16964 0.28164 -0.20093 -0.01246 6 3 H 1S -0.22965 0.08181 -0.06691 0.28337 -0.13606 7 4 C 1S 0.25452 0.01573 -0.14196 0.00066 0.00382 8 1PX 0.17413 0.18378 -0.06966 0.06678 0.46462 9 1PY 0.10003 0.36181 -0.11025 -0.01717 -0.04193 10 1PZ 0.06529 -0.01104 0.15680 -0.08699 -0.01309 11 5 H 1S 0.23657 0.27344 -0.17102 0.01766 0.16173 12 6 C 1S -0.25452 0.01573 0.14196 0.00072 0.00382 13 1PX 0.17416 -0.18383 -0.06963 -0.06681 -0.46461 14 1PY -0.09998 0.36179 0.11029 -0.01713 -0.04199 15 1PZ 0.06531 0.01099 0.15675 0.08706 0.01313 16 7 C 1S 0.16410 0.00408 -0.11728 0.00855 -0.02499 17 1PX -0.11776 -0.31391 0.20615 0.04374 0.11091 18 1PY -0.16418 -0.00023 -0.06491 0.06028 0.30170 19 1PZ 0.19086 0.01224 0.25311 0.44369 -0.10589 20 8 H 1S 0.05868 0.16968 -0.28156 -0.20102 -0.01249 21 9 H 1S -0.23657 0.27345 0.17101 0.01772 0.16173 22 10 H 1S 0.22968 0.08175 0.06684 0.28340 -0.13604 23 11 C 1S -0.13326 0.01384 0.12673 -0.00850 0.04561 24 1PX -0.06073 -0.12892 -0.14901 0.20591 0.30955 25 1PY 0.05468 -0.26608 -0.16447 -0.14201 0.02829 26 1PZ 0.29151 -0.03627 0.23894 0.26219 -0.05546 27 12 H 1S -0.02318 0.19010 0.25645 0.05756 -0.11953 28 13 H 1S -0.25369 0.03053 -0.11169 -0.17184 0.07834 29 14 C 1S 0.13325 0.01384 -0.12672 -0.00855 0.04562 30 1PX -0.06074 0.12894 -0.14898 -0.20592 -0.30955 31 1PY -0.05476 -0.26607 0.16444 -0.14195 0.02823 32 1PZ 0.29149 0.03625 0.23904 -0.26219 0.05547 33 15 H 1S 0.02319 0.19009 -0.25645 0.05750 -0.11951 34 16 H 1S 0.25368 0.03055 0.11173 -0.17185 0.07835 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41843 -0.41193 1 1 C 1S 0.01581 -0.01640 -0.09652 -0.01732 0.03028 2 1PX -0.04410 -0.01567 0.45968 -0.16650 -0.29116 3 1PY -0.32307 -0.09596 0.00644 -0.00887 -0.07681 4 1PZ -0.03177 0.35516 -0.04788 -0.24055 0.11498 5 2 H 1S -0.05386 0.12890 0.21931 -0.23909 -0.13721 6 3 H 1S 0.04744 -0.25455 0.09864 0.13989 -0.15143 7 4 C 1S -0.07104 0.03477 -0.04215 0.00512 0.02503 8 1PX 0.04371 0.03533 -0.00533 0.11851 0.23161 9 1PY 0.33650 0.07376 0.28149 -0.00759 -0.03066 10 1PZ -0.00849 0.26867 -0.01353 -0.06574 0.00291 11 5 H 1S 0.19567 0.07653 0.16568 0.05366 0.10154 12 6 C 1S -0.07103 -0.03480 0.04215 0.00512 0.02503 13 1PX -0.04376 0.03537 -0.00530 -0.11851 -0.23161 14 1PY 0.33651 -0.07361 -0.28148 -0.00761 -0.03078 15 1PZ 0.00836 0.26867 -0.01350 0.06572 -0.00288 16 7 C 1S 0.01580 0.01640 0.09651 -0.01734 0.03028 17 1PX 0.04415 -0.01569 0.45968 0.16647 0.29118 18 1PY -0.32307 0.09588 -0.00638 -0.00879 -0.07669 19 1PZ 0.03170 0.35515 -0.04791 0.24055 -0.11499 20 8 H 1S -0.05384 -0.12885 -0.21935 -0.23906 -0.13724 21 9 H 1S 0.19568 -0.07648 -0.16568 0.05365 0.10147 22 10 H 1S 0.04741 0.25456 -0.09859 0.13993 -0.15140 23 11 C 1S 0.06608 0.01047 0.04029 -0.03223 0.00505 24 1PX 0.09566 0.15580 -0.00826 -0.27678 -0.36210 25 1PY 0.39103 -0.03159 0.28866 0.04194 0.00609 26 1PZ 0.08585 -0.31736 0.03414 -0.38975 0.24512 27 12 H 1S -0.23250 -0.09846 -0.15573 -0.01615 0.20823 28 13 H 1S -0.02931 0.24707 -0.01025 0.29052 -0.23084 29 14 C 1S 0.06608 -0.01046 -0.04030 -0.03223 0.00506 30 1PX -0.09574 0.15579 -0.00818 0.27678 0.36211 31 1PY 0.39105 0.03170 -0.28865 0.04204 0.00623 32 1PZ -0.08573 -0.31732 0.03418 0.38976 -0.24512 33 15 H 1S -0.23254 0.09842 0.15571 -0.01624 0.20820 34 16 H 1S -0.02928 -0.24704 0.01031 0.29053 -0.23085 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34560 0.05574 0.15171 0.15377 1 1 C 1S -0.00211 -0.00038 0.00800 -0.01864 -0.11419 2 1PX 0.00722 -0.01550 -0.00962 0.01673 0.23307 3 1PY -0.38138 -0.00596 -0.01534 0.47153 0.17694 4 1PZ -0.03446 -0.21403 -0.01015 -0.06421 -0.06432 5 2 H 1S -0.04335 -0.13321 -0.08200 -0.01068 -0.13892 6 3 H 1S 0.06512 0.18922 0.11215 0.00751 -0.03374 7 4 C 1S -0.00561 0.00023 0.00088 -0.09779 0.01322 8 1PX -0.02674 0.03991 0.04913 -0.10131 0.11267 9 1PY 0.33266 0.00759 -0.00013 0.27048 -0.02589 10 1PZ -0.03186 0.62641 0.68991 0.03730 0.00043 11 5 H 1S 0.24167 0.00384 0.00201 -0.15880 -0.07885 12 6 C 1S 0.00561 -0.00022 0.00088 -0.09779 -0.01330 13 1PX -0.02664 0.03991 -0.04913 0.10118 0.11276 14 1PY -0.33268 -0.00751 -0.00021 0.27048 0.02616 15 1PZ -0.03182 0.62642 -0.68991 -0.03734 0.00041 16 7 C 1S 0.00210 0.00038 0.00800 -0.01876 0.11414 17 1PX 0.00707 -0.01551 0.00963 -0.01701 0.23301 18 1PY 0.38143 0.00594 -0.01535 0.47174 -0.17642 19 1PZ -0.03447 -0.21401 0.01014 0.06429 -0.06428 20 8 H 1S 0.04341 0.13318 -0.08198 -0.01082 0.13891 21 9 H 1S -0.24170 -0.00384 0.00201 -0.15887 0.07868 22 10 H 1S -0.06512 -0.18922 0.11216 0.00748 0.03372 23 11 C 1S -0.01654 0.00369 -0.02056 0.11113 0.05667 24 1PX 0.00515 -0.04034 0.01801 -0.13146 0.54874 25 1PY -0.33763 0.03788 -0.03033 0.30832 -0.19242 26 1PZ 0.04188 0.04005 -0.01118 0.08389 0.09609 27 12 H 1S 0.24246 -0.00106 -0.00175 0.14608 0.08006 28 13 H 1S -0.03863 -0.04044 0.00443 0.00867 0.00175 29 14 C 1S 0.01655 -0.00368 -0.02055 0.11119 -0.05653 30 1PX 0.00498 -0.04033 -0.01799 0.13085 0.54886 31 1PY 0.33760 -0.03785 -0.03031 0.30814 0.19282 32 1PZ 0.04191 0.04006 0.01117 -0.08394 0.09601 33 15 H 1S -0.24249 0.00103 -0.00176 0.14615 -0.07991 34 16 H 1S 0.03861 0.04046 0.00443 0.00867 -0.00174 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20904 0.21340 1 1 C 1S -0.01149 0.25468 0.14203 0.01934 0.01419 2 1PX -0.04347 -0.40702 -0.26200 -0.17434 -0.15906 3 1PY 0.43485 0.04376 0.12540 -0.04998 -0.01449 4 1PZ -0.08176 0.14253 0.14927 -0.26787 -0.38560 5 2 H 1S 0.07350 0.06485 -0.00765 0.29034 0.34296 6 3 H 1S -0.00859 0.10251 0.16311 -0.22883 -0.33438 7 4 C 1S -0.17036 -0.16444 -0.10559 0.05471 -0.03615 8 1PX -0.17954 -0.12859 -0.29057 -0.17635 -0.01756 9 1PY 0.22481 0.28727 0.15667 -0.03088 0.01965 10 1PZ 0.02115 -0.02399 0.00928 0.03870 0.08692 11 5 H 1S 0.05041 -0.05808 0.13514 0.07795 0.02204 12 6 C 1S 0.17028 -0.16453 0.10556 -0.05471 -0.03600 13 1PX -0.17945 0.12867 -0.29053 -0.17637 0.01790 14 1PY -0.22469 0.28741 -0.15666 0.03092 0.01954 15 1PZ 0.02120 0.02395 0.00929 0.03857 -0.08698 16 7 C 1S 0.01159 0.25470 -0.14199 -0.01931 0.01419 17 1PX -0.04323 0.40706 -0.26191 -0.17422 0.15934 18 1PY -0.43482 0.04401 -0.12541 0.04995 -0.01455 19 1PZ -0.08182 -0.14262 0.14931 -0.26732 0.38594 20 8 H 1S -0.07347 0.06489 0.00765 -0.28991 0.34335 21 9 H 1S -0.05045 -0.05804 -0.13514 -0.07801 0.02218 22 10 H 1S 0.00864 0.10254 -0.16310 0.22837 -0.33469 23 11 C 1S -0.20444 -0.12853 0.19089 0.10853 -0.02828 24 1PX -0.07806 0.12109 0.18688 0.21424 -0.07822 25 1PY -0.25413 -0.23918 0.08553 0.21043 -0.07354 26 1PZ -0.23643 -0.11061 0.29497 -0.10254 0.15210 27 12 H 1S -0.03365 -0.01093 -0.09414 0.23162 -0.12345 28 13 H 1S -0.11204 -0.03991 0.18309 -0.22300 0.18757 29 14 C 1S 0.20439 -0.12862 -0.19091 -0.10854 -0.02813 30 1PX -0.07814 -0.12096 0.18688 0.21443 0.07793 31 1PY 0.25406 -0.23929 -0.08556 -0.21054 -0.07323 32 1PZ -0.23635 0.11066 0.29497 -0.10288 -0.15195 33 15 H 1S 0.03365 -0.01096 0.09416 -0.23192 -0.12313 34 16 H 1S 0.11203 -0.03992 -0.18309 0.22334 0.18724 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22837 0.23395 0.23762 1 1 C 1S -0.12636 0.04596 0.28336 -0.06860 -0.03459 2 1PX -0.11459 0.02570 0.01741 -0.02595 -0.19942 3 1PY -0.02092 0.04425 0.01988 0.15813 0.03651 4 1PZ -0.08104 0.31904 -0.08076 0.14711 -0.01513 5 2 H 1S 0.21517 -0.23389 -0.16125 -0.03309 0.16127 6 3 H 1S 0.03800 0.25081 -0.25765 0.18210 0.06376 7 4 C 1S -0.14898 -0.04731 -0.43908 -0.23769 -0.07825 8 1PX -0.10286 -0.01374 0.26849 -0.19613 0.32202 9 1PY -0.15992 0.02593 -0.01148 -0.16105 0.32292 10 1PZ 0.02453 -0.02542 -0.01022 -0.01095 -0.01677 11 5 H 1S 0.28715 0.02373 0.21001 0.36674 -0.32563 12 6 C 1S -0.14901 0.04726 0.43909 -0.23765 0.07821 13 1PX 0.10282 -0.01369 0.26849 0.19614 0.32210 14 1PY -0.15990 -0.02596 0.01152 -0.16094 -0.32291 15 1PZ -0.02450 -0.02541 -0.01022 0.01097 -0.01672 16 7 C 1S -0.12633 -0.04594 -0.28332 -0.06862 0.03453 17 1PX 0.11456 0.02577 0.01736 0.02595 -0.19941 18 1PY -0.02089 -0.04421 -0.01989 0.15815 -0.03650 19 1PZ 0.08095 0.31899 -0.08078 -0.14720 -0.01520 20 8 H 1S 0.21508 0.23385 0.16120 -0.03308 -0.16130 21 9 H 1S 0.28714 -0.02365 -0.21002 0.36665 0.32569 22 10 H 1S 0.03803 -0.25079 0.25762 0.18220 -0.06362 23 11 C 1S -0.12865 0.01843 0.05140 0.03217 -0.14527 24 1PX 0.14943 0.07350 -0.01643 -0.13682 0.03994 25 1PY 0.21206 0.23737 0.08461 -0.07591 0.14671 26 1PZ -0.18863 -0.25264 0.02688 0.23820 0.06362 27 12 H 1S 0.37423 0.27132 0.00197 -0.19455 0.19170 28 13 H 1S -0.12408 -0.26833 -0.01036 0.19540 0.14803 29 14 C 1S -0.12868 -0.01843 -0.05142 0.03211 0.14531 30 1PX -0.14937 0.07357 -0.01647 0.13680 0.03999 31 1PY 0.21194 -0.23735 -0.08458 -0.07575 -0.14674 32 1PZ 0.18860 -0.25277 0.02693 -0.23815 0.06357 33 15 H 1S 0.37413 -0.27139 -0.00189 -0.19440 -0.19176 34 16 H 1S -0.12398 0.26841 0.01031 0.19538 -0.14803 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24413 0.24682 1 1 C 1S 0.37877 -0.10753 0.07019 -0.30935 2 1PX 0.18812 0.06589 0.03341 -0.17654 3 1PY 0.04363 0.05305 -0.08490 -0.02557 4 1PZ -0.09198 -0.01181 0.09182 0.05249 5 2 H 1S -0.30972 0.03063 -0.10587 0.25762 6 3 H 1S -0.34382 0.04472 -0.00532 0.25729 7 4 C 1S -0.14762 -0.06202 0.04992 -0.23646 8 1PX -0.14477 -0.09689 0.04297 0.23025 9 1PY -0.02931 -0.23140 0.03665 -0.20097 10 1PZ 0.02342 0.01043 -0.02338 -0.01839 11 5 H 1S 0.18923 0.24419 -0.07381 0.18788 12 6 C 1S -0.14771 0.06198 0.04993 0.23644 13 1PX 0.14473 -0.09688 -0.04298 0.23024 14 1PY -0.02938 0.23137 0.03673 0.20100 15 1PZ -0.02341 0.01040 0.02339 -0.01842 16 7 C 1S 0.37874 0.10752 0.07026 0.30943 17 1PX -0.18810 0.06592 -0.03339 -0.17658 18 1PY 0.04360 -0.05299 -0.08492 0.02555 19 1PZ 0.09198 -0.01177 -0.09183 0.05253 20 8 H 1S -0.30973 -0.03059 -0.10590 -0.25771 21 9 H 1S 0.18933 -0.24414 -0.07387 -0.18786 22 10 H 1S -0.34377 -0.04473 -0.00535 -0.25735 23 11 C 1S -0.00631 -0.38462 -0.36167 0.11613 24 1PX 0.05952 0.00724 0.12249 0.05380 25 1PY -0.01816 0.10891 0.09233 -0.10916 26 1PZ -0.08640 0.07676 0.25045 -0.03901 27 12 H 1S 0.04495 0.29735 0.25486 -0.10299 28 13 H 1S -0.05729 0.31208 0.41659 -0.10826 29 14 C 1S -0.00627 0.38477 -0.36149 -0.11612 30 1PX -0.05952 0.00731 -0.12251 0.05377 31 1PY -0.01821 -0.10898 0.09232 0.10917 32 1PZ 0.08640 0.07684 -0.25039 -0.03897 33 15 H 1S 0.04491 -0.29747 0.25474 0.10300 34 16 H 1S -0.05731 -0.31224 0.41643 0.10824 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.04522 1.05373 3 1PY -0.00928 0.00679 0.98993 4 1PZ -0.01067 0.02101 0.01997 1.13077 5 2 H 1S 0.50839 0.66912 0.08178 0.50377 0.86746 6 3 H 1S 0.50233 0.25398 -0.10176 -0.79626 0.02184 7 4 C 1S 0.23081 -0.28237 0.39317 0.03086 -0.00584 8 1PX 0.21613 -0.15611 0.34604 0.03043 0.00458 9 1PY -0.37395 0.38495 -0.46651 -0.04554 0.00487 10 1PZ -0.01536 0.02506 -0.02608 0.14617 0.02945 11 5 H 1S -0.02031 0.01854 -0.02248 -0.00531 -0.00879 12 6 C 1S 0.00064 0.00968 -0.00126 0.00111 0.02908 13 1PX -0.00822 0.02025 -0.02485 -0.00461 0.03369 14 1PY 0.00950 0.00431 0.01302 0.00014 0.00073 15 1PZ 0.00393 -0.01091 -0.00428 -0.07086 -0.08186 16 7 C 1S -0.01993 0.02068 -0.00822 -0.00413 0.00648 17 1PX -0.02068 0.02056 -0.00835 -0.00450 0.00512 18 1PY -0.00822 0.00836 -0.02740 0.00057 -0.00095 19 1PZ 0.00414 -0.00451 -0.00057 0.00469 0.00317 20 8 H 1S 0.00648 -0.00512 -0.00095 -0.00317 -0.00072 21 9 H 1S 0.04600 -0.05110 0.06769 0.00575 -0.00800 22 10 H 1S 0.00073 -0.00044 0.00324 0.00865 0.01107 23 11 C 1S -0.00373 0.00568 0.00299 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16 7 C 1S 0.00073 0.00064 0.00822 0.00950 -0.00394 17 1PX 0.00044 -0.00968 0.02025 -0.00432 -0.01092 18 1PY 0.00324 -0.00127 0.02485 0.01303 0.00427 19 1PZ -0.00864 -0.00112 -0.00461 -0.00015 -0.07085 20 8 H 1S 0.01106 0.02909 -0.03370 0.00074 0.08184 21 9 H 1S -0.00384 -0.01954 0.01719 0.00672 -0.00172 22 10 H 1S -0.01257 0.01569 -0.02782 0.00024 -0.10742 23 11 C 1S -0.00161 -0.02270 0.00739 0.01465 0.01529 24 1PX -0.00448 -0.00672 -0.02201 0.01605 -0.01367 25 1PY 0.00536 -0.01596 0.01602 0.00095 0.01874 26 1PZ 0.00143 -0.01130 0.00227 0.01016 0.00683 27 12 H 1S 0.00232 0.00967 -0.00075 -0.00545 -0.00491 28 13 H 1S 0.01038 0.00057 -0.00332 -0.00145 -0.00953 29 14 C 1S 0.00228 -0.00004 0.00431 0.00578 0.00311 30 1PX -0.00767 0.00662 0.01039 0.01065 -0.00757 31 1PY -0.00111 -0.00628 -0.01222 0.01735 