Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10044672/Gau-38771.inp" -scrdir="/home/scan-user-1/run/10044672/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 38772. 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 8-Mar-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1444266.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprint i ntegral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=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; 1/10=4,11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=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 -1.30031 -0.32508 0. C -0.07911 0.30084 0.6412 C -0.07913 -2.29059 0.64111 C -1.30032 -1.6646 -0.00005 H -2.10555 0.28094 -0.40699 H -2.10557 -2.27057 -0.40709 C 0.01676 -0.21762 2.10308 H 0.92583 0.1819 2.56429 H -0.83008 0.17346 2.67571 C 0.01675 -1.77223 2.10303 H 0.92582 -2.17179 2.5642 H -0.83011 -2.16332 2.67563 H -0.1033 -3.38416 0.6185 H -0.10325 1.39442 0.61867 C 1.14662 -1.77217 -0.15567 H 1.12067 -2.18038 -1.17072 C 1.14662 -0.21754 -0.15563 H 1.12064 0.19073 -1.17066 C 3.00847 -0.99488 0.97744 H 4.07707 -0.99489 0.72957 H 2.8874 -0.99489 2.07352 O 2.40396 0.15004 0.41311 O 2.40393 -2.13979 0.41311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3395 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5541 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5511 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5541 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5511 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5546 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0949 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5546 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.4281 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(17,22) 1.4281 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.097 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.1027 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4124 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4097 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6974 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8867 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.0645 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 112.7393 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 106.3522 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 110.7442 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 108.8441 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 109.9317 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 108.0646 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 112.7393 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 106.3527 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 110.7442 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 108.8435 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 109.9317 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4097 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8867 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.6975 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.0104 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.9785 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.4864 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.957 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.4028 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.9352 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.4864 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 109.0102 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 108.9785 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 111.4027 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.9351 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.9573 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.4533 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.524 calculate D2E/DX2 analytically ! ! A33 A(3,15,23) 113.8976 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9029 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 107.1134 calculate D2E/DX2 analytically ! ! A36 A(17,15,23) 104.9161 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.5239 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.4526 calculate D2E/DX2 analytically ! ! A39 A(2,17,22) 113.8988 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.903 calculate D2E/DX2 analytically ! ! A41 A(15,17,22) 104.9159 calculate D2E/DX2 analytically ! ! A42 A(18,17,22) 107.113 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 109.3623 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 109.0663 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 109.0667 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 110.4976 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 110.4969 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 108.3178 calculate D2E/DX2 analytically ! ! A49 A(17,22,19) 109.1055 calculate D2E/DX2 analytically ! ! A50 A(15,23,19) 109.1054 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.7685 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.503 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 58.96 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.3665 