Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023230/Gau-20563.inp" -scrdir="/home/scan-user-1/run/10023230/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20564. 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: ES64L-G09RevD.01 24-Apr-2013 24-Nov-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3100490.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-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 -2.40445 0.00001 0.41854 C -0.75851 -0.69462 -0.97085 C -0.75851 0.6946 -0.97087 H -2.20087 0.00003 1.49817 H -0.50627 -1.34456 -1.79211 H -0.50625 1.34453 -1.79213 H -3.48776 0.00001 0.23956 O -1.81586 1.14799 -0.18559 O -1.81587 -1.14799 -0.18556 C 2.10957 0.70387 -0.72681 C 2.10957 -0.70389 -0.72679 C 1.19398 -1.36453 0.07818 C 0.79257 -0.77907 1.41671 C 0.79258 0.77909 1.4167 C 1.194 1.36453 0.07816 H 2.64918 1.24437 -1.50209 H 2.64918 -1.24441 -1.50207 H 1.08855 -2.4447 -0.01232 H -0.18073 -1.18348 1.71562 H -0.18072 1.18352 1.7156 H 1.08857 2.44469 -0.01236 H 1.50802 1.14191 2.16775 H 1.50802 -1.14188 2.16776 Add virtual bond connecting atoms C12 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms C15 and C3 Dist= 4.38D+00. Add virtual bond connecting atoms H19 and H4 Dist= 4.44D+00. Add virtual bond connecting atoms H20 and H4 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.098 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4245 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4245 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.3155 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.3155 calculate D2E/DX2 analytically ! ! R12 R(4,19) 2.3514 calculate D2E/DX2 analytically ! ! R13 R(4,20) 2.3514 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4078 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3866 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3866 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5151 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0891 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5582 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0955 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.0989 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5151 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.0955 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.0989 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0596 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.8876 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.8877 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7871 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7872 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3902 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.1075 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9951 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 106.8176 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 114.2776 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 88.4753 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 106.8886 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.1083 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9957 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 106.8169 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 114.2781 calculate D2E/DX2 analytically ! ! A17 A(6,3,15) 88.4736 calculate D2E/DX2 analytically ! ! A18 A(8,3,15) 106.888 calculate D2E/DX2 analytically ! ! A19 A(1,4,19) 104.4812 calculate D2E/DX2 analytically ! ! A20 A(1,4,20) 104.4815 calculate D2E/DX2 analytically ! ! A21 A(19,4,20) 60.4403 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 106.8829 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 106.883 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 118.4537 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 119.7791 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 120.286 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 118.4533 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 119.7792 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 120.2861 calculate D2E/DX2 analytically ! ! A30 A(2,12,11) 98.9714 calculate D2E/DX2 analytically ! ! A31 A(2,12,13) 93.7297 calculate D2E/DX2 analytically ! ! A32 A(2,12,18) 99.6525 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.2455 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 119.2242 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 115.5321 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 112.731 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 109.4979 calculate D2E/DX2 analytically ! ! A38 A(12,13,23) 107.682 calculate D2E/DX2 analytically ! ! A39 A(14,13,19) 111.6634 calculate D2E/DX2 analytically ! ! A40 A(14,13,23) 109.2788 calculate D2E/DX2 analytically ! ! A41 A(19,13,23) 105.6679 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.731 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 111.6634 calculate D2E/DX2 analytically ! ! A44 A(13,14,22) 109.2788 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 109.4981 calculate D2E/DX2 analytically ! ! A46 A(15,14,22) 107.6821 calculate D2E/DX2 analytically ! ! A47 A(20,14,22) 105.6678 calculate D2E/DX2 analytically ! ! A48 A(3,15,10) 98.9706 calculate D2E/DX2 analytically ! ! A49 A(3,15,14) 93.7292 calculate D2E/DX2 analytically ! ! A50 A(3,15,21) 99.6521 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.2458 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 119.2245 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 115.5323 calculate D2E/DX2 analytically ! ! A54 A(4,19,13) 123.5207 calculate D2E/DX2 analytically ! ! A55 A(4,20,14) 123.5206 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,19) 148.6786 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,20) -148.6784 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,19) -90.3015 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,20) -27.6585 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,19) 27.6584 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,20) 90.3014 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 110.4614 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -128.355 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -9.0355 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -110.4609 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 128.3553 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 9.0359 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) -0.0027 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) 143.6743 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,15) -101.1748 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) -143.6764 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) 0.0006 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,15) 115.1515 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,6) 101.172 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,8) -115.151 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,15) -0.0001 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -5.6442 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) -154.4285 calculate D2E/DX2 analytically ! ! D24 D(12,2,9,1) 109.4616 calculate D2E/DX2 analytically ! ! D25 D(3,2,12,11) -56.5224 calculate D2E/DX2 analytically ! ! D26 D(3,2,12,13) 64.8983 calculate D2E/DX2 analytically ! ! D27 D(3,2,12,18) -178.408 calculate D2E/DX2 analytically ! ! D28 D(5,2,12,11) 71.9727 calculate D2E/DX2 analytically ! ! D29 D(5,2,12,13) -166.6066 calculate D2E/DX2 analytically ! ! D30 D(5,2,12,18) -49.9129 calculate D2E/DX2 analytically ! ! D31 D(9,2,12,11) -173.0815 calculate D2E/DX2 analytically ! ! D32 D(9,2,12,13) -51.6608 calculate D2E/DX2 analytically ! ! D33 D(9,2,12,18) 65.0329 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 5.6432 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) 154.4305 calculate D2E/DX2 analytically ! ! D36 D(15,3,8,1) -109.4617 calculate D2E/DX2 analytically ! ! D37 D(2,3,15,10) 56.5226 calculate D2E/DX2 analytically ! ! D38 D(2,3,15,14) -64.8982 calculate D2E/DX2 analytically ! ! D39 D(2,3,15,21) 178.4081 calculate D2E/DX2 analytically ! ! D40 D(6,3,15,10) -71.9725 calculate D2E/DX2 analytically ! ! D41 D(6,3,15,14) 166.6067 calculate D2E/DX2 analytically ! ! D42 D(6,3,15,21) 49.9129 calculate D2E/DX2 analytically ! ! D43 D(8,3,15,10) 173.0818 calculate D2E/DX2 analytically ! ! D44 D(8,3,15,14) 51.661 calculate D2E/DX2 analytically ! ! D45 D(8,3,15,21) -65.0328 calculate D2E/DX2 analytically ! ! D46 D(1,4,19,13) 72.5852 calculate D2E/DX2 analytically ! ! D47 D(20,4,19,13) -26.0674 calculate D2E/DX2 analytically ! ! D48 D(1,4,20,14) -72.5849 calculate D2E/DX2 analytically ! ! D49 D(19,4,20,14) 26.0672 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) 0.0008 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) 166.1607 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,12) -166.1597 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,17) 0.0002 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,3) -65.248 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) 34.4391 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) -171.6761 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,3) 100.84 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) -159.4729 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) -5.588 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,2) 65.2478 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) -34.4403 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) 171.6767 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,2) -100.8398 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) 159.4721 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) 5.5892 calculate D2E/DX2 analytically ! ! D66 D(2,12,13,14) -70.0223 calculate D2E/DX2 analytically ! ! D67 D(2,12,13,19) 54.9324 calculate D2E/DX2 analytically ! ! D68 D(2,12,13,23) 169.362 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) 32.6226 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 157.5773 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,23) -87.9931 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) -172.5757 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -47.621 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,23) 66.8085 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) -0.0003 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 123.7651 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,22) -119.6975 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,15) -123.7657 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,20) -0.0002 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,22) 116.5372 calculate D2E/DX2 analytically ! ! D81 D(23,13,14,15) 119.6968 calculate D2E/DX2 analytically ! ! D82 D(23,13,14,20) -116.5377 calculate D2E/DX2 analytically ! ! D83 D(23,13,14,22) -0.0004 calculate D2E/DX2 analytically ! ! D84 D(12,13,19,4) -101.4559 calculate D2E/DX2 analytically ! ! D85 D(14,13,19,4) 24.1149 calculate D2E/DX2 analytically ! ! D86 D(23,13,19,4) 142.825 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,3) 70.0219 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,10) -32.6217 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,21) 172.5748 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,3) -54.9329 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,10) -157.5765 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 47.62 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,3) -169.3624 calculate D2E/DX2 analytically ! ! D94 D(22,14,15,10) 87.994 calculate D2E/DX2 analytically ! ! D95 D(22,14,15,21) -66.8096 calculate D2E/DX2 analytically ! ! D96 D(13,14,20,4) -24.1146 calculate D2E/DX2 analytically ! ! D97 D(15,14,20,4) 101.4563 calculate D2E/DX2 analytically ! ! D98 D(22,14,20,4) -142.8245 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404446 0.000011 0.418537 2 6 0 -0.758508 -0.694621 -0.970848 3 6 0 -0.758513 0.694596 -0.970869 4 1 0 -2.200869 0.000025 1.498172 5 1 0 -0.506271 -1.344564 -1.792106 6 1 0 -0.506245 1.344527 -1.792125 7 1 0 -3.487762 0.000014 0.239560 8 8 0 -1.815859 1.147993 -0.185590 9 8 0 -1.815867 -1.147990 -0.185561 10 6 0 2.109574 0.703866 -0.726806 11 6 0 2.109571 -0.703890 -0.726793 12 6 0 1.193981 -1.364526 0.078177 13 6 0 0.792572 -0.779065 1.416713 14 6 0 0.792580 0.779093 1.416701 15 6 0 1.194003 1.364527 0.078159 16 1 0 2.649184 1.244370 -1.502094 17 1 0 2.649181 -1.244412 -1.502068 18 1 0 1.088547 -2.444695 -0.012317 19 1 0 -0.180727 -1.183480 1.715620 20 1 0 -0.180716 1.183523 1.715599 21 1 0 1.088567 2.444693 -0.012363 22 1 0 1.508023 1.141910 2.167745 23 1 0 1.508016 -1.141879 2.167758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263187 0.000000 3 C 2.263182 1.389217 0.000000 4 H 1.098661 2.942618 2.942615 0.000000 5 H 3.209033 1.077272 2.212743 3.937704 0.000000 6 H 3.209037 2.212749 1.077270 3.937701 2.689091 7 H 1.098001 3.065360 3.065352 1.800055 3.850305 8 O 1.424523 2.264917 1.392915 2.073914 3.241721 9 O 1.424523 1.392920 2.264913 2.073915 2.081987 10 C 4.709947 3.200190 2.878468 4.901616 3.489065 11 C 4.709948 2.878459 3.200194 4.901618 2.896202 12 C 3.863481 2.315478 3.025345 3.924715 2.527689 13 C 3.438639 2.848408 3.205946 3.094238 3.507606 14 C 3.438644 3.205947 2.848424 3.094240 4.061204 15 C 3.863495 3.025360 2.315510 3.924724 3.705131 16 H 5.547651 3.956548 3.492399 5.837209 4.091892 17 H 5.547653 3.492393 3.956552 5.837212 3.170336 18 H 4.285233 2.719035 3.766378 4.367893 2.630852 19 H 2.833373 2.791044 3.328397 2.351370 3.526481 20 H 2.833381 3.328403 2.791059 2.351374 4.336036 21 H 4.285240 3.766387 2.719058 4.367895 4.479895 22 H 4.435209 4.284947 3.897201 3.938034 5.091204 23 H 4.435205 3.897181 4.284947 3.938035 4.447354 6 7 8 9 10 6 H 0.000000 7 H 3.850312 0.000000 8 O 2.081987 2.072165 0.000000 9 O 3.241728 2.072166 2.295983 0.000000 10 C 2.896180 5.723586 3.987379 4.373946 0.000000 11 C 3.489045 5.723588 4.373942 3.987383 1.407756 12 C 3.705100 4.879214 3.929563 3.029130 2.400948 13 C 4.061183 4.507096 3.617297 3.083398 2.920317 14 C 3.507596 4.507100 3.083404 3.617304 2.516894 15 C 2.527688 4.879228 3.029145 3.929581 1.386619 16 H 3.170313 6.499530 4.656080 5.233863 1.088299 17 H 4.091876 6.499533 5.233861 4.656087 2.165178 18 H 4.479875 5.194482 4.623095 3.185448 3.386211 19 H 4.336018 3.809973 3.424036 2.507874 3.843566 20 H 3.526474 3.809979 2.507882 3.424045 3.382431 21 H 2.630845 5.194488 3.185456 4.623106 2.140879 22 H 4.447347 5.475371 4.072642 4.672252 2.988674 23 H 5.091182 5.475369 4.672248 4.072634 3.485276 11 12 13 14 15 11 C 0.000000 12 C 1.386622 0.000000 13 C 2.516894 1.515115 0.000000 14 C 2.920320 2.558881 1.558158 0.000000 15 C 2.400950 2.729053 2.558879 1.515113 0.000000 16 H 2.165177 3.379528 4.007584 3.490390 2.151555 17 H 1.088299 2.151560 3.490391 4.007587 3.379530 18 H 2.140880 1.089069 2.214509 3.538714 3.811755 19 H 3.382433 2.145651 1.095540 2.210966 3.326184 20 H 3.843569 3.326183 2.210967 1.095540 2.145652 21 H 3.386212 3.811753 3.538713 2.214510 1.089068 22 H 3.485282 3.278283 2.183132 1.098891 2.124744 23 H 2.988667 2.124744 1.098892 2.183133 3.278277 16 17 18 19 20 16 H 0.000000 17 H 2.488782 0.000000 18 H 4.273666 2.468930 0.000000 19 H 4.925092 4.285511 2.487466 0.000000 20 H 4.285509 4.925096 4.214343 2.367003 0.000000 21 H 2.468927 4.273667 4.889388 4.214341 2.487465 22 H 3.844537 4.523749 4.218100 2.909249 1.748716 23 H 4.523744 3.844528 2.574104 1.748717 2.909254 21 22 23 21 H 0.000000 22 H 2.574113 0.000000 23 H 4.218100 2.283789 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.404446 -0.000011 0.418537 2 6 0 0.758508 0.694621 -0.970848 3 6 0 0.758513 -0.694596 -0.970869 4 1 0 2.200869 -0.000025 1.498172 5 1 0 0.506271 1.344564 -1.792106 6 1 0 0.506245 -1.344527 -1.792125 7 1 0 3.487762 -0.000013 0.239560 8 8 0 1.815859 -1.147993 -0.185590 9 8 0 1.815867 1.147990 -0.185561 10 6 0 -2.109574 -0.703866 -0.726806 11 6 0 -2.109571 0.703890 -0.726793 12 6 0 -1.193981 1.364526 0.078177 13 6 0 -0.792572 0.779065 1.416713 14 6 0 -0.792580 -0.779093 1.416701 15 6 0 -1.194003 -1.364527 0.078159 16 1 0 -2.649184 -1.244370 -1.502094 17 1 0 -2.649181 1.244412 -1.502068 18 1 0 -1.088547 2.444695 -0.012317 19 1 0 0.180727 1.183480 1.715620 20 1 0 0.180716 -1.183523 1.715599 21 1 0 -1.088567 -2.444693 -0.012363 22 1 0 -1.508023 -1.141910 2.167745 23 1 0 -1.508016 1.141879 2.167758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100554 1.0126967 0.9486305 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.543744533497 -0.000020005741 0.790920329525 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.543744533497 -0.000020005741 0.790920329525 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.543744533497 -0.000020005741 0.790920329525 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.543744533497 -0.000020005741 0.790920329525 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.433372269405 1.312643734155 -1.834636813614 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.433372269405 1.312643734155 -1.834636813614 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.433372269405 1.312643734155 -1.834636813614 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.433372269405 1.312643734155 -1.834636813614 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.433382142787 -1.312595934993 -1.834676497863 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.433382142787 -1.312595934993 -1.834676497863 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.433382142787 -1.312595934993 -1.834676497863 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.433382142787 -1.312595934993 -1.834676497863 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.159039756547 -0.000046524150 2.831134803003 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.159039756547 -0.000046524150 2.831134803003 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.956713220106 2.540857929020 -3.386589518056 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.956713220106 2.540857929020 -3.386589518056 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.956664909411 -2.540787607396 -3.386625422852 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.956664909411 -2.540787607396 -3.386625422852 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.590915088871 -0.000025343698 0.452702815440 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.590915088871 -0.000025343698 0.452702815440 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.431476649114 -2.169391771183 -0.350714249957 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.431476649114 -2.169391771183 -0.350714249957 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.431476649114 -2.169391771183 -0.350714249957 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.431476649114 -2.169391771183 -0.350714249957 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.431491064930 2.169387304581 -0.350659447899 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.431491064930 2.169387304581 -0.350659447899 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.431491064930 2.169387304581 -0.350659447899 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.431491064930 2.169387304581 -0.350659447899 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.986516809668 -1.330114573157 -1.373464268693 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.986516809668 -1.330114573157 -1.373464268693 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.986516809668 -1.330114573157 -1.373464268693 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.986516809668 -1.330114573157 -1.373464268693 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.986511570909 1.330158728770 -1.373439702253 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -3.986511570909 1.330158728770 -1.373439702253 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -3.986511570909 1.330158728770 -1.373439702253 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.986511570909 1.330158728770 -1.373439702253 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.256297422889 2.578580122235 0.147733142936 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -2.256297422889 2.578580122235 0.147733142936 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -2.256297422889 2.578580122235 0.147733142936 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.256297422889 2.578580122235 0.147733142936 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.497744166609 1.472219293480 2.677199601944 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.497744166609 1.472219293480 2.677199601944 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.497744166609 1.472219293480 2.677199601944 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.497744166609 1.472219293480 2.677199601944 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -1.497758808014 -1.472272598287 2.677176925231 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -1.497758808014 -1.472272598287 2.677176925231 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -1.497758808014 -1.472272598287 2.677176925231 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -1.497758808014 -1.472272598287 2.677176925231 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -2.256338162460 -2.578582649902 0.147699127866 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -2.256338162460 -2.578582649902 0.147699127866 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -2.256338162460 -2.578582649902 0.147699127866 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -2.256338162460 -2.578582649902 0.147699127866 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -5.006231762977 -2.351519271871 -2.838546262805 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -5.006231762977 -2.351519271871 -2.838546262805 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -5.006226854739 2.351597112585 -2.838497129926 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -5.006226854739 2.351597112585 -2.838497129926 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -2.057056368054 4.619803741704 -0.023275733733 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -2.057056368054 4.619803741704 -0.023275733733 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 0.341524265153 2.236453185095 3.242051971147 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 0.341524265153 2.236453185095 3.242051971147 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 0.341504201872 -2.236534240627 3.242012286898 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 0.341504201872 -2.236534240627 3.242012286898 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -2.057092667654 -4.619800535719 -0.023362661135 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -2.057092667654 -4.619800535719 -0.023362661135 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -2.849750030774 -2.157897583388 4.096444398978 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -2.849750030774 -2.157897583388 4.096444398978 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.849737500955 2.157838171911 4.096468965417 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -2.849737500955 2.157838171911 4.096468965417 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5232225699 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668972 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.50D-01 2.20D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.80D-02 5.66D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 6.24D-04 4.16D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.63D-06 2.12D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.93D-09 8.85D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.97D-12 2.70D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.31D-15 6.