0.00774 32 1PZ 0.00845 -0.00627 -0.00396 -0.00013 -0.00845 33 15 H 1S -0.01439 0.03627 0.02946 -0.04841 0.00417 34 16 H 1S 0.06111 -0.00161 -0.00379 0.00190 -0.00795 11 12 13 14 15 11 5 H 1S 0.86797 12 6 C 1S -0.01954 1.10973 13 1PX -0.01719 -0.04116 0.99958 14 1PY 0.00672 0.04518 -0.03500 1.02897 15 1PZ 0.00172 0.00066 -0.00119 0.00288 1.01836 16 7 C 1S 0.04600 0.23080 -0.21608 -0.37397 0.01540 17 1PX 0.05109 0.28231 -0.15600 -0.38489 0.02510 18 1PY 0.06769 0.39321 -0.34600 -0.46662 0.02616 19 1PZ -0.00576 -0.03091 0.03047 0.04563 0.14616 20 8 H 1S -0.00801 -0.00584 -0.00458 0.00487 -0.02944 21 9 H 1S -0.01712 0.56867 -0.41792 0.68298 0.03004 22 10 H 1S -0.00384 -0.00015 0.00176 0.00215 0.04106 23 11 C 1S 0.00915 -0.00004 -0.00431 0.00578 -0.00311 24 1PX 0.00195 -0.00662 0.01039 -0.01065 -0.00757 25 1PY 0.00383 -0.00628 0.01221 0.01735 -0.00775 26 1PZ 0.00498 0.00628 -0.00396 0.00013 -0.00845 27 12 H 1S 0.00894 0.03627 -0.02945 -0.04841 -0.00416 28 13 H 1S -0.00045 -0.00161 0.00379 0.00191 0.00794 29 14 C 1S 0.03288 -0.02270 -0.00740 0.01465 -0.01528 30 1PX 0.03021 0.00672 -0.02200 -0.01605 -0.01366 31 1PY 0.05194 -0.01596 -0.01602 0.00095 -0.01871 32 1PZ -0.01595 0.01129 0.00227 -0.01015 0.00683 33 15 H 1S -0.01101 0.00967 0.00075 -0.00545 0.00490 34 16 H 1S 0.00235 0.00057 0.00332 -0.00145 0.00953 16 17 18 19 20 16 7 C 1S 1.08177 17 1PX -0.04522 1.05374 18 1PY -0.00929 -0.00678 0.98993 19 1PZ 0.01068 0.02102 -0.01997 1.13076 20 8 H 1S 0.50840 -0.66924 0.08168 -0.50362 0.86747 21 9 H 1S -0.02031 -0.01853 -0.02249 0.00531 -0.00880 22 10 H 1S 0.50234 -0.25378 -0.10182 0.79631 0.02183 23 11 C 1S 0.20018 0.24388 -0.34580 -0.11794 -0.00942 24 1PX -0.21028 -0.13421 0.33476 0.12122 -0.00299 25 1PY 0.36591 0.36017 -0.45904 -0.18551 -0.00845 26 1PZ 0.12926 0.12685 -0.19245 0.00717 -0.00448 27 12 H 1S -0.01011 -0.01047 0.00311 0.00170 0.00501 28 13 H 1S 0.00030 -0.00098 0.00636 0.00802 -0.01283 29 14 C 1S -0.00373 -0.00568 0.00299 -0.00952 0.03355 30 1PX 0.00562 0.01582 -0.01826 0.00455 -0.05798 31 1PY -0.00607 0.00741 0.01371 0.01157 -0.00132 32 1PZ -0.01209 0.00723 0.00463 0.00092 -0.01730 33 15 H 1S 0.03533 0.03328 -0.05110 -0.01383 -0.01137 34 16 H 1S -0.00902 -0.00387 0.01295 0.00688 0.00579 21 22 23 24 25 21 9 H 1S 0.86797 22 10 H 1S 0.00899 0.86094 23 11 C 1S 0.03287 0.00228 1.08549 24 1PX -0.03022 0.00767 -0.01503 1.00755 25 1PY 0.05194 -0.00110 -0.03553 0.03967 1.03963 26 1PZ 0.01596 -0.00845 -0.02749 -0.02912 -0.03518 27 12 H 1S -0.01101 -0.01438 0.51238 -0.41659 -0.68756 28 13 H 1S 0.00235 0.06111 0.50640 0.07856 0.00706 29 14 C 1S 0.00915 -0.00162 0.20061 0.40141 0.01661 30 1PX -0.00195 0.00449 -0.40141 -0.60102 -0.00803 31 1PY 0.00383 0.00535 0.01659 0.00799 0.08801 32 1PZ -0.00498 -0.00142 -0.18184 -0.31591 -0.00254 33 15 H 1S 0.00894 0.00232 -0.00980 -0.00538 -0.00663 34 16 H 1S -0.00045 0.01038 0.00274 -0.00587 0.00614 26 27 28 29 30 26 1PZ 1.11259 27 12 H 1S 0.25521 0.87796 28 13 H 1S -0.84299 0.01558 0.86756 29 14 C 1S 0.18184 -0.00980 0.00274 1.08549 30 1PX -0.31592 0.00538 0.00587 0.01503 1.00757 31 1PY 0.00253 -0.00663 0.00614 -0.03553 -0.03967 32 1PZ -0.06742 0.00638 0.00808 0.02749 -0.02914 33 15 H 1S -0.00638 -0.00375 -0.00652 0.51237 0.41667 34 16 H 1S -0.00808 -0.00652 0.06391 0.50640 -0.07855 31 32 33 34 31 1PY 1.03961 32 1PZ 0.03517 1.11260 33 15 H 1S -0.68748 -0.25532 0.87796 34 16 H 1S 0.00691 0.84299 0.01558 0.86756 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.00000 1.05373 3 1PY 0.00000 0.00000 0.98993 4 1PZ 0.00000 0.00000 0.00000 1.13077 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86746 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 0.86094 7 4 C 1S 0.00000 1.10973 8 1PX 0.00000 0.00000 0.99957 9 1PY 0.00000 0.00000 0.00000 1.02898 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 0.86797 12 6 C 1S 0.00000 1.10973 13 1PX 0.00000 0.00000 0.99958 14 1PY 0.00000 0.00000 0.00000 1.02897 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 1.08177 17 1PX 0.00000 1.05374 18 1PY 0.00000 0.00000 0.98993 19 1PZ 0.00000 0.00000 0.00000 1.13076 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86747 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 0.86797 22 10 H 1S 0.00000 0.86094 23 11 C 1S 0.00000 0.00000 1.08549 24 1PX 0.00000 0.00000 0.00000 1.00755 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03963 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 1.11259 27 12 H 1S 0.00000 0.87796 28 13 H 1S 0.00000 0.00000 0.86756 29 14 C 1S 0.00000 0.00000 0.00000 1.08549 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00757 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 1.03961 32 1PZ 0.00000 1.11260 33 15 H 1S 0.00000 0.00000 0.87796 34 16 H 1S 0.00000 0.00000 0.00000 0.86756 Gross orbital populations: 1 1 1 C 1S 1.08176 2 1PX 1.05373 3 1PY 0.98993 4 1PZ 1.13077 5 2 H 1S 0.86746 6 3 H 1S 0.86094 7 4 C 1S 1.10973 8 1PX 0.99957 9 1PY 1.02898 10 1PZ 1.01836 11 5 H 1S 0.86797 12 6 C 1S 1.10973 13 1PX 0.99958 14 1PY 1.02897 15 1PZ 1.01836 16 7 C 1S 1.08177 17 1PX 1.05374 18 1PY 0.98993 19 1PZ 1.13076 20 8 H 1S 0.86747 21 9 H 1S 0.86797 22 10 H 1S 0.86094 23 11 C 1S 1.08549 24 1PX 1.00755 25 1PY 1.03963 26 1PZ 1.11259 27 12 H 1S 0.87796 28 13 H 1S 0.86756 29 14 C 1S 1.08549 30 1PX 1.00757 31 1PY 1.03961 32 1PZ 1.11260 33 15 H 1S 0.87796 34 16 H 1S 0.86756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256190 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867464 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.860942 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156643 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867974 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156644 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 4.256192 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867466 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867974 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860939 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245263 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877963 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 