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -1.362 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -121.905 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0002 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.114 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.1132 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0005 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 176.8903 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -66.7057 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 54.7945 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -59.1714 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 57.2326 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 178.7328 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 61.7886 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 178.1926 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -60.3073 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -55.8761 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 67.148 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,22) -172.9948 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 60.3299 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -176.646 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,22) -56.7889 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.213 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -55.1889 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,22) 64.6682 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 57.7682 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -121.3671 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -179.5032 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 1.3615 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -58.9599 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 121.9048 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -54.7944 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -176.8901 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 66.7057 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) -178.7328 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 59.1715 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -57.2327 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 60.3076 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -61.7881 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -178.1924 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -67.1499 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 55.8744 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,23) 172.9928 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 176.6441 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -60.3316 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,23) 56.7868 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 55.1873 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.2117 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,23) -64.6699 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 120.6513 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.3133 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -120.6517 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.0003 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 119.035 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.3132 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -119.0354 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0011 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -121.5594 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,22) 122.6357 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 121.5624 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0019 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,22) -115.803 calculate D2E/DX2 analytically ! ! D68 D(23,15,17,2) -122.6322 calculate D2E/DX2 analytically ! ! D69 D(23,15,17,18) 115.8073 calculate D2E/DX2 analytically ! ! D70 D(23,15,17,22) 0.0023 calculate D2E/DX2 analytically ! ! D71 D(3,15,23,19) -108.3043 calculate D2E/DX2 analytically ! ! D72 D(16,15,23,19) 130.5266 calculate D2E/DX2 analytically ! ! D73 D(17,15,23,19) 11.4522 calculate D2E/DX2 analytically ! ! D74 D(2,17,22,19) 108.3008 calculate D2E/DX2 analytically ! ! D75 D(15,17,22,19) -11.4561 calculate D2E/DX2 analytically ! ! D76 D(18,17,22,19) -130.5304 calculate D2E/DX2 analytically ! ! D77 D(20,19,22,17) 137.7187 calculate D2E/DX2 analytically ! ! D78 D(21,19,22,17) -102.0362 calculate D2E/DX2 analytically ! ! D79 D(23,19,22,17) 19.1313 calculate D2E/DX2 analytically ! ! D80 D(20,19,23,15) -137.7168 calculate D2E/DX2 analytically ! ! D81 D(21,19,23,15) 102.0382 calculate D2E/DX2 analytically ! ! D82 D(22,19,23,15) -19.1296 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300310 -0.325077 0.000000 2 6 0 -0.079109 0.300843 0.641195 3 6 0 -0.079133 -2.290585 0.641106 4 6 0 -1.300321 -1.664599 -0.000048 5 1 0 -2.105551 0.280938 -0.406994 6 1 0 -2.105568 -2.270571 -0.407093 7 6 0 0.016759 -0.217617 2.103084 8 1 0 0.925834 0.181901 2.564287 9 1 0 -0.830084 0.173457 2.675709 10 6 0 0.016745 -1.772227 2.103031 11 1 0 0.925815 -2.171792 2.564201 12 1 0 -0.830106 -2.163323 