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23612 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01935 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30953 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67571 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10568 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 2 2S 0.00007 0.00034 0.04864 -0.00058 0.00000 3 2PX -0.00003 -0.00016 -0.00077 -0.00008 0.00000 4 2PY -0.00041 0.00008 0.00000 0.00000 -0.00008 5 2PZ -0.00004 -0.00020 -0.00066 -0.00010 0.00000 6 3S -0.00055 -0.00280 -0.01350 0.00274 0.00000 7 3PX 0.00008 0.00042 0.00060 -0.00136 0.00000 8 3PY 0.00112 -0.00022 0.00000 0.00000 -0.00025 9 3PZ 0.00011 0.00057 -0.00001 -0.00099 0.00000 10 4XX 0.00002 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00008 0.00038 -0.00875 0.00003 0.00000 12 4ZZ 0.00002 0.00010 -0.00878 0.00002 0.00000 13 4XY 0.00013 -0.00003 0.00000 0.00000 -0.00002 14 4XZ 0.00002 0.00009 0.00006 0.00025 0.00000 15 4YZ 0.00016 -0.00003 0.00000 0.00000 -0.00003 16 2 C 1S -0.00001 0.00001 -0.00012 0.70174 0.70266 17 2S -0.00012 0.00029 -0.00038 0.03459 0.03562 18 2PX -0.00018 0.00019 0.00006 0.00041 0.00036 19 2PY -0.00007 0.00014 0.00014 0.00024 -0.00010 20 2PZ -0.00014 0.00015 0.00002 0.00060 0.00067 21 3S 0.00148 -0.00171 0.00089 -0.00715 -0.01900 22 3PX 0.00090 -0.00064 0.00066 0.00005 -0.00024 23 3PY 0.00031 -0.00056 -0.00057 -0.00048 0.00480 24 3PZ 0.00084 -0.00048 0.00080 -0.00080 -0.00264 25 4XX -0.00010 0.00008 0.00007 -0.00639 -0.00612 26 4YY -0.00015 0.00002 -0.00003 -0.00645 -0.00590 27 4ZZ -0.00006 0.00003 -0.00003 -0.00634 -0.00605 28 4XY -0.00002 0.00008 -0.00004 0.00009 -0.00002 29 4XZ -0.00005 0.00005 0.00018 0.00019 0.00019 30 4YZ -0.00002 0.00007 0.00000 -0.00007 -0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70233 -0.70208 32 2S 0.00022 0.00022 -0.00038 0.03462 -0.03559 33 2PX 0.00024 0.00011 0.00006 0.00041 -0.00036 34 2PY -0.00011 -0.00010 -0.00014 -0.00024 -0.00010 35 2PZ 0.00019 0.00009 0.00002 0.00060 -0.00067 36 3S -0.00201 -0.00102 0.00089 -0.00717 0.01899 37 3PX -0.00108 -0.00025 0.00066 0.00005 0.00024 38 3PY 0.00050 0.00040 0.00057 0.00047 0.00480 39 3PZ -0.00096 -0.00013 0.00080 -0.00080 0.00264 40 4XX 0.00012 0.00004 0.00007 -0.00639 0.00611 41 4YY 0.00014 -0.00003 -0.00003 -0.00645 0.00589 42 4ZZ 0.00007 0.00000 -0.00003 -0.00635 0.00604 43 4XY -0.00005 -0.00006 0.00004 -0.00009 -0.00002 44 4XZ 0.00007 0.00003 0.00018 0.00019 -0.00019 45 4YZ -0.00004 -0.00006 0.00000 0.00007 -0.00001 46 4 H 1S 0.00002 0.00011 -0.00007 -0.00013 0.00000 47 2S 0.00003 0.00016 0.00276 -0.00005 0.00000 48 5 H 1S -0.00002 0.00012 0.00006 -0.00026 -0.00012 49 2S 0.00008 0.00009 0.00039 0.00139 0.00070 50 6 H 1S 0.00006 0.00010 0.00006 -0.00026 0.00012 51 2S -0.00004 0.00012 0.00039 0.00139 -0.00070 52 7 H 1S 0.00003 0.00017 -0.00018 -0.00007 0.00000 53 2S 0.00003 0.00013 0.00240 0.00015 0.00000 54 8 O 1S 0.82447 0.55290 -0.00007 -0.00003 0.00014 55 2S 0.02134 0.01439 0.00001 0.00009 0.00035 56 2PX -0.00022 -0.00014 -0.00009 0.00008 -0.00006 57 2PY 0.00074 0.00047 0.00000 0.00004 0.00003 58 2PZ -0.00009 -0.00004 -0.00006 0.00006 -0.00002 59 3S 0.01107 0.00719 0.00114 0.00000 -0.00351 60 3PX -0.00035 -0.00011 0.00053 -0.00028 0.00045 61 3PY 0.00026 0.00029 -0.00039 -0.00072 -0.00031 62 3PZ -0.00013 -0.00008 0.00039 -0.00014 -0.00008 63 4XX -0.00684 -0.00456 -0.00010 -0.00015 0.00038 64 4YY -0.00687 -0.00466 -0.00050 -0.00004 0.00038 65 4ZZ -0.00684 -0.00457 -0.00002 -0.00008 0.00034 66 4XY -0.00001 0.00000 -0.00016 0.00009 -0.00017 67 4XZ -0.00002 -0.00004 -0.00020 -0.00032 0.00037 68 4YZ -0.00001 -0.00001 -0.00020 0.00004 -0.00013 69 9 O 1S -0.55289 0.82448 -0.00007 -0.00003 -0.00014 70 2S -0.01428 0.02141 0.00001 0.00009 -0.00035 71 2PX 0.00015 -0.00022 -0.00009 0.00008 0.00006 72 2PY 0.00051 -0.00072 0.00000 -0.00004 0.00003 73 2PZ 0.00007 -0.00007 -0.00006 0.00006 0.00002 74 3S -0.00751 0.01085 0.00114 0.00000 0.00351 75 3PX 0.00029 -0.00024 0.00053 -0.00028 -0.00045 76 3PY 0.00013 -0.00037 0.00039 0.00072 -0.00031 77 3PZ 0.00009 -0.00012 0.00039 -0.00014 0.00008 78 4XX 0.00460 -0.00681 -0.00010 -0.00015 -0.00038 79 4YY 0.00459 -0.00692 -0.00050 -0.00004 -0.00038 80 4ZZ 0.00460 -0.00682 -0.00002 -0.00008 -0.00034 81 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 82 4XZ 0.00000 -0.00005 -0.00020 -0.00032 -0.00037 83 4YZ -0.00001 0.00001 0.00020 -0.00004 -0.00013 84 10 C 1S 0.00002 0.00001 -0.00002 -0.00008 0.00004 85 2S 0.00010 0.00004 -0.00007 -0.00010 0.00006 86 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 87 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 88 2PZ -0.00001 -0.00002 0.00001 0.00003 0.00001 89 3S -0.00114 -0.00028 0.00019 0.00041 0.00110 90 3PX -0.00045 -0.00010 0.00024 -0.00002 0.00054 91 3PY -0.00022 0.00015 0.00025 -0.00017 0.00035 92 3PZ -0.00028 -0.00001 0.00019 -0.00007 0.00056 93 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 94 4YY 0.00002 0.00001 -0.00003 -0.00006 0.00005 95 4ZZ 0.00004 0.00002 -0.00003 -0.00007 0.00004 96 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 97 4XZ -0.00002 -0.00001 0.00002 0.00000 -0.00001 98 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 99 11 C 1S -0.00002 0.00002 -0.00002 -0.00008 -0.00004 100 2S -0.00008 0.00008 -0.00007 -0.00010 -0.00006 101 2PX -0.00001 0.00000 -0.00002 -0.00007 -0.00005 102 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 103 2PZ 0.00001 -0.00002 0.00001 0.00003 -0.00001 104 3S 0.00094 -0.00069 0.00019 0.00041 -0.00110 105 3PX 0.00038 -0.00026 0.00024 -0.00002 -0.00054 106 3PY -0.00026 -0.00006 -0.00025 0.00017 0.00035 107 3PZ 0.00026 -0.00011 0.00019 -0.00007 -0.00056 108 4XX -0.00001 0.00000 -0.00001 -0.00006 -0.00003 109 4YY -0.00001 0.00002 -0.00003 -0.00006 -0.00005 110 4ZZ -0.00003 0.00004 -0.00003 -0.00007 -0.00004 111 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 112 4XZ 0.00001 -0.00002 0.00002 0.00000 0.00001 113 4YZ 0.00001 0.00000 0.00000 0.00006 0.00006 114 12 C 1S 0.00002 -0.00001 0.00004 -0.00011 -0.00022 115 2S 0.00011 -0.00010 0.00012 -0.00041 -0.00085 116 2PX 0.00000 0.00002 0.00003 -0.00010 -0.00008 117 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 118 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 119 3S -0.00094 0.00067 -0.00079 0.00148 0.00369 120 3PX -0.00004 -0.00012 -0.00019 0.00090 0.00076 121 3PY 0.00043 -0.00023 0.00067 -0.00037 -0.00137 122 3PZ -0.00006 -0.00023 -0.00037 0.00000 -0.00002 123 4XX -0.00001 0.00002 0.00004 -0.00005 -0.00013 124 4YY 0.00001 -0.00001 0.00004 -0.00020 -0.00028 125 4ZZ 0.00001 -0.00001 0.00003 -0.00013 -0.00020 126 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 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-0.00013 0.00015 147 2PY 0.00001 -0.00001 -0.00004 -0.00004 -0.00001 148 2PZ -0.00003 -0.00002 0.00000 0.00020 -0.00027 149 3S -0.00030 0.00040 0.00051 -0.00023 -0.00029 150 3PX 0.00006 0.00010 0.00002 0.00054 -0.00141 151 3PY -0.00019 -0.00004 -0.00001 0.00019 -0.00084 152 3PZ 0.00046 -0.00001 -0.00041 -0.00027 0.00056 153 4XX 0.00003 -0.00001 -0.00003 -0.00006 0.00011 154 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 155 4ZZ -0.00001 -0.00003 0.00002 -0.00011 0.00016 156 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 157 4XZ -0.00003 -0.00001 0.00003 0.00001 -0.00003 158 4YZ 0.00001 0.00000 0.00001 0.00004 0.00003 159 15 C 1S -0.00002 -0.00001 0.00004 -0.00011 0.00022 160 2S -0.00014 -0.00005 0.00012 -0.00041 0.00085 161 2PX 0.00000 0.00002 0.00003 -0.00010 0.00008 162 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 163 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 164 3S 0.00112 0.00026 -0.00079 0.00148 -0.00369 165 3PX -0.00001 -0.00013 -0.00019 0.00090 -0.00076 166 3PY 0.00049 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0.000631 0.000000 0.000020 0.000298 17 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 18 H -0.000038 -0.008907 0.001100 0.000009 -0.000380 -0.000034 19 H -0.000290 -0.010501 0.000554 -0.001799 0.000522 -0.000050 20 H -0.000290 0.000554 -0.010501 -0.001799 -0.000050 0.000522 21 H -0.000038 0.001100 -0.008907 0.000009 -0.000034 -0.000380 22 H -0.000014 0.000341 0.002065 0.000088 0.000003 -0.000059 23 H -0.000014 0.002065 0.000341 0.000088 -0.000059 0.000003 7 8 9 10 11 12 1 C 0.366201 0.255634 0.255635 -0.000126 -0.000126 0.000261 2 C 0.003981 -0.039162 0.230628 -0.022838 -0.016903 0.109700 3 C 0.003980 0.230631 -0.039162 -0.016900 -0.022839 -0.006324 4 H -0.072749 -0.050905 -0.050905 -0.000061 -0.000061 0.000713 5 H 0.000082 0.002500 -0.036734 0.002108 -0.004215 -0.018641 6 H 0.000082 -0.036733 0.002500 -0.004215 0.002108 0.001041 7 H 0.618340 -0.035478 -0.035478 0.000006 0.000006 -0.000074 8 O -0.035478 8.190594 -0.042474 0.000580 0.000474 -0.000388 9 O -0.035478 -0.042474 8.190598 0.000474 0.000580 -0.010800 10 C 0.000006 0.000580 0.000474 4.906266 0.509958 -0.043949 11 C 0.000006 0.000474 0.000580 0.509958 4.906277 0.553370 12 C -0.000074 -0.000388 -0.010800 -0.043949 0.553370 4.999292 13 C 0.000065 0.000320 -0.004493 -0.031230 -0.023524 0.374482 14 C 0.000065 -0.004492 0.000320 -0.023524 -0.031229 -0.033026 15 C -0.000074 -0.010800 -0.000388 0.553376 -0.043950 -0.022705 16 H 0.000000 -0.000014 0.000001 0.367131 -0.051749 0.006076 17 H 0.000000 0.000001 -0.000014 -0.051749 0.367132 -0.052127 18 H 0.000000 -0.000011 0.000524 0.007379 -0.042416 0.361915 19 H 0.000258 0.000123 0.013072 0.001073 0.003494 -0.033809 20 H 0.000258 0.013072 0.000123 0.003494 0.001073 0.001388 21 H 0.000000 0.000524 -0.000011 -0.042416 0.007379 0.000137 22 H -0.000002 0.000029 -0.000028 -0.005866 0.001689 0.002384 23 H -0.000002 -0.000028 0.000029 0.001689 -0.005867 -0.039440 13 14 15 16 17 18 1 C -0.000445 -0.000445 0.000261 0.000000 0.000000 -0.000038 2 C -0.004124 -0.014419 -0.006324 -0.000074 0.000631 -0.008907 3 C -0.014420 -0.004123 0.109696 0.000631 -0.000074 0.001100 4 H 0.000522 0.000522 0.000713 0.000000 0.000000 0.000009 5 H 0.000462 0.000286 0.001041 0.000020 0.000298 -0.000380 6 H 0.000286 0.000462 -0.018639 0.000298 0.000020 -0.000034 7 H 0.000065 0.000065 -0.000074 0.000000 0.000000 0.000000 8 O 0.000320 -0.004492 -0.010800 -0.000014 0.000001 -0.000011 9 O -0.004493 0.000320 -0.000388 0.000001 -0.000014 0.000524 10 C -0.031230 -0.023524 0.553376 0.367131 -0.051749 0.007379 11 C -0.023524 -0.031229 -0.043950 -0.051749 0.367132 -0.042416 12 C 0.374482 -0.033026 -0.022705 0.006076 -0.052127 0.361915 13 C 5.060551 0.333676 -0.033026 -0.000156 0.005698 -0.051198 14 C 0.333676 5.060549 0.374483 0.005698 -0.000156 0.005215 15 C -0.033026 0.374483 4.999289 -0.052127 0.006076 0.000137 16 H -0.000156 0.005698 -0.052127 0.624217 -0.007408 -0.000145 17 H 0.005698 -0.000156 0.006076 -0.007408 0.624216 -0.007993 18 H -0.051198 0.005215 0.000137 -0.000145 -0.007993 0.613630 19 H 0.352750 -0.027674 0.001388 0.000017 -0.000199 -0.000666 20 H -0.027674 0.352750 -0.033808 -0.000199 0.000017 -0.000156 21 H 0.005215 -0.051198 0.361915 -0.007994 -0.000145 -0.000004 22 H -0.034063 0.375827 -0.039440 -0.000050 -0.000001 -0.000112 23 H 0.375827 -0.034063 0.002384 -0.000001 -0.000050 -0.000656 19 20 21 22 23 1 C -0.000290 -0.000290 -0.000038 -0.000014 -0.000014 2 C -0.010501 0.000554 0.001100 0.000341 0.002065 3 C 0.000554 -0.010501 -0.008907 0.002065 0.000341 4 H -0.001799 -0.001799 0.000009 0.000088 0.000088 5 H 0.000522 -0.000050 -0.000034 0.000003 -0.000059 6 H -0.000050 0.000522 -0.000380 -0.000059 0.000003 7 H 0.000258 0.000258 0.000000 -0.000002 -0.000002 8 O 0.000123 0.013072 0.000524 0.000029 -0.000028 9 O 0.013072 0.000123 -0.000011 -0.000028 0.000029 10 C 0.001073 0.003494 -0.042416 -0.005866 0.001689 11 C 0.003494 0.001073 0.007379 0.001689 -0.005867 12 C -0.033809 0.001388 0.000137 0.002384 -0.039440 13 C 0.352750 -0.027674 0.005215 -0.034063 0.375827 14 C -0.027674 0.352750 -0.051198 0.375827 -0.034063 15 C 0.001388 -0.033808 0.361915 -0.039440 0.002384 16 H 0.000017 -0.000199 -0.007994 -0.000050 -0.000001 17 H -0.000199 0.000017 -0.000145 -0.000001 -0.000050 18 H -0.000666 -0.000156 -0.000004 -0.000112 -0.000656 19 H 0.605943 -0.012410 -0.000156 0.004406 -0.042572 20 H -0.012410 0.605944 -0.000666 -0.042573 0.004406 21 H -0.000156 -0.000666 0.613630 -0.000656 -0.000112 22 H 0.004406 -0.042573 -0.000656 0.602106 -0.012450 23 H -0.042572 0.004406 -0.000112 -0.012450 0.602106 Mulliken charges: 1 1 C 0.199161 2 C 0.074794 3 C 0.074798 4 H 0.140602 5 H 0.168162 6 H 0.168163 7 H 0.150533 8 O -0.473996 9 O -0.473999 10 C -0.110660 11 C -0.110661 12 C -0.149477 13 C -0.285504 14 C -0.285506 15 C -0.149478 16 H 0.115826 17 H 0.115826 18 H 0.122807 19 H 0.146525 20 H 0.146524 21 H 0.122807 22 H 0.146377 23 H 0.146376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490295 2 C 0.242956 3 C 0.242961 8 O -0.473996 9 O -0.473999 10 C 0.005166 11 C 0.005165 12 C -0.026670 13 C 0.007397 14 C 0.007396 15 C -0.026671 APT charges: 1 1 C -0.600524 2 C -0.405168 3 C -0.405154 4 H 0.335470 5 H 0.522880 6 H 0.522876 7 H 0.656852 8 O -0.299721 9 O -0.299728 10 C -0.405473 11 C -0.405471 12 C -0.690973 13 C -0.855597 14 C -0.855602 15 C -0.690965 16 H 0.579669 17 H 0.579671 18 H 0.476041 19 H 0.329337 20 H 0.329338 21 H 0.476039 22 H 0.553102 23 H 0.553101 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.391798 2 C 0.117713 3 C 0.117722 8 O -0.299721 9 O -0.299728 10 C 0.174195 11 C 0.174200 12 C -0.214932 13 C 0.026841 14 C 0.026838 15 C -0.214926 Electronic spatial extent (au): = 1462.9341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2918 Y= 0.0000 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= -0.0001 XZ= 2.5914 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0001 XZ= 2.5914 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3436 YYY= 0.0001 ZZZ= -4.5869 XYY= -4.5873 XXY= -0.0002 XXZ= 2.3253 XZZ= 4.2952 YZZ= -0.0001 YYZ= -4.6289 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3980 YYYY= -454.0303 ZZZZ= -400.8068 XXXY= -0.0008 XXXZ= 25.2350 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -1.4111 ZZZY= 0.0003 XXYY= -270.3232 XXZZ= -230.4652 YYZZ= -137.0198 XXYZ= -0.0003 YYXZ= 2.4751 ZZXY= 0.0001 N-N= 6.505232225699D+02 E-N=-2.466015009253D+03 KE= 4.958563063551D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026214 2 O -19.176831 29.026295 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186434 15.890011 7 O -10.186413 15.884505 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107127 2.296509 13 O -1.013173 2.785702 14 O -0.829084 1.400511 15 O -0.765898 1.721635 16 O -0.733690 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895181 19 O -0.614510 1.756411 20 O -0.603977 1.457274 21 O -0.584675 1.408520 22 O -0.532358 1.336068 23 O -0.511508 1.178770 24 O -0.494175 0.996072 25 O -0.470196 1.352484 26 O -0.446704 1.573937 27 O -0.443555 1.142266 28 O -0.441061 1.574449 29 O -0.405576 1.357472 30 O -0.397902 1.212949 31 O -0.389630 1.719089 32 O -0.384144 1.292308 33 O -0.373264 1.574635 34 O -0.355250 2.367341 35 O -0.348812 1.413683 36 O -0.328576 1.796840 37 O -0.319424 1.469889 38 O -0.317079 1.391340 39 O -0.286252 1.368565 40 O -0.198001 1.279602 41 O -0.185602 1.798689 42 V -0.006977 1.479618 43 V 0.010181 1.673668 44 V 0.083770 0.939881 45 V 0.112319 0.984345 46 V 0.119120 1.771690 47 V 0.122466 1.841726 48 V 0.123158 1.000066 49 V 0.135169 1.073535 50 V 0.144246 1.535746 51 V 0.145263 1.041249 52 V 0.163925 1.653019 53 V 0.171447 1.388933 54 V 0.177644 1.367555 55 V 0.192704 1.270969 56 V 0.197722 2.353044 57 V 0.203004 1.219678 58 V 0.228817 1.314926 59 V 0.236115 1.143413 60 V 0.242696 1.411950 61 V 0.249130 1.439855 62 V 0.304400 1.683436 63 V 0.313614 1.479600 64 V 0.326622 1.752512 65 V 0.370111 2.525421 66 V 0.432155 1.929602 67 V 0.473979 1.814193 68 V 0.477945 1.842599 69 V 0.491399 1.615906 70 V 0.508274 2.036081 71 V 0.523158 2.095885 72 V 0.546508 2.522751 73 V 0.547872 1.755649 74 V 0.548669 2.108018 75 V 0.568897 2.371420 76 V 0.579354 2.171809 77 V 0.607446 2.323658 78 V 0.613359 1.951017 79 V 0.618222 1.942362 80 V 0.636316 2.359056 81 V 0.663101 2.521638 82 V 0.678638 2.532033 83 V 0.712838 2.399719 84 V 0.722948 2.418587 85 V 0.740949 2.512549 86 V 0.751915 2.579596 87 V 0.775340 2.174014 88 V 0.795756 2.393448 89 V 0.798763 2.614824 90 V 0.810664 2.533602 91 V 0.828479 2.500889 92 V 0.841999 2.285400 93 V 0.854436 2.766162 94 V 0.864518 2.706308 95 V 0.880619 2.597231 96 V 0.884470 2.488867 97 V 0.885197 2.711250 98 V 0.887090 2.868011 99 V 0.898057 2.577366 100 V 0.913804 2.700585 101 V 0.937174 2.656075 102 V 0.940279 2.589284 103 V 0.951222 2.714839 104 V 1.007967 2.256237 105 V 1.014397 2.335495 106 V 1.022972 2.836242 107 V 1.027194 2.465784 108 V 1.092048 3.076245 109 V 1.099177 2.655274 110 V 1.114142 2.822382 111 V 1.149191 2.615963 112 V 1.151812 2.999932 113 V 1.189382 2.470835 114 V 1.204061 2.547927 115 V 1.251295 2.394827 116 V 1.264441 2.522734 117 V 1.367272 2.620177 118 V 1.370433 2.851947 119 V 1.398344 2.557567 120 V 1.427152 2.655763 121 V 1.432168 2.569781 122 V 1.438606 2.643357 123 V 1.475733 2.604473 124 V 1.492053 2.727508 125 V 1.526436 2.731791 126 V 1.585304 2.729154 127 V 1.639972 2.848220 128 V 1.661075 2.867756 129 V 1.720402 2.847897 130 V 1.723417 2.955721 131 V 1.758450 2.889992 132 V 1.770896 3.084118 133 V 1.794201 3.089680 134 V 1.859997 3.080304 135 V 1.877741 3.223164 136 V 1.885293 3.368961 137 V 1.908433 3.243751 138 V 1.935590 3.247651 139 V 1.958243 3.420361 140 V 1.976492 3.549546 141 V 1.978284 3.712735 142 V 1.981006 3.537179 143 V 2.000547 3.502641 144 V 2.019345 3.666134 145 V 2.041530 3.521300 146 V 2.088856 3.490863 147 V 2.120257 3.689692 148 V 2.140783 3.517683 149 V 2.160261 3.640883 150 V 2.230033 3.505806 151 V 2.254890 3.549563 152 V 2.262091 3.557702 153 V 2.279793 3.600085 154 V 2.291936 3.680181 155 V 2.309527 3.817490 156 V 2.318516 3.601862 157 V 2.371180 3.779071 158 V 2.401493 3.844878 159 V 2.434364 3.875182 160 V 2.448047 3.771091 161 V 2.451423 3.854438 162 V 2.484060 3.927444 163 V 2.522272 3.909358 164 V 2.545400 4.007250 165 V 2.598871 4.362495 166 V 2.627362 4.427681 167 V 2.645163 4.262094 168 V 2.675715 4.223318 169 V 2.692962 4.304411 170 V 2.694418 4.369136 171 V 2.736160 4.291610 172 V 2.765836 4.302924 173 V 2.803849 4.577476 174 V 2.866823 4.485872 175 V 2.879871 4.651801 176 V 2.944552 4.768072 177 V 3.105786 4.916532 178 V 3.131142 4.838650 179 V 4.006180 10.862388 180 V 4.105677 10.794420 181 V 4.127678 10.147677 182 V 4.252013 10.394779 183 V 4.268108 10.249961 184 V 4.362043 10.479338 185 V 4.370213 10.258818 186 V 4.448551 10.340459 187 V 4.489377 10.367798 188 V 4.649643 10.705346 189 V 4.874503 11.552506 Total kinetic energy from orbitals= 4.958563063551D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 204.024 -0.001 180.116 8.212 0.000 127.238 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041847 -0.000000432 -0.000039530 2 6 0.000001480 -0.000029568 0.000014006 3 6 0.000004107 0.000029809 0.000014793 4 1 0.000009918 0.000000017 -0.000004971 5 1 -0.000002156 -0.000002010 -0.000001237 6 1 -0.000002856 0.000002074 -0.000002028 7 1 0.000001118 -0.000000134 -0.000003380 8 8 -0.000013288 -0.000050556 0.000016916 9 8 -0.000012633 0.000050797 0.000017109 10 6 0.000002607 -0.000011165 -0.000004349 11 6 0.000000612 0.000010661 -0.000003410 12 6 -0.000011004 0.000009683 -0.000001387 13 6 0.000006578 -0.000006516 0.000011265 14 6 0.000006558 0.000006134 0.000011386 15 6 -0.000012964 -0.000009155 -0.000001057 16 1 -0.000000100 -0.000000943 -0.000000836 17 1 -0.000000257 0.000000908 -0.000000960 18 1 0.000002040 -0.000000485 -0.000004152 19 1 -0.000008872 -0.000004967 -0.000008301 20 1 -0.000008801 0.000004933 -0.000008682 21 1 0.000002500 0.000000760 -0.000003940 22 1 -0.000003089 -0.000001112 0.000001486 23 1 -0.000003344 0.000001268 0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050797 RMS 0.000013893 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042861 RMS 0.000005928 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03191 0.00087 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43945 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.56539 0.56537 0.16958 -0.16958 -0.14495 D35 D19 D15 R5 D61 1 0.14495 -0.11838 0.11838 -0.11437 0.11052 RFO step: Lambda0=1.106188573D-08 Lambda=-6.02124258D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025477 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 R2 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R3 2.69196 -0.00004 0.00000 -0.00016 -0.00016 2.69179 R4 2.69196 -0.00004 0.00000 -0.00016 -0.00016 2.69179 R5 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63224 -0.00002 0.00000 -0.00004 -0.00004 2.63220 R8 4.37562 -0.00001 0.00000 0.00028 0.00028 4.37590 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63223 -0.00002 0.00000 -0.00003 -0.00003 2.63220 R11 4.37568 -0.00001 0.00000 0.00022 0.00022 4.37590 R12 4.44345 0.00000 0.00000 -0.00229 -0.00229 4.44116 R13 4.44345 0.00000 0.00000 -0.00230 -0.00230 4.44116 R14 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R15 2.62033 0.00001 0.00000 -0.00004 -0.00004 2.62029 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.62034 0.00000 0.00000 -0.00004 -0.00004 2.62029 R18 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.86315 0.00000 0.00000 0.00001 0.00001 2.86316 R20 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R21 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R22 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R23 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R24 2.86315 0.00000 0.00000 0.00002 0.00002 2.86316 R25 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R26 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R27 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 A1 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A2 1.91790 0.00000 0.00000 -0.00001 -0.00001 1.91789 A3 1.91790 0.00000 0.00000 -0.00002 -0.00002 1.91789 A4 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A5 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A6 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A7 2.21844 0.00000 0.00000 0.00009 0.00009 2.21853 A8 1.90232 -0.00001 0.00000 -0.00004 -0.00004 1.90228 A9 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86429 A10 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A11 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A12 1.86556 0.00001 0.00000 0.00001 0.00001 1.86557 A13 2.21846 0.00000 0.00000 0.00007 0.00007 2.21853 A14 1.90233 -0.00001 0.00000 -0.00005 -0.00005 1.90228 A15 1.86431 0.00000 0.00000 -0.00001 -0.00001 1.86429 A16 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A17 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54414 A18 1.86555 0.00001 0.00000 0.00002 0.00002 1.86557 A19 1.82354 0.00000 0.00000 0.00044 0.00044 1.82398 A20 1.82355 0.00000 0.00000 0.00044 0.00044 1.82398 A21 1.05488 0.00001 0.00000 0.00065 0.00065 1.05553 A22 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A23 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A24 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A25 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A26 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A27 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A28 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A29 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A30 1.72738 0.00000 0.00000 -0.00004 -0.00004 1.72734 A31 1.63589 0.00000 0.00000 -0.00011 -0.00011 1.63578 A32 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73924 A33 2.09868 0.00000 0.00000 0.00010 0.00010 2.09878 A34 2.08086 0.00000 0.00000 -0.00004 -0.00004 2.08081 A35 2.01641 0.00000 0.00000 0.00002 0.00002 2.01644 A36 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A37 1.91110 -0.00001 0.00000 -0.00010 -0.00010 1.91100 A38 1.87941 0.00000 0.00000 0.00006 0.00006 1.87947 A39 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A40 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A41 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A42 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A43 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A44 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A45 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A46 1.87941 0.00000 0.00000 0.00006 0.00006 1.87947 A47 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A48 1.72736 0.00000 0.00000 -0.00003 -0.00003 1.72734 A49 1.63588 0.00000 0.00000 -0.00010 -0.00010 1.63578 A50 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A51 2.09868 0.00000 0.00000 0.00009 0.00009 2.09878 A52 2.08086 0.00000 0.00000 -0.00005 -0.00005 2.08081 A53 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A54 2.15584 -0.00001 0.00000 -0.00016 -0.00016 2.15568 A55 2.15584 -0.00001 0.00000 -0.00016 -0.00016 2.15568 D1 2.59493 0.00000 0.00000 -0.00041 -0.00041 2.59452 D2 -2.59493 0.00000 0.00000 0.00041 0.00041 -2.59452 D3 -1.57606 -0.00001 0.00000 -0.00040 -0.00040 -1.57646 D4 -0.48273 0.00000 0.00000 0.00041 0.00041 -0.48232 D5 0.48273 0.00000 0.00000 -0.00041 -0.00041 0.48232 D6 1.57606 0.00001 0.00000 0.00040 0.00040 1.57646 D7 1.92791 0.00000 0.00000 -0.00071 -0.00071 1.92720 D8 -2.24022 0.00000 0.00000 -0.00070 -0.00070 -2.24092 D9 -0.15770 0.00000 0.00000 -0.00069 -0.00069 -0.15839 D10 -1.92791 0.00000 0.00000 0.00071 0.00071 -1.92720 D11 2.24022 0.00000 0.00000 0.00069 0.00069 2.24092 D12 0.15771 0.00000 0.00000 0.00068 0.00068 0.15839 D13 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D14 2.50759 0.00000 0.00000 0.00005 0.00005 2.50764 D15 -1.76583 0.00000 0.00000 0.00005 0.00005 -1.76578 D16 -2.50763 0.00000 0.00000 -0.00002 -0.00002 -2.50765 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 2.00977 0.00001 0.00000 -0.00002 -0.00002 2.00976 D19 1.76578 0.00000 0.00000 0.00000 0.00000 1.76578 D20 -2.00976 -0.00001 0.00000 0.00001 0.00001 -2.00976 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.09851 0.00000 0.00000 -0.00042 -0.00042 -0.09893 D23 -2.69529 0.00000 0.00000 -0.00051 -0.00051 -2.69580 D24 1.91046 0.00000 0.00000 -0.00046 -0.00046 1.91001 D25 -0.98650 0.00000 0.00000 -0.00002 -0.00002 -0.98652 D26 1.13269 0.00000 0.00000 0.00005 0.00005 1.13274 D27 -3.11381 0.00000 0.00000 0.00005 0.00005 -3.11376 D28 1.25616 0.00000 0.00000 0.00005 0.00005 1.25621 D29 -2.90783 0.00000 0.00000 0.00012 0.00012 -2.90771 D30 -0.87114 0.00000 0.00000 0.00012 0.00012 -0.87103 D31 -3.02084 0.00001 0.00000 0.00004 0.00004 -3.02080 D32 -0.90165 