C 0.000000 0.000000 0.000000 0.000000 8 H 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 0.867557 0.000000 0.000000 0.000000 14 C 0.000000 4.245266 0.000000 0.000000 15 H 0.000000 0.000000 0.877963 0.000000 16 H 0.000000 0.000000 0.000000 0.867561 Mulliken charges: 1 1 C -0.256190 2 H 0.132536 3 H 0.139058 4 C -0.156643 5 H 0.132026 6 C -0.156644 7 C -0.256192 8 H 0.132534 9 H 0.132026 10 H 0.139061 11 C -0.245263 12 H 0.122037 13 H 0.132443 14 C -0.245266 15 H 0.122037 16 H 0.132439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015404 4 C -0.024617 6 C -0.024617 7 C 0.015403 11 C 0.009217 14 C 0.009210 APT charges: 1 1 C -0.292140 2 H 0.134520 3 H 0.132875 4 C -0.129114 5 H 0.139659 6 C -0.129120 7 C -0.292135 8 H 0.134520 9 H 0.139660 10 H 0.132875 11 C -0.217284 12 H 0.113934 13 H 0.117541 14 C -0.217287 15 H 0.113934 16 H 0.117537 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024745 4 C 0.010545 6 C 0.010539 7 C -0.024741 11 C 0.014191 14 C 0.014184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.3719 Z= 0.0001 Tot= 0.3719 N-N= 1.464412407639D+02 E-N=-2.509574442146D+02 KE=-2.116771827738D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074182 -1.102620 2 O -0.949924 -0.977657 3 O -0.943728 -0.961587 4 O -0.789552 -0.800006 5 O -0.765558 -0.783389 6 O -0.643667 -0.666758 7 O -0.613939 -0.609340 8 O -0.552654 -0.577858 9 O -0.528767 -0.535121 10 O -0.508132 -0.473787 11 O -0.486568 -0.479532 12 O -0.478255 -0.493964 13 O -0.472665 -0.473750 14 O -0.418427 -0.440332 15 O -0.411934 -0.427152 16 O -0.401296 -0.410097 17 O -0.345596 -0.370908 18 V 0.055739 -0.251852 19 V 0.151706 -0.185181 20 V 0.153769 -0.180236 21 V 0.169452 -0.180535 22 V 0.173647 -0.189196 23 V 0.182564 -0.194473 24 V 0.209044 -0.223867 25 V 0.213396 -0.229221 26 V 0.218694 -0.234944 27 V 0.224112 -0.217975 28 V 0.228369 -0.225515 29 V 0.233952 -0.211886 30 V 0.237616 -0.187452 31 V 0.239423 -0.235693 32 V 0.241699 -0.235138 33 V 0.244134 -0.229698 34 V 0.246818 -0.202481 Total kinetic energy from orbitals=-2.116771827738D+01 Exact polarizability: 59.568 0.001 39.690 -2.193 -0.001 28.853 Approx polarizability: 42.263 0.001 26.399 -1.782 -0.001 20.191 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 --- -1.9283 -1.6164 -0.4782 0.0198 0.0257 0.7942 Low frequencies --- 119.3402 243.5840 343.3210 Diagonal vibrational polarizability: 3.6266335 1.9677306 6.5534255 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 -- 119.3402 243.5840 343.3210 Red. masses -- 1.7421 1.7373 1.8424 Frc consts -- 0.0146 0.0607 0.1280 IR Inten -- 0.8571 0.2427 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.14 0.01 0.04 0.05 -0.05 -0.01 -0.04 2 1 -0.15 0.05 0.38 -0.05 0.01 0.16 0.13 -0.12 -0.29 3 1 0.30 0.02 0.24 0.12 0.15 0.08 -0.35 0.07 -0.17 4 6 -0.02 0.00 -0.09 0.00 0.02 0.06 0.01 0.02 0.18 5 1 -0.03 0.00 -0.26 0.00 0.03 0.13 0.05 0.01 0.43 6 6 -0.02 0.00 -0.09 0.00 0.02 -0.06 -0.01 0.02 -0.18 7 6 0.02 -0.01 0.14 -0.01 0.04 -0.05 0.05 -0.01 0.04 8 1 -0.15 -0.05 0.38 0.05 0.01 -0.16 -0.13 -0.12 0.29 9 1 -0.03 0.00 -0.26 0.00 0.03 -0.13 -0.05 0.01 -0.43 10 1 0.30 -0.02 0.24 -0.12 0.15 -0.08 0.35 0.07 0.16 11 6 -0.01 0.04 -0.06 -0.06 -0.05 0.13 0.01 -0.01 -0.02 12 1 -0.01 0.00 -0.19 -0.04 0.03 0.44 -0.01 -0.01 -0.05 13 1 -0.02 0.21 -0.06 -0.25 -0.32 0.12 0.01 0.03 -0.02 14 6 -0.01 -0.04 -0.06 0.06 -0.05 -0.13 -0.01 -0.01 0.02 15 1 -0.01 0.00 -0.19 0.04 0.03 -0.44 0.01 -0.01 0.05 16 1 -0.02 -0.21 -0.06 0.25 -0.32 -0.12 -0.01 0.03 0.02 4 5 6 A A A Frequencies -- 469.4689 480.1028 672.2068 Red. masses -- 2.7740 4.2418 1.7009 Frc consts -- 0.3602 0.5761 0.4528 IR Inten -- 7.2744 0.2504 43.4886 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 0.01 0.27 0.00 -0.04 0.05 -0.05 -0.04 2 1 -0.04 -0.04 0.17 0.24 -0.02 -0.01 -0.11 0.07 0.20 3 1 0.20 0.09 0.08 0.32 0.07 -0.03 0.34 -0.01 0.08 4 6 0.11 0.10 0.01 0.01 -0.19 0.08 -0.09 -0.12 0.00 5 1 0.03 0.14 0.05 -0.12 -0.09 0.24 -0.01 -0.14 0.31 6 6 0.11 -0.10 0.01 -0.01 -0.19 -0.08 -0.09 0.12 0.00 7 6 0.05 -0.09 0.01 -0.27 0.00 0.04 0.05 0.05 -0.04 8 1 -0.04 0.04 0.17 -0.24 -0.02 0.01 -0.11 -0.07 0.20 9 1 0.03 -0.14 0.05 0.12 -0.09 -0.24 -0.01 0.14 0.31 10 1 0.20 -0.09 0.08 -0.32 0.07 0.03 0.34 0.01 0.08 11 6 -0.14 -0.16 -0.06 -0.04 0.17 0.05 0.03 -0.01 -0.03 12 1 -0.05 -0.13 0.22 0.13 0.04 -0.01 0.00 0.09 0.27 13 1 -0.31 -0.38 -0.05 -0.07 0.29 0.04 -0.10 -0.28 -0.01 14 6 -0.14 0.16 -0.06 0.04 0.17 -0.05 0.03 0.01 -0.03 15 1 -0.05 0.13 0.22 -0.13 0.04 0.01 0.00 -0.09 0.27 16 1 -0.31 0.38 -0.05 0.07 0.29 -0.04 -0.10 0.28 -0.01 7 8 9 A A A Frequencies -- 763.9842 806.1774 918.5082 Red. masses -- 1.3111 1.3467 2.3140 Frc consts -- 0.4509 0.5157 1.1502 IR Inten -- 31.2991 6.5383 18.5057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.04 -0.01 -0.09 0.12 0.02 0.01 2 1 -0.13 0.08 0.11 -0.25 -0.03 0.27 0.23 0.03 -0.17 3 1 0.13 -0.11 0.05 0.33 0.10 0.06 -0.01 -0.07 -0.03 4 6 0.03 0.05 -0.07 0.00 0.03 0.02 -0.05 -0.12 -0.01 5 1 0.05 0.07 0.57 0.05 0.01 0.24 -0.02 -0.12 0.04 6 6 0.03 -0.05 -0.07 0.00 0.03 -0.02 -0.05 0.12 -0.01 7 6 -0.03 -0.02 -0.03 0.04 -0.01 0.09 0.12 -0.02 0.01 8 1 -0.13 -0.08 0.11 0.25 -0.03 -0.27 0.23 -0.03 -0.17 9 1 0.05 -0.07 0.57 -0.05 0.01 -0.24 -0.02 0.12 0.04 10 1 0.13 0.11 0.05 -0.33 0.10 -0.06 -0.01 0.07 -0.03 11 6 -0.01 0.01 0.05 0.01 -0.04 0.05 -0.09 -0.13 0.04 12 1 -0.03 -0.04 -0.17 -0.01 -0.11 -0.25 -0.10 -0.24 -0.44 13 1 0.15 0.16 0.04 0.05 0.29 0.03 0.17 0.21 0.02 14 6 -0.01 -0.01 0.05 -0.01 -0.04 -0.06 -0.09 0.13 0.04 15 1 -0.03 0.04 -0.17 0.01 -0.11 0.25 -0.10 0.24 -0.44 16 1 0.15 -0.16 0.04 -0.05 0.29 -0.03 0.17 -0.21 0.02 10 11 12 A A A Frequencies -- 929.1969 942.4625 960.7205 Red. masses -- 1.6651 1.5034 1.9414 Frc consts -- 0.8471 0.7868 1.0557 IR Inten -- 5.9390 4.4353 0.6165 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.03 0.03 0.00 0.11 -0.09 -0.04 -0.01 2 1 0.15 -0.03 -0.09 0.22 0.03 -0.22 -0.15 -0.23 0.14 3 1 -0.05 0.20 -0.04 -0.32 -0.10 -0.03 0.02 0.12 0.01 4 6 0.01 0.05 0.06 -0.02 -0.01 -0.08 0.00 -0.05 0.11 5 1 -0.05 0.06 -0.48 0.00 0.00 0.34 0.01 -0.09 -0.54 6 6 -0.01 0.05 -0.06 -0.02 0.01 -0.08 0.00 -0.05 -0.11 7 6 -0.08 0.03 -0.03 0.03 0.00 0.11 0.09 -0.04 0.01 8 1 -0.15 -0.03 0.09 0.22 -0.03 -0.22 0.15 -0.23 -0.14 9 1 0.05 0.06 0.48 0.00 0.00 0.34 -0.01 -0.09 0.54 10 1 0.05 0.20 0.04 -0.32 0.10 -0.03 -0.02 0.12 -0.01 11 6 -0.07 -0.10 0.03 0.02 0.01 -0.05 0.07 0.10 0.05 12 1 -0.11 -0.14 -0.29 0.13 -0.01 0.14 0.15 0.05 0.12 13 1 0.05 0.20 0.02 -0.34 0.02 -0.06 -0.02 0.07 0.02 14 6 0.07 -0.10 -0.03 0.02 -0.01 -0.05 -0.07 0.10 -0.05 15 1 0.11 -0.14 0.29 0.13 0.01 0.14 -0.15 0.05 -0.12 16 1 -0.05 0.20 -0.02 -0.34 -0.02 -0.06 0.02 0.07 -0.02 13 14 15 A A A Frequencies -- 995.0472 1027.9289 1071.6947 Red. masses -- 1.9164 2.1214 2.0042 Frc consts -- 1.1179 1.3207 1.3562 IR Inten -- 15.7977 9.1593 0.9081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 0.02 0.10 -0.10 0.01 -0.05 0.01 0.11 2 1 -0.15 -0.01 0.09 0.13 -0.42 -0.02 0.09 -0.30 -0.07 3 1 -0.04 -0.03 0.03 0.05 -0.17 0.01 -0.29 0.33 -0.06 4 6 0.05 -0.08 0.00 0.04 0.15 -0.03 -0.02 -0.05 -0.11 5 1 0.32 -0.23 -0.03 0.24 0.01 0.03 -0.01 -0.04 0.21 6 6 0.05 0.08 0.00 -0.04 0.15 0.03 0.02 -0.05 0.11 7 6 -0.14 0.02 0.02 -0.10 -0.10 -0.01 0.05 0.01 -0.11 8 1 -0.15 0.01 0.09 -0.13 -0.42 0.02 -0.09 -0.30 0.07 9 1 0.32 0.23 -0.03 -0.24 0.01 -0.03 0.01 -0.04 -0.21 10 1 -0.04 0.03 0.03 -0.05 -0.17 -0.01 0.29 0.33 0.06 11 6 0.05 -0.10 -0.02 0.06 0.01 0.03 0.02 0.02 0.12 12 1 0.41 -0.30 -0.05 0.36 -0.17 0.09 0.01 -0.04 -0.13 13 1 -0.04 0.05 -0.02 -0.03 -0.02 0.01 0.08 0.28 0.08 14 6 0.05 0.10 -0.02 -0.06 0.01 -0.03 -0.02 0.02 -0.12 15 1 0.41 0.30 -0.05 -0.35 -0.17 -0.09 -0.01 -0.04 0.13 16 1 -0.04 -0.05 -0.02 0.03 -0.02 -0.01 -0.08 0.28 -0.08 16 17 18 A A A Frequencies -- 1108.9266 1122.2767 1156.1740 Red. masses -- 1.1195 1.2309 1.1447 Frc consts -- 0.8111 0.9134 0.9015 IR Inten -- 4.2280 1.7846 0.9645 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.04 0.04 0.03 -0.05 0.03 -0.05 -0.03 2 1 -0.03 0.35 -0.02 0.02 -0.37 0.04 0.01 -0.48 0.07 3 1 0.08 -0.46 0.05 0.09 0.17 -0.04 0.10 0.05 -0.01 4 6 0.00 0.02 0.05 0.01 0.00 -0.01 -0.03 0.03 -0.01 5 1 -0.09 0.06 -0.11 -0.14 0.10 0.01 -0.23 0.14 0.02 6 6 0.00 -0.02 0.05 -0.01 0.00 0.01 -0.03 -0.03 -0.01 7 6 0.02 0.01 -0.04 -0.04 0.03 0.05 0.03 0.05 -0.03 8 1 -0.03 -0.35 -0.02 -0.02 -0.37 -0.04 0.01 0.48 0.07 9 1 -0.09 -0.06 -0.11 0.14 0.10 -0.01 -0.23 -0.14 0.02 10 1 0.08 0.46 0.05 -0.09 0.17 0.04 0.10 -0.05 -0.01 11 6 -0.01 0.01 0.00 0.07 -0.02 -0.02 0.00 -0.01 0.03 12 1 0.13 -0.07 0.01 -0.32 0.22 0.03 0.28 -0.16 0.02 13 1 -0.26 0.18 -0.02 0.27 -0.24 0.01 -0.17 0.19 0.01 14 6 -0.01 -0.01 0.00 -0.07 -0.02 0.02 0.00 0.01 0.03 15 1 0.13 0.07 0.01 0.32 0.22 -0.03 0.28 0.16 0.02 16 1 -0.26 -0.18 -0.02 -0.27 -0.24 -0.01 -0.17 -0.19 0.01 19 20 21 A A A Frequencies -- 1168.7787 1184.4975 1193.3166 Red. masses -- 1.2397 1.4377 1.3886 Frc consts -- 0.9977 1.1885 1.1650 IR Inten -- 0.1101 1.4570 0.1893 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.02 -0.01 -0.03 -0.01 0.02 0.07 -0.05 2 1 -0.03 -0.01 0.04 -0.01 -0.16 0.04 -0.03 0.17 0.01 3 1 -0.02 0.26 -0.04 0.07 0.49 -0.04 0.04 0.46 -0.08 4 6 -0.01 -0.02 -0.01 0.00 0.00 -0.02 0.02 -0.04 -0.01 5 1 -0.34 0.20 0.03 0.32 -0.20 0.00 0.17 -0.11 -0.01 6 6 0.01 -0.02 0.01 0.00 0.00 0.02 0.02 0.04 -0.01 7 6 -0.01 0.05 0.02 0.01 -0.03 0.01 0.02 -0.07 -0.05 8 1 0.03 -0.01 -0.04 0.01 -0.16 -0.04 -0.03 -0.17 0.01 9 1 0.34 0.20 -0.03 -0.32 -0.20 0.00 0.17 0.11 -0.01 10 1 0.02 0.26 0.04 -0.07 0.49 0.04 0.04 -0.46 -0.08 11 6 0.05 -0.04 -0.05 -0.08 0.01 -0.11 -0.03 0.06 0.06 12 1 0.42 -0.23 0.07 -0.03 0.04 0.04 0.07 -0.02 0.04 13 1 -0.15 -0.04 -0.06 -0.22 -0.04 -0.09 -0.36 0.25 0.02 14 6 -0.05 -0.04 0.05 0.08 0.01 0.11 -0.03 -0.06 0.06 15 1 -0.42 -0.23 -0.07 0.03 0.04 -0.04 0.07 0.02 0.04 16 1 0.15 -0.04 0.06 0.22 -0.04 0.09 -0.36 -0.25 0.02 22 23 24 A A A Frequencies -- 1226.0293 1268.1777 1269.7398 Red. masses -- 1.0650 1.0977 1.1221 Frc consts -- 0.9432 1.0401 1.0659 IR Inten -- 0.9949 58.6912 0.0085 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.06 0.01 0.02 -0.07 0.00 0.02 2 1 -0.01 0.31 -0.03 0.26 -0.04 -0.41 0.25 -0.04 -0.41 3 1 -0.03 0.23 -0.06 0.46 0.03 0.18 0.45 0.04 0.18 4 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.23 -0.15 -0.01 0.03 -0.01 0.00 -0.06 0.03 0.00 6 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 -0.02 0.00 0.01 -0.06 -0.01 0.02 0.07 0.00 -0.02 8 1 0.01 0.31 0.03 0.26 0.04 -0.41 -0.25 -0.04 0.41 9 1 -0.23 -0.15 0.01 0.03 0.01 0.00 0.06 0.03 0.00 10 1 0.03 0.23 0.06 0.46 -0.03 0.18 -0.45 0.04 -0.18 11 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.18 -0.10 0.02 -0.01 0.03 0.08 0.07 -0.03 0.07 13 1 0.43 -0.20 0.06 0.01 0.06 0.00 0.11 0.03 0.00 14 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 15 1 -0.18 -0.10 -0.02 -0.01 -0.03 0.08 -0.07 -0.03 -0.07 16 1 -0.43 -0.20 -0.06 0.01 -0.06 0.00 -0.11 0.03 0.00 25 26 27 A A A Frequencies -- 1283.5436 1289.0056 1293.2565 Red. masses -- 2.0729 1.1009 1.2391 Frc consts -- 2.0121 1.0777 1.2210 IR Inten -- 0.0422 19.3851 8.7685 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 2 1 0.10 0.09 -0.12 -0.04 -0.02 0.07 0.03 -0.10 -0.04 3 1 0.07 -0.04 0.04 -0.07 -0.02 -0.02 0.06 -0.10 0.04 4 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 5 1 0.38 -0.26 -0.03 -0.02 0.02 0.00 -0.01 0.00 0.00 6 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 0.02 0.00 7 6 -0.03 0.10 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.00 8 1 -0.10 0.09 0.12 0.04 -0.02 -0.07 0.03 0.10 -0.04 9 1 -0.38 -0.26 0.03 0.02 0.02 0.00 -0.01 0.00 0.00 10 1 -0.07 -0.04 -0.04 0.07 -0.02 0.02 0.06 0.10 0.04 11 6 0.17 -0.08 0.00 -0.03 -0.04 -0.04 0.00 0.08 0.03 12 1 -0.09 0.10 0.11 0.04 0.10 0.48 0.11 -0.15 -0.41 13 1 -0.33 0.24 -0.05 0.27 0.41 -0.01 -0.17 -0.48 0.02 14 6 -0.17 -0.08 0.00 0.03 -0.04 0.04 0.00 -0.08 0.03 15 1 0.09 0.10 -0.11 -0.04 0.10 -0.48 0.11 0.15 -0.41 16 1 0.33 0.24 0.05 -0.27 0.41 0.01 -0.17 0.48 0.02 28 29 30 A A A Frequencies -- 1308.1841 1323.8417 1344.8538 Red. masses -- 1.8253 1.2997 1.7430 Frc consts -- 1.8404 1.3420 1.8574 IR Inten -- 11.6311 4.0079 25.1717 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 -0.01 -0.01 -0.07 0.02 -0.02 0.15 -0.02 2 1 0.01 -0.21 0.05 0.00 0.32 -0.06 -0.03 -0.39 0.09 3 1 -0.05 -0.26 0.02 0.00 0.24 -0.03 -0.02 -0.31 0.03 4 6 0.01 -0.06 0.00 0.05 -0.04 -0.01 0.00 -0.05 0.00 5 1 0.05 -0.06 -0.01 -0.35 0.22 0.03 0.21 -0.17 -0.02 6 6 0.01 0.06 0.00 0.05 0.04 -0.01 0.00 -0.05 0.00 7 6 0.02 -0.14 -0.01 -0.01 0.07 0.02 0.02 0.15 0.02 8 1 0.01 0.21 0.05 0.01 -0.32 -0.06 0.03 -0.39 -0.09 9 1 0.05 0.06 -0.01 -0.35 -0.22 0.03 -0.21 -0.17 0.02 10 1 -0.05 0.26 0.02 0.00 -0.24 -0.03 0.02 -0.31 -0.03 11 6 -0.08 0.08 -0.03 -0.05 0.03 -0.01 -0.08 -0.01 -0.01 12 1 0.28 -0.04 0.34 0.27 -0.15 0.04 0.24 -0.19 -0.06 13 1 0.37 0.07 0.00 0.21 -0.11 0.01 0.16 -0.12 0.02 14 6 -0.08 -0.08 -0.03 -0.05 -0.03 -0.01 0.08 -0.01 0.01 15 1 0.28 0.04 0.34 0.27 0.15 0.04 -0.24 -0.19 0.06 16 1 0.37 -0.07 0.00 0.21 0.11 0.01 -0.16 -0.12 -0.02 31 32 33 A A A Frequencies -- 1354.3579 1801.1344 2663.6672 Red. masses -- 2.0043 9.2582 1.0776 Frc consts -- 2.1661 17.6957 4.5048 IR Inten -- 1.0884 0.6452 1.3088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.00 -0.06 0.03 0.00 0.01 0.01 0.04 2 1 -0.05 -0.13 0.05 -0.02 0.19 0.06 -0.29 -0.03 -0.18 3 1 -0.03 -0.07 0.01 -0.04 0.11 -0.07 0.16 -0.05 -0.38 4 6 0.09 -0.14 -0.01 0.60 -0.07 -0.04 0.00 0.00 0.00 5 1 -0.45 0.24 0.03 0.10 0.23 0.00 0.01 0.01 0.00 6 6 0.09 0.14 -0.01 -0.60 -0.07 0.04 0.00 0.00 0.00 7 6 -0.07 -0.09 0.00 0.06 0.03 0.00 -0.01 0.01 -0.04 8 1 -0.05 0.13 0.05 0.02 0.19 -0.06 0.29 -0.03 0.18 9 1 -0.45 -0.24 0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 10 1 -0.03 0.07 0.01 0.04 0.11 0.07 -0.15 -0.05 0.37 11 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 12 1 -0.31 0.18 0.00 0.03 -0.02 -0.01 0.14 0.23 -0.06 13 1 -0.18 0.11 -0.01 0.01 0.00 0.00 0.02 -0.02 -0.36 14 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 15 1 -0.31 -0.18 0.00 -0.03 -0.02 0.01 -0.14 0.23 0.06 16 1 -0.18 -0.11 -0.01 -0.01 0.00 0.00 -0.02 -0.02 0.37 34 35 36 A A A Frequencies -- 2665.5907 2678.0111 2686.5475 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5224 4.5900 4.6340 IR Inten -- 26.5021 10.3617 77.7504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 -0.01 -0.01 -0.04 -0.01 -0.01 -0.02 2 1 0.35 0.03 0.21 0.28 0.03 0.17 0.20 0.02 0.13 3 1 -0.18 0.06 0.44 -0.12 0.04 0.29 -0.08 0.02 0.17 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.01 -0.05 0.01 -0.01 0.04 -0.01 0.01 -0.02 8 1 0.35 -0.03 0.22 -0.28 0.03 -0.17 0.21 -0.02 0.13 9 1 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 10 1 -0.18 -0.06 0.44 0.12 0.04 -0.29 -0.08 -0.02 0.17 11 6 -0.01 -0.01 0.02 -0.01 -0.02 0.04 0.02 0.03 -0.04 12 1 0.10 0.17 -0.04 0.18 0.30 -0.08 -0.25 -0.42 0.11 13 1 0.01 -0.01 -0.24 0.02 -0.03 -0.39 -0.02 0.03 0.39 14 6 -0.01 0.01 0.02 0.01 -0.02 -0.04 0.02 -0.03 -0.04 15 1 0.10 -0.17 -0.04 -0.18 0.30 0.08 -0.25 0.42 0.11 16 1 0.01 0.01 -0.23 -0.02 -0.03 0.39 -0.02 -0.03 0.39 37 38 39 A A A Frequencies -- 2738.6366 2740.0760 2743.7147 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6286 4.6405 4.6335 IR Inten -- 57.6167 2.5175 25.3169 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 2 1 -0.42 -0.05 -0.30 -0.41 -0.05 -0.29 0.00 0.00 0.00 3 1 -0.15 0.06 0.44 -0.15 0.06 0.44 -0.01 0.00 0.04 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.04 0.06 0.00 0.06 0.09 0.00 -0.01 -0.02 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 8 1 -0.41 0.05 -0.30 0.41 -0.05 0.30 0.00 0.00 0.00 9 1 0.04 -0.06 0.00 -0.06 0.09 0.00 0.01 -0.02 0.00 10 1 -0.15 -0.06 0.44 0.15 0.06 -0.45 0.01 0.00 -0.04 11 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 0.02 12 1 -0.05 -0.09 0.03 0.02 0.04 -0.01 -0.27 -0.44 0.15 13 1 0.00 0.00 -0.04 0.00 0.00 -0.01 0.04 0.00 -0.46 14 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 -0.02 15 1 -0.05 0.09 0.03 -0.02 0.04 0.01 0.27 -0.44 -0.15 16 1 0.00 0.00 -0.04 0.00 0.00 0.01 -0.04 0.00 0.46 40 41 42 A A A Frequencies -- 2745.8004 2747.7278 2759.5659 Red. masses -- 1.0664 1.0550 1.0771 Frc consts -- 4.7373 4.6931 4.8326 IR Inten -- 83.5620 25.4562 48.9150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 2 1 0.04 0.00 0.03 -0.05 0.00 -0.04 0.08 0.01 0.05 3 1 0.00 0.00 0.00 -0.04 0.01 0.10 0.02 -0.01 -0.06 4 6 -0.03 -0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 5 1 0.36 0.57 -0.03 -0.11 -0.17 0.01 0.37 0.59 -0.03 6 6 -0.03 0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 7 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 8 1 0.04 0.00 0.03 -0.05 0.00 -0.04 -0.08 0.01 -0.05 9 1 0.36 -0.57 -0.03 -0.11 0.17 0.01 -0.37 0.59 0.03 10 1 0.00 0.00 0.00 -0.04 -0.01 0.10 -0.02 -0.01 0.06 11 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 12 1 0.07 0.11 -0.04 0.21 0.35 -0.12 -0.01 -0.02 0.01 13 1 -0.01 0.00 0.16 -0.04 0.01 0.51 0.00 0.00 -0.02 14 6 -0.01 0.01 -0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 15 1 0.07 -0.11 -0.04 0.21 -0.35 -0.12 0.01 -0.02 -0.01 16 1 -0.01 0.00 0.16 -0.04 -0.01 0.51 0.00 0.00 0.02 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 383.08045 397.40217 709.21310 X 1.00000 0.00003 -0.00247 Y -0.00003 1.00000 0.00000 Z 0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21795 0.12213 Rotational constants (GHZ): 4.71113 4.54135 2.54471 Zero-point vibrational energy 356542.0 (Joules/Mol) 85.21560 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.70 350.46 493.96 675.46 690.76 (Kelvin) 967.15 1099.20 1159.91 1321.53 1336.91 1355.99 1382.26 1431.65 1478.96 1541.93 1595.50 1614.70 1663.47 1681.61 1704.23 1716.91 1763.98 1824.62 1826.87 1846.73 1854.59 1860.71 1882.18 1904.71 1934.94 1948.62 2591.43 3832.42 3835.19 3853.06 3865.34 3940.28 3942.35 3947.59 3950.59 3953.36 3970.39 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.944 9.630 Vibration 1 0.609 1.933 3.111 Vibration 2 0.659 1.773 1.777 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.725175D-49 -49.139557 -113.148012 Total V=0 0.210782D+14 13.323833 30.679260 Vib (Bot) 0.210936D-61 -61.675849 -142.013891 Vib (Bot) 1 0.171266D+01 0.233670 0.538045 Vib (Bot) 2 0.803660D+00 -0.094928 -0.218580 Vib (Bot) 3 0.539711D+00 -0.267839 -0.616722 Vib (Bot) 4 0.359448D+00 -0.444364 -1.023185 Vib (Bot) 5 0.348325D+00 -0.458015 -1.054619 Vib (V=0) 0.613114D+01 0.787541 1.813381 Vib (V=0) 1 0.228415D+01 0.358725 0.825994 Vib (V=0) 2 0.144650D+01 0.160319 0.369149 Vib (V=0) 3 0.123572D+01 0.091921 0.211656 Vib (V=0) 4 0.111579D+01 0.047584 0.109567 Vib (V=0) 5 0.110937D+01 0.045076 0.103791 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117624D+06 5.070495 11.675246 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001747 0.000005925 -0.000001466 2 1 0.000001144 -0.000003783 -0.000000933 3 1 -0.000000062 -0.000001861 0.000001804 4 6 0.000004755 0.000003405 0.000002591 5 1 -0.000000771 0.000001218 -0.000001189 6 6 0.000001517 -0.000005995 -0.000001112 7 6 0.000002368 0.000004214 0.000003871 8 1 0.000000322 -0.000000338 -0.000000674 9 1 0.000000091 -0.000000416 0.000001045 10 1 0.000000043 -0.000000797 -0.000002074 11 6 -0.000003795 -0.000002869 -0.000003437 12 1 -0.000000881 0.000000720 -0.000000791 13 1 -0.000000411 -0.000001403 0.000000626 14 6 0.000000795 0.000002068 0.000006015 15 1 -0.000002947 0.000000069 -0.000001348 16 1 -0.000003913 -0.000000157 -0.000002927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006015 RMS 0.000002529 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004907 RMS 0.000001443 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03062 0.03093 0.03285 0.03378 Eigenvalues --- 0.03419 0.03961 0.04496 0.05969 0.06623 Eigenvalues --- 0.06832 0.07626 0.07642 0.07833 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14154 0.15160 Eigenvalues --- 0.15895 0.24479 0.24781 0.25343 0.25396 Eigenvalues --- 0.25456 0.25485 0.25957 0.27120 0.27345 Eigenvalues --- 0.27977 0.32128 0.36329 0.36528 0.38199 Eigenvalues --- 0.43745 0.71699 Angle between quadratic step and forces= 77.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009794 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09360 0.00000 0.00000 -0.00002 -0.00002 2.09358 R2 2.09852 0.00000 0.00000 -0.00001 -0.00001 2.09851 R3 2.83618 0.00000 0.00000 0.00000 0.00000 2.83618 R4 2.90481 0.00000 0.00000 0.00000 0.00000 2.90481 R5 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R6 2.52648 0.00000 0.00000 0.00001 0.00001 2.52649 R7 2.83618 0.00000 0.00000 0.00000 0.00000 2.83618 R8 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R9 2.09357 0.00000 0.00000 0.00001 0.00001 2.09358 R10 2.09852 0.00000 0.00000 -0.00001 -0.00001 2.09851 R11 2.90482 0.00000 0.00000 -0.00001 -0.00001 2.90481 R12 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 R13 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 R14 2.89999 0.00000 0.00000 0.00001 0.00001 2.90000 R15 2.08766 0.00000 0.00000 -0.00001 -0.00001 2.08765 R16 2.09203 0.00000 0.00000 -0.00001 -0.00001 2.09202 A1 1.84898 0.00000 0.00000 0.00002 0.00002 1.84901 A2 1.92052 0.00000 0.00000 0.00001 0.00001 1.92053 A3 1.91460 0.00000 0.00000 0.00000 0.00000 1.91460 A4 1.89552 0.00000 0.00000 0.00001 0.00001 1.89553 A5 1.91683 0.00000 0.00000 0.00001 0.00001 1.91684 A6 1.96379 0.00000 0.00000 -0.00005 -0.00005 1.96373 A7 2.00583 0.00000 0.00000 0.00000 0.00000 2.00583 A8 2.15385 0.00000 0.00000 0.00000 0.00000 2.15385 A9 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 A10 2.15384 0.00000 0.00000 0.00001 0.00001 2.15385 A11 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 A12 2.00583 0.00000 0.00000 -0.00001 -0.00001 2.00583 A13 1.92054 0.00000 0.00000 -0.00001 -0.00001 1.92053 A14 1.89551 0.00000 0.00000 0.00002 0.00002 1.89553 A15 1.96374 0.00000 0.00000 0.00000 0.00000 1.96373 A16 1.84902 0.00000 0.00000 -0.00001 -0.00001 1.84901 A17 1.91461 0.00000 0.00000 -0.00001 -0.00001 1.91460 A18 1.91682 0.00000 0.00000 0.00002 0.00002 1.91684 A19 1.92147 0.00000 0.00000 0.00001 0.00001 1.92148 A20 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A21 1.93523 0.00000 0.00000 -0.00002 -0.00002 1.93521 A22 1.85600 0.00000 0.00000 -0.00001 -0.00001 1.85599 A23 1.92465 0.00000 0.00000 0.00000 0.00000 1.92465 A24 1.91300 0.00000 0.00000 0.00002 0.00002 1.91302 A25 1.93524 0.00000 0.00000 -0.00003 -0.00003 1.93521 A26 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A27 1.91186 0.00000 0.00000 -0.00003 -0.00003 1.91183 A28 1.92463 0.00000 0.00000 0.00001 0.00001 1.92465 A29 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A30 1.85595 0.00000 0.00000 0.00005 0.00005 1.85599 D1 0.73907 0.00000 0.00000 -0.00009 -0.00009 0.73898 D2 -2.41855 0.00000 0.00000 -0.00010 -0.00010 -2.41865 D3 -1.27755 0.00000 0.00000 -0.00013 -0.00013 -1.27768 D4 1.84802 0.00000 0.00000 -0.00014 -0.00014 1.84788 D5 2.87981 0.00000 0.00000 -0.00011 -0.00011 2.87970 D6 -0.27780 0.00000 0.00000 -0.00013 -0.00013 -0.27793 D7 2.91557 0.00000 0.00000 0.00016 0.00016 2.91573 D8 -1.23298 0.00000 0.00000 0.00016 0.00016 -1.23282 D9 0.80198 0.00000 0.00000 0.00020 0.00020 0.80218 D10 -1.34218 0.00000 0.00000 0.00020 0.00020 -1.34198 D11 0.79247 0.00000 0.00000 0.00019 0.00019 0.79266 D12 2.82742 0.00000 0.00000 0.00023 0.00023 2.82766 D13 0.77150 0.00000 0.00000 0.00018 0.00018 0.77168 D14 2.90614 0.00000 0.00000 0.00018 0.00018 2.90631 D15 -1.34209 0.00000 0.00000 0.00022 0.00022 -1.34187 D16 0.02573 0.00000 0.00000 -0.00003 -0.00003 0.02570 D17 -3.13293 0.00000 0.00000 -0.00004 -0.00004 -3.13297 D18 -3.13293 0.00000 0.00000 -0.00004 -0.00004 -3.13297 D19 -0.00841 0.00000 0.00000 -0.00005 -0.00005 -0.00846 D20 -2.41879 0.00000 0.00000 0.00014 0.00014 -2.41865 D21 1.84772 0.00000 0.00000 0.00015 0.00015 1.84788 D22 -0.27805 0.00000 0.00000 0.00012 0.00012 -0.27793 D23 0.73883 0.00000 0.00000 0.00015 0.00015 0.73898 D24 -1.27784 0.00000 0.00000 0.00016 0.00016 -1.27768 D25 2.87957 0.00000 0.00000 0.00012 0.00012 2.87970 D26 2.90637 0.00000 0.00000 -0.00006 -0.00006 2.90631 D27 -1.34181 0.00000 0.00000 -0.00006 -0.00006 -1.34187 D28 0.77173 0.00000 0.00000 -0.00005 -0.00005 0.77168 D29 -1.23274 0.00000 0.00000 -0.00008 -0.00008 -1.23282 D30 0.80226 0.00000 0.00000 -0.00008 -0.00008 0.80218 D31 2.91581 0.00000 0.00000 -0.00007 -0.00007 2.91573 D32 0.79275 0.00000 0.00000 -0.00009 -0.00009 0.79266 D33 2.82775 0.00000 0.00000 -0.00009 -0.00009 2.82766 