2.675631 13 1 0 -0.103298 -3.384156 0.618502 14 1 0 -0.103255 1.394416 0.618666 15 6 0 1.146616 -1.772173 -0.155671 16 1 0 1.120667 -2.180384 -1.170722 17 6 0 1.146621 -0.217535 -0.155632 18 1 0 1.120641 0.190729 -1.170660 19 6 0 3.008466 -0.994881 0.977441 20 1 0 4.077071 -0.994889 0.729570 21 1 0 2.887398 -0.994889 2.073520 22 8 0 2.403964 0.150042 0.413111 23 8 0 2.403934 -2.139792 0.413105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514674 0.000000 3 C 2.401148 2.591428 0.000000 4 C 1.339522 2.401148 1.514674 0.000000 5 H 1.086881 2.281570 3.437676 2.144555 0.000000 6 H 2.144554 3.437676 2.281570 1.086881 2.551509 7 C 2.483784 1.554063 2.538458 2.872563 3.324643 8 H 3.433411 2.173095 3.289646 3.865377 4.245894 9 H 2.762077 2.172427 3.282536 3.280129 3.337877 10 C 2.872563 2.538459 1.554063 2.483785 3.875545 11 H 3.865374 3.289643 2.173091 3.433409 4.902353 12 H 3.280128 3.282536 2.172429 2.762080 4.135668 13 H 3.342656 3.685148 1.094071 2.184570 4.300415 14 H 2.184570 1.094072 3.685148 3.342656 2.510179 15 C 2.847063 2.536689 1.551150 2.454239 3.854221 16 H 3.267091 3.298332 2.175864 2.738192 4.129149 17 C 2.454233 1.551149 2.536691 2.847056 3.299740 18 H 2.738157 2.175855 3.298314 3.267052 3.316570 19 C 4.468733 3.365276 3.365299 4.468742 5.449545 20 H 5.467828 4.354373 4.354387 5.467833 6.414384 21 H 4.720702 3.539864 3.539907 4.720719 5.719285 22 O 3.757399 2.498082 3.489185 4.145522 4.585350 23 O 4.145512 3.489158 2.498068 3.757394 5.183430 6 7 8 9 10 6 H 0.000000 7 C 3.875549 0.000000 8 H 4.902358 1.094870 0.000000 9 H 4.135674 1.094523 1.759470 0.000000 10 C 3.324648 1.554610 2.204045 2.197900 0.000000 11 H 4.245895 2.204044 2.353693 2.931861 1.094869 12 H 3.337887 2.197900 2.931859 2.336780 1.094524 13 H 2.510180 3.499338 4.190699 4.173359 2.194664 14 H 4.300415 2.194664 2.512898 2.500089 3.499338 15 C 3.299745 2.965669 3.356385 3.963525 2.525538 16 H 3.316603 3.973521 4.423646 4.913352 3.478893 17 C 3.854208 2.525547 2.757944 3.475159 2.965678 18 H 4.129099 3.478894 3.740034 4.312793 3.973517 19 C 5.449556 3.289608 2.870584 4.357017 3.289622 20 H 6.414389 4.356240 3.831621 5.406724 4.356248 21 H 5.719311 2.974154 2.339534 3.943011 2.974185 22 O 5.183433 2.947869 2.610257 3.947020 3.499966 23 O 4.585350 3.499913 3.493225 4.574863 2.947817 11 12 13 14 15 11 H 0.000000 12 H 1.759473 0.000000 13 H 2.512896 2.500093 0.000000 14 H 4.190696 4.173359 4.778572 0.000000 15 C 2.757925 3.475155 2.181769 3.491284 0.000000 16 H 3.740012 4.312799 2.479613 4.180800 1.094367 17 C 3.356392 3.963533 3.491285 2.181768 1.554638 18 H 4.423647 4.913342 4.180781 2.479611 2.209946 19 C 2.870603 4.357034 3.939613 3.939577 2.314003 20 H 3.831630 5.406734 4.816266 4.816244 3.158384 21 H 2.339589 3.943046 4.095111 4.095044 2.933221 22 O 3.493283 4.574917 4.338099 2.806576 2.366294 23 O 2.610187 3.946973 2.806571 4.338073 1.428110 16 17 18 19 20 16 H 0.000000 17 C 2.209945 0.000000 18 H 2.371113 1.094366 0.000000 19 C 3.095772 2.313998 3.095786 0.000000 20 H 3.709020 3.158386 3.709049 1.096976 0.000000 21 H 3.879670 2.933207 3.879668 1.102745 1.794860 22 O 3.096169 1.428108 2.038849 1.412353 2.051902 23 O 2.038855 2.366299 3.096204 1.412358 2.051911 21 22 23 21 H 0.000000 22 O 2.074014 0.000000 23 O 2.074010 2.289834 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 -2.018612 0.669797 -0.669529 2 6 0 -0.797411 1.295717 -0.028334 3 6 0 -0.797435 -1.295711 -0.028423 4 6 0 -2.018623 -0.669725 -0.669577 5 1 0 -2.823853 1.275812 -1.076523 6 1 0 -2.823870 -1.275697 -1.076622 7 6 0 -0.701543 0.777257 1.433555 8 1 0 0.207532 1.176775 1.894758 9 1 0 -1.548386 1.168331 2.006180 10 6 0 -0.701557 -0.777353 1.433502 11 1 0 0.207513 -1.176918 1.894672 12 1 0 -1.548408 -1.168449 2.006102 13 1 0 -0.821600 -2.389282 -0.051027 14 1 0 -0.821557 2.389290 -0.050863 15 6 0 0.428314 -0.777299 -0.825200 16 1 0 0.402365 -1.185510 -1.840251 17 6 0 0.428319 0.777339 -0.825161 18 1 0 0.402339 1.185603 -1.840189 19 6 0 2.290164 -0.000007 0.307912 20 1 0 3.358769 -0.000015 0.060041 21 1 0 2.169096 -0.000015 1.403991 22 8 0 1.685662 1.144916 -0.256418 23 8 0 1.685632 -1.144918 -0.256424 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114797 1.1809908 1.0821891 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.814623637250 1.265732721059 -1.265226517161 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 -3.814623637250 1.265732721059 -1.265226517161 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 -3.814623637250 1.265732721059 -1.265226517161 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.814623637250 1.265732721059 -1.265226517161 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.506888255009 2.448550221101 -0.053543569386 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 -1.506888255009 2.448550221101 -0.053543569386 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 -1.506888255009 2.448550221101 -0.053543569386 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.506888255009 2.448550221101 -0.053543569386 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.506933356029 -2.448538991993 -0.053711755011 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 -1.506933356029 -2.448538991993 -0.053711755011 