0.00001 0.00000 0.00011 0.00011 -0.90154 D33 1.13504 0.00001 0.00000 0.00010 0.00010 1.13514 D34 0.09849 0.00000 0.00000 0.00043 0.00043 0.09893 D35 2.69532 -0.00001 0.00000 0.00048 0.00048 2.69580 D36 -1.91047 0.00000 0.00000 0.00046 0.00046 -1.91001 D37 0.98651 0.00000 0.00000 0.00001 0.00001 0.98652 D38 -1.13269 0.00000 0.00000 -0.00005 -0.00005 -1.13274 D39 3.11381 0.00000 0.00000 -0.00005 -0.00005 3.11376 D40 -1.25616 0.00000 0.00000 -0.00006 -0.00006 -1.25621 D41 2.90784 0.00000 0.00000 -0.00012 -0.00012 2.90771 D42 0.87115 0.00000 0.00000 -0.00012 -0.00012 0.87103 D43 3.02085 -0.00001 0.00000 -0.00004 -0.00004 3.02080 D44 0.90165 -0.00001 0.00000 -0.00011 -0.00011 0.90154 D45 -1.13504 -0.00001 0.00000 -0.00011 -0.00011 -1.13514 D46 1.26685 0.00000 0.00000 0.00092 0.00092 1.26777 D47 -0.45496 0.00000 0.00000 0.00053 0.00053 -0.45443 D48 -1.26685 0.00000 0.00000 -0.00092 -0.00092 -1.26777 D49 0.45496 0.00000 0.00000 -0.00053 -0.00053 0.45443 D50 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D51 2.90005 0.00000 0.00000 -0.00003 -0.00003 2.90002 D52 -2.90003 0.00000 0.00000 0.00001 0.00001 -2.90002 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.13879 0.00000 0.00000 -0.00004 -0.00004 -1.13883 D55 0.60108 0.00000 0.00000 -0.00015 -0.00015 0.60093 D56 -2.99631 0.00000 0.00000 0.00002 0.00002 -2.99630 D57 1.75999 0.00000 0.00000 -0.00006 -0.00006 1.75993 D58 -2.78333 0.00000 0.00000 -0.00017 -0.00017 -2.78350 D59 -0.09753 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D60 1.13879 0.00000 0.00000 0.00004 0.00004 1.13883 D61 -0.60110 0.00000 0.00000 0.00017 0.00017 -0.60093 D62 2.99632 0.00000 0.00000 -0.00003 -0.00003 2.99630 D63 -1.75999 0.00000 0.00000 0.00006 0.00006 -1.75993 D64 2.78331 0.00000 0.00000 0.00019 0.00019 2.78350 D65 0.09755 0.00000 0.00000 -0.00001 -0.00001 0.09754 D66 -1.22212 0.00000 0.00000 -0.00007 -0.00007 -1.22219 D67 0.95875 0.00000 0.00000 -0.00011 -0.00011 0.95864 D68 2.95592 0.00000 0.00000 -0.00011 -0.00011 2.95582 D69 0.56937 0.00000 0.00000 -0.00016 -0.00016 0.56921 D70 2.75024 0.00000 0.00000 -0.00021 -0.00021 2.75003 D71 -1.53577 0.00000 0.00000 -0.00020 -0.00020 -1.53597 D72 -3.01201 0.00000 0.00000 0.00001 0.00001 -3.01200 D73 -0.83114 0.00000 0.00000 -0.00003 -0.00003 -0.83118 D74 1.16603 0.00000 0.00000 -0.00003 -0.00003 1.16600 D75 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D76 2.16011 -0.00001 0.00000 -0.00012 -0.00012 2.15999 D77 -2.08912 0.00000 0.00000 -0.00007 -0.00007 -2.08918 D78 -2.16012 0.00001 0.00000 0.00013 0.00013 -2.15999 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.03396 0.00000 0.00000 0.00005 0.00005 2.03401 D81 2.08910 0.00000 0.00000 0.00008 0.00008 2.08918 D82 -2.03397 0.00000 0.00000 -0.00004 -0.00004 -2.03401 D83 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D84 -1.77074 0.00000 0.00000 -0.00050 -0.00050 -1.77124 D85 0.42088 0.00000 0.00000 -0.00057 -0.00057 0.42032 D86 2.49277 0.00000 0.00000 -0.00053 -0.00053 2.49223 D87 1.22211 0.00000 0.00000 0.00007 0.00007 1.22219 D88 -0.56936 0.00000 0.00000 0.00015 0.00015 -0.56921 D89 3.01200 0.00000 0.00000 0.00000 0.00000 3.01200 D90 -0.95876 0.00000 0.00000 0.00012 0.00012 -0.95864 D91 -2.75023 0.00000 0.00000 0.00019 0.00019 -2.75003 D92 0.83113 0.00000 0.00000 0.00005 0.00005 0.83118 D93 -2.95593 0.00000 0.00000 0.00012 0.00012 -2.95582 D94 1.53578 0.00000 0.00000 0.00019 0.00019 1.53597 D95 -1.16605 0.00000 0.00000 0.00005 0.00005 -1.16600 D96 -0.42088 0.00000 0.00000 0.00056 0.00056 -0.42032 D97 1.77075 0.00000 0.00000 0.00049 0.00049 1.77124 D98 -2.49276 0.00000 0.00000 0.00052 0.00052 -2.49223 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002077 0.001800 NO RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-2.457527D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404079 0.000012 0.418698 2 6 0 -0.758538 -0.694617 -0.970993 3 6 0 -0.758534 0.694604 -0.971007 4 1 0 -2.199770 0.000022 1.498202 5 1 0 -0.506239 -1.344632 -1.792173 6 1 0 -0.506231 1.344601 -1.792199 7 1 0 -3.487507 0.000014 0.240438 8 8 0 -1.815924 1.147928 -0.185769 9 8 0 -1.815931 -1.147919 -0.185747 10 6 0 2.109598 0.703865 -0.726760 11 6 0 2.109594 -0.703892 -0.726746 12 6 0 1.194026 -1.364529 0.078210 13 6 0 0.792358 -0.779079 1.416681 14 6 0 0.792363 0.779103 1.416665 15 6 0 1.194035 1.364524 0.078183 16 1 0 2.649201 1.244362 -1.502058 17 1 0 2.649192 -1.244408 -1.502034 18 1 0 1.088612 -2.444696 -0.012343 19 1 0 -0.181027 -1.183531 1.715285 20 1 0 -0.181019 1.183568 1.715261 21 1 0 1.088629 2.444691 -0.012391 22 1 0 1.507608 1.141929 2.167888 23 1 0 1.507601 -1.141894 2.167910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263086 0.000000 3 C 2.263086 1.389221 0.000000 4 H 1.098668 2.942210 2.942210 0.000000 5 H 3.209021 1.077270 2.212792 3.937348 0.000000 6 H 3.209021 2.212793 1.077270 3.937348 2.689234 7 H 1.097995 3.065510 3.065510 1.800066 3.850654 8 O 1.424436 2.264865 1.392902 2.073833 3.241707 9 O 1.424436 1.392902 2.264865 2.073833 2.081969 10 C 4.709647 3.200252 2.878529 4.900664 3.489133 11 C 4.709646 2.878528 3.200252 4.900664 2.896250 12 C 3.863194 2.315624 3.025454 3.923803 2.527771 13 C 3.438047 2.848403 3.205942 3.092972 3.507556 14 C 3.438047 3.205942 2.848404 3.092972 4.061190 15 C 3.863194 3.025455 2.315625 3.923803 3.705225 16 H 5.547373 3.956559 3.492407 5.836305 4.091926 17 H 5.547373 3.492406 3.956559 5.836305 3.170327 18 H 4.285008 2.719146 3.766456 4.367133 2.630872 19 H 2.832644 2.790815 3.328223 2.350159 3.526184 20 H 2.832644 3.328223 2.790814 2.350159 4.335857 21 H 4.285009 3.766457 2.719147 4.367134 4.479977 22 H 4.434517 4.284962 3.897200 3.936634 5.091233 23 H 4.434517 3.897199 4.284962 3.936634 4.447349 6 7 8 9 10 6 H 0.000000 7 H 3.850655 0.000000 8 O 2.081969 2.072088 0.000000 9 O 3.241707 2.072088 2.295847 0.000000 10 C 2.896250 5.723502 3.987429 4.373967 0.000000 11 C 3.489133 5.723501 4.373967 3.987429 1.407757 12 C 3.705224 4.879041 3.929621 3.029263 2.400938 13 C 4.061190 4.506415 3.617228 3.083341 2.920374 14 C 3.507555 4.506416 3.083341 3.617228 2.516951 15 C 2.527772 4.879042 3.029264 3.929622 1.386600 16 H 3.170327 6.499529 4.656099 5.233841 1.088299 17 H 4.091926 6.499529 5.233841 4.656098 2.165174 18 H 4.479976 5.194360 4.623133 3.185604 3.386184 19 H 4.335857 3.809037 3.423828 2.507609 3.843541 20 H 3.526184 3.809037 2.507608 3.423828 3.382382 21 H 2.630872 5.194361 3.185605 4.623134 2.140835 22 H 4.447349 5.474506 4.072543 4.672143 2.988859 23 H 5.091232 5.474506 4.672143 4.072543 3.485447 11 12 13 14 15 11 C 0.000000 12 C 1.386600 0.000000 13 C 2.516951 1.515121 0.000000 14 C 2.920374 2.558897 1.558182 0.000000 15 C 2.400938 2.729053 2.558897 1.515121 0.000000 16 H 2.165174 3.379511 4.007645 3.490452 2.151536 17 H 1.088299 2.151536 3.490452 4.007645 3.379511 18 H 2.140835 1.089070 2.214533 3.538744 3.811754 19 H 3.382383 2.145587 1.095548 2.211017 3.326182 20 H 3.843541 3.326181 2.211017 1.095548 2.145587 21 H 3.386184 3.811754 3.538744 2.214533 1.089070 22 H 3.485448 3.278326 2.183155 1.098888 2.124793 23 H 2.988859 2.124793 1.098888 2.183155 3.278326 16 17 18 19 20 16 H 0.000000 17 H 2.488770 0.000000 18 H 4.273622 2.468862 0.000000 19 H 4.925053 4.285439 2.487412 0.000000 20 H 4.285439 4.925053 4.214366 2.367099 0.000000 21 H 2.468862 4.273622 4.889387 4.214366 2.487412 22 H 3.844767 4.523952 4.218157 2.909313 1.748734 23 H 4.523952 3.844766 2.574170 1.748734 2.909314 21 22 23 21 H 0.000000 22 H 2.574170 0.000000 23 H 4.218156 2.283823 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.404069 -0.000004 0.418732 2 6 0 0.758526 0.694620 -0.970960 3 6 0 0.758526 -0.694601 -0.970974 4 1 0 2.199760 -0.000015 1.498236 5 1 0 0.506225 1.344634 -1.792139 6 1 0 0.506224 -1.344599 -1.792166 7 1 0 3.487497 -0.000002 0.240472 8 8 0 1.815917 -1.147922 -0.185736 9 8 0 1.815917 1.147925 -0.185713 10 6 0 -2.109607 -0.703871 -0.726726 11 6 0 -2.109606 0.703886 -0.726712 12 6 0 -1.194040 1.364526 0.078243 13 6 0 -0.792371 0.779077 1.416714 14 6 0 -0.792371 -0.779105 1.416699 15 6 0 -1.194041 -1.364527 0.078217 16 1 0 -2.649207 -1.244370 -1.502024 17 1 0 -2.649207 1.244400 -1.502000 18 1 0 -1.088630 2.444694 -0.012309 19 1 0 0.181013 1.183532 1.715318 20 1 0 0.181013 -1.183567 1.715295 21 1 0 -1.088632 -2.444693 -0.012357 22 1 0 -1.507615 -1.141933 2.167922 23 1 0 -1.507615 1.141890 2.167944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100393 1.0127349 0.9486815 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5320748261 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000012 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0093 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 -0.000000077 0.000000007 -0.000000428 2 6 0.000000222 -0.000000075 -0.000000146 3 6 0.000000209 0.000000091 -0.000000144 4 1 -0.000000226 -0.000000002 -0.000000425 5 1 0.000000317 -0.000000007 -0.000000138 6 1 0.000000316 0.000000001 -0.000000130 7 1 -0.000000021 -0.000000001 -0.000000628 8 8 0.000000050 0.000000036 -0.000000319 9 8 0.000000034 -0.000000044 -0.000000311 10 6 0.000000121 -0.000000020 0.000000322 11 6 0.000000138 0.000000031 0.000000314 12 6 -0.000000023 -0.000000022 0.000000174 13 6 -0.000000182 -0.000000039 0.000000119 14 6 -0.000000182 0.000000044 0.000000110 15 6 -0.000000016 0.000000019 0.000000173 16 1 0.000000277 -0.000000003 0.000000414 17 1 0.000000277 -0.000000001 0.000000412 18 1 0.000000022 0.000000006 0.000000151 19 1 -0.000000285 -0.000000030 -0.000000055 20 1 -0.000000283 0.000000025 -0.000000053 21 1 0.000000024 -0.000000014 0.000000153 22 1 -0.000000356 0.000000001 0.000000218 23 1 -0.000000356 -0.000000005 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000628 RMS 0.000000204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000011 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03191 0.00087 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43945 Eigenvectors required to have negative eigenvalues: R8 R11 D16 D14 D23 1 0.56539 0.56538 -0.16958 0.16958 -0.14493 D35 D19 D15 R5 D61 1 0.14493 -0.11839 0.11839 -0.11437 0.11052 RFO step: Lambda0=4.374625662D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R2 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R3 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R4 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R5 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R6 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R8 4.37590 0.00000 0.00000 0.00000 0.00000 4.37590 R9 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R11 4.37590 0.00000 0.00000 0.00000 0.00000 4.37590 R12 4.44116 0.00000 0.00000 0.00001 0.00001 4.44116 R13 4.44116 0.00000 0.00000 0.00001 0.00001 4.44116 R14 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R15 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R18 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R20 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R21 2.94454 0.00000 0.00000 0.00000 0.00000 2.94454 R22 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R23 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R24 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R25 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R26 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R27 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 A1 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A2 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A3 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A4 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A5 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A6 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A7 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A10 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A11 1.54414 0.00000 0.00000 0.00000 0.00000 1.54414 A12 1.86557 0.00000 0.00000 0.00000 0.00000 1.86557 A13 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A14 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A15 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A16 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A17 1.54414 0.00000 0.00000 0.00000 0.00000 1.54414 A18 1.86557 0.00000 0.00000 0.00000 0.00000 1.86557 A19 1.82398 0.00000 0.00000 0.00000 0.00000 1.82398 A20 1.82398 0.00000 0.00000 0.00000 0.00000 1.82398 A21 1.05553 0.00000 0.00000 0.00000 0.00000 1.05553 A22 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A23 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A24 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A25 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A26 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A27 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A28 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A29 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A30 1.72734 0.00000 0.00000 0.00000 0.00000 1.72734 A31 1.63578 0.00000 0.00000 0.00000 0.00000 1.63578 A32 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A33 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A34 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A35 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A36 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A37 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A38 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A39 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A40 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A41 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A42 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A43 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A44 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A45 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A46 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A47 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A48 1.72734 0.00000 0.00000 0.00000 0.00000 1.72734 A49 1.63578 0.00000 0.00000 0.00000 0.00000 1.63578 A50 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A51 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A52 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A53 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A54 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 A55 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 D1 2.59452 0.00000 0.00000 0.00000 0.00000 2.59452 D2 -2.59452 0.00000 0.00000 0.00000 0.00000 -2.59452 D3 -1.57646 0.00000 0.00000 0.00000 0.00000 -1.57646 D4 -0.48232 0.00000 0.00000 0.00000 0.00000 -0.48232 D5 0.48232 0.00000 0.00000 0.00000 0.00000 0.48232 D6 1.57646 0.00000 0.00000 0.00000 0.00000 1.57646 D7 1.92720 0.00000 0.00000 0.00000 0.00000 1.92720 D8 -2.24092 0.00000 0.00000 0.00000 0.00000 -2.24091 D9 -0.15839 0.00000 0.00000 0.00000 0.00000 -0.15839 D10 -1.92720 0.00000 0.00000 0.00000 0.00000 -1.92720 D11 2.24092 0.00000 0.00000 0.00000 0.00000 2.24091 D12 0.15839 0.00000 0.00000 0.00000 0.00000 0.15839 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.50764 0.00000 0.00000 0.00000 0.00000 2.50765 D15 -1.76578 0.00000 0.00000 0.00000 0.00000 -1.76578 D16 -2.50765 0.00000 0.00000 0.00000 0.00000 -2.50765 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.00976 0.00000 0.00000 0.00000 0.00000 2.00976 D19 1.76578 0.00000 0.00000 0.00000 0.00000 1.76578 D20 -2.00976 0.00000 0.00000 0.00000 0.00000 -2.00976 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.09893 0.00000 0.00000 0.00000 0.00000 -0.09892 D23 -2.69580 0.00000 0.00000 0.00000 0.00000 -2.69580 D24 1.91001 0.00000 0.00000 0.00000 0.00000 1.91001 D25 -0.98652 0.00000 0.00000 0.00000 0.00000 -0.98652 D26 1.13274 0.00000 0.00000 0.00000 0.00000 1.13274 D27 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D28 1.25621 0.00000 0.00000 0.00000 0.00000 1.25621 D29 -2.90771 0.00000 0.00000 0.00000 0.00000 -2.90771 D30 -0.87103 0.00000 0.00000 0.00000 0.00000 -0.87103 D31 -3.02080 0.00000 0.00000 0.00000 0.00000 -3.02080 D32 -0.90154 0.00000 0.00000 0.00000 0.00000 -0.90154 D33 1.13514 0.00000 0.00000 0.00000 0.00000 1.13514 D34 0.09893 0.00000 0.00000 0.00000 0.00000 0.09892 D35 2.69580 0.00000 0.00000 0.00000 0.00000 2.69580 D36 -1.91001 0.00000 0.00000 0.00000 0.00000 -1.91001 D37 0.98652 0.00000 0.00000 0.00000 0.00000 0.98652 D38 -1.13274 0.00000 0.00000 0.00000 0.00000 -1.13274 D39 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D40 -1.25621 0.00000 0.00000 0.00000 0.00000 -1.25621 D41 2.90771 0.00000 0.00000 0.00000 0.00000 2.90771 D42 0.87103 0.00000 0.00000 0.00000 0.00000 0.87103 D43 3.02080 0.00000 0.00000 0.00000 0.00000 3.02080 D44 0.90154 0.00000 0.00000 0.00000 0.00000 0.90154 D45 -1.13514 0.00000 0.00000 0.00000 0.00000 -1.13514 D46 1.26777 0.00000 0.00000 0.00000 0.00000 1.26777 D47 -0.45443 0.00000 0.00000 0.00000 0.00000 -0.45443 D48 -1.26777 0.00000 0.00000 0.00000 0.00000 -1.26777 D49 0.45443 0.00000 0.00000 0.00000 0.00000 0.45443 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.90002 0.00000 0.00000 0.00000 0.00000 2.90002 D52 -2.90002 0.00000 0.00000 0.00000 0.00000 -2.90002 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.13883 0.00000 0.00000 0.00000 0.00000 -1.13883 D55 0.60093 0.00000 0.00000 0.00000 0.00000 0.60093 D56 -2.99630 0.00000 0.00000 0.00000 0.00000 -2.99630 D57 1.75993 0.00000 0.00000 0.00000 0.00000 1.75993 D58 -2.78350 0.00000 0.00000 0.00000 0.00000 -2.78350 D59 -0.09754 0.00000 0.00000 0.00000 0.00000 -0.09754 D60 1.13883 0.00000 0.00000 0.00000 0.00000 1.13883 D61 -0.60093 0.00000 0.00000 0.00000 0.00000 -0.60093 D62 2.99630 0.00000 0.00000 0.00000 0.00000 2.99630 D63 -1.75993 0.00000 0.00000 0.00000 0.00000 -1.75993 D64 2.78350 0.00000 0.00000 0.00000 0.00000 2.78350 D65 0.09754 0.00000 0.00000 0.00000 0.00000 0.09754 D66 -1.22219 0.00000 0.00000 0.00000 0.00000 -1.22219 D67 0.95864 0.00000 0.00000 0.00000 0.00000 0.95864 D68 2.95582 0.00000 0.00000 0.00000 0.00000 2.95582 D69 0.56921 0.00000 0.00000 0.00000 0.00000 0.56921 D70 2.75003 0.00000 0.00000 0.00000 0.00000 2.75003 D71 -1.53597 0.00000 0.00000 0.00000 0.00000 -1.53597 D72 -3.01200 0.00000 0.00000 0.00000 0.00000 -3.01200 D73 -0.83118 0.00000 0.00000 0.00000 0.00000 -0.83118 D74 1.16600 0.00000 0.00000 0.00000 0.00000 1.16600 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 D77 -2.08918 0.00000 0.00000 0.00000 0.00000 -2.08918 D78 -2.15999 0.00000 0.00000 0.00000 0.00000 -2.15999 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.03401 0.00000 0.00000 0.00000 0.00000 2.03401 D81 2.08918 0.00000 0.00000 0.00000 0.00000 2.08918 D82 -2.03401 0.00000 0.00000 0.00000 0.00000 -2.03401 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 -1.77124 0.00000 0.00000 0.00000 0.00000 -1.77124 D85 0.42032 0.00000 0.00000 0.00000 0.00000 0.42032 D86 2.49223 0.00000 0.00000 0.00000 0.00000 2.49223 D87 1.22219 0.00000 0.00000 0.00000 0.00000 1.22219 D88 -0.56921 0.00000 0.00000 0.00000 0.00000 -0.56921 D89 3.01200 0.00000 0.00000 0.00000 0.00000 3.01200 D90 -0.95864 0.00000 0.00000 0.00000 0.00000 -0.95864 D91 -2.75003 0.00000 0.00000 0.00000 0.00000 -2.75003 D92 0.83118 0.00000 0.00000 0.00000 0.00000 0.83118 D93 -2.95582 0.00000 0.00000 0.00000 0.00000 -2.95582 D94 1.53597 0.00000 0.00000 0.00000 0.00000 1.53598 D95 -1.16600 0.00000 0.00000 0.00000 0.00000 -1.16600 D96 -0.42032 0.00000 0.00000 0.00000 0.00000 -0.42032 D97 1.77124 0.00000 0.00000 0.00000 0.00000 1.77124 D98 -2.49223 0.00000 0.00000 0.00000 0.00000 -2.49223 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-8.181680D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,7) 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,12) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,15) 2.3156 -DE/DX = 0.0 ! ! R12 R(4,19) 2.3502 -DE/DX = 0.0 ! ! R13 R(4,20) 2.3502 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4078 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3866 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5151 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0891 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5582 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0955 -DE/DX = 0.0 ! ! R23 R(13,23) 1.0989 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5151 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0955 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0989 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0605 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8868 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8868 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7874 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7874 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3905 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1126 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9925 -DE/DX = 0.0 ! ! A9 A(3,2,12) 106.8162 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2776 -DE/DX = 0.0 ! ! A11 A(5,2,12) 88.4724 -DE/DX = 0.0 ! ! A12 A(9,2,12) 106.8894 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1126 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9925 -DE/DX = 0.0 ! ! A15 A(2,3,15) 106.8162 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2776 -DE/DX = 0.0 ! ! A17 A(6,3,15) 88.4724 -DE/DX = 0.0 ! ! A18 A(8,3,15) 106.8894 -DE/DX = 0.0 ! ! A19 A(1,4,19) 104.5065 -DE/DX = 0.0 ! ! A20 A(1,4,20) 104.5065 -DE/DX = 0.0 ! ! A21 A(19,4,20) 60.4774 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8819 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8819 -DE/DX = 0.0 ! ! A24 A(11,10,15) 118.4539 -DE/DX = 0.0 ! ! A25 A(11,10,16) 119.7788 -DE/DX = 0.0 ! ! A26 A(15,10,16) 120.2857 -DE/DX = 0.0 ! ! A27 A(10,11,12) 118.4539 -DE/DX = 0.0 ! ! A28 A(10,11,17) 119.7788 -DE/DX = 0.0 ! ! A29 A(12,11,17) 120.2857 -DE/DX = 0.0 ! ! A30 A(2,12,11) 98.9691 -DE/DX = 0.0 ! ! A31 A(2,12,13) 93.7235 -DE/DX = 0.0 ! ! A32 A(2,12,18) 99.651 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.251 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.2218 -DE/DX = 0.0 ! ! A35 A(13,12,18) 115.5335 -DE/DX = 0.0 ! ! A36 A(12,13,14) 112.7304 -DE/DX = 0.0 ! ! A37 A(12,13,19) 109.492 -DE/DX = 0.0 ! ! A38 A(12,13,23) 107.6855 -DE/DX = 0.0 ! ! A39 A(14,13,19) 111.6653 -DE/DX = 0.0 ! ! A40 A(14,13,23) 109.2791 -DE/DX = 0.0 ! ! A41 A(19,13,23) 105.6691 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.7304 -DE/DX = 0.0 ! ! A43 A(13,14,20) 111.6653 -DE/DX = 0.0 ! ! A44 A(13,14,22) 109.2791 -DE/DX = 0.0 ! ! A45 A(15,14,20) 109.492 -DE/DX = 0.0 ! ! A46 A(15,14,22) 107.6855 -DE/DX = 0.0 ! ! A47 A(20,14,22) 105.6691 -DE/DX = 0.0 ! ! A48 A(3,15,10) 98.9691 -DE/DX = 0.0 ! ! A49 A(3,15,14) 93.7235 -DE/DX = 0.0 ! ! A50 A(3,15,21) 99.651 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.251 -DE/DX = 0.0 ! ! A52 A(10,15,21) 119.2218 -DE/DX = 0.0 ! ! A53 A(14,15,21) 115.5335 -DE/DX = 0.0 ! ! A54 A(4,19,13) 123.5113 -DE/DX = 0.0 ! ! A55 A(4,20,14) 123.5113 -DE/DX = 0.0 ! ! D1 D(7,1,4,19) 148.6551 -DE/DX = 0.0 ! ! D2 D(7,1,4,20) -148.6551 -DE/DX = 0.0 ! ! D3 D(8,1,4,19) -90.3245 -DE/DX = 0.0 ! ! D4 D(8,1,4,20) -27.6348 -DE/DX = 0.0 ! ! D5 D(9,1,4,19) 27.6348 -DE/DX = 0.0 ! ! D6 D(9,1,4,20) 90.3245 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 110.4205 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -128.395 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.0751 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -110.4205 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 128.395 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0751 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) 143.6775 -DE/DX = 0.0 ! ! D15 D(5,2,3,15) -101.172 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) -143.6775 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D18 D(9,2,3,15) 115.1506 -DE/DX = 0.0 ! ! D19 D(12,2,3,6) 101.1719 -DE/DX = 0.0 ! ! D20 D(12,2,3,8) -115.1506 -DE/DX = 0.0 ! ! D21 D(12,2,3,15) 0.0 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.668 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) -154.4577 -DE/DX = 0.0 ! ! D24 D(12,2,9,1) 109.4353 -DE/DX = 0.0 ! ! D25 D(3,2,12,11) -56.5233 -DE/DX = 0.0 ! ! D26 D(3,2,12,13) 64.9013 -DE/DX = 0.0 ! ! D27 D(3,2,12,18) -178.4052 -DE/DX = 0.0 ! ! D28 D(5,2,12,11) 71.9758 -DE/DX = 0.0 ! ! D29 D(5,2,12,13) -166.5996 -DE/DX = 0.0 ! ! D30 D(5,2,12,18) -49.9061 -DE/DX = 0.0 ! ! D31 D(9,2,12,11) -173.0792 -DE/DX = 0.0 ! ! D32 D(9,2,12,13) -51.6546 -DE/DX = 0.0 ! ! D33 D(9,2,12,18) 65.0389 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.668 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) 154.4578 -DE/DX = 0.0 ! ! D36 D(15,3,8,1) -109.4353 -DE/DX = 0.0 ! ! D37 D(2,3,15,10) 56.5233 -DE/DX = 0.0 ! ! D38 D(2,3,15,14) -64.9013 -DE/DX = 0.0 ! ! D39 D(2,3,15,21) 178.4052 -DE/DX = 0.0 ! ! D40 D(6,3,15,10) -71.9758 -DE/DX = 0.0 ! ! D41 D(6,3,15,14) 166.5996 -DE/DX = 0.0 ! ! D42 D(6,3,15,21) 49.9061 -DE/DX = 0.0 ! ! D43 D(8,3,15,10) 173.0792 -DE/DX = 0.0 ! ! D44 D(8,3,15,14) 51.6546 -DE/DX = 0.0 ! ! D45 D(8,3,15,21) -65.0389 -DE/DX = 0.0 ! ! D46 D(1,4,19,13) 72.6379 -DE/DX = 0.0 ! ! D47 D(20,4,19,13) -26.0368 -DE/DX = 0.0 ! ! D48 D(1,4,20,14) -72.6379 -DE/DX = 0.0 ! ! D49 D(19,4,20,14) 26.0368 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) 166.1591 -DE/DX = 0.0 ! ! D52 