D34 -1.34189 0.00000 0.00000 -0.00009 -0.00009 -1.34198 D35 -1.03515 0.00000 0.00000 -0.00011 -0.00011 -1.03526 D36 3.11523 0.00000 0.00000 -0.00010 -0.00010 3.11513 D37 1.07775 0.00000 0.00000 -0.00016 -0.00016 1.07759 D38 3.11524 0.00000 0.00000 -0.00011 -0.00011 3.11513 D39 0.98244 0.00000 0.00000 -0.00009 -0.00009 0.98235 D40 -1.05504 0.00000 0.00000 -0.00016 -0.00016 -1.05520 D41 1.07770 0.00000 0.00000 -0.00011 -0.00011 1.07759 D42 -1.05511 0.00000 0.00000 -0.00010 -0.00010 -1.05520 D43 -3.09259 0.00000 0.00000 -0.00016 -0.00016 -3.09275 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000381 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.295421D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1079 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1105 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5008 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.337 -DE/DX = 0.0 ! ! R7 R(6,7) 1.5008 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0885 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1079 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1105 -DE/DX = 0.0 ! ! R11 R(7,11) 1.5372 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1071 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1047 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1071 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9389 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0376 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.6985 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6051 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.8264 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.5168 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9254 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.4062 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6618 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.406 -DE/DX = 0.0 ! ! A11 A(4,6,9) 121.6619 -DE/DX = 0.0 ! ! A12 A(7,6,9) 114.9256 -DE/DX = 0.0 ! ! A13 A(6,7,8) 110.0391 -DE/DX = 0.0 ! ! A14 A(6,7,10) 108.6047 -DE/DX = 0.0 ! ! A15 A(6,7,11) 112.5137 -DE/DX = 0.0 ! ! A16 A(8,7,10) 105.9411 -DE/DX = 0.0 ! ! A17 A(8,7,11) 109.699 -DE/DX = 0.0 ! ! A18 A(10,7,11) 109.8259 -DE/DX = 0.0 ! ! A19 A(7,11,12) 110.0919 -DE/DX = 0.0 ! ! A20 A(7,11,13) 109.54 -DE/DX = 0.0 ! ! A21 A(7,11,14) 110.8804 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.341 -DE/DX = 0.0 ! ! A23 A(12,11,14) 110.2742 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.607 -DE/DX = 0.0 ! ! A25 A(1,14,11) 110.8813 -DE/DX = 0.0 ! ! A26 A(1,14,15) 110.0927 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.5415 -DE/DX = 0.0 ! ! A28 A(11,14,15) 110.2733 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6079 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3378 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 42.3453 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -138.5727 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -73.1985 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 105.8835 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 165.0011 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -15.9169 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 167.0498 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -70.6443 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 45.9502 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -76.901 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 45.4049 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 161.9994 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 44.2034 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 166.5094 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -76.8961 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 1.4745 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) -179.504 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -179.5036 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) -0.4821 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) -138.5863 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) 105.8667 -DE/DX = 0.0 ! ! D22 D(4,6,7,11) -15.9308 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) 42.332 -DE/DX = 0.0 ! ! D24 D(9,6,7,10) -73.2149 -DE/DX = 0.0 ! ! D25 D(9,6,7,11) 164.9875 -DE/DX = 0.0 ! ! D26 D(6,7,11,12) 166.5227 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) -76.8802 -DE/DX = 0.0 ! ! D28 D(6,7,11,14) 44.2168 -DE/DX = 0.0 ! ! D29 D(8,7,11,12) -70.6307 -DE/DX = 0.0 ! ! D30 D(8,7,11,13) 45.9664 -DE/DX = 0.0 ! ! D31 D(8,7,11,14) 167.0633 -DE/DX = 0.0 ! ! D32 D(10,7,11,12) 45.4211 -DE/DX = 0.0 ! ! D33 D(10,7,11,13) 162.0182 -DE/DX = 0.0 ! ! D34 D(10,7,11,14) -76.8848 -DE/DX = 0.0 ! ! D35 D(7,11,14,1) -59.3099 -DE/DX = 0.0 ! ! D36 D(7,11,14,15) 178.4895 -DE/DX = 0.0 ! ! D37 D(7,11,14,16) 61.7505 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 178.4903 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 56.2897 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -60.4493 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 61.7475 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -60.4531 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -177.1921 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C6H10|LLT15|21-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.0404359221,1.4992536461,-0.0338182143|H,-0.21 53405285,2.3985777478,0.5891058172|H,0.1723603637,1.8738973207,-1.0573 169056|C,-1.2816649149,0.6568346185,-0.0807119682|H,-2.2091303155,1.21 29892723,-0.2045762439|C,-1.2692541357,-0.6774820887,0.002350649|C,-0. 0156431756,-1.4824654896,0.1839640565|H,-0.0477473974,-2.3850180378,-0 .4577120156|H,-2.1868301739,-1.2613192108,-0.0427710682|H,0.0189235534 ,-1.8531412157,1.2301914357|C,1.2538522941,-0.6724073839,-0.1243508003 |H,2.145629679,-1.2085795555,0.2467309349|H,1.3784022156,-0.5822448881 ,-1.220671909|C,1.1756034437,0.7264601201,0.5018076227|H,2.1035598665, 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Kearns Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 21 13:38:21 2017.