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 -1.506933356029 -2.448538991993 -0.053711755011 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.506933356029 -2.448538991993 -0.053711755011 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.814644293767 -1.265597007917 -1.265317224015 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 C4 Shell 14 SP 3 bf 47 - 50 -3.814644293767 -1.265597007917 -1.265317224015 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 C4 Shell 15 SP 1 bf 51 - 54 -3.814644293767 -1.265597007917 -1.265317224015 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.814644293767 -1.265597007917 -1.265317224015 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.336308657248 2.410935025049 -2.034333714889 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.336308657248 2.410935025049 -2.034333714889 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.336340534072 -2.410718210546 -2.034520797776 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.336340534072 -2.410718210546 -2.034520797776 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.325723939603 1.468802819583 2.709026277293 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 C7 Shell 22 SP 3 bf 66 - 69 -1.325723939603 1.468802819583 2.709026277293 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 C7 Shell 23 SP 1 bf 70 - 73 -1.325723939603 1.468802819583 2.709026277293 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.325723939603 1.468802819583 2.709026277293 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.392178805736 2.223782513286 3.580573638958 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.392178805736 2.223782513286 3.580573638958 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -2.926025325246 2.207825494792 3.791130704136 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -2.926025325246 2.207825494792 3.791130704136 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.325750244349 -1.468984323864 2.708926121808 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 -1.325750244349 -1.468984323864 2.708926121808 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 -1.325750244349 -1.468984323864 2.708926121808 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.325750244349 -1.468984323864 2.708926121808 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.392143130192 -2.224052657606 3.580411122510 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.392143130192 -2.224052657606 3.580411122510 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.926066671616 -2.208048738015 3.790983305498 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.926066671616 -2.208048738015 3.790983305498 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.552598481515 -4.515088691212 -0.096427124519 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -1.552598481515 -4.515088691212 -0.096427124519 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.552517688729 4.515103695067 -0.096117209433 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.552517688729 4.515103695067 -0.096117209433 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 0.809396511136 -1.468882168602 -1.559402073994 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 42 SP 3 bf 108 - 111 0.809396511136 -1.468882168602 -1.559402073994 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 43 SP 1 bf 112 - 115 0.809396511136 -1.468882168602 -1.559402073994 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 0.809396511136 -1.468882168602 -1.559402073994 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.760360047474 -2.240289165561 -3.477570474905 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.760360047474 -2.240289165561 -3.477570474905 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 0.809405808343 1.468957887175 -1.559328374674 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 C17 Shell 48 SP 3 bf 125 - 128 0.809405808343 1.468957887175 -1.559328374674 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 C17 Shell 49 SP 1 bf 129 - 132 0.809405808343 1.468957887175 -1.559328374674 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 0.809405808343 1.468957887175 -1.559328374674 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.760310683645 2.240465034561 -3.477453311885 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.760310683645 2.240465034561 -3.477453311885 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 4.327783035940 -0.000012981973 0.581869283893 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 C19 Shell 54 SP 3 bf 142 - 145 4.327783035940 -0.000012981973 0.581869283893 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 C19 Shell 55 SP 1 bf 146 - 149 4.327783035940 -0.000012981973 0.581869283893 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 4.327783035940 -0.000012981973 0.581869283893 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 6.347153830173 -0.000027995699 0.113460977608 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 6.347153830173 -0.000027995699 0.113460977608 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 4.098997672484 -0.000028111574 2.653158413900 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 4.098997672484 -0.000028111574 