D(16,10,11,12) -166.1591 -DE/DX = 0.0 ! ! D53 D(16,10,11,17) 0.0 -DE/DX = 0.0 ! ! D54 D(11,10,15,3) -65.2502 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) 34.4305 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) -171.6751 -DE/DX = 0.0 ! ! D57 D(16,10,15,3) 100.8365 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) -159.4828 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) -5.5884 -DE/DX = 0.0 ! ! D60 D(10,11,12,2) 65.2503 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) -34.4305 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) 171.6751 -DE/DX = 0.0 ! ! D63 D(17,11,12,2) -100.8364 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) 159.4828 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) 5.5884 -DE/DX = 0.0 ! ! D66 D(2,12,13,14) -70.0262 -DE/DX = 0.0 ! ! D67 D(2,12,13,19) 54.926 -DE/DX = 0.0 ! ! D68 D(2,12,13,23) 169.3558 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) 32.6132 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 157.5654 -DE/DX = 0.0 ! ! D71 D(11,12,13,23) -88.0048 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) -172.575 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) -47.6229 -DE/DX = 0.0 ! ! D74 D(18,12,13,23) 66.8069 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 123.7584 -DE/DX = 0.0 ! ! D77 D(12,13,14,22) -119.7014 -DE/DX = 0.0 ! ! D78 D(19,13,14,15) -123.7584 -DE/DX = 0.0 ! ! D79 D(19,13,14,20) 0.0 -DE/DX = 0.0 ! ! D80 D(19,13,14,22) 116.5403 -DE/DX = 0.0 ! ! D81 D(23,13,14,15) 119.7013 -DE/DX = 0.0 ! ! D82 D(23,13,14,20) -116.5403 -DE/DX = 0.0 ! ! D83 D(23,13,14,22) 0.0 -DE/DX = 0.0 ! ! D84 D(12,13,19,4) -101.4846 -DE/DX = 0.0 ! ! D85 D(14,13,19,4) 24.0823 -DE/DX = 0.0 ! ! D86 D(23,13,19,4) 142.7945 -DE/DX = 0.0 ! ! D87 D(13,14,15,3) 70.0262 -DE/DX = 0.0 ! ! D88 D(13,14,15,10) -32.6132 -DE/DX = 0.0 ! ! D89 D(13,14,15,21) 172.575 -DE/DX = 0.0 ! ! D90 D(20,14,15,3) -54.926 -DE/DX = 0.0 ! ! D91 D(20,14,15,10) -157.5653 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 47.6229 -DE/DX = 0.0 ! ! D93 D(22,14,15,3) -169.3558 -DE/DX = 0.0 ! ! D94 D(22,14,15,10) 88.0049 -DE/DX = 0.0 ! ! D95 D(22,14,15,21) -66.8069 -DE/DX = 0.0 ! ! D96 D(13,14,20,4) -24.0823 -DE/DX = 0.0 ! ! D97 D(15,14,20,4) 101.4846 -DE/DX = 0.0 ! ! D98 D(22,14,20,4) -142.7945 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404079 0.000012 0.418698 2 6 0 -0.758538 -0.694617 -0.970993 3 6 0 -0.758534 0.694604 -0.971007 4 1 0 -2.199770 0.000022 1.498202 5 1 0 -0.506239 -1.344632 -1.792173 6 1 0 -0.506231 1.344601 -1.792199 7 1 0 -3.487507 0.000014 0.240438 8 8 0 -1.815924 1.147928 -0.185769 9 8 0 -1.815931 -1.147919 -0.185747 10 6 0 2.109598 0.703865 -0.726760 11 6 0 2.109594 -0.703892 -0.726746 12 6 0 1.194026 -1.364529 0.078210 13 6 0 0.792358 -0.779079 1.416681 14 6 0 0.792363 0.779103 1.416665 15 6 0 1.194035 1.364524 0.078183 16 1 0 2.649201 1.244362 -1.502058 17 1 0 2.649192 -1.244408 -1.502034 18 1 0 1.088612 -2.444696 -0.012343 19 1 0 -0.181027 -1.183531 1.715285 20 1 0 -0.181019 1.183568 1.715261 21 1 0 1.088629 2.444691 -0.012391 22 1 0 1.507608 1.141929 2.167888 23 1 0 1.507601 -1.141894 2.167910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263086 0.000000 3 C 2.263086 1.389221 0.000000 4 H 1.098668 2.942210 2.942210 0.000000 5 H 3.209021 1.077270 2.212792 3.937348 0.000000 6 H 3.209021 2.212793 1.077270 3.937348 2.689234 7 H 1.097995 3.065510 3.065510 1.800066 3.850654 8 O 1.424436 2.264865 1.392902 2.073833 3.241707 9 O 1.424436 1.392902 2.264865 2.073833 2.081969 10 C 4.709647 3.200252 2.878529 4.900664 3.489133 11 C 4.709646 2.878528 3.200252 4.900664 2.896250 12 C 3.863194 2.315624 3.025454 3.923803 2.527771 13 C 3.438047 2.848403 3.205942 3.092972 3.507556 14 C 3.438047 3.205942 2.848404 3.092972 4.061190 15 C 3.863194 3.025455 2.315625 3.923803 3.705225 16 H 5.547373 3.956559 3.492407 5.836305 4.091926 17 H 5.547373 3.492406 3.956559 5.836305 3.170327 18 H 4.285008 2.719146 3.766456 4.367133 2.630872 19 H 2.832644 2.790815 3.328223 2.350159 3.526184 20 H 2.832644 3.328223 2.790814 2.350159 4.335857 21 H 4.285009 3.766457 2.719147 4.367134 4.479977 22 H 4.434517 4.284962 3.897200 3.936634 5.091233 23 H 4.434517 3.897199 4.284962 3.936634 4.447349 6 7 8 9 10 6 H 0.000000 7 H 3.850655 0.000000 8 O 2.081969 2.072088 0.000000 9 O 3.241707 2.072088 2.295847 0.000000 10 C 2.896250 5.723502 3.987429 4.373967 0.000000 11 C 3.489133 5.723501 4.373967 3.987429 1.407757 12 C 3.705224 4.879041 3.929621 3.029263 2.400938 13 C 4.061190 4.506415 3.617228 3.083341 2.920374 14 C 3.507555 4.506416 3.083341 3.617228 2.516951 15 C 2.527772 4.879042 3.029264 3.929622 1.386600 16 H 3.170327 6.499529 4.656099 5.233841 1.088299 17 H 4.091926 6.499529 5.233841 4.656098 2.165174 18 H 4.479976 5.194360 4.623133 3.185604 3.386184 19 H 4.335857 3.809037 3.423828 2.507609 3.843541 20 H 3.526184 3.809037 2.507608 3.423828 3.382382 21 H 2.630872 5.194361 3.185605 4.623134 2.140835 22 H 4.447349 5.474506 4.072543 4.672143 2.988859 23 H 5.091232 5.474506 4.672143 4.072543 3.485447 11 12 13 14 15 11 C 0.000000 12 C 1.386600 0.000000 13 C 2.516951 1.515121 0.000000 14 C 2.920374 2.558897 1.558182 0.000000 15 C 2.400938 2.729053 2.558897 1.515121 0.000000 16 H 2.165174 3.379511 4.007645 3.490452 2.151536 17 H 1.088299 2.151536 3.490452 4.007645 3.379511 18 H 2.140835 1.089070 2.214533 3.538744 3.811754 19 H 3.382383 2.145587 1.095548 2.211017 3.326182 20 H 3.843541 3.326181 2.211017 1.095548 2.145587 21 H 3.386184 3.811754 3.538744 2.214533 1.089070 22 H 3.485448 3.278326 2.183155 1.098888 2.124793 23 H 2.988859 2.124793 1.098888 2.183155 3.278326 16 17 18 19 20 16 H 0.000000 17 H 2.488770 0.000000 18 H 4.273622 2.468862 0.000000 19 H 4.925053 4.285439 2.487412 0.000000 20 H 4.285439 4.925053 4.214366 2.367099 0.000000 21 H 2.468862 4.273622 4.889387 4.214366 2.487412 22 H 3.844767 4.523952 4.218157 2.909313 1.748734 23 H 4.523952 3.844766 2.574170 1.748734 2.909314 21 22 23 21 H 0.000000 22 H 2.574170 0.000000 23 H 4.218156 2.283823 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.404069 -0.000004 0.418732 2 6 0 0.758526 0.694620 -0.970960 3 6 0 0.758526 -0.694601 -0.970974 4 1 0 2.199760 -0.000015 1.498236 5 1 0 0.506225 1.344634 -1.792139 6 1 0 0.506224 -1.344599 -1.792166 7 1 0 3.487497 -0.000002 0.240472 8 8 0 1.815917 -1.147922 -0.185736 9 8 0 1.815917 1.147925 -0.185713 10 6 0 -2.109607 -0.703871 -0.726726 11 6 0 -2.109606 0.703886 -0.726712 12 6 0 -1.194040 1.364526 0.078243 13 6 0 -0.792371 0.779077 1.416714 14 6 0 -0.792371 -0.779105 1.416699 15 6 0 -1.194041 -1.364527 0.078217 16 1 0 -2.649207 -1.244370 -1.502024 17 1 0 -2.649207 1.244400 -1.502000 18 1 0 -1.088630 2.444694 -0.012309 19 1 0 0.181013 1.183532 1.715318 20 1 0 0.181013 -1.183567 1.715295 21 1 0 -1.088632 -2.444693 -0.012357 22 1 0 -1.507615 -1.141933 2.167922 23 1 0 -1.507615 1.141890 2.167944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100393 1.0127349 0.9486815 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18020 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82909 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44356 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12246 0.12316 0.13517 0.14424 0.14525 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17764 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23611 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79574 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88060 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93716 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00793 1.01440 1.02295 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20406 1.25129 1.26438 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39832 1.42703 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47573 1.49204 1.52643 1.58531 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75844 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98100 2.00053 2.01936 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16018 2.23013 2.25487 Alpha virt. eigenvalues -- 2.26202 2.27992 2.29193 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37116 2.40151 2.43435 2.44808 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52224 2.54538 2.59889 2.62741 Alpha virt. eigenvalues -- 2.64517 2.67568 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80389 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00621 4.10575 4.12767 Alpha virt. eigenvalues -- 4.25203 4.26809 4.36206 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87449 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 2 2S 0.00000 0.00035 0.04864 -0.00058 0.00000 3 2PX 0.00000 -0.00016 -0.00077 -0.00008 0.00000 4 2PY -0.00042 0.00000 0.00000 0.00000 0.00008 5 2PZ 0.00000 -0.00021 -0.00067 -0.00010 0.00000 6 3S 0.00000 -0.00286 -0.01350 0.00274 0.00000 7 3PX 0.00000 0.00043 0.00060 -0.00136 0.00000 8 3PY 0.00114 0.00000 0.00000 0.00000 0.00025 9 3PZ 0.00000 0.00058 -0.00001 -0.00099 0.00000 10 4XX 0.00000 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00000 0.00039 -0.00875 0.00003 0.00000 12 4ZZ 0.00000 0.00010 -0.00878 0.00002 0.00000 13 4XY 0.00013 0.00000 0.00000 0.00000 0.00002 14 4XZ 0.00000 0.00009 0.00006 0.00025 0.00000 15 4YZ 0.00017 0.00000 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 0.00000 -0.00012 0.70204 -0.70236 17 2S -0.00017 0.00026 -0.00038 0.03460 -0.03560 18 2PX -0.00021 0.00016 0.00006 0.00041 -0.00036 19 2PY -0.00009 0.00012 0.00014 0.00024 0.00010 20 2PZ -0.00017 0.00012 0.00002 0.00060 -0.00067 21 3S 0.00178 -0.00139 0.00089 -0.00716 0.01899 22 3PX 0.00101 -0.00045 0.00066 0.00005 0.00024 23 3PY 0.00041 -0.00049 -0.00057 -0.00047 -0.00480 24 3PZ 0.00091 -0.00031 0.00080 -0.00080 0.00264 25 4XX -0.00011 0.00006 0.00007 -0.00639 0.00611 26 4YY -0.00015 0.00000 -0.00003 -0.00645 0.00589 27 4ZZ -0.00006 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1.99220 145 2S 0.68132 146 2PX 0.72499 147 2PY 0.68460 148 2PZ 0.69614 149 3S 0.58935 150 3PX 0.33284 151 3PY 0.27010 152 3PZ 0.28727 153 4XX 0.00505 154 4YY -0.00217 155 4ZZ -0.00062 156 4XY 0.00716 157 4XZ 0.00969 158 4YZ 0.00762 159 15 C 1S 1.99262 160 2S 0.70383 161 2PX 0.61235 162 2PY 0.72535 163 2PZ 0.68245 164 3S 0.59619 165 3PX 0.32769 166 3PY 0.24311 167 3PZ 0.25794 168 4XX -0.01515 169 4YY 0.01157 170 4ZZ -0.00535 171 4XY 0.00395 172 4XZ 0.00662 173 4YZ 0.00631 174 16 H 1S 0.53307 175 2S 0.35110 176 17 H 1S 0.53307 177 2S 0.35110 178 18 H 1S 0.53359 179 2S 0.34361 180 19 H 1S 0.53199 181 2S 0.32147 182 20 H 1S 0.53199 183 2S 0.32147 184 21 H 1S 0.53359 185 2S 0.34361 186 22 H 1S 0.52953 187 2S 0.32409 188 23 H 1S 0.52953 189 2S 0.32409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669071 -0.058175 -0.058175 0.360618 0.005649 0.005649 2 C -0.058175 4.923711 0.490226 0.004888 0.381033 -0.042177 3 C -0.058175 0.490226 4.923711 0.004888 -0.042177 0.381033 4 H 0.360618 0.004888 0.004888 0.665553 -0.000394 -0.000394 5 H 0.005649 0.381033 -0.042177 -0.000394 0.540693 -0.000192 6 H 0.005649 -0.042177 0.381033 -0.000394 -0.000192 0.540693 7 H 0.366229 0.003982 0.003982 -0.072751 0.000081 0.000081 8 O 0.255654 -0.039178 0.230650 -0.050949 0.002500 -0.036732 9 O 0.255654 0.230650 -0.039178 -0.050949 -0.036732 0.002500 10 C -0.000126 -0.022835 -0.016894 -0.000062 0.002106 -0.004215 11 C -0.000126 -0.016895 -0.022835 -0.000062 -0.004215 0.002106 12 C 0.000260 0.109652 -0.006324 0.000715 -0.018626 0.001041 13 C -0.000449 -0.004120 -0.014419 0.000522 0.000461 0.000286 14 C -0.000449 -0.014419 -0.004120 0.000522 0.000286 0.000461 15 C 0.000260 -0.006324 0.109652 0.000715 0.001041 -0.018626 16 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 17 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 18 H -0.000038 -0.008903 0.001100 0.000009 -0.000380 -0.000034 19 H -0.000291 -0.010505 0.000553 -0.001803 0.000522 -0.000050 20 H -0.000291 0.000553 -0.010505 -0.001803 -0.000050 0.000522 21 H -0.000038 0.001100 -0.008903 0.000009 -0.000034 -0.000380 22 H -0.000014 0.000341 0.002064 0.000088 0.000003 -0.000059 23 H -0.000014 0.002064 0.000341 0.000088 -0.000059 0.000003 7 8 9 10 11 12 1 C 0.366229 0.255654 0.255654 -0.000126 -0.000126 0.000260 2 C 0.003982 -0.039178 0.230650 -0.022835 -0.016895 0.109652 3 C 0.003982 0.230650 -0.039178 -0.016894 -0.022835 -0.006324 4 H -0.072751 -0.050949 -0.050949 -0.000062 -0.000062 0.000715 5 H 0.000081 0.002500 -0.036732 0.002106 -0.004215 -0.018626 6 H 0.000081 -0.036732 0.002500 -0.004215 0.002106 0.001041 7 H 0.618281 -0.035467 -0.035467 0.000006 0.000006 -0.000074 8 O -0.035467 8.190566 -0.042486 0.000580 0.000474 -0.000388 9 O -0.035467 -0.042486 8.190566 0.000474 0.000580 -0.010795 10 C 0.000006 0.000580 0.000474 4.906236 0.509922 -0.043945 11 C 0.000006 0.000474 0.000580 0.509922 4.906237 0.553424 12 C -0.000074 -0.000388 -0.010795 -0.043945 0.553424 4.999267 13 C 0.000065 0.000320 -0.004495 -0.031231 -0.023518 0.374477 14 C 0.000065 -0.004495 0.000320 -0.023518 -0.031231 -0.033023 15 C -0.000074 -0.010795 -0.000388 0.553424 -0.043945 -0.022711 16 H 0.000000 -0.000014 0.000001 0.367131 -0.051751 0.006077 17 H 0.000000 0.000001 -0.000014 -0.051751 0.367131 -0.052127 18 H 0.000000 -0.000011 0.000523 0.007379 -0.042416 0.361914 19 H 0.000259 0.000124 0.013076 0.001074 0.003493 -0.033816 20 H 0.000259 0.013076 0.000124 0.003493 0.001074 0.001389 21 H 0.000000 0.000523 -0.000011 -0.042416 0.007379 0.000137 22 H -0.000002 0.000029 -0.000028 -0.005863 0.001688 0.002384 23 H -0.000002 -0.000028 0.000029 0.001688 -0.005863 -0.039434 13 14 15 16 17 18 1 C -0.000449 -0.000449 0.000260 0.000000 0.000000 -0.000038 2 C -0.004120 -0.014419 -0.006324 -0.000074 0.000631 -0.008903 3 C -0.014419 -0.004120 0.109652 0.000631 -0.000074 0.001100 4 H 0.000522 0.000522 0.000715 0.000000 0.000000 0.000009 5 H 0.000461 0.000286 0.001041 0.000020 0.000298 -0.000380 6 H 0.000286 0.000461 -0.018626 0.000298 0.000020 -0.000034 7 H 0.000065 0.000065 -0.000074 0.000000 0.000000 0.000000 8 O 0.000320 -0.004495 -0.010795 -0.000014 0.000001 -0.000011 9 O -0.004495 0.000320 -0.000388 0.000001 -0.000014 0.000523 10 C -0.031231 -0.023518 0.553424 0.367131 -0.051751 0.007379 11 C -0.023518 -0.031231 -0.043945 -0.051751 0.367131 -0.042416 12 C 0.374477 -0.033023 -0.022711 0.006077 -0.052127 0.361914 13 C 5.060585 0.333676 -0.033023 -0.000156 0.005698 -0.051199 14 C 0.333676 5.060585 0.374477 0.005698 -0.000156 0.005215 15 C -0.033023 0.374477 4.999267 -0.052127 0.006077 0.000137 16 H -0.000156 0.005698 -0.052127 0.624219 -0.007408 -0.000145 17 H 0.005698 -0.000156 0.006077 -0.007408 0.624219 -0.007995 18 H -0.051199 0.005215 0.000137 -0.000145 -0.007995 0.613632 19 H 0.352747 -0.027675 0.001389 0.000017 -0.000199 -0.000666 20 H -0.027675 0.352747 -0.033816 -0.000199 0.000017 -0.000156 21 H 0.005215 -0.051199 0.361914 -0.007995 -0.000145 -0.000004 22 H -0.034061 0.375819 -0.039434 -0.000050 -0.000001 -0.000112 23 H 0.375819 -0.034061 0.002384 -0.000001 -0.000050 -0.000656 19 20 21 22 23 1 C -0.000291 -0.000291 -0.000038 -0.000014 -0.000014 2 C -0.010505 0.000553 0.001100 0.000341 0.002064 3 C 0.000553 -0.010505 -0.008903 0.002064 0.000341 4 H -0.001803 -0.001803 0.000009 0.000088 0.000088 5 H 0.000522 -0.000050 -0.000034 0.000003 -0.000059 6 H -0.000050 0.000522 -0.000380 -0.000059 0.000003 7 H 0.000259 0.000259 0.000000 -0.000002 -0.000002 8 O 0.000124 0.013076 0.000523 0.000029 -0.000028 9 O 0.013076 0.000124 -0.000011 -0.000028 0.000029 10 C 0.001074 0.003493 -0.042416 -0.005863 0.001688 11 C 0.003493 0.001074 0.007379 0.001688 -0.005863 12 C -0.033816 0.001389 0.000137 0.002384 -0.039434 13 C 0.352747 -0.027675 0.005215 -0.034061 0.375819 14 C -0.027675 0.352747 -0.051199 0.375819 -0.034061 15 C 0.001389 -0.033816 0.361914 -0.039434 0.002384 16 H 0.000017 -0.000199 -0.007995 -0.000050 -0.000001 17 H -0.000199 0.000017 -0.000145 -0.000001 -0.000050 18 H -0.000666 -0.000156 -0.000004 -0.000112 -0.000656 19 H 0.605948 -0.012412 -0.000156 0.004405 -0.042569 20 H -0.012412 0.605948 -0.000666 -0.042569 0.004405 21 H -0.000156 -0.000666 0.613632 -0.000656 -0.000112 22 H 0.004405 -0.042569 -0.000656 0.602092 -0.012446 23 H -0.042569 0.004405 -0.000112 -0.012446 0.602092 Mulliken charges: 1 1 C 0.199142 2 C 0.074774 3 C 0.074774 4 H 0.140551 5 H 0.168166 6 H 0.168166 7 H 0.150540 8 O -0.473954 9 O -0.473954 10 C -0.110655 11 C -0.110655 12 C -0.149471 13 C -0.285525 14 C -0.285525 15 C -0.149471 16 H 0.115827 17 H 0.115827 18 H 0.122806 19 H 0.146537 20 H 0.146537 21 H 0.122806 22 H 0.146380 23 H 0.146380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490233 2 C 0.242939 3 C 0.242939 8 O -0.473954 9 O -0.473954 10 C 0.005171 11 C 0.005171 12 C -0.026665 13 C 0.007392 14 C 0.007392 15 C -0.026665 Electronic spatial extent (au): = 1462.8819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= 0.0000 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0626 YY= -66.2574 ZZ= -61.0977 XY= 0.0000 XZ= 2.5925 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5900 YY= -1.7848 ZZ= 3.3748 XY= 0.0000 XZ= 2.5925 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3329 YYY= 0.0001 ZZZ= -4.5902 XYY= -4.5856 XXY= 0.0000 XXZ= 2.3252 XZZ= 4.2921 YZZ= 0.0000 YYZ= -4.6299 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3474 YYYY= -454.0211 ZZZZ= -400.8192 XXXY= -0.0002 XXXZ= 25.2440 YYYX= -0.0001 YYYZ= -0.0004 ZZZX= -1.4224 ZZZY= -0.0001 XXYY= -270.3075 XXZZ= -230.4598 YYZZ= -137.0181 XXYZ= -0.0004 YYXZ= 2.4749 ZZXY= 0.0001 N-N= 6.505320748261D+02 E-N=-2.466032625481D+03 KE= 4.958567092913D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026295 3 O -10.292295 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890011 7 O -10.186415 15.884503 8 O -10.180373 15.882765 9 O -10.180196 15.889178 10 O -10.169364 15.876087 11 O -10.168862 15.885790 12 O -1.107167 2.296507 13 O -1.013193 2.785727 14 O -0.829085 1.400528 15 O -0.765908 1.721679 16 O -0.733697 1.473754 17 O -0.728679 1.513931 18 O -0.643757 1.895236 19 O -0.614529 1.756497 20 O -0.603990 1.457234 21 O -0.584677 1.408521 22 O -0.532374 1.336071 23 O -0.511539 1.178827 24 O -0.494178 0.996042 25 O -0.470197 1.352489 26 O -0.446710 1.573926 27 O -0.443555 1.142919 28 O -0.441041 1.573855 29 O -0.405580 1.357448 30 O -0.397904 1.212966 31 O -0.389635 1.719093 32 O -0.384148 1.292328 33 O -0.373290 1.575261 34 O -0.355256 2.366376 35 O -0.348820 1.413681 36 O -0.328582 1.797043 37 O -0.319427 1.470108 38 O -0.317080 1.391307 39 O -0.286260 1.368458 40 O -0.198006 1.279525 41 O -0.185597 1.798748 42 V -0.006986 1.479521 43 V 0.010188 1.673712 44 V 0.083783 0.940066 45 V 0.112324 0.984490 46 V 0.119133 1.770305 47 V 0.122464 1.842746 48 V 0.123157 0.999982 49 V 0.135170 1.073462 50 V 0.144242 1.535469 51 V 0.145255 1.041194 52 V 0.163943 1.653337 53 V 0.171441 1.388379 54 V 0.177644 1.367819 55 V 0.192703 1.270994 56 V 0.197770 2.353406 57 V 0.203000 1.219641 58 V 0.228884 1.314356 59 V 0.236115 1.143568 60 V 0.242720 1.412635 61 V 0.249113 1.439826 62 V 0.304388 1.683484 63 V 0.313625 1.479583 64 V 0.326616 1.752354 65 V 0.370131 2.525593 66 V 0.432156 1.929566 67 V 0.473980 1.814291 68 V 0.477970 1.842649 69 V 0.491403 1.616027 70 V 0.508304 2.036349 71 V 0.523165 2.095556 72 V 0.546530 2.522556 73 V 0.547872 1.755727 74 V 0.548666 2.108132 75 V 0.568906 2.371560 76 V 0.579343 2.171883 77 V 0.607431 2.323811 78 V 0.613353 1.950963 79 V 0.618227 1.942484 80 V 0.636308 2.358937 81 V 0.663089 2.521659 82 V 0.678632 2.532018 83 V 0.712834 2.399483 84 V 0.722925 2.418522 85 V 0.740944 2.512572 86 V 0.751902 2.579590 87 V 0.775360 2.174653 88 V 0.795744 2.393635 89 V 0.798767 2.614799 90 V 0.810710 2.533001 91 V 0.828471 2.500804 92 V 0.842100 2.285843 93 V 0.854432 2.766066 94 V 0.864509 2.706380 95 V 0.880603 2.597049 96 V 0.884446 2.489186 97 V 0.885197 2.711070 98 V 0.887091 2.868283 99 V 0.898059 2.577242 100 V 0.913854 2.700571 101 V 0.937164 2.656117 102 V 0.940303 2.589414 103 V 0.951231 2.714860 104 V 1.007935 2.256288 105 V 1.014396 2.336379 106 V 1.022946 2.836179 107 V 1.027243 2.464844 108 V 1.092079 3.076150 109 V 1.099199 2.654380 110 V 1.114141 2.823468 111 V 1.149190 2.615966 112 V 1.151869 2.999838 113 V 1.189459 2.470838 114 V 1.204057 2.548185 115 V 1.251287 2.394799 116 V 1.264383 2.522627 117 V 1.367255 2.620161 118 V 1.370462 2.851690 119 V 1.398322 2.557515 120 V 1.427028 2.655152 121 V 1.432158 2.569738 122 V 1.438589 2.643850 123 V 1.475730 2.604522 124 V 1.492045 2.727364 125 V 1.526433 2.731813 126 V 1.585308 2.729136 127 V 1.639993 2.848138 128 V 1.661091 2.867842 129 V 1.720443 2.847268 130 V 1.723416 2.956517 131 V 1.758439 2.890013 132 V 1.770886 3.084055 133 V 1.794190 3.089673 134 V 1.859999 3.080320 135 V 1.877781 3.223031 136 V 1.885341 3.369074 137 V 1.908421 3.243962 138 V 1.935610 3.247703 139 V 1.958242 3.419402 140 V 1.976520 3.549614 141 V 1.978375 3.699066 142 V 1.981002 3.551977 143 V 2.000532 3.502380 144 V 2.019361 3.666524 145 V 2.041611 3.521274 146 V 2.088900 3.490903 147 V 2.120230 3.689765 148 V 2.140822 3.517947 149 V 2.160179 3.640524 150 V 2.230131 3.506010 151 V 2.254873 3.549659 152 V 2.262019 3.557626 153 V 2.279916 3.600181 154 V 2.291930 3.680413 155 V 2.309602 3.817281 156 V 2.318552 3.601925 157 V 2.371157 3.779128 158 V 2.401506 3.844964 159 V 2.434347 3.875043 160 V 2.448083 3.771374 161 V 2.451442 3.854213 162 V 2.484073 3.927498 163 V 2.522238 3.909227 164 V 2.545375 4.007345 165 V 2.598893 4.362531 166 V 2.627408 4.427880 167 V 2.645175 4.262190 168 V 2.675684 4.223220 169 V 2.692956 4.304449 170 V 2.694419 4.369068 171 V 2.736157 4.291618 172 V 2.765905 4.303007 173 V 2.803893 4.577668 174 V 2.866861 4.485884 175 V 2.879954 4.651919 176 V 2.944564 4.768120 177 V 3.105759 4.916567 178 V 3.131186 4.838698 179 V 4.006209 10.862414 180 V 4.105755 10.794553 181 V 4.127666 10.147715 182 V 4.252027 10.394615 183 V 4.268091 10.250264 184 V 4.362062 10.479326 185 V 4.370181 10.258821 186 V 4.448580 10.340599 187 V 4.489347 10.367748 188 V 4.649647 10.705353 189 V 4.874495 11.552514 Total kinetic energy from orbitals= 4.958567092913D+02 1\1\GINC-CX1-1-10-1\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\24-Nov-201 6\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity i ntegral=grid=ultrafine pop=full gfprint\\Title Card Required\\0,1\C,-2 .4040794698,0.0000122565,0.4186983533\C,-0.7585384495,-0.6946172263,-0 .9709934887\C,-0.7585341813,0.6946041168,-0.9710072219\H,-2.1997701382 ,0.0000222992,1.4982021513\H,-0.5062391991,-1.3446322191,-1.7921727729 \H,-0.5062306428,1.3446014535,-1.7921991675\H,-3.4875072646,0.00001387 67,0.2404382249\O,-1.8159242721,1.1479279553,-0.1857693332\O,-1.815931 4066,-1.1479189913,-0.185746687\C,2.1095984617,0.703864898,-0.72675988 75\C,2.1095937133,-0.7038916158,-0.7267460699\C,1.1940257218,-1.364528 7029,0.0782095699\C,0.7923580762,-0.7790790295,1.4166806668\C,0.792363 1287,0.7791033019,1.4166653347\C,1.1940350388,1.3645240217,0.078182846 3\H,2.6492006481,1.2443623719,-1.5020580307\H,2.6491922601,-1.24440793 57,-1.502033599\H,1.0886121998,-2.444696317,-0.0123429516\H,-0.1810270 541,-1.1835312306,1.7152846104\H,-0.1810194979,1.183567716,1.715260915 4\H,1.0886286655,2.4446905531,-0.0123910117\H,1.5076083781,1.141928878 1,2.1678881837\H,1.5076012838,-1.1418944305,2.1679103651\\Version=ES64 L-G09RevD.01\State=1-A\HF=-500.488669\RMSD=4.571e-09\RMSF=2.036e-07\Di pole=-0.1144732,-0.0000006,-0.0984581\Quadrupole=-1.182153,-1.3269643, 2.5091173,-0.000019,-1.9274786,0.0000438\PG=C01 [X(C9H12O2)]\\@ AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 37 minutes 57.5 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 15:32:27 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4040794698,0.0000122565,0.4186983533 C,0,-0.7585384495,-0.6946172263,-0.9709934887 C,0,-0.7585341813,0.6946041168,-0.9710072219 H,0,-2.1997701382,0.0000222992,1.4982021513 H,0,-0.5062391991,-1.3446322191,-1.7921727729 H,0,-0.5062306428,1.3446014535,-1.7921991675 H,0,-3.4875072646,0.0000138767,0.2404382249 O,0,-1.8159242721,1.1479279553,-0.1857693332 O,0,-1.8159314066,-1.1479189913,-0.185746687 C,0,2.1095984617,0.703864898,-0.7267598875 C,0,2.1095937133,-0.7038916158,-0.7267460699 C,0,1.1940257218,-1.3645287029,0.0782095699 C,0,0.7923580762,-0.7790790295,1.4166806668 C,0,0.7923631287,0.7791033019,1.4166653347 C,0,1.1940350388,1.3645240217,0.0781828463 H,0,2.6492006481,1.2443623719,-1.5020580307 H,0,2.6491922601,-1.2444079357,-1.502033599 H,0,1.0886121998,-2.444696317,-0.0123429516 H,0,-0.1810270541,-1.1835312306,1.7152846104 H,0,-0.1810194979,1.183567716,1.7152609154 H,0,1.0886286655,2.4446905531,-0.0123910117 H,0,1.5076083781,1.1419288781,2.1678881837 H,0,1.5076012838,-1.1418944305,2.1679103651 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.098 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4244 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4244 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.3156 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.3156 calculate D2E/DX2 analytically ! ! R12 R(4,19) 2.3502 calculate D2E/DX2 analytically ! ! R13 R(4,20) 2.3502 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4078 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3866 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3866 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5151 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0891 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5582 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0955 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.0989 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5151 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.0955 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.0989 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0605 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.8868 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.8868 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7874 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7874 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3905 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.1126 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9925 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 106.8162 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 114.2776 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 88.4724 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 106.8894 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.1126 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9925 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 106.8162 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 114.2776 calculate D2E/DX2 analytically ! ! A17 A(6,3,15) 88.4724 calculate D2E/DX2 analytically ! ! A18 A(8,3,15) 106.8894 calculate D2E/DX2 analytically ! ! A19 A(1,4,19) 104.5065 calculate D2E/DX2 analytically ! ! A20 A(1,4,20) 104.5065 calculate D2E/DX2 analytically ! ! A21 A(19,4,20) 60.4774 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 106.8819 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 106.8819 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 118.4539 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 119.7788 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 120.2857 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 118.4539 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 119.7788 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 120.2857 calculate D2E/DX2 analytically ! ! A30 A(2,12,11) 98.9691 calculate D2E/DX2 analytically ! ! A31 A(2,12,13) 93.7235 calculate D2E/DX2 analytically ! ! A32 A(2,12,18) 99.651 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.251 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 119.2218 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 115.5335 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 112.7304 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 109.492 calculate D2E/DX2 analytically ! ! A38 A(12,13,23) 107.6855 calculate D2E/DX2 analytically ! ! A39 A(14,13,19) 111.6653 calculate D2E/DX2 analytically ! ! A40 A(14,13,23) 109.2791 calculate D2E/DX2 analytically ! ! A41 A(19,13,23) 105.6691 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.7304 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 111.6653 calculate D2E/DX2 analytically ! ! A44 A(13,14,22) 109.2791 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 109.492 calculate D2E/DX2 analytically ! ! A46 A(15,14,22) 107.6855 calculate D2E/DX2 analytically ! ! A47 A(20,14,22) 105.6691 calculate D2E/DX2 analytically ! ! A48 A(3,15,10) 98.9691 calculate D2E/DX2 analytically ! ! A49 A(3,15,14) 93.7235 calculate D2E/DX2 analytically ! ! A50 A(3,15,21) 99.651 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.251 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 119.2218 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 115.5335 calculate D2E/DX2 analytically ! ! A54 A(4,19,13) 123.5113 calculate D2E/DX2 analytically ! ! A55 A(4,20,14) 123.5113 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,19) 148.6551 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,20) -148.6551 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,19) -90.3245 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,20) -27.6348 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,19) 27.6348 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,20) 90.3245 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 110.4205 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -128.395 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -9.0751 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -110.4205 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 128.395 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 9.0751 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) 143.6775 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,15) -101.172 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) -143.6775 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,15) 115.1506 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,6) 101.1719 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,8) -115.1506 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,15) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -5.668 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) -154.4577 calculate D2E/DX2 analytically ! ! D24 D(12,2,9,1) 109.4353 calculate D2E/DX2 analytically ! ! D25 D(3,2,12,11) -56.5233 calculate D2E/DX2 analytically ! ! D26 D(3,2,12,13) 64.9013 calculate D2E/DX2 analytically ! ! D27 D(3,2,12,18) -178.4052 calculate D2E/DX2 analytically ! ! D28 D(5,2,12,11) 71.9758 calculate D2E/DX2 analytically ! ! D29 D(5,2,12,13) -166.5996 calculate D2E/DX2 analytically ! ! D30 D(5,2,12,18) -49.9061 calculate D2E/DX2 analytically ! ! D31 D(9,2,12,11) -173.0792 calculate D2E/DX2 analytically ! ! D32 D(9,2,12,13) -51.6546 calculate D2E/DX2 analytically ! ! D33 D(9,2,12,18) 65.0389 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 5.668 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) 154.4578 calculate D2E/DX2 analytically ! ! D36 D(15,3,8,1) -109.4353 calculate D2E/DX2 analytically ! ! D37 D(2,3,15,10) 56.5233 calculate D2E/DX2 analytically ! ! D38 D(2,3,15,14) -64.9013 calculate D2E/DX2 analytically ! ! D39 D(2,3,15,21) 178.4052 calculate D2E/DX2 analytically ! ! D40 D(6,3,15,10) -71.9758 calculate D2E/DX2 analytically ! ! D41 D(6,3,15,14) 166.5996 calculate D2E/DX2 analytically ! ! D42 D(6,3,15,21) 49.9061 calculate D2E/DX2 analytically ! ! D43 D(8,3,15,10) 173.0792 calculate D2E/DX2 analytically ! ! D44 D(8,3,15,14) 51.6546 calculate D2E/DX2 analytically ! ! D45 D(8,3,15,21) -65.0389 calculate D2E/DX2 analytically ! ! D46 D(1,4,19,13) 72.6379 calculate D2E/DX2 analytically ! ! D47 D(20,4,19,13) -26.0368 calculate D2E/DX2 analytically ! ! D48 D(1,4,20,14) -72.6379 calculate D2E/DX2 analytically ! ! D49 D(19,4,20,14) 26.0368 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) 166.1591 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,12) -166.1591 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,17) 0.0 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,3) -65.2502 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) 34.4305 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) -171.6751 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,3) 100.8365 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) -159.4828 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) -5.5884 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,2) 65.2503 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) -34.4305 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) 171.6751 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,2) -100.8364 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) 159.4828 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) 5.5884 calculate D2E/DX2 analytically ! ! D66 D(2,12,13,14) -70.0262 calculate D2E/DX2 analytically ! ! D67 D(2,12,13,19) 54.926 calculate D2E/DX2 analytically ! ! D68 D(2,12,13,23) 169.3558 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) 32.6132 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 157.5654 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,23) -88.0048 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) -172.575 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -47.6229 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,23) 66.8069 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 123.7584 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,22) -119.7014 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,15) -123.7584 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,20) 0.0 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,22) 116.5403 calculate D2E/DX2 analytically ! ! D81 D(23,13,14,15) 119.7013 calculate D2E/DX2 analytically ! ! D82 D(23,13,14,20) -116.5403 calculate D2E/DX2 analytically ! ! D83 D(23,13,14,22) 0.0 calculate D2E/DX2 analytically ! ! D84 D(12,13,19,4) -101.4846 calculate D2E/DX2 analytically ! ! D85 D(14,13,19,4) 24.0823 calculate D2E/DX2 analytically ! ! D86 D(23,13,19,4) 142.7945 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,3) 70.0262 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,10) -32.6132 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,21) 172.575 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,3) -54.926 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,10) -157.5653 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 47.6229 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,3) -169.3558 calculate D2E/DX2 analytically ! ! D94 D(22,14,15,10) 88.0049 calculate D2E/DX2 analytically ! ! D95 D(22,14,15,21) -66.8069 calculate D2E/DX2 analytically ! ! D96 D(13,14,20,4) -24.0823 calculate D2E/DX2 analytically ! ! D97 D(15,14,20,4) 101.4846 calculate D2E/DX2 analytically ! ! D98 D(22,14,20,4) -142.7945 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404079 0.000012 0.418698 2 6 0 -0.758538 -0.694617 -0.970993 3 6 0 -0.758534 0.694604 -0.971007 4 1 0 -2.199770 0.000022 1.498202 5 1 0 -0.506239 -1.344632 -1.792173 6 1 0 -0.506231 1.344601 -1.792199 7 1 0 -3.487507 0.000014 0.240438 8 8 0 -1.815924 1.147928 -0.185769 9 8 0 -1.815931 -1.147919 -0.185747 10 6 0 2.109598 0.703865 -0.726760 11 6 0 2.109594 -0.703892 -0.726746 12 6 0 1.194026 -1.364529 0.078210 13 6 0 0.792358 -0.779079 1.416681 14 6 0 0.792363 0.779103 1.416665 15 6 0 1.194035 1.364524 0.078183 16 1 0 2.649201 1.244362 -1.502058 17 1 0 2.649192 -1.244408 -1.502034 18 1 0 1.088612 -2.444696 -0.012343 19 1 0 -0.181027 -1.183531 1.715285 20 1 0 -0.181019 1.183568 1.715261 21 1 0 1.088629 2.444691 -0.012391 22 1 0 1.507608 1.141929 2.167888 23 1 0 1.507601 -1.141894 2.167910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263086 0.000000 3 C 2.263086 1.389221 0.000000 4 H 1.098668 2.942210 2.942210 0.000000 5 H 3.209021 1.077270 2.212792 3.937348 0.000000 6 H 3.209021 2.212793 1.077270 3.937348 2.689234 7 H 1.097995 3.065510 3.065510 1.800066 3.850654 8 O 1.424436 2.264865 1.392902 2.073833 3.241707 9 O 1.424436 1.392902 2.264865 2.073833 2.081969 10 C 4.709647 3.200252 2.878529 4.900664 3.489133 11 C 4.709646 2.878528 3.200252 4.900664 2.896250 12 C 3.863194 2.315624 3.025454 3.923803 2.527771 13 C 3.438047 2.848403 3.205942 3.092972 3.507556 14 C 3.438047 3.205942 2.848404 3.092972 4.061190 15 C 3.863194 3.025455 2.315625 3.923803 3.705225 16 H 5.547373 3.956559 3.492407 5.836305 4.091926 17 H 5.547373 3.492406 3.956559 5.836305 3.170327 18 H 4.285008 2.719146 3.766456 4.367133 2.630872 19 H 2.832644 2.790815 3.328223 2.350159 3.526184 20 H 2.832644 3.328223 2.790814 2.350159 4.335857 21 H 4.285009 3.766457 2.719147 4.367134 4.479977 22 H 4.434517 4.284962 3.897200 3.936634 5.091233 23 H 4.434517 3.897199 4.284962 3.936634 4.447349 6 7 8 9 10 6 H 0.000000 7 H 3.850655 0.000000 8 O 2.081969 2.072088 0.000000 9 O 3.241707 2.072088 2.295847 0.000000 10 C 2.896250 5.723502 3.987429 4.373967 0.000000 11 C 3.489133 5.723501 4.373967 3.987429 1.407757 12 C 3.705224 4.879041 3.929621 3.029263 2.400938 13 C 4.061190 4.506415 3.617228 3.083341 2.920374 14 C 3.507555 4.506416 3.083341 3.617228 2.516951 15 C 2.527772 4.879042 3.029264 3.929622 1.386600 16 H 3.170327 6.499529 4.656099 5.233841 1.088299 17 H 4.091926 6.499529 5.233841 4.656098 2.165174 18 H 4.479976 5.194360 4.623133 3.185604 3.386184 19 H 4.335857 3.809037 3.423828 2.507609 3.843541 20 H 3.526184 3.809037 2.507608 3.423828 3.382382 21 H 2.630872 5.194361 3.185605 4.623134 2.140835 22 H 4.447349 5.474506 4.072543 4.672143 2.988859 23 H 5.091232 5.474506 4.672143 4.072543 3.485447 11 12 13 14 15 11 C 0.000000 12 C 1.386600 0.000000 13 C 2.516951 1.515121 0.000000 14 C 2.920374 2.558897 1.558182 0.000000 15 C 2.400938 2.729053 2.558897 1.515121 0.000000 16 H 2.165174 3.379511 4.007645 3.490452 2.151536 17 H 1.088299 2.151536 3.490452 4.007645 3.379511 18 H 2.140835 1.089070 2.214533 3.538744 3.811754 19 H 3.382383 2.145587 1.095548 2.211017 3.326182 20 H 3.843541 3.326181 2.211017 1.095548 2.145587 21 H 3.386184 3.811754 3.538744 2.214533 1.089070 22 H 3.485448 3.278326 2.183155 1.098888 2.124793 23 H 2.988859 2.124793 1.098888 2.183155 3.278326 16 17 18 19 20 16 H 0.000000 17 H 2.488770 0.000000 18 H 4.273622 2.468862 0.000000 19 H 4.925053 4.285439 2.487412 0.000000 20 H 4.285439 4.925053 4.214366 2.367099 0.000000 21 H 2.468862 4.273622 4.889387 4.214366 2.487412 22 H 3.844767 4.523952 4.218157 2.909313 1.748734 23 H 4.523952 3.844766 2.574170 1.748734 2.909314 21 22 23 21 H 0.000000 22 H 2.574170 0.000000 23 H 4.218156 2.283823 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.404069 -0.000004 0.418732 2 6 0 0.758526 0.694620 -0.970960 3 6 0 0.758526 -0.694601 -0.970974 4 1 0 2.199760 -0.000015 1.498236 5 1 0 0.506225 1.344634 -1.792139 6 1 0 0.506224 -1.344599 -1.792166 7 1 0 3.487497 -0.000002 0.240472 8 8 0 1.815917 -1.147922 -0.185736 9 8 0 1.815917 1.147925 -0.185713 10 6 0 -2.109607 -0.703871 -0.726726 11 6 0 -2.109606 0.703886 -0.726712 12 6 0 -1.194040 1.364526 0.078243 13 6 0 -0.792371 0.779077 1.416714 14 6 0 -0.792371 -0.779105 1.416699 15 6 0 -1.194041 -1.364527 0.078217 16 1 0 -2.649207 -1.244370 -1.502024 17 1 0 -2.649207 1.244400 -1.502000 18 1 0 -1.088630 2.444694 -0.012309 19 1 0 0.181013 1.183532 1.715318 20 1 0 0.181013 -1.183567 1.715295 21 1 0 -1.088632 -2.444693 -0.012357 22 1 0 -1.507615 -1.141933 2.167922 23 1 0 -1.507615 1.141890 2.167944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100393 1.0127349 0.9486815 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.543031898675 -0.000007986753 0.791288839831 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.543031898675 -0.000007986753 0.791288839831 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.543031898675 -0.000007986753 0.791288839831 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.543031898675 -0.000007986753 0.791288839831 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.433405970722 1.312641883398 -1.834848150548 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.433405970722 1.312641883398 -1.834848150548 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.433405970722 1.312641883398 -1.834848150548 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.433405970722 1.312641883398 -1.834848150548 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.433406023218 -1.312605993181 -1.834874102603 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.433406023218 -1.312605993181 -1.834874102603 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.433406023218 -1.312605993181 -1.834874102603 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.433406023218 -1.312605993181 -1.834874102603 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.156943215711 -0.000028158773 2.831255377551 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.156943215711 -0.000028158773 2.831255377551 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.956625685313 2.540990727557 -3.386652103718 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.956625685313 2.540990727557 -3.386652103718 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.956625231569 -2.540924420986 -3.386701982274 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.956625231569 -2.540924420986 -3.386701982274 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.590413715645 -0.000004717264 0.454426016907 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.590413715645 -0.000004717264 0.454426016907 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.431586359647 -2.169257718275 -0.350989543842 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.431586359647 -2.169257718275 -0.350989543842 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.431586359647 -2.169257718275 -0.350989543842 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.431586359647 -2.169257718275 -0.350989543842 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.431586425430 2.169264253976 -0.350946748692 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.431586425430 2.169264253976 -0.350946748692 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.431586425430 2.169264253976 -0.350946748692 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.431586425430 2.169264253976 -0.350946748692 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.986579130669 -1.330123094108 -1.373313531951 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.986579130669 -1.330123094108 -1.373313531951 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.986579130669 -1.330123094108 -1.373313531951 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.986579130669 -1.330123094108 -1.373313531951 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.986578384028 1.330151178700 -1.373287420342 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -3.986578384028 1.330151178700 -1.373287420342 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -3.986578384028 1.330151178700 -1.373287420342 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.986578384028 1.330151178700 -1.373287420342 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.256409484817 2.578579697042 0.147858287905 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -2.256409484817 2.578579697042 0.147858287905 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -2.256409484817 2.578579697042 0.147858287905 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.256409484817 2.578579697042 0.147858287905 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.497364216857 1.472242497017 2.677202097826 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.497364216857 1.472242497017 2.677202097826 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.497364216857 1.472242497017 2.677202097826 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.497364216857 1.472242497017 2.677202097826 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -1.497364658957 -1.472295374470 2.677173124456 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -1.497364658957 -1.472295374470 2.677173124456 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -1.497364658957 -1.472295374470 2.677173124456 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -1.497364658957 -1.472295374470 2.677173124456 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -2.256411143291 -2.578582554678 0.147807787628 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -2.256411143291 -2.578582554678 0.147807787628 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -2.256411143291 -2.578582554678 0.147807787628 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -2.256411143291 -2.578582554678 0.147807787628 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -5.006276325089 -2.351518448639 -2.838414693918 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -5.006276325089 -2.351518448639 -2.838414693918 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -5.006275017929 2.351575840345 -2.838368524666 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -5.006275017929 2.351575840345 -2.838368524666 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -2.057213109852 4.619801281196 -0.023261178293 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -2.057213109852 4.619801281196 -0.023261178293 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 0.342064737605 2.236552079196 3.241481773556 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 0.342064737605 2.236552079196 3.241481773556 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 0.342064291274 -2.236616659519 3.241436996428 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 0.342064291274 -2.236616659519 3.241436996428 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -2.057215652932 -4.619800861086 -0.023351998733 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -2.057215652932 -4.619800861086 -0.023351998733 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -2.848980178037 -2.157940527344 4.096778573702 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -2.848980178037 -2.157940527344 4.096778573702 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.848980117873 2.157860061915 4.096820490518 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -2.848980117873 2.157860061915 4.096820490518 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5320748261 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.31D-13 1.15D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.07D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18020 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82909 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44356 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12246 0.12316 0.13517 0.14424 0.14525 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17764 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23611 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79574 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88060 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93716 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00793 1.01440 1.02295 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20406 1.25129 1.26438 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39832 1.42703 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47573 1.49204 1.52643 1.58531 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75844 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98100 2.00053 2.01936 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16018 2.23013 2.25487 Alpha virt. eigenvalues -- 2.26202 2.27992 2.29193 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37116 2.40151 2.43435 2.44808 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52224 2.54538 2.59889 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67568 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80389 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00621 4.10575 4.12767 Alpha virt. eigenvalues -- 4.25203 4.26809 4.36206 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87449 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 2 2S 0.00000 0.00035 0.04864 -0.00058 0.00000 3 2PX 0.00000 -0.00016 -0.00077 -0.00008 0.00000 4 2PY -0.00042 0.00000 0.00000 0.00000 -0.00008 5 2PZ 0.00000 -0.00021 -0.00067 -0.00010 0.00000 6 3S -0.00001 -0.00286 -0.01350 0.00274 0.00000 7 3PX 0.00000 0.00043 0.00060 -0.00136 0.00000 8 3PY 0.00114 0.00000 0.00000 0.00000 -0.00025 9 3PZ 0.00000 0.00058 -0.00001 -0.00099 0.00000 10 4XX 0.00000 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00000 0.00039 -0.00875 0.00003 0.00000 12 4ZZ 0.00000 0.00010 -0.00878 0.00002 0.00000 13 4XY 0.00013 0.00000 0.00000 0.00000 -0.00002 14 4XZ 0.00000 0.00009 0.00006 0.00025 0.00000 15 4YZ 0.00017 0.00000 0.00000 0.00000 -0.00003 16 2 C 1S -0.00001 0.00000 -0.00012 0.70203 0.70238 17 2S -0.00017 0.00026 -0.00038 0.03460 0.03560 18 2PX -0.00021 0.00016 0.00006 0.00041 0.00036 19 2PY -0.00009 0.00012 0.00014 0.00024 -0.00010 20 2PZ -0.00017 0.00012 0.00002 0.00060 0.00067 21 3S 0.00178 -0.00140 0.00089 -0.00716 -0.01899 22 3PX 0.00101 -0.00046 0.00066 0.00005 -0.00024 23 3PY 0.00041 -0.00049 -0.00057 -0.00047 0.00480 24 3PZ 0.00091 -0.00031 0.00080 -0.00080 -0.00264 25 4XX -0.00011 0.00006 0.00007 -0.00639 -0.00611 26 4YY -0.00015 0.00000 -0.00003 -0.00645 -0.00589 27 4ZZ -0.00006 0.00001 -0.00003 -0.00635 -0.00604 28 4XY -0.00004 0.00007 -0.00004 0.00009 -0.00002 29 4XZ -0.00006 0.00004 0.00018 0.00019 0.00019 30 4YZ -0.00003 0.00007 0.00000 -0.00007 -0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70204 -0.70236 32 2S 0.00017 0.00026 -0.00038 0.03460 -0.03560 33 2PX 0.00021 0.00015 0.00006 0.00041 -0.00036 34 2PY -0.00009 -0.00012 -0.00014 -0.00024 -0.00010 35 2PZ 0.00017 0.00012 0.00002 0.00060 -0.00067 36 3S -0.00178 -0.00139 0.00089 -0.00716 0.01899 37 3PX -0.00101 -0.00045 0.00066 0.00005 0.00024 38 3PY 0.00042 0.00049 0.00057 0.00047 0.00480 39 3PZ -0.00092 -0.00031 0.00080 -0.00080 0.00264 40 4XX 0.00011 0.00006 0.00007 -0.00639 0.00611 41 4YY 0.00015 0.00000 -0.00003 -0.00645 0.00589 42 4ZZ 0.00006 0.00001 -0.00003 -0.00635 0.00604 43 4XY -0.00004 -0.00007 0.00004 -0.00009 -0.00002 44 4XZ 0.00006 0.00004 0.00018 0.00019 -0.00019 45 4YZ -0.00003 -0.00007 