2.653158413900 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.185439697642 2.163577872389 -0.484559864679 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 O22 Shell 62 SP 3 bf 161 - 164 3.185439697642 2.163577872389 -0.484559864679 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 O22 Shell 63 SP 1 bf 165 - 168 3.185439697642 2.163577872389 -0.484559864679 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.185439697642 2.163577872389 -0.484559864679 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.185383228890 -2.163581277384 -0.484571203035 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 O23 Shell 66 SP 3 bf 176 - 179 3.185383228890 -2.163581277384 -0.484571203035 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 O23 Shell 67 SP 1 bf 180 - 183 3.185383228890 -2.163581277384 -0.484571203035 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.185383228890 -2.163581277384 -0.484571203035 0.8000000000D+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 676.8653686217 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= 7.26D-04 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=164758057. 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) = -500.584880011 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0092 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= 1.26D-01 8.02D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.82D-02 4.23D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 1.50D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.73D-07 7.20D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.91D-10 1.56D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.17D-13 5.23D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 385 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 -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18258 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50956 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43795 -0.43330 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39496 -0.38605 -0.37601 -0.35193 -0.33598 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29996 -0.26220 -0.26127 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22762 0.23990 0.24676 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31708 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42238 0.48768 0.50029 0.51625 0.53862 Alpha virt. eigenvalues -- 0.55205 0.55505 0.56420 0.59579 0.59597 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64066 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76825 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88027 0.89901 0.91604 0.92073 0.93374 Alpha virt. eigenvalues -- 0.94091 0.94859 0.96365 1.02686 1.03204 Alpha virt. eigenvalues -- 1.08793 1.10653 1.11227 1.16007 1.17477 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25606 1.30467 1.33020 Alpha virt. eigenvalues -- 1.37310 1.39220 1.48518 1.48891 1.53243 Alpha virt. eigenvalues -- 1.58333 1.60902 1.62660 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74332 1.76613 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83547 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02180 2.05146 2.05681 2.07264 2.09645 Alpha virt. eigenvalues -- 2.12499 2.12960 2.18740 2.21056 2.21613 Alpha virt. eigenvalues -- 2.24411 2.26306 2.31060 2.36655 2.37322 Alpha virt. eigenvalues -- 2.39126 2.41230 2.44112 2.46301 2.46841 Alpha virt. eigenvalues -- 2.48833 2.54458 2.57285 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72698 2.77714 Alpha virt. eigenvalues -- 2.82168 2.82567 2.86895 2.89868 2.92681 Alpha virt. eigenvalues -- 2.99070 3.15591 4.01862 4.17455 4.21399 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41458 4.42804 4.56009 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03155 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 1 1 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00008 2 2S 0.00012 0.00007 -0.00009 -0.00022 0.00022 3 2PX 0.00003 0.00001 -0.00002 -0.00007 0.00009 4 2PY 0.00001 -0.00002 0.00005 0.00002 0.00004 5 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 6 3S -0.00106 -0.00032 0.00015 0.00059 0.00006 7 3PX -0.00062 -0.00017 0.00033 0.00023 -0.00018 8 3PY 0.00028 -0.00010 -0.00029 0.00011 -0.00053 9 3PZ -0.00019 -0.00002 0.00014 0.00008 -0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 11 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 12 4ZZ 0.00006 0.00005 -0.00003 -0.00011 0.00012 13 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 14 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00006 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 16 2 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00129 17 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 18 2PX 0.00003 0.00004 0.00000 -0.00008 -0.00023 19 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 21 3S 0.00049 0.00006 -0.00126 0.00329 -0.00682 22 3PX -0.00018 -0.00024 -0.00031 0.00184 -0.00257 23 3PY -0.00019 0.00000 0.00080 -0.00068 0.00225 24 3PZ -0.00001 -0.00026 -0.00064 -0.00045 0.00021 25 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 26 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 27 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 28 4XY 0.00002 