0.00000 0.00007 -0.00001 46 4 H 1S 0.00000 0.00011 -0.00007 -0.00013 0.00000 47 2S 0.00000 0.00017 0.00276 -0.00005 0.00000 48 5 H 1S -0.00004 0.00011 0.00006 -0.00026 -0.00012 49 2S 0.00006 0.00011 0.00039 0.00139 0.00070 50 6 H 1S 0.00004 0.00011 0.00006 -0.00026 0.00012 51 2S -0.00006 0.00011 0.00039 0.00139 -0.00070 52 7 H 1S 0.00000 0.00018 -0.00018 -0.00007 0.00000 53 2S 0.00000 0.00013 0.00240 0.00015 0.00000 54 8 O 1S 0.70384 0.70005 -0.00007 -0.00003 0.00014 55 2S 0.01820 0.01819 0.00001 0.00009 0.00035 56 2PX -0.00019 -0.00018 -0.00009 0.00008 -0.00006 57 2PY 0.00064 0.00061 0.00000 0.00004 0.00003 58 2PZ -0.00008 -0.00006 -0.00006 0.00006 -0.00002 59 3S 0.00949 0.00917 0.00114 0.00000 -0.00351 60 3PX -0.00033 -0.00017 0.00053 -0.00028 0.00045 61 3PY 0.00020 0.00034 -0.00039 -0.00072 -0.00031 62 3PZ -0.00011 -0.00010 0.00039 -0.00014 -0.00008 63 4XX -0.00585 -0.00578 -0.00010 -0.00015 0.00038 64 4YY -0.00586 -0.00588 -0.00050 -0.00004 0.00038 65 4ZZ -0.00585 -0.00579 -0.00002 -0.00008 0.00034 66 4XY -0.00001 0.00000 -0.00016 0.00009 -0.00017 67 4XZ -0.00001 -0.00004 -0.00020 -0.00032 0.00037 68 4YZ -0.00001 -0.00001 -0.00020 0.00004 -0.00013 69 9 O 1S -0.70004 0.70385 -0.00007 -0.00003 -0.00014 70 2S -0.01810 0.01829 0.00001 0.00009 -0.00035 71 2PX 0.00018 -0.00018 -0.00009 0.00008 0.00006 72 2PY 0.00064 -0.00061 0.00000 -0.00004 0.00003 73 2PZ 0.00008 -0.00006 -0.00006 0.00006 0.00002 74 3S -0.00944 0.00922 0.00114 0.00000 0.00351 75 3PX 0.00033 -0.00018 0.00053 -0.00028 -0.00045 76 3PY 0.00020 -0.00034 0.00039 0.00072 -0.00031 77 3PZ 0.00011 -0.00010 0.00039 -0.00014 0.00008 78 4XX 0.00581 -0.00581 -0.00010 -0.00015 -0.00038 79 4YY 0.00583 -0.00592 -0.00050 -0.00004 -0.00038 80 4ZZ 0.00582 -0.00582 -0.00002 -0.00008 -0.00034 81 4XY -0.00001 0.00000 0.00016 -0.00009 -0.00017 82 4XZ 0.00001 -0.00004 -0.00020 -0.00032 -0.00037 83 4YZ -0.00001 0.00001 0.00020 -0.00004 -0.00013 84 10 C 1S 0.00002 0.00001 -0.00002 -0.00008 0.00004 85 2S 0.00010 0.00006 -0.00007 -0.00010 0.00006 86 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 87 2PY -0.00001 0.00001 -0.00005 -0.00001 0.00000 88 2PZ -0.00001 -0.00002 0.00001 0.00003 0.00001 89 3S -0.00106 -0.00050 0.00019 0.00041 0.00110 90 3PX -0.00043 -0.00018 0.00024 -0.00002 0.00054 91 3PY -0.00024 0.00011 0.00025 -0.00017 0.00035 92 3PZ -0.00028 -0.00006 0.00019 -0.00007 0.00056 93 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 94 4YY 0.00002 0.00002 -0.00003 -0.00006 0.00005 95 4ZZ 0.00003 0.00003 -0.00003 -0.00007 0.00004 96 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 97 4XZ -0.00002 -0.00002 0.00002 0.00000 -0.00001 98 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 99 11 C 1S -0.00002 0.00001 -0.00002 -0.00008 -0.00004 100 2S -0.00009 0.00006 -0.00007 -0.00010 -0.00006 101 2PX -0.00001 0.00000 -0.00002 -0.00007 -0.00005 102 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 103 2PZ 0.00001 -0.00002 0.00001 0.00003 -0.00001 104 3S 0.00106 -0.00050 0.00019 0.00041 -0.00110 105 3PX 0.00043 -0.00018 0.00024 -0.00002 -0.00054 106 3PY -0.00024 -0.00011 -0.00025 0.00017 0.00035 107 3PZ 0.00028 -0.00006 0.00019 -0.00007 -0.00056 108 4XX -0.00001 0.00000 -0.00001 -0.00006 -0.00003 109 4YY -0.00002 0.00002 -0.00003 -0.00006 -0.00005 110 4ZZ -0.00003 0.00003 -0.00003 -0.00007 -0.00004 111 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 112 4XZ 0.00002 -0.00002 0.00002 0.00000 0.00001 113 4YZ 0.00001 0.00000 0.00000 0.00006 0.00006 114 12 C 1S 0.00002 -0.00001 0.00004 -0.00011 -0.00022 115 2S 0.00013 -0.00008 0.00012 -0.00041 -0.00085 116 2PX 0.00000 0.00002 0.00003 -0.00010 -0.00008 117 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 118 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 119 3S -0.00105 0.00047 -0.00079 0.00148 0.00369 120 3PX -0.00001 -0.00013 -0.00019 0.00090 0.00076 121 3PY 0.00047 -0.00015 0.00067 -0.00037 -0.00137 122 3PZ -0.00002 -0.00024 -0.00037 0.00000 -0.00002 123 4XX -0.00002 0.00002 0.00004 -0.00005 -0.00013 124 4YY 0.00001 -0.00001 0.00004 -0.00020 -0.00028 125 4ZZ 0.00002 0.00000 0.00003 -0.00013 -0.00020 126 4XY -0.00001 0.00001 0.00002 -0.00007 -0.00010 127 4XZ -0.00002 0.00000 -0.00003 -0.00009 -0.00012 128 4YZ 0.00001 0.00001 0.00002 0.00003 0.00005 129 13 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 130 2S -0.00003 -0.00005 -0.00005 -0.00012 -0.00029 131 2PX -0.00003 0.00000 -0.00006 -0.00013 -0.00015 132 2PY 0.00001 0.00001 0.00004 0.00004 -0.00001 133 2PZ 0.00003 -0.00002 0.00000 0.00020 0.00028 134 3S 0.00037 0.00033 0.00051 -0.00023 0.00029 135 3PX -0.00004 0.00011 0.00002 0.00054 0.00141 136 3PY -0.00018 0.00008 0.00001 -0.00019 -0.00084 137 3PZ -0.00045 0.00009 -0.00041 -0.00027 -0.00056 138 4XX -0.00003 0.00000 -0.00003 -0.00006 -0.00011 139 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 140 4ZZ 0.00000 -0.00003 0.00002 -0.00011 -0.00016 141 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 142 4XZ 0.00003 -0.00001 0.00003 0.00001 0.00003 143 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 144 14 C 1S 0.00001 -0.00001 -0.00002 -0.00010 0.00014 145 2S 0.00003 -0.00005 -0.00005 -0.00012 0.00029 146 2PX 0.00003 0.00000 -0.00006 -0.00013 0.00015 147 2PY 0.00001 -0.00001 -0.00004 -0.00004 -0.00001 148 2PZ -0.00003 -0.00002 0.00000 0.00020 -0.00027 149 3S -0.00037 0.00033 0.00051 -0.00023 -0.00029 150 3PX 0.00004 0.00011 0.00002 0.00054 -0.00141 151 3PY -0.00018 -0.00008 -0.00001 0.00019 -0.00084 152 3PZ 0.00045 0.00008 -0.00041 -0.00027 0.00056 153 4XX 0.00003 0.00000 -0.00003 -0.00006 0.00011 154 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 155 4ZZ -0.00001 -0.00003 0.00002 -0.00011 0.00016 156 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 157 4XZ -0.00003 -0.00001 0.00003 0.00001 -0.00003 158 4YZ 0.00001 0.00000 0.00001 0.00004 0.00003 159 15 C 1S -0.00002 -0.00001 0.00004 -0.00011 0.00022 160 2S -0.00013 -0.00008 0.00012 -0.00041 0.00085 161 2PX 0.00000 0.00002 0.00003 -0.00010 0.00008 162 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 163 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 164 3S 0.00105 0.00047 -0.00079 0.00148 -0.00369 165 3PX 0.00001 -0.00013 -0.00019 0.00090 -0.00076 166 3PY 0.00047 0.00014 -0.00067 0.00037 -0.00137 167 3PZ 0.00001 -0.00024 -0.00037 0.00000 0.00002 168 4XX 0.00002 0.00002 0.00004 -0.00005 0.00013 169 4YY -0.00001 -0.00001 0.00004 -0.00020 0.00028 170 4ZZ -0.00002 0.00000 0.00003 -0.00013 0.00020 171 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 172 4XZ 0.00002 0.00000 -0.00003 -0.00009 0.00012 173 4YZ 0.00001 -0.00001 -0.00002 -0.00003 0.00005 174 16 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 175 2S -0.00010 0.00001 0.00012 -0.00020 0.00028 176 17 H 1S 0.00000 0.00002 0.00003 0.00001 -0.00002 177 2S 0.00010 0.00001 0.00012 -0.00020 -0.00028 178 18 H 1S 0.00001 -0.00001 -0.00002 -0.00006 -0.00005 179 2S -0.00010 0.00002 -0.00025 -0.00007 0.00001 180 19 H 1S -0.00009 0.00004 -0.00007 -0.00004 -0.00018 181 2S 0.00031 -0.00032 0.00010 -0.00027 -0.00023 182 20 H 1S 0.00009 0.00004 -0.00007 -0.00004 0.00018 183 2S -0.00031 -0.00032 0.00010 -0.00027 0.00023 184 21 H 1S -0.00001 -0.00001 -0.00002 -0.00006 0.00005 185 2S 0.00010 0.00002 -0.00025 -0.00007 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0.00018 -0.00332 188 23 H 1S 0.00003 0.00000 0.00003 0.00000 0.00000 189 2S 0.00017 -0.00003 0.00015 0.00000 0.00006 161 162 163 164 165 161 2PX 0.35439 162 2PY 0.00000 0.41151 163 2PZ 0.00000 0.00000 0.38400 164 3S 0.00000 0.00000 0.00000 0.30061 165 3PX 0.11189 0.00000 0.00000 0.00000 0.12488 166 3PY 0.00000 0.07408 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.09697 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 -0.00711 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00243 0.00000 170 4ZZ 0.00000 0.00000 0.00000 -0.00427 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00035 0.00000 -0.00037 -0.00410 -0.00228 175 2S -0.00577 0.00001 -0.00550 -0.01509 -0.01064 176 17 H 1S 0.00000 0.00000 0.00000 0.00011 0.00012 177 2S 0.00023 0.00019 0.00011 0.00169 0.00167 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00006 0.00000 0.00020 0.00003 180 19 H 1S 0.00000 0.00000 0.00000 0.00004 0.00005 181 2S 0.00011 0.00015 0.00006 0.00041 0.00088 182 20 H 1S -0.00026 0.00000 -0.00029 -0.00231 -0.00206 183 2S -0.00585 -0.00011 -0.00246 -0.01153 -0.01242 184 21 H 1S 0.00105 0.09692 0.00070 0.04240 0.00025 185 2S 0.00024 0.06456 0.00049 0.02340 -0.00063 186 22 H 1S 0.00001 -0.00001 -0.00045 -0.00122 -0.00012 187 2S -0.00013 -0.00012 -0.00666 -0.00380 -0.00091 188 23 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 189 2S 0.00001 0.00010 0.00023 0.00004 0.00006 166 167 168 169 170 166 3PY 0.05321 167 3PZ 0.00000 0.09658 168 4XX 0.00000 0.00000 0.00149 169 4YY 0.00000 0.00000 -0.00017 0.00186 170 4ZZ 0.00000 0.00000 0.00002 -0.00024 0.00145 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00011 -0.00102 0.00002 -0.00001 0.00006 175 2S -0.00027 -0.00394 0.00015 -0.00035 0.00070 176 17 H 1S 0.00006 0.00007 0.00000 0.00000 0.00000 177 2S 0.00108 0.00063 0.00000 -0.00002 0.00000 178 18 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 179 2S -0.00016 0.00001 0.00000 0.00000 0.00000 180 19 H 1S -0.00005 0.00002 0.00000 0.00000 0.00000 181 2S -0.00025 -0.00009 0.00000 -0.00001 0.00001 182 20 H 1S 0.00009 0.00032 0.00003 0.00000 0.00001 183 2S -0.00013 0.00542 0.00057 -0.00014 -0.00023 184 21 H 1S 0.04296 0.00017 -0.00103 0.00754 -0.00119 185 2S 0.04178 -0.00010 -0.00176 0.00684 -0.00308 186 22 H 1S 0.00015 -0.00578 0.00000 0.00000 0.00014 187 2S 0.00030 -0.01806 -0.00007 -0.00012 0.00070 188 23 H 1S -0.00011 0.00024 0.00000 0.00000 0.00000 189 2S -0.00014 0.00192 0.00001 -0.00002 0.00000 171 172 173 174 175 171 4XY 0.00042 172 4XZ 0.00000 0.00069 173 4YZ 0.00000 0.00000 0.00065 174 16 H 1S 0.00000 0.00005 0.00000 0.21693 175 2S -0.00002 0.00009 -0.00002 0.11783 0.17164 176 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00093 177 2S 0.00000 0.00000 0.00000 -0.00093 -0.00553 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00002 182 20 H 1S 0.00000 0.00008 0.00000 0.00000 0.00000 183 2S -0.00001 0.00030 -0.00002 0.00000 -0.00019 184 21 H 1S 0.00009 0.00001 0.00008 -0.00001 -0.00104 185 2S 0.00002 0.00000 0.00001 -0.00105 -0.00589 186 22 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 187 2S 0.00000 0.00008 -0.00003 0.00000 -0.00005 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 176 177 178 179 180 176 17 H 1S 0.21693 177 2S 0.11783 0.17164 178 18 H 1S -0.00001 -0.00104 0.21714 179 2S -0.00105 -0.00589 0.11577 0.16496 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00027 0.21593 181 2S 0.00000 -0.00019 -0.00039 -0.00001 0.11187 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 183 2S 0.00000 0.00002 0.00000 -0.00015 -0.00165 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 -0.00011 0.00038 188 23 H 1S 0.00000 0.00000 0.00000 -0.00015 -0.00052 189 2S 0.00000 -0.00005 -0.00017 -0.00034 -0.00817 181 182 183 184 185 181 2S 0.16629 182 20 H 1S -0.00165 0.21593 183 2S -0.00908 0.11187 0.16629 184 21 H 1S 0.00000 -0.00001 -0.00039 0.21714 185 2S -0.00015 -0.00027 -0.00001 0.11577 0.16496 186 22 H 1S 0.00041 -0.00052 -0.00841 0.00000 -0.00015 187 2S 0.00361 -0.00817 -0.02546 -0.00017 -0.00034 188 23 H 1S -0.00841 0.00000 0.00041 0.00000 0.00000 189 2S -0.02546 0.00038 0.00361 0.00000 -0.00011 186 187 188 189 186 22 H 1S 0.21529 187 2S 0.11394 0.15893 188 23 H 1S -0.00005 -0.00202 0.21529 189 2S -0.00202 -0.00835 0.11394 0.15893 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.70992 3 2PX 0.73003 4 2PY 0.53059 5 2PZ 0.72491 6 3S 0.45533 7 3PX 0.24767 8 3PY 0.09849 9 3PZ 0.23699 10 4XX 0.01406 11 4YY 0.00335 12 4ZZ 0.01373 13 4XY 0.01768 14 4XZ 0.00681 15 4YZ 0.01937 16 2 C 1S 1.99219 17 2S 0.70394 18 2PX 0.59316 19 2PY 0.75709 20 2PZ 0.65430 21 3S 0.49498 22 3PX 0.25385 23 3PY 0.17399 24 3PZ 0.26764 25 4XX -0.00742 26 4YY 0.00527 27 4ZZ -0.00003 28 4XY 0.01112 29 4XZ 0.01091 30 4YZ 0.01425 31 3 C 1S 1.99219 32 2S 0.70394 33 2PX 0.59316 34 2PY 0.75709 35 2PZ 0.65430 36 3S 0.49498 37 3PX 0.25385 38 3PY 0.17399 39 3PZ 0.26764 40 4XX -0.00742 41 4YY 0.00527 42 4ZZ -0.00003 43 4XY 0.01112 44 4XZ 0.01091 45 4YZ 0.01425 46 4 H 1S 0.54161 47 2S 0.31784 48 5 H 1S 0.52970 49 2S 0.30213 50 6 H 1S 0.52970 51 2S 0.30213 52 7 H 1S 0.54013 53 2S 0.30933 54 8 O 1S 1.99234 55 2S 0.89932 56 2PX 0.93697 57 2PY 0.96357 58 2PZ 1.01235 59 3S 1.00625 60 3PX 0.52123 61 3PY 0.55960 62 3PZ 0.56878 63 4XX 0.00128 64 4YY -0.00122 65 4ZZ -0.00484 66 4XY 0.00765 67 4XZ 0.00371 68 4YZ 0.00696 69 9 O 1S 1.99234 70 2S 0.89932 71 2PX 0.93697 72 2PY 0.96357 73 2PZ 1.01235 74 3S 1.00625 75 3PX 0.52123 76 3PY 0.55960 77 3PZ 0.56878 78 4XX 0.00128 79 4YY -0.00122 80 4ZZ -0.00484 81 4XY 0.00765 82 4XZ 0.00371 83 4YZ 0.00696 84 10 C 1S 1.99191 85 2S 0.70501 86 2PX 0.64894 87 2PY 0.74795 88 2PZ 0.68316 89 3S 0.50002 90 3PX 0.32198 91 3PY 0.20203 92 3PZ 0.30108 93 4XX -0.01176 94 4YY 0.00155 95 4ZZ -0.00527 96 4XY 0.00869 97 4XZ 0.00540 98 4YZ 0.00997 99 11 C 1S 1.99191 100 2S 0.70501 101 2PX 0.64894 102 2PY 0.74795 103 2PZ 0.68316 104 3S 0.50002 105 3PX 0.32198 106 3PY 0.20203 107 3PZ 0.30108 108 4XX -0.01176 109 4YY 0.00155 110 4ZZ -0.00527 111 4XY 0.00869 112 4XZ 0.00540 113 4YZ 0.00997 114 12 C 1S 1.99262 115 2S 0.70383 116 2PX 0.61235 117 2PY 0.72535 118 2PZ 0.68245 119 3S 0.59619 120 3PX 0.32769 121 3PY 0.24311 122 3PZ 0.25794 123 4XX -0.01515 124 4YY 0.01157 125 4ZZ -0.00535 126 4XY 0.00395 127 4XZ 0.00662 128 4YZ 0.00631 129 13 C 1S 1.99220 130 2S 0.68132 131 2PX 0.72499 132 2PY 0.68460 133 2PZ 0.69614 134 3S 0.58935 135 3PX 0.33284 136 3PY 0.27010 137 3PZ 0.28727 138 4XX 0.00505 139 4YY -0.00217 140 4ZZ -0.00062 141 4XY 0.00716 142 4XZ 0.00969 143 4YZ 0.00762 144 14 C 1S 1.99220 145 2S 0.68132 146 2PX 0.72499 147 2PY 0.68460 148 2PZ 0.69614 149 3S 0.58935 150 3PX 0.33284 151 3PY 0.27010 152 3PZ 0.28727 153 4XX 0.00505 154 4YY -0.00217 155 4ZZ -0.00062 156 4XY 0.00716 157 4XZ 0.00969 158 4YZ 0.00762 159 15 C 1S 1.99262 160 2S 0.70383 161 2PX 0.61235 162 2PY 0.72535 163 2PZ 0.68245 164 3S 0.59619 165 3PX 0.32769 166 3PY 0.24311 167 3PZ 0.25794 168 4XX -0.01515 169 4YY 0.01157 170 4ZZ -0.00535 171 4XY 0.00395 172 4XZ 0.00662 173 4YZ 0.00631 174 16 H 1S 0.53307 175 2S 0.35110 176 17 H 1S 0.53307 177 2S 0.35110 178 18 H 1S 0.53359 179 2S 0.34361 180 19 H 1S 0.53199 181 2S 0.32147 182 20 H 1S 0.53199 183 2S 0.32147 184 21 H 1S 0.53359 185 2S 0.34361 186 22 H 1S 0.52953 187 2S 0.32409 188 23 H 1S 0.52953 189 2S 0.32409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669071 -0.058175 -0.058175 0.360618 0.005649 0.005649 2 C -0.058175 4.923711 0.490227 0.004888 0.381033 -0.042177 3 C -0.058175 0.490227 4.923711 0.004888 -0.042177 0.381033 4 H 0.360618 0.004888 0.004888 0.665553 -0.000394 -0.000394 5 H 0.005649 0.381033 -0.042177 -0.000394 0.540693 -0.000192 6 H 0.005649 -0.042177 0.381033 -0.000394 -0.000192 0.540693 7 H 0.366229 0.003982 0.003982 -0.072751 0.000081 0.000081 8 O 0.255654 -0.039178 0.230650 -0.050949 0.002500 -0.036732 9 O 0.255654 0.230650 -0.039178 -0.050949 -0.036732 0.002500 10 C -0.000126 -0.022835 -0.016894 -0.000062 0.002106 -0.004215 11 C -0.000126 -0.016895 -0.022835 -0.000062 -0.004215 0.002106 12 C 0.000260 0.109652 -0.006324 0.000715 -0.018626 0.001041 13 C -0.000449 -0.004120 -0.014419 0.000522 0.000461 0.000286 14 C -0.000449 -0.014419 -0.004120 0.000522 0.000286 0.000461 15 C 0.000260 -0.006324 0.109652 0.000715 0.001041 -0.018626 16 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 17 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 18 H -0.000038 -0.008903 0.001100 0.000009 -0.000380 -0.000034 19 H -0.000291 -0.010505 0.000553 -0.001803 0.000522 -0.000050 20 H -0.000291 0.000553 -0.010505 -0.001803 -0.000050 0.000522 21 H -0.000038 0.001100 -0.008903 0.000009 -0.000034 -0.000380 22 H -0.000014 0.000341 0.002064 0.000088 0.000003 -0.000059 23 H -0.000014 0.002064 0.000341 0.000088 -0.000059 0.000003 7 8 9 10 11 12 1 C 0.366229 0.255654 0.255654 -0.000126 -0.000126 0.000260 2 C 0.003982 -0.039178 0.230650 -0.022835 -0.016895 0.109652 3 C 0.003982 0.230650 -0.039178 -0.016894 -0.022835 -0.006324 4 H -0.072751 -0.050949 -0.050949 -0.000062 -0.000062 0.000715 5 H 0.000081 0.002500 -0.036732 0.002106 -0.004215 -0.018626 6 H 0.000081 -0.036732 0.002500 -0.004215 0.002106 0.001041 7 H 0.618281 -0.035467 -0.035467 0.000006 0.000006 -0.000074 8 O -0.035467 8.190566 -0.042486 0.000580 0.000474 -0.000388 9 O -0.035467 -0.042486 8.190566 0.000474 0.000580 -0.010795 10 C 0.000006 0.000580 0.000474 4.906236 0.509922 -0.043945 11 C 0.000006 0.000474 0.000580 0.509922 4.906236 0.553424 12 C -0.000074 -0.000388 -0.010795 -0.043945 0.553424 4.999268 13 C 0.000065 0.000320 -0.004495 -0.031231 -0.023518 0.374477 14 C 0.000065 -0.004495 0.000320 -0.023518 -0.031231 -0.033023 15 C -0.000074 -0.010795 -0.000388 0.553424 -0.043945 -0.022711 16 H 0.000000 -0.000014 0.000001 0.367131 -0.051751 0.006077 17 H 0.000000 0.000001 -0.000014 -0.051751 0.367131 -0.052127 18 H 0.000000 -0.000011 0.000523 0.007379 -0.042416 0.361914 19 H 0.000259 0.000124 0.013076 0.001074 0.003493 -0.033816 20 H 0.000259 0.013076 0.000124 0.003493 0.001074 0.001389 21 H 0.000000 0.000523 -0.000011 -0.042416 0.007379 0.000137 22 H -0.000002 0.000029 -0.000028 -0.005863 0.001688 0.002384 23 H -0.000002 -0.000028 0.000029 0.001688 -0.005863 -0.039434 13 14 15 16 17 18 1 C -0.000449 -0.000449 0.000260 0.000000 0.000000 -0.000038 2 C -0.004120 -0.014419 -0.006324 -0.000074 0.000631 -0.008903 3 C -0.014419 -0.004120 0.109652 0.000631 -0.000074 0.001100 4 H 0.000522 0.000522 0.000715 0.000000 0.000000 0.000009 5 H 0.000461 0.000286 0.001041 0.000020 0.000298 -0.000380 6 H 0.000286 0.000461 -0.018626 0.000298 0.000020 -0.000034 7 H 0.000065 0.000065 -0.000074 0.000000 0.000000 0.000000 8 O 0.000320 -0.004495 -0.010795 -0.000014 0.000001 -0.000011 9 O -0.004495 0.000320 -0.000388 0.000001 -0.000014 0.000523 10 C -0.031231 -0.023518 0.553424 0.367131 -0.051751 0.007379 11 C -0.023518 -0.031231 -0.043945 -0.051751 0.367131 -0.042416 12 C 0.374477 -0.033023 -0.022711 0.006077 -0.052127 0.361914 13 C 5.060585 0.333676 -0.033023 -0.000156 0.005698 -0.051199 14 C 0.333676 5.060585 0.374477 0.005698 -0.000156 0.005215 15 C -0.033023 0.374477 4.999267 -0.052127 0.006077 0.000137 16 H -0.000156 0.005698 -0.052127 0.624219 -0.007408 -0.000145 17 H 0.005698 -0.000156 0.006077 -0.007408 0.624219 -0.007995 18 H -0.051199 0.005215 0.000137 -0.000145 -0.007995 0.613632 19 H 0.352747 -0.027675 0.001389 0.000017 -0.000199 -0.000666 20 H -0.027675 0.352747 -0.033816 -0.000199 0.000017 -0.000156 21 H 0.005215 -0.051199 0.361913 -0.007995 -0.000145 -0.000004 22 H -0.034061 0.375819 -0.039434 -0.000050 -0.000001 -0.000112 23 H 0.375819 -0.034061 0.002384 -0.000001 -0.000050 -0.000656 19 20 21 22 23 1 C -0.000291 -0.000291 -0.000038 -0.000014 -0.000014 2 C -0.010505 0.000553 0.001100 0.000341 0.002064 3 C 0.000553 -0.010505 -0.008903 0.002064 0.000341 4 H -0.001803 -0.001803 0.000009 0.000088 0.000088 5 H 0.000522 -0.000050 -0.000034 0.000003 -0.000059 6 H -0.000050 0.000522 -0.000380 -0.000059 0.000003 7 H 0.000259 0.000259 0.000000 -0.000002 -0.000002 8 O 0.000124 0.013076 0.000523 0.000029 -0.000028 9 O 0.013076 0.000124 -0.000011 -0.000028 0.000029 10 C 0.001074 0.003493 -0.042416 -0.005863 0.001688 11 C 0.003493 0.001074 0.007379 0.001688 -0.005863 12 C -0.033816 0.001389 0.000137 0.002384 -0.039434 13 C 0.352747 -0.027675 0.005215 -0.034061 0.375819 14 C -0.027675 0.352747 -0.051199 0.375819 -0.034061 15 C 0.001389 -0.033816 0.361913 -0.039434 0.002384 16 H 0.000017 -0.000199 -0.007995 -0.000050 -0.000001 17 H -0.000199 0.000017 -0.000145 -0.000001 -0.000050 18 H -0.000666 -0.000156 -0.000004 -0.000112 -0.000656 19 H 0.605948 -0.012412 -0.000156 0.004405 -0.042569 20 H -0.012412 0.605948 -0.000666 -0.042569 0.004405 21 H -0.000156 -0.000666 0.613632 -0.000656 -0.000112 22 H 0.004405 -0.042569 -0.000656 0.602092 -0.012446 23 H -0.042569 0.004405 -0.000112 -0.012446 0.602092 Mulliken charges: 1 1 C 0.199142 2 C 0.074774 3 C 0.074774 4 H 0.140551 5 H 0.168166 6 H 0.168166 7 H 0.150540 8 O -0.473954 9 O -0.473954 10 C -0.110655 11 C -0.110655 12 C -0.149471 13 C -0.285525 14 C -0.285525 15 C -0.149471 16 H 0.115827 17 H 0.115827 18 H 0.122806 19 H 0.146537 20 H 0.146537 21 H 0.122806 22 H 0.146380 23 H 0.146380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490233 2 C 0.242940 3 C 0.242940 8 O -0.473954 9 O -0.473954 10 C 0.005171 11 C 0.005171 12 C -0.026665 13 C 0.007392 14 C 0.007392 15 C -0.026665 APT charges: 1 1 C 0.788412 2 C 0.345738 3 C 0.345738 4 H -0.070691 5 H 0.008172 6 H 0.008173 7 H -0.078326 8 O -0.678505 9 O -0.678505 10 C -0.099192 11 C -0.099192 12 C 0.123517 13 C 0.068947 14 C 0.068947 15 C 0.123517 16 H 0.001912 17 H 0.001912 18 H -0.027089 19 H -0.021302 20 H -0.021302 21 H -0.027089 22 H -0.041897 23 H -0.041897 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.639394 2 C 0.353910 3 C 0.353910 8 O -0.678505 9 O -0.678505 10 C -0.097279 11 C -0.097280 12 C 0.096428 13 C 0.005749 14 C 0.005749 15 C 0.096428 Electronic spatial extent (au): = 1462.8819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= 0.0000 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0626 YY= -66.2574 ZZ= -61.0977 XY= 0.0000 XZ= 2.5925 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5900 YY= -1.7848 ZZ= 3.3749 XY= 0.0000 XZ= 2.5925 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3329 YYY= 0.0001 ZZZ= -4.5902 XYY= -4.5856 XXY= 0.0000 XXZ= 2.3252 XZZ= 4.2921 YZZ= 0.0000 YYZ= -4.6299 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3475 YYYY= -454.0211 ZZZZ= -400.8192 XXXY= -0.0002 XXXZ= 25.2440 YYYX= -0.0001 YYYZ= -0.0004 ZZZX= -1.4224 ZZZY= -0.0001 XXYY= -270.3076 XXZZ= -230.4598 YYZZ= -137.0181 XXYZ= -0.0004 YYXZ= 2.4749 ZZXY= 0.0001 N-N= 6.505320748261D+02 E-N=-2.466032620264D+03 KE= 4.958567077314D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026295 3 O -10.292295 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890011 7 O -10.186415 15.884503 8 O -10.180373 15.882765 9 O -10.180196 15.889178 10 O -10.169364 15.876087 11 O -10.168862 15.885790 12 O -1.107167 2.296507 13 O -1.013193 2.785727 14 O -0.829085 1.400528 15 O -0.765907 1.721678 16 O -0.733697 1.473754 17 O -0.728679 1.513931 18 O -0.643757 1.895236 19 O -0.614528 1.756496 20 O -0.603990 1.457235 21 O -0.584677 1.408521 22 O -0.532374 1.336071 23 O -0.511539 1.178826 24 O -0.494178 0.996042 25 O -0.470197 1.352488 26 O -0.446710 1.573926 27 O -0.443555 1.142911 28 O -0.441041 1.573863 29 O -0.405580 1.357448 30 O -0.397904 1.212966 31 O -0.389635 1.719090 32 O -0.384148 1.292331 33 O -0.373289 1.575259 34 O -0.355256 2.366377 35 O -0.348820 1.413681 36 O -0.328582 1.797043 37 O -0.319427 1.470109 38 O -0.317080 1.391307 39 O -0.286260 1.368458 40 O -0.198006 1.279525 41 O -0.185597 1.798748 42 V -0.006986 1.479521 43 V 0.010188 1.673711 44 V 0.083783 0.940066 45 V 0.112324 0.984489 46 V 0.119133 1.770303 47 V 0.122464 1.842747 48 V 0.123157 0.999982 49 V 0.135170 1.073462 50 V 0.144242 1.535467 51 V 0.145255 1.041194 52 V 0.163943 1.653338 53 V 0.171441 1.388378 54 V 0.177644 1.367820 55 V 0.192703 1.270994 56 V 0.197770 2.353406 57 V 0.203000 1.219641 58 V 0.228884 1.314356 59 V 0.236115 1.143568 60 V 0.242720 1.412635 61 V 0.249113 1.439826 62 V 0.304388 1.683484 63 V 0.313625 1.479583 64 V 0.326617 1.752354 65 V 0.370131 2.525593 66 V 0.432156 1.929566 67 V 0.473980 1.814291 68 V 0.477970 1.842649 69 V 0.491403 1.616026 70 V 0.508304 2.036349 71 V 0.523165 2.095556 72 V 0.546530 2.522556 73 V 0.547872 1.755727 74 V 0.548666 2.108132 75 V 0.568906 2.371560 76 V 0.579343 2.171883 77 V 0.607431 2.323811 78 V 0.613353 1.950964 79 V 0.618227 1.942484 80 V 0.636308 2.358938 81 V 0.663089 2.521658 82 V 0.678632 2.532018 83 V 0.712834 2.399483 84 V 0.722925 2.418522 85 V 0.740944 2.512572 86 V 0.751902 2.579590 87 V 0.775361 2.174653 88 V 0.795744 2.393634 89 V 0.798767 2.614800 90 V 0.810710 2.533002 91 V 0.828471 2.500804 92 V 0.842100 2.285843 93 V 0.854432 2.766066 94 V 0.864509 2.706380 95 V 0.880603 2.597050 96 V 0.884446 2.489185 97 V 0.885197 2.711069 98 V 0.887091 2.868284 99 V 0.898059 2.577242 100 V 0.913854 2.700571 101 V 0.937164 2.656117 102 V 0.940303 2.589414 103 V 0.951231 2.714860 104 V 1.007935 2.256288 105 V 1.014396 2.336379 106 V 1.022946 2.836179 107 V 1.027243 2.464844 108 V 1.092079 3.076150 109 V 1.099199 2.654380 110 V 1.114141 2.823468 111 V 1.149190 2.615966 112 V 1.151869 2.999838 113 V 1.189459 2.470838 114 V 1.204057 2.548185 115 V 1.251287 2.394799 116 V 1.264383 2.522627 117 V 1.367255 2.620161 118 V 1.370462 2.851690 119 V 1.398322 2.557515 120 V 1.427029 2.655152 121 V 1.432158 2.569738 122 V 1.438589 2.643850 123 V 1.475730 2.604522 124 V 1.492045 2.727364 125 V 1.526433 2.731813 126 V 1.585308 2.729136 127 V 1.639993 2.848138 128 V 1.661091 2.867842 129 V 1.720443 2.847268 130 V 1.723416 2.956516 131 V 1.758439 2.890013 132 V 1.770886 3.084055 133 V 1.794190 3.089673 134 V 1.859999 3.080320 135 V 1.877782 3.223031 136 V 1.885341 3.369074 137 V 1.908421 3.243962 138 V 1.935610 3.247703 139 V 1.958242 3.419402 140 V 1.976520 3.549614 141 V 1.978375 3.699056 142 V 1.981002 3.551987 143 V 2.000532 3.502380 144 V 2.019361 3.666524 145 V 2.041611 3.521274 146 V 2.088900 3.490903 147 V 2.120230 3.689765 148 V 2.140822 3.517947 149 V 2.160179 3.640524 150 V 2.230131 3.506010 151 V 2.254873 3.549660 152 V 2.262019 3.557626 153 V 2.279916 3.600181 154 V 2.291930 3.680413 155 V 2.309602 3.817282 156 V 2.318552 3.601925 157 V 2.371157 3.779128 158 V 2.401506 3.844964 159 V 2.434347 3.875043 160 V 2.448083 3.771374 161 V 2.451442 3.854212 162 V 2.484073 3.927498 163 V 2.522238 3.909227 164 V 2.545375 4.007345 165 V 2.598893 4.362531 166 V 2.627408 4.427880 167 V 2.645175 4.262189 168 V 2.675684 4.223220 169 V 2.692956 4.304449 170 V 2.694419 4.369068 171 V 2.736157 4.291618 172 V 2.765906 4.303007 173 V 2.803893 4.577668 174 V 2.866861 4.485884 175 V 2.879954 4.651919 176 V 2.944564 4.768120 177 V 3.105759 4.916567 178 V 3.131186 4.838698 179 V 4.006209 10.862414 180 V 4.105755 10.794553 181 V 4.127666 10.147715 182 V 4.252027 10.394615 183 V 4.268092 10.250264 184 V 4.362062 10.479326 185 V 4.370181 10.258821 186 V 4.448580 10.340599 187 V 4.489347 10.367748 188 V 4.649647 10.705353 189 V 4.874495 11.552514 Total kinetic energy from orbitals= 4.958567077314D+02 Exact polarizability: 121.186 0.000 96.577 6.402 0.000 86.091 Approx polarizability: 204.009 0.000 180.118 8.214 0.001 127.241 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 --- -528.8038 -6.5951 0.0007 0.0007 0.0007 1.2087 Low frequencies --- 12.4981 98.5310 123.3502 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5986018 5.1133754 9.0046687 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 -- -528.8037 98.5262 123.3467 Red. masses -- 6.9481 4.2689 2.4727 Frc consts -- 1.1447 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1100 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.00 0.18 0.00 -0.18 0.00 0.15 2 6 0.28 -0.10 -0.20 -0.05 -0.06 -0.06 0.00 0.00 -0.02 3 6 0.28 0.10 -0.20 0.05 -0.06 0.06 0.00 0.00 -0.02 4 1 0.04 0.00 0.01 0.00 0.30 0.00 -0.67 0.00 0.06 5 1 -0.23 0.15 0.19 -0.07 -0.18 -0.15 -0.04 0.00 -0.01 6 1 -0.23 -0.15 0.19 0.07 -0.18 0.15 -0.04 0.00 -0.01 7 1 0.04 0.00 0.01 0.00 0.18 0.00 -0.11 0.00 0.63 8 8 0.03 -0.02 0.03 0.03 0.08 0.15 0.09 0.01 -0.13 9 8 0.03 0.02 0.03 -0.03 0.08 -0.15 0.09 -0.01 -0.13 10 6 -0.01 -0.06 0.03 -0.08 0.09 -0.02 0.02 0.00 0.02 11 6 -0.01 0.06 0.03 0.08 0.09 0.02 0.02 0.00 0.02 12 6 -0.33 0.08 0.14 0.19 -0.06 0.01 0.01 0.00 0.03 13 6 0.00 0.00 -0.02 0.07 -0.15 0.02 -0.03 0.00 0.04 14 6 0.00 0.00 -0.02 -0.07 -0.15 -0.02 -0.03 0.00 0.04 15 6 -0.33 -0.08 0.14 -0.19 -0.06 -0.01 0.01 0.00 0.03 16 1 0.16 0.01 -0.14 -0.14 0.17 -0.03 0.03 0.00 0.01 17 1 0.16 -0.01 -0.14 0.14 0.17 0.03 0.03 0.00 0.01 18 1 -0.16 0.06 0.05 0.31 -0.06 0.07 0.02 0.00 0.03 19 1 0.03 0.01 -0.14 0.09 -0.24 0.08 -0.04 0.01 0.08 20 1 0.03 -0.01 -0.14 -0.09 -0.24 -0.08 -0.04 -0.01 0.08 21 1 -0.16 -0.06 0.05 -0.31 -0.06 -0.07 0.02 0.00 0.03 22 1 0.11 0.02 0.10 -0.07 -0.10 0.02 -0.06 0.01 0.02 23 1 0.11 -0.02 0.10 0.07 -0.10 -0.02 -0.06 -0.01 0.02 4 5 6 A A A Frequencies -- 135.1510 173.0399 200.0737 Red. masses -- 4.5157 4.0353 1.8496 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4414 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 2 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 3 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 4 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 5 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 6 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 7 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 8 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 9 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 10 6 0.08 0.02 -0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 11 6 -0.08 0.02 0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 12 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 0.02 0.01 13 6 0.03 -0.01 0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 14 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 15 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 16 1 0.16 0.05 -0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 17 1 -0.16 0.05 0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 18 1 -0.28 0.08 0.22 0.04 0.00 -0.07 0.03 0.01 0.02 19 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 20 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 21 1 0.28 0.08 -0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 22 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 23 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 7 8 9 A A A Frequencies -- 244.2556 278.3721 369.6587 Red. masses -- 6.9573 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2550 0.6313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.13 0.00 0.05 0.00 0.00 -0.01 2 6 -0.12 -0.25 0.00 0.05 0.01 0.12 0.12 0.00 -0.16 3 6 0.12 -0.25 0.00 0.05 -0.01 0.12 0.12 0.00 -0.16 4 1 0.00 -0.08 0.00 0.04 0.00 0.04 0.05 0.00 0.00 5 1 -0.22 -0.31 -0.01 0.08 -0.03 0.07 0.18 0.01 -0.17 6 1 0.22 -0.31 0.01 0.08 0.03 0.07 0.18 -0.01 -0.17 7 1 0.00 0.35 0.00 0.14 0.00 0.13 -0.01 0.00 -0.07 8 8 0.31 -0.06 -0.10 0.17 0.01 -0.01 -0.03 -0.01 0.03 9 8 -0.31 -0.06 0.10 0.17 -0.01 -0.01 -0.03 0.01 0.03 10 6 0.02 0.12 -0.03 -0.25 0.00 0.08 -0.04 0.00 0.12 11 6 -0.02 0.12 0.03 -0.25 0.00 0.08 -0.04 0.00 0.12 12 6 -0.06 0.10 0.08 -0.05 -0.01 -0.10 0.12 -0.01 -0.04 13 6 -0.04 0.08 0.05 0.00 0.00 -0.11 -0.13 0.00 0.04 14 6 0.04 0.08 -0.05 0.00 0.00 -0.11 -0.13 0.00 0.04 15 6 0.06 0.10 -0.08 -0.05 0.01 -0.10 0.12 0.01 -0.04 16 1 0.02 0.14 -0.05 -0.46 0.00 0.23 -0.15 0.02 0.18 17 1 -0.02 0.14 0.05 -0.46 0.00 0.23 -0.15 -0.02 0.18 18 1 0.00 0.09 0.06 -0.08 -0.01 -0.12 0.20 -0.03 -0.08 19 1 -0.05 0.10 0.06 0.01 0.00 -0.14 -0.19 -0.01 0.28 20 1 0.05 0.10 -0.06 0.01 0.00 -0.14 -0.19 0.01 0.28 21 1 0.00 0.09 -0.06 -0.08 0.01 -0.12 0.20 0.03 -0.08 22 1 0.05 0.00 -0.07 0.02 0.01 -0.09 -0.32 0.00 -0.15 23 1 -0.05 0.00 0.07 0.02 -0.01 -0.09 -0.32 0.00 -0.15 10 11 12 A A A Frequencies -- 507.8233 539.4737 592.9140 Red. masses -- 4.7173 4.0283 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5672 0.8382 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 3 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 4 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 5 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 0.24 -0.04 -0.23 6 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 -0.24 -0.04 0.23 7 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 8 8 0.06 0.03 -0.06 0.01 -0.01 -0.01 0.05 0.03 -0.06 9 8 -0.06 0.03 0.06 -0.01 -0.01 0.01 -0.05 0.03 0.06 10 6 -0.14 0.04 0.20 0.21 0.14 0.00 0.04 -0.06 -0.16 11 6 0.14 0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.06 0.16 12 6 -0.11 0.05 0.02 -0.02 0.03 -0.14 0.10 -0.03 0.01 13 6 -0.02 -0.11 -0.05 -0.03 -0.15 -0.16 0.01 0.06 0.04 14 6 0.02 -0.11 0.05 0.03 -0.15 0.16 -0.01 0.06 -0.04 15 6 0.11 0.05 -0.02 0.02 0.03 0.14 -0.10 -0.03 -0.01 16 1 -0.31 -0.03 0.37 0.45 0.05 -0.11 0.18 0.04 -0.33 17 1 0.31 -0.03 -0.37 -0.45 0.05 0.11 -0.18 0.04 0.33 18 1 0.03 0.03 0.06 0.01 0.05 0.10 -0.05 -0.02 -0.02 19 1 0.02 -0.10 -0.17 -0.08 -0.09 -0.12 -0.05 0.08 0.25 20 1 -0.02 -0.10 0.17 0.08 -0.09 0.12 0.05 0.08 -0.25 21 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 0.05 -0.02 0.02 22 1 -0.10 -0.10 -0.06 0.09 -0.09 0.25 0.17 0.03 0.11 23 1 0.10 -0.10 0.06 -0.09 -0.09 -0.25 -0.17 0.03 -0.11 13 14 15 A A A Frequencies -- 595.6406 707.3975 745.7504 Red. masses -- 5.4319 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5990 1.8721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.02 0.00 0.01 0.13 0.00 0.13 2 6 -0.05 -0.02 0.07 -0.01 0.02 -0.03 -0.09 -0.02 -0.09 3 6 -0.05 0.02 0.07 -0.01 -0.02 -0.03 -0.09 0.02 -0.09 4 1 -0.02 0.00 -0.01 0.03 0.00 0.02 0.26 0.00 0.18 5 1 -0.20 0.00 0.14 0.26 -0.06 -0.19 0.14 0.22 0.04 6 1 -0.20 0.00 0.14 0.26 0.06 -0.19 0.14 -0.22 0.04 7 1 -0.01 0.00 -0.01 0.02 0.00 0.01 0.15 0.00 0.10 8 8 -0.01 0.00 -0.01 0.01 0.04 0.00 0.00 0.36 0.00 9 8 -0.01 0.00 -0.01 0.01 -0.04 0.00 0.00 -0.36 0.00 10 6 0.14 -0.03 0.17 0.04 0.02 -0.04 -0.03 -0.01 0.04 11 6 0.14 0.03 0.17 0.04 -0.02 -0.04 -0.03 0.01 0.04 12 6 0.02 0.31 -0.02 -0.01 0.05 0.01 -0.01 0.01 0.01 13 6 -0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 14 6 -0.05 -0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 15 6 0.02 -0.31 -0.02 -0.01 -0.05 0.01 -0.01 -0.01 0.01 16 1 0.03 0.21 0.08 -0.31 -0.03 0.24 0.27 0.07 -0.22 17 1 0.03 -0.21 0.08 -0.31 0.03 0.24 0.27 -0.07 -0.22 18 1 0.04 0.30 -0.09 -0.39 0.11 0.24 0.20 -0.02 -0.13 19 1 -0.09 -0.04 0.04 0.00 -0.02 0.02 0.03 -0.04 -0.07 20 1 -0.09 0.04 0.04 0.00 0.02 0.02 0.03 0.04 -0.07 21 1 0.04 -0.30 -0.09 -0.39 -0.11 0.24 0.20 0.02 -0.13 22 1 -0.14 0.11 -0.20 0.01 -0.01 0.02 0.05 -0.04 0.05 23 1 -0.14 -0.11 -0.20 0.01 0.01 0.02 0.05 0.04 0.05 16 17 18 A A A Frequencies -- 782.8989 811.9919 834.9235 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7275 0.0034 19.2702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 2 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 3 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 4 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 5 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 6 1 0.37 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 7 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 8 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 9 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 10 6 -0.03 0.00 0.03 0.10 0.04 -0.02 0.06 0.01 0.00 11 6 -0.03 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 12 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 13 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 14 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 15 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 16 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 17 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 18 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 19 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.05 20 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.01 0.05 21 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 22 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 23 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 19 20 21 A A A Frequencies -- 840.1730 855.6472 875.8203 Red. masses -- 2.2465 1.4309 3.2614 Frc consts -- 0.9343 0.6172 1.4740 IR Inten -- 0.0201 0.2012 20.3568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 2 6 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 3 6 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 5 1 0.04 -0.04 -0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 6 1 0.04 0.04 -0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 7 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 10 6 -0.05 -0.01 -0.05 -0.02 0.01 0.04 0.04 0.02 -0.03 11 6 -0.05 0.01 -0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 12 6 -0.03 0.08 -0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 13 6 0.11 0.14 0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 14 6 0.11 -0.14 0.10 0.05 0.06 -0.08 0.02 0.01 0.01 15 6 -0.03 -0.08 -0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 16 1 -0.03 0.02 -0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 17 1 -0.03 -0.02 -0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 18 1 -0.01 0.07 -0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 19 1 -0.08 0.41 0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 20 1 -0.08 -0.41 0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 21 1 -0.01 -0.07 -0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 22 1 -0.21 0.15 -0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 23 1 -0.21 -0.15 -0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.8017 948.6680 961.8716 Red. masses -- 2.2214 3.1667 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6131 48.4335 1.5844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.32 0.00 0.01 0.00 0.01 2 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 0.03 -0.03 3 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 -0.03 -0.03 4 1 0.00 0.05 0.00 0.00 0.19 0.00 0.02 0.00 0.01 5 1 -0.01 0.10 0.11 0.39 0.20 0.06 -0.12 0.20 0.15 6 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 -0.12 -0.20 0.15 7 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 8 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 0.01 -0.02 0.01 9 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 0.01 0.02 0.01 10 6 0.04 -0.04 0.04 0.02 0.01 -0.04 -0.03 0.03 0.04 11 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 -0.03 -0.03 0.04 12 6 0.02 0.12 -0.09 0.00 -0.03 0.02 0.05 -0.01 -0.06 13 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 0.04 0.02 14 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 -0.04 0.02 15 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 0.05 0.01 -0.06 16 1 0.22 -0.24 0.07 -0.22 0.03 0.11 0.24 0.10 -0.20 17 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 0.24 -0.10 -0.20 18 1 0.05 0.11 -0.25 -0.06 -0.02 0.08 -0.50 0.07 0.15 19 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 0.03 -0.01 -0.01 20 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 0.03 0.01 -0.01 21 1 -0.05 0.11 0.25 0.06 -0.02 -0.08 -0.50 -0.07 0.15 22 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 0.02 -0.15 -0.02 23 1 0.05 -0.20 0.21 0.00 0.05 -0.05 0.02 0.15 -0.02 25 26 27 A A A Frequencies -- 962.4973 1007.0699 1012.0920 Red. masses -- 1.7862 5.4123 1.7600 Frc consts -- 0.9750 3.2341 1.0622 IR Inten -- 12.9606 19.6831 7.3880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.27 0.00 0.27 0.00 -0.02 0.00 2 6 0.01 0.01 -0.01 -0.21 0.06 -0.18 0.02 -0.02 -0.01 3 6 -0.01 0.01 0.01 -0.21 -0.06 -0.18 -0.02 -0.02 0.01 4 1 0.00 0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 5 1 0.07 0.04 -0.01 -0.15 0.24 -0.08 -0.08 0.01 0.05 6 1 -0.07 0.04 0.01 -0.15 -0.24 -0.08 0.08 0.01 -0.05 7 1 0.00 0.06 0.00 0.27 0.00 0.26 0.00 -0.02 0.00 8 8 0.00 -0.02 0.00 0.05 -0.16 0.02 0.01 0.01 0.00 9 8 0.00 -0.02 0.00 0.05 0.16 0.02 -0.01 0.01 0.00 10 6 -0.03 0.04 0.12 0.00 -0.01 -0.03 0.08 0.06 0.05 11 6 0.03 0.04 -0.12 0.00 0.01 -0.03 -0.08 0.06 -0.05 12 6 -0.01 -0.10 0.02 -0.02 0.03 0.04 0.05 -0.09 -0.04 13 6 -0.02 0.04 0.06 0.01 -0.02 -0.01 0.02 0.03 0.08 14 6 0.02 0.04 -0.06 0.01 0.02 -0.01 -0.02 0.03 -0.08 15 6 0.01 -0.10 -0.02 -0.02 -0.03 0.04 -0.05 -0.09 0.04 16 1 0.51 0.13 -0.33 -0.09 -0.01 0.04 -0.15 -0.02 0.27 17 1 -0.51 0.13 0.33 -0.09 0.01 0.04 0.15 -0.02 -0.27 18 1 0.13 -0.11 0.01 0.23 0.00 -0.02 -0.49 0.00 0.33 19 1 0.02 0.06 -0.09 -0.02 0.04 0.00 0.04 0.01 0.05 20 1 -0.02 0.06 0.09 -0.02 -0.04 0.00 -0.04 0.01 -0.05 21 1 -0.13 -0.11 -0.01 0.23 0.00 -0.02 0.49 0.00 -0.33 22 1 -0.06 0.08 -0.12 -0.04 0.12 0.00 -0.01 0.05 -0.06 23 1 0.06 0.08 0.12 -0.04 -0.12 0.00 0.01 0.05 0.06 28 29 30 A A A Frequencies -- 1022.2333 1053.6314 1071.1397 Red. masses -- 2.7684 1.9942 2.0401 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1916 5.9462 96.9549 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 2 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 3 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 4 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 5 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 6 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 7 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 8 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 9 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 10 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 11 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 12 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 13 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 14 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 15 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 16 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 17 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 18 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 19 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 20 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 21 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 22 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 23 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 31 32 33 A A A Frequencies -- 1095.2982 1111.4508 1158.1909 Red. masses -- 3.1548 1.7231 1.4831 Frc consts -- 2.2299 1.2541 1.1721 IR Inten -- 0.6391 0.6254 6.9877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 2 6 0.13 0.00 0.21 0.01 -0.01 0.00 0.02 0.01 0.01 3 6 -0.13 0.00 -0.21 0.01 0.01 0.00 0.02 -0.01 0.01 4 1 0.00 0.19 0.00 0.01 0.00 0.01 0.61 0.00 0.29 5 1 0.58 -0.12 -0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 6 1 -0.58 -0.12 0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 7 1 0.00 0.16 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 8 8 0.10 0.04 0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 9 8 -0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 10 6 0.02 0.01 0.01 0.04 0.10 0.03 0.00 0.00 0.00 11 6 -0.02 0.01 -0.01 0.04 -0.10 0.03 0.00 0.00 0.00 12 6 -0.02 -0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 13 6 0.04 0.00 -0.01 0.02 -0.11 0.05 0.00 0.00 0.00 14 6 -0.04 0.00 0.01 0.02 0.11 0.05 0.00 0.00 0.00 15 6 0.02 -0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 16 1 -0.01 0.01 0.02 -0.13 0.47 -0.10 -0.01 0.02 -0.01 17 1 0.01 0.01 -0.02 -0.13 -0.47 -0.10 -0.01 -0.02 -0.01 18 1 0.04 -0.03 -0.01 -0.10 -0.03 -0.31 0.02 0.00 0.02 19 1 -0.01 0.05 0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 20 1 0.01 0.05 -0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 21 1 -0.04 -0.03 0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 22 1 0.05 -0.01 0.08 0.03 0.24 0.11 0.01 0.03 0.02 23 1 -0.05 -0.01 -0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 34 35 36 A A A Frequencies -- 1184.5427 1184.7882 1206.1893 Red. masses -- 1.1410 1.1724 1.8401 Frc consts -- 0.9432 0.9696 1.5773 IR Inten -- 47.0468 0.0017 208.1848 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 2 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 3 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 4 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 0.03 5 1 0.00 0.03 0.05 0.00 0.00 -0.01 0.31 0.31 0.18 6 1 0.00 -0.03 0.05 0.00 0.00 0.01 0.31 -0.31 0.18 7 1 0.04 0.00 0.06 0.00 0.02 0.00 0.09 0.00 0.09 8 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 9 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 10 6 -0.01 0.02 -0.01 -0.02 0.03 -0.02 0.00 -0.01 0.00 11 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 0.01 0.00 12 6 0.02 0.00 0.01 -0.04 -0.04 -0.05 0.01 0.01 0.00 13 6 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 14 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 15 6 0.02 0.00 0.01 0.04 -0.04 0.05 0.01 -0.01 0.00 16 1 -0.17 0.38 -0.15 -0.16 0.36 -0.15 0.10 -0.23 0.09 17 1 -0.17 -0.38 -0.15 0.16 0.36 0.15 0.10 0.23 0.09 18 1 0.18 0.02 0.37 -0.29 -0.05 -0.46 -0.10 0.00 -0.18 19 1 -0.06 0.28 -0.19 0.01 -0.06 0.04 -0.02 0.01 -0.02 20 1 -0.06 -0.28 -0.19 -0.01 -0.06 -0.04 -0.02 -0.01 -0.02 21 1 0.18 -0.02 0.37 0.29 -0.05 0.46 -0.10 0.00 -0.18 22 1 0.02 0.03 0.05 -0.01 -0.10 -0.05 0.07 0.27 0.20 23 1 0.02 -0.03 0.05 0.01 -0.10 0.05 0.07 -0.27 0.20 37 38 39 A A A Frequencies -- 1208.1310 1236.3023 1298.8928 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.2905 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 3 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.01 -0.01 0.01 4 1 0.00 0.70 0.00 -0.02 0.00 -0.02 0.00 -0.03 0.00 5 1 0.02 0.03 0.02 -0.21 -0.15 -0.07 0.03 0.05 0.02 6 1 -0.02 0.03 -0.02 -0.21 0.15 -0.07 -0.03 0.05 -0.02 7 1 0.00 -0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 8 8 0.02 -0.01 -0.02 0.03 0.01 0.03 0.00 0.00 0.00 9 8 -0.02 -0.01 0.02 0.03 -0.01 0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.04 0.01 -0.02 0.02 0.00 -0.01 13 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 0.01 -0.02 14 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 0.01 0.02 15 6 0.00 0.00 0.00 0.04 -0.01 -0.02 -0.02 0.00 0.01 16 1 0.00 0.01 0.00 0.05 -0.14 0.05 0.02 -0.02 0.00 17 1 0.00 0.01 0.00 0.05 0.14 0.05 -0.02 -0.02 0.00 18 1 -0.01 0.00 -0.01 -0.10 0.02 -0.03 0.01 0.01 0.04 19 1 0.00 0.01 0.00 -0.06 0.22 -0.21 -0.07 0.40 -0.14 20 1 0.00 0.01 0.00 -0.06 -0.22 -0.21 0.07 0.40 0.14 21 1 0.01 0.00 0.01 -0.10 -0.02 -0.03 -0.01 0.01 -0.04 22 1 0.00 -0.01 0.00 0.10 0.41 0.33 -0.04 -0.51 -0.21 23 1 0.00 -0.01 0.00 0.10 -0.41 0.33 0.04 -0.51 0.21 40 41 42 A A A Frequencies -- 1307.2815 1318.7110 1371.3536 Red. masses -- 1.2656 1.9468 1.3133 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0253 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 3 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 4 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 5 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 6 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 7 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 -0.03 0.00 8 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.05 -0.05 0.05 0.02 -0.04 0.02 11 6 0.00 0.00 0.00 0.05 0.05 0.05 -0.02 -0.04 -0.02 12 6 0.00 0.00 0.00 -0.05 0.02 -0.10 -0.02 -0.01 -0.03 13 6 0.00 0.00 0.01 0.01 -0.12 0.08 -0.02 0.08 -0.06 14 6 0.00 0.00 -0.01 0.01 0.12 0.08 0.02 0.08 0.06 15 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 0.02 -0.01 0.03 16 1 -0.01 0.01 0.00 0.09 -0.14 0.09 -0.11 0.24 -0.09 17 1 0.01 0.01 0.00 0.09 0.14 0.09 0.11 0.24 0.09 18 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.17 -0.01 0.28 19 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 0.06 -0.36 0.27 20 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 -0.06 -0.36 -0.27 21 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.17 -0.01 -0.28 22 1 0.01 0.05 0.03 -0.07 -0.23 -0.17 -0.08 -0.24 -0.18 23 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 0.08 -0.24 0.18 43 44 45 A A A Frequencies -- 1403.4396 1453.8209 1464.5445 Red. masses -- 1.5891 2.5664 1.3329 Frc consts -- 1.8442 3.1959 1.6844 IR Inten -- 2.7743 81.0568 4.2214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 2 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 3 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 4 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 5 1 0.01 0.00 -0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 6 1 -0.01 0.00 0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 7 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 8 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 9 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 10 6 -0.01 0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 11 6 0.01 0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 12 6 0.04 -0.04 0.09 0.02 0.05 0.08 0.00 0.00 0.00 13 6 -0.03 0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 14 6 0.03 0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 15 6 -0.04 -0.04 -0.09 0.02 -0.05 0.08 0.00 0.00 0.00 16 1 0.20 -0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 17 1 -0.20 -0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 18 1 -0.21 -0.05 -0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 19 1 0.01 -0.24 0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 20 1 -0.01 -0.24 -0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 21 1 0.21 -0.05 0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 22 1 -0.07 -0.16 -0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 23 1 0.07 -0.16 0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 46 47 48 A A A Frequencies -- 1482.8119 1521.1436 1540.2786 Red. masses -- 1.9114 1.1015 1.2955 Frc consts -- 2.4761 1.5017 1.8109 IR Inten -- 17.0211 1.3329 6.2093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 3 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 4 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 5 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 6 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 7 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 11 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 12 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 13 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 14 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 15 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 16 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 17 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 18 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 19 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 20 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 21 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 22 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 23 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 49 50 51 A A A Frequencies -- 1559.5858 1583.0416 1601.7205 Red. masses -- 2.9913 1.0960 3.6476 Frc consts -- 4.2868 1.6183 5.5136 IR Inten -- 8.0766 7.1232 1.9657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 -0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 4 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 5 1 0.09 0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 6 1 0.09 -0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 7 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 8 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 6 -0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 11 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 0.12 0.16 12 6 0.05 0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 13 6 0.01 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 14 6 0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 15 6 0.05 -0.08 0.06 0.00 0.00 0.00 0.14 -0.08 0.17 16 1 0.15 -0.21 0.10 0.00 0.00 0.00 0.09 -0.45 0.04 17 1 0.15 0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 18 1 0.06 0.09 0.02 0.00 0.00 0.00 0.14 -0.10 0.25 19 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 -0.04 0.01 0.23 20 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 0.04 0.01 -0.23 21 1 0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 22 1 -0.28 0.08 -0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 23 1 -0.28 -0.08 -0.22 0.04 0.03 0.03 0.11 0.06 0.09 52 53 54 A A A Frequencies -- 3017.4119 3020.9177 3036.3346 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6744 5.8095 IR Inten -- 20.5766 106.6009 72.4726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.19 0.00 0.82 -0.01 0.00 0.05 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.52 0.00 -0.11 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 0.02 0.04 0.00 0.00 0.00 0.02 -0.02 -0.04 14 6 0.03 0.02 -0.04 0.00 0.00 0.00 0.02 0.02 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 19 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 0.19 0.07 0.04 20 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 0.19 -0.07 0.04 21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 -0.45 -0.21 0.45 23 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 -0.45 0.21 0.45 55 56 57 A A A Frequencies -- 3061.2406 3069.1074 3087.3756 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5491 7.6592 35.9153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 14 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 19 1 0.06 0.02 0.02 0.62 0.25 0.18 0.60 0.24 0.18 20 1 0.06 -0.02 0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 21 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 22 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 23 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 58 59 60 A A A Frequencies -- 3153.4880 3159.2504 3171.8827 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9162 5.7987 49.5617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 0.02 0.02 0.03 11 6 0.02 -0.02 0.03 -0.01 0.01 -0.02 -0.02 0.02 -0.03 12 6 0.01 0.04 0.00 -0.01 -0.05 0.00 0.01 0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.04 0.00 -0.01 0.05 0.00 -0.01 0.04 0.00 16 1 0.25 0.25 0.35 0.15 0.15 0.21 -0.25 -0.25 -0.36 17 1 -0.25 0.25 -0.35 0.15 -0.15 0.21 0.25 -0.25 0.36 18 1 -0.05 -0.50 0.04 0.07 0.63 -0.06 -0.05 -0.49 0.04 19 1 -0.02 -0.01 -0.01 0.03 0.01 0.01 -0.01 0.00 -0.01 20 1 0.02 -0.01 0.01 0.03 -0.01 0.01 0.01 0.00 0.01 21 1 0.05 -0.50 -0.04 0.07 -0.63 -0.06 0.05 -0.49 -0.04 22 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 23 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3185.8057 3290.9154 3307.6539 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7672 0.0857 1.5876 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 3 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.18 -0.43 0.53 0.18 -0.43 0.53 6 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 0.18 0.43 0.53 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.871231782.046931902.36778 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 -0.00001 Z -0.01599 0.00001 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91004 1.01273 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.2 (Joules/Mol) 121.69914 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.47 194.45 248.97 287.86 (Kelvin) 351.43 400.51 531.86 730.64 776.18 853.07 856.99 1017.79 1072.97 1126.42 1168.27 1201.27 1208.82 1231.08 1260.11 1330.58 1364.92 1383.92 1384.82 1448.95 1456.17 1470.76 1515.94 1541.13 1575.89 1599.13 1666.38 1704.29 1704.64 1735.44 1738.23 1778.76 1868.81 1880.88 1897.33 1973.07 2019.23 2091.72 2107.15 2133.43 2188.58 2216.11 2243.89 2277.64 2304.52 4341.38 4346.42 4368.60 4404.44 4415.76 4442.04 4537.16 4545.45 4563.63 4583.66 4734.89 4758.97 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159505 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.077 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.559 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 Vibration 3 0.613 1.918 2.871 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429344D-73 -73.367195 -168.934209 Total V=0 0.689901D+16 15.838787 36.470155 Vib (Bot) 0.909047D-87 -87.041414 -200.420262 Vib (Bot) 1 0.208357D+01 0.318807 0.734081 Vib (Bot) 2 0.165547D+01 0.218922 0.504086 Vib (Bot) 3 0.150644D+01 0.177953 0.409751 Vib (Bot) 4 0.116346D+01 0.065750 0.151396 Vib (Bot) 5 0.996581D+00 -0.001487 -0.003424 Vib (Bot) 6 0.801201D+00 -0.096259 -0.221644 Vib (Bot) 7 0.691257D+00 -0.160361 -0.369244 Vib (Bot) 8 0.492621D+00 -0.307488 -0.708016 Vib (Bot) 9 0.321388D+00 -0.492970 -1.135105 Vib (Bot) 10 0.293830D+00 -0.531903 -1.224752 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371705 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146072D+03 2.164568 4.984102 Vib (V=0) 1 0.264272D+01 0.422051 0.971809 Vib (V=0) 2 0.222933D+01 0.348175 0.801702 Vib (V=0) 3 0.208725D+01 0.319575 0.735848 Vib (V=0) 4 0.176635D+01 0.247076 0.568913 Vib (V=0) 5 0.161498D+01 0.208166 0.479321 Vib (V=0) 6 0.144442D+01 0.159692 0.367705 Vib (V=0) 7 0.135313D+01 0.131340 0.302422 Vib (V=0) 8 0.120191D+01 0.079871 0.183910 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107995D+01 0.033402 0.076910 Vib (V=0) 11 0.106067D+01 0.025580 0.058901 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640678D+06 5.806640 13.370282 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000086 0.000000005 -0.000000461 2 6 0.000000157 0.000000030 -0.000000161 3 6 0.000000152 -0.000000023 -0.000000159 4 1 -0.000000228 -0.000000001 -0.000000417 5 1 0.000000320 0.000000006 -0.000000104 6 1 0.000000320 -0.000000008 -0.000000100 7 1 -0.000000007 0.000000000 -0.000000613 8 8 0.000000081 -0.000000014 -0.000000333 9 8 0.000000075 0.000000012 -0.000000331 10 6 0.000000156 -0.000000013 0.000000313 11 6 0.000000169 0.000000021 0.000000305 12 6 -0.000000029 -0.000000006 0.000000158 13 6 -0.000000193 -0.000000016 0.000000133 14 6 -0.000000192 0.000000020 0.000000124 15 6 -0.000000023 0.000000004 0.000000159 16 1 0.000000273 0.000000001 0.000000416 17 1 0.000000273 -0.000000004 0.000000415 18 1 0.000000022 -0.000000011 0.000000153 19 1 -0.000000289 -0.000000033 -0.000000055 20 1 -0.000000287 0.000000029 -0.000000053 21 1 0.000000024 0.000000005 0.000000155 22 1 -0.000000344 0.000000005 0.000000227 23 1 -0.000000343 -0.000000009 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000613 RMS 0.000000203 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000037 RMS 0.000000008 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06812 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16306 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30785 0.32287 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35566 0.36576 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.56538 0.56538 0.16959 -0.16959 -0.14496 D35 D15 D19 R5 D61 1 0.14496 0.11839 -0.11839 -0.11436 0.11054 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R2 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R3 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R4 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R5 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R6 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R8 4.37590 0.00000 0.00000 0.00000 0.00000 4.37590 R9 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R11 4.37590 0.00000 0.00000 0.00000 0.00000 4.37590 R12 4.44116 0.00000 0.00000 0.00000 0.00000 4.44116 R13 4.44116 0.00000 0.00000 0.00000 0.00000 4.44116 R14 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R15 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R18 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R20 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R21 2.94454 0.00000 0.00000 0.00000 0.00000 2.94454 R22 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R23 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R24 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R25 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R26 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R27 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 A1 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A2 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A3 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A4 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A5 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A6 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A7 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A10 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A11 1.54414 0.00000 0.00000 0.00000 0.00000 1.54414 A12 1.86557 0.00000 0.00000 0.00000 0.00000 1.86557 A13 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A14 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A15 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A16 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A17 1.54414 0.00000 0.00000 0.00000 0.00000 1.54414 A18 1.86557 0.00000 0.00000 0.00000 0.00000 1.86557 A19 1.82398 0.00000 0.00000 0.00000 0.00000 1.82398 A20 1.82398 0.00000 0.00000 0.00000 0.00000 1.82398 A21 1.05553 0.00000 0.00000 0.00000 0.00000 1.05553 A22 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A23 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A24 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A25 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A26 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A27 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A28 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A29 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A30 1.72734 0.00000 0.00000 0.00000 0.00000 1.72734 A31 1.63578 0.00000 0.00000 0.00000 0.00000 1.63578 A32 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A33 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A34 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A35 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A36 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A37 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A38 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A39 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A40 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A41 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A42 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A43 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A44 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A45 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A46 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A47 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A48 1.72734 0.00000 0.00000 0.00000 0.00000 1.72734 A49 1.63578 0.00000 0.00000 0.00000 0.00000 1.63578 A50 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A51 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A52 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A53 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A54 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 A55 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 D1 2.59452 0.00000 0.00000 0.00000 0.00000 2.59452 D2 -2.59452 0.00000 0.00000 0.00000 0.00000 -2.59452 D3 -1.57646 0.00000 0.00000 0.00000 0.00000 -1.57646 D4 -0.48232 0.00000 0.00000 0.00000 0.00000 -0.48232 D5 0.48232 0.00000 0.00000 0.00000 0.00000 0.48232 D6 1.57646 0.00000 0.00000 0.00000 0.00000 1.57646 D7 1.92720 0.00000 0.00000 0.00000 0.00000 1.92720 D8 -2.24092 0.00000 0.00000 0.00000 0.00000 -2.24091 D9 -0.15839 0.00000 0.00000 0.00000 0.00000 -0.15839 D10 -1.92720 0.00000 0.00000 0.00000 0.00000 -1.92720 D11 2.24092 0.00000 0.00000 0.00000 0.00000 2.24091 D12 0.15839 0.00000 0.00000 0.00000 0.00000 0.15839 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.50764 0.00000 0.00000 0.00000 0.00000 2.50765 D15 -1.76578 0.00000 0.00000 0.00000 0.00000 -1.76578 D16 -2.50765 0.00000 0.00000 0.00000 0.00000 -2.50765 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.00976 0.00000 0.00000 0.00000 0.00000 2.00976 D19 1.76578 0.00000 0.00000 0.00000 0.00000 1.76578 D20 -2.00976 0.00000 0.00000 0.00000 0.00000 -2.00976 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.09893 0.00000 0.00000 0.00000 0.00000 -0.09892 D23 -2.69580 0.00000 0.00000 0.00000 0.00000 -2.69580 D24 1.91001 0.00000 0.00000 0.00000 0.00000 1.91001 D25 -0.98652 0.00000 0.00000 0.00000 0.00000 -0.98652 D26 1.13274 0.00000 0.00000 0.00000 0.00000 1.13274 D27 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D28 1.25621 0.00000 0.00000 0.00000 0.00000 1.25621 D29 -2.90771 0.00000 0.00000 0.00000 0.00000 -2.90771 D30 -0.87103 0.00000 0.00000 0.00000 0.00000 -0.87103 D31 -3.02080 0.00000 0.00000 0.00000 0.00000 -3.02080 D32 -0.90154 0.00000 0.00000 0.00000 0.00000 -0.90154 D33 1.13514 0.00000 0.00000 0.00000 0.00000 1.13514 D34 0.09893 0.00000 0.00000 0.00000 0.00000 0.09892 D35 2.69580 0.00000 0.00000 0.00000 0.00000 2.69580 D36 -1.91001 0.00000 0.00000 0.00000 0.00000 -1.91001 D37 0.98652 0.00000 0.00000 0.00000 0.00000 0.98652 D38 -1.13274 0.00000 0.00000 0.00000 0.00000 -1.13274 D39 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D40 -1.25621 0.00000 0.00000 0.00000 0.00000 -1.25621 D41 2.90771 0.00000 0.00000 0.00000 0.00000 2.90771 D42 0.87103 0.00000 0.00000 0.00000 0.00000 0.87103 D43 3.02080 0.00000 0.00000 0.00000 0.00000 3.02080 D44 0.90154 0.00000 0.00000 0.00000 0.00000 0.90154 D45 -1.13514 0.00000 0.00000 0.00000 0.00000 -1.13514 D46 1.26777 0.00000 0.00000 0.00000 0.00000 1.26777 D47 -0.45443 0.00000 0.00000 0.00000 0.00000 -0.45443 D48 -1.26777 0.00000 0.00000 0.00000 0.00000 -1.26777 D49 0.45443 0.00000 0.00000 0.00000 0.00000 0.45443 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.90002 0.00000 0.00000 0.00000 0.00000 2.90002 D52 -2.90002 0.00000 0.00000 0.00000 0.00000 -2.90002 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.13883 0.00000 0.00000 0.00000 0.00000 -1.13883 D55 0.60093 0.00000 0.00000 0.00000 0.00000 0.60093 D56 -2.99630 0.00000 0.00000 0.00000 0.00000 -2.99630 D57 1.75993 0.00000 0.00000 0.00000 0.00000 1.75993 D58 -2.78350 0.00000 0.00000 0.00000 0.00000 -2.78350 D59 -0.09754 0.00000 0.00000 0.00000 0.00000 -0.09754 D60 1.13883 0.00000 0.00000 0.00000 0.00000 1.13883 D61 -0.60093 0.00000 0.00000 0.00000 0.00000 -0.60093 D62 2.99630 0.00000 0.00000 0.00000 0.00000 2.99630 D63 -1.75993 0.00000 0.00000 0.00000 0.00000 -1.75993 D64 2.78350 0.00000 0.00000 0.00000 0.00000 2.78350 D65 0.09754 0.00000 0.00000 0.00000 0.00000 0.09754 D66 -1.22219 0.00000 0.00000 0.00000 0.00000 -1.22219 D67 0.95864 0.00000 0.00000 0.00000 0.00000 0.95864 D68 2.95582 0.00000 0.00000 0.00000 0.00000 2.95582 D69 0.56921 0.00000 0.00000 0.00000 0.00000 0.56921 D70 2.75003 0.00000 0.00000 0.00000 0.00000 2.75003 D71 -1.53597 0.00000 0.00000 0.00000 0.00000 -1.53597 D72 -3.01200 0.00000 0.00000 0.00000 0.00000 -3.01200 D73 -0.83118 0.00000 0.00000 0.00000 0.00000 -0.83118 D74 1.16600 0.00000 0.00000 0.00000 0.00000 1.16600 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 D77 -2.08918 0.00000 0.00000 0.00000 0.00000 -2.08918 D78 -2.15999 0.00000 0.00000 0.00000 0.00000 -2.15999 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.03401 0.00000 0.00000 0.00000 0.00000 2.03401 D81 2.08918 0.00000 0.00000 0.00000 0.00000 2.08918 D82 -2.03401 0.00000 0.00000 0.00000 0.00000 -2.03401 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 -1.77124 0.00000 0.00000 0.00000 0.00000 -1.77124 D85 0.42032 0.00000 0.00000 0.00000 0.00000 0.42032 D86 2.49223 0.00000 0.00000 0.00000 0.00000 2.49223 D87 1.22219 0.00000 0.00000 0.00000 0.00000 1.22219 D88 -0.56921 0.00000 0.00000 0.00000 0.00000 -0.56921 D89 3.01200 0.00000 0.00000 0.00000 0.00000 3.01200 D90 -0.95864 0.00000 0.00000 0.00000 0.00000 -0.95864 D91 -2.75003 0.00000 0.00000 0.00000 0.00000 -2.75003 D92 0.83118 0.00000 0.00000 0.00000 0.00000 0.83118 D93 -2.95582 0.00000 0.00000 0.00000 0.00000 -2.95582 D94 1.53597 0.00000 0.00000 0.00000 0.00000 1.53597 D95 -1.16600 0.00000 0.00000 0.00000 0.00000 -1.16600 D96 -0.42032 0.00000 0.00000 0.00000 0.00000 -0.42032 D97 1.77124 0.00000 0.00000 0.00000 0.00000 1.77124 D98 -2.49223 0.00000 0.00000 0.00000 0.00000 -2.49223 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-6.932563D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,7) 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,12) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,15) 2.3156 -DE/DX = 0.0 ! ! R12 R(4,19) 2.3502 -DE/DX = 0.0 ! ! R13 R(4,20) 2.3502 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4078 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3866 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5151 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0891 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5582 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0955 -DE/DX = 0.0 ! ! R23 R(13,23) 1.0989 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5151 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0955 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0989 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0605 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8868 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8868 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7874 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7874 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3905 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1126 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9925 -DE/DX = 0.0 ! ! A9 A(3,2,12) 106.8162 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2776 -DE/DX = 0.0 ! ! A11 A(5,2,12) 88.4724 -DE/DX = 0.0 ! ! A12 A(9,2,12) 106.8894 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1126 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9925 -DE/DX = 0.0 ! ! A15 A(2,3,15) 106.8162 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2776 -DE/DX = 0.0 ! ! A17 A(6,3,15) 88.4724 -DE/DX = 0.0 ! ! A18 A(8,3,15) 106.8894 -DE/DX = 0.0 ! ! A19 A(1,4,19) 104.5065 -DE/DX = 0.0 ! ! A20 A(1,4,20) 104.5065 -DE/DX = 0.0 ! ! A21 A(19,4,20) 60.4774 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8819 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8819 -DE/DX = 0.0 ! ! A24 A(11,10,15) 118.4539 -DE/DX = 0.0 ! ! A25 A(11,10,16) 119.7788 -DE/DX = 0.0 ! ! A26 A(15,10,16) 120.2857 -DE/DX = 0.0 ! ! A27 A(10,11,12) 118.4539 -DE/DX = 0.0 ! ! A28 A(10,11,17) 119.7788 -DE/DX = 0.0 ! ! A29 A(12,11,17) 120.2857 -DE/DX = 0.0 ! ! A30 A(2,12,11) 98.9691 -DE/DX = 0.0 ! ! A31 A(2,12,13) 93.7235 -DE/DX = 0.0 ! ! A32 A(2,12,18) 99.651 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.251 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.2218 -DE/DX = 0.0 ! ! A35 A(13,12,18) 115.5335 -DE/DX = 0.0 ! ! A36 A(12,13,14) 112.7304 -DE/DX = 0.0 ! ! A37 A(12,13,19) 109.492 -DE/DX = 0.0 ! ! A38 A(12,13,23) 107.6855 -DE/DX = 0.0 ! ! A39 A(14,13,19) 111.6653 -DE/DX = 0.0 ! ! A40 A(14,13,23) 109.2791 -DE/DX = 0.0 ! ! A41 A(19,13,23) 105.6691 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.7304 -DE/DX = 0.0 ! ! A43 A(13,14,20) 111.6653 -DE/DX = 0.0 ! ! A44 A(13,14,22) 109.2791 -DE/DX = 0.0 ! ! A45 A(15,14,20) 109.492 -DE/DX = 0.0 ! ! A46 A(15,14,22) 107.6855 -DE/DX = 0.0 ! ! A47 A(20,14,22) 105.6691 -DE/DX = 0.0 ! ! A48 A(3,15,10) 98.9691 -DE/DX = 0.0 ! ! A49 A(3,15,14) 93.7235 -DE/DX = 0.0 ! ! A50 A(3,15,21) 99.651 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.251 -DE/DX = 0.0 ! ! A52 A(10,15,21) 119.2218 -DE/DX = 0.0 ! ! A53 A(14,15,21) 115.5335 -DE/DX = 0.0 ! ! A54 A(4,19,13) 123.5113 -DE/DX = 0.0 ! ! A55 A(4,20,14) 123.5113 -DE/DX = 0.0 ! ! D1 D(7,1,4,19) 148.6551 -DE/DX = 0.0 ! ! D2 D(7,1,4,20) -148.6551 -DE/DX = 0.0 ! ! D3 D(8,1,4,19) -90.3245 -DE/DX = 0.0 ! ! D4 D(8,1,4,20) -27.6348 -DE/DX = 0.0 ! ! D5 D(9,1,4,19) 27.6348 -DE/DX = 0.0 ! ! D6 D(9,1,4,20) 90.3245 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 110.4205 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -128.395 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.0751 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -110.4205 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 128.395 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0751 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) 143.6775 -DE/DX = 0.0 ! ! D15 D(5,2,3,15) -101.172 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) -143.6775 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D18 D(9,2,3,15) 115.1506 -DE/DX = 0.0 ! ! D19 D(12,2,3,6) 101.1719 -DE/DX = 0.0 ! ! D20 D(12,2,3,8) -115.1506 -DE/DX = 0.0 ! ! D21 D(12,2,3,15) 0.0 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.668 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) -154.4577 -DE/DX = 0.0 ! ! D24 D(12,2,9,1) 109.4353 -DE/DX = 0.0 ! ! D25 D(3,2,12,11) -56.5233 -DE/DX = 0.0 ! ! D26 D(3,2,12,13) 64.9013 -DE/DX = 0.0 ! ! D27 D(3,2,12,18) -178.4052 -DE/DX = 0.0 ! ! D28 D(5,2,12,11) 71.9758 -DE/DX = 0.0 ! ! D29 D(5,2,12,13) -166.5996 -DE/DX = 0.0 ! ! D30 D(5,2,12,18) -49.9061 -DE/DX = 0.0 ! ! D31 D(9,2,12,11) -173.0792 -DE/DX = 0.0 ! ! D32 D(9,2,12,13) -51.6546 -DE/DX = 0.0 ! ! D33 D(9,2,12,18) 65.0389 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.668 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) 154.4578 -DE/DX = 0.0 ! ! D36 D(15,3,8,1) -109.4353 -DE/DX = 0.0 ! ! D37 D(2,3,15,10) 56.5233 -DE/DX = 0.0 ! ! D38 D(2,3,15,14) -64.9013 -DE/DX = 0.0 ! ! D39 D(2,3,15,21) 178.4052 -DE/DX = 0.0 ! ! D40 D(6,3,15,10) -71.9758 -DE/DX = 0.0 ! ! D41 D(6,3,15,14) 166.5996 -DE/DX = 0.0 ! ! D42 D(6,3,15,21) 49.9061 -DE/DX = 0.0 ! ! D43 D(8,3,15,10) 173.0792 -DE/DX = 0.0 ! ! D44 D(8,3,15,14) 51.6546 -DE/DX = 0.0 ! ! D45 D(8,3,15,21) -65.0389 -DE/DX = 0.0 ! ! D46 D(1,4,19,13) 72.6379 -DE/DX = 0.0 ! ! D47 D(20,4,19,13) -26.0368 -DE/DX = 0.0 ! ! D48 D(1,4,20,14) -72.6379 -DE/DX = 0.0 ! ! D49 D(19,4,20,14) 26.0368 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) 166.1591 -DE/DX = 0.0 ! ! D52 D(16,10,11,12) -166.1591 -DE/DX = 0.0 ! ! D53 D(16,10,11,17) 0.0 -DE/DX = 0.0 ! ! D54 D(11,10,15,3) -65.2502 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) 34.4305 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) -171.6751 -DE/DX = 0.0 ! ! D57 D(16,10,15,3) 100.8365 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) -159.4828 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) -5.5884 -DE/DX = 0.0 ! ! D60 D(10,11,12,2) 65.2503 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) -34.4305 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) 171.6751 -DE/DX = 0.0 ! ! D63 D(17,11,12,2) -100.8364 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) 159.4828 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) 5.5884 -DE/DX = 0.0 ! ! D66 D(2,12,13,14) -70.0262 -DE/DX = 0.0 ! ! D67 D(2,12,13,19) 54.926 -DE/DX = 0.0 ! ! D68 D(2,12,13,23) 169.3558 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) 32.6132 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 157.5654 -DE/DX = 0.0 ! ! D71 D(11,12,13,23) -88.0048 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) -172.575 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) -47.6229 -DE/DX = 0.0 ! ! D74 D(18,12,13,23) 66.8069 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 123.7584 -DE/DX = 0.0 ! ! D77 D(12,13,14,22) -119.7014 -DE/DX = 0.0 ! ! D78 D(19,13,14,15) -123.7584 -DE/DX = 0.0 ! ! D79 D(19,13,14,20) 0.0 -DE/DX = 0.0 ! ! D80 D(19,13,14,22) 116.5403 -DE/DX = 0.0 ! ! D81 D(23,13,14,15) 119.7013 -DE/DX = 0.0 ! ! D82 D(23,13,14,20) -116.5403 -DE/DX = 0.0 ! ! D83 D(23,13,14,22) 0.0 -DE/DX = 0.0 ! ! D84 D(12,13,19,4) -101.4846 -DE/DX = 0.0 ! ! D85 D(14,13,19,4) 24.0823 -DE/DX = 0.0 ! ! D86 D(23,13,19,4) 142.7945 -DE/DX = 0.0 ! ! D87 D(13,14,15,3) 70.0262 -DE/DX = 0.0 ! ! D88 D(13,14,15,10) -32.6132 -DE/DX = 0.0 ! ! D89 D(13,14,15,21) 172.575 -DE/DX = 0.0 ! ! D90 D(20,14,15,3) -54.926 -DE/DX = 0.0 ! ! D91 D(20,14,15,10) -157.5653 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 47.6229 -DE/DX = 0.0 ! ! D93 D(22,14,15,3) -169.3558 -DE/DX = 0.0 ! ! D94 D(22,14,15,10) 88.0049 -DE/DX = 0.0 ! ! D95 D(22,14,15,21) -66.8069 -DE/DX = 0.0 ! ! D96 D(13,14,20,4) -24.0823 -DE/DX = 0.0 ! ! D97 D(15,14,20,4) 101.4846 -DE/DX = 0.0 ! ! 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GEORGE R. HARRISON Job cpu time: 0 days 0 hours 34 minutes 16.1 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 15:41:04 2016.