0.00002 0.00003 -0.00002 0.00006 29 4XZ 0.00002 -0.00001 -0.00004 0.00006 -0.00006 30 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 32 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 33 2PX -0.00002 0.00005 0.00000 -0.00008 0.00023 34 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 35 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 36 3S -0.00046 0.00018 -0.00126 0.00328 0.00682 37 3PX 0.00011 -0.00028 -0.00031 0.00184 0.00257 38 3PY -0.00019 0.00005 -0.00080 0.00067 0.00225 39 3PZ -0.00006 -0.00025 -0.00064 -0.00045 -0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 41 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 43 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00006 44 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00006 45 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 46 4 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 47 2S -0.00010 0.00010 -0.00009 -0.00022 -0.00022 48 2PX -0.00003 0.00002 -0.00002 -0.00007 -0.00009 49 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 50 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 51 3S 0.00094 -0.00059 0.00015 0.00059 -0.00006 52 3PX 0.00055 -0.00033 0.00033 0.00023 0.00018 53 3PY 0.00029 0.00002 0.00029 -0.00011 -0.00053 54 3PZ 0.00018 -0.00007 0.00014 0.00008 0.00009 55 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 56 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 57 4ZZ -0.00004 0.00006 -0.00003 -0.00011 -0.00012 58 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 59 4XZ 0.00001 0.00000 0.00002 -0.00004 -0.00006 60 4YZ -0.00001 0.00001 0.00000 -0.00006 -0.00003 61 5 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 62 2S -0.00018 -0.00002 0.00018 0.00000 0.00004 63 6 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 64 2S 0.00017 -0.00006 0.00018 0.00000 -0.00004 65 7 C 1S 0.00000 -0.00001 -0.00005 -0.00010 0.00017 66 2S 0.00000 -0.00007 -0.00012 -0.00020 0.00046 67 2PX 0.00005 0.00000 -0.00010 -0.00012 0.00015 68 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 69 2PZ -0.00003 -0.00001 0.00000 0.00015 -0.00026 70 3S -0.00007 0.00039 0.00102 0.00002 -0.00081 71 3PX -0.00017 0.00010 0.00031 0.00055 -0.00164 72 3PY 0.00009 0.00002 0.00011 -0.00016 0.00106 73 3PZ 0.00021 -0.00008 -0.00051 -0.00019 0.00037 74 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 75 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 76 4ZZ 0.00000 -0.00002 0.00000 -0.00006 0.00016 77 4XY 0.00001 0.00000 0.00004 -0.00002 0.00008 78 4XZ -0.00003 -0.00001 0.00002 -0.00005 0.00005 79 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 80 8 H 1S 0.00008 0.00001 -0.00009 -0.00002 0.00019 81 2S -0.00012 -0.00016 -0.00016 -0.00039 0.00046 82 9 H 1S -0.00003 -0.00001 0.00000 0.00003 -0.00009 83 2S -0.00013 0.00001 0.00017 0.00048 -0.00100 84 10 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 85 2S -0.00002 -0.00006 -0.00012 -0.00020 -0.00046 86 2PX -0.00004 0.00001 -0.00010 -0.00012 -0.00015 87 2PY -0.00001 -0.00003 -0.00004 -0.00004 0.00004 88 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 89 3S 0.00017 0.00036 0.00102 0.00002 0.00081 90 3PX 0.00019 0.00005 0.00031 0.00055 0.00164 91 3PY 0.00008 -0.00004 -0.00011 0.00016 0.00106 92 3PZ -0.00023 -0.00002 -0.00051 -0.00019 -0.00037 93 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 94 4YY -0.00002 -0.00001 -0.00006 -0.00010 -0.00014 95 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 96 4XY 0.00001 0.00000 -0.00004 0.00002 0.00008 97 4XZ 0.00002 -0.00002 0.00002 -0.00005 -0.00005 98 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 99 11 H 1S -0.00007 0.00003 -0.00009 -0.00002 -0.00019 100 2S 0.00007 -0.00018 -0.00016 -0.00039 -0.00046 101 12 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 102 2S 0.00013 -0.00003 0.00017 0.00048 0.00100 103 13 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 104 2S -0.00003 0.00002 -0.00026 0.00016 0.00019 105 14 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 106 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 107 15 C 1S -0.00001 0.00000 -0.00016 0.70179 0.70301 108 2S -0.00009 0.00019 -0.00039 0.03509 0.03658 109 2PX -0.00022 0.00023 0.00001 0.00041 0.00030 110 2PY 0.00008 -0.00010 -0.00015 0.00009 -0.00004 111 2PZ -0.00010 0.00009 -0.00001 0.00042 0.00051 112 3S 0.00151 -0.00146 0.00126 -0.01051 -0.02626 113 3PX 0.00118 -0.00083 0.00074 0.00038 0.00034 114 3PY -0.00019 0.00041 0.00050 0.00065 -0.00514 115 3PZ 0.00049 -0.00021 0.00090 -0.00151 -0.00480 116 4XX -0.00016 0.00014 0.00011 -0.00614 -0.00587 117 4YY -0.00009 0.00003 -0.00007 -0.00643 -0.00582 118 4ZZ -0.00004 0.00003 -0.00005 -0.00608 -0.00569 119 4XY 0.00005 -0.00008 0.00003 -0.00006 0.00001 120 4XZ -0.00006 0.00006 0.00014 0.00009 0.00006 121 4YZ 0.00002 -0.00005 0.00001 0.00011 -0.00003 122 16 H 1S -0.00006 0.00009 0.00005 -0.00019 0.00015 123 2S 0.00003 0.00009 0.00025 0.00147 0.00095 124 17 C 1S 0.00001 0.00000 -0.00016 0.70264 -0.70216 125 2S 0.00013 0.00016 -0.00039 0.03513 -0.03654 126 2PX 0.00027 0.00016 0.00001 0.00041 -0.00030 127 2PY 0.00010 0.00008 0.00015 -0.00009 -0.00004 128 2PZ 0.00012 0.00006 -0.00001 0.00042 -0.00051 129 3S -0.00183 -0.00102 0.00126 -0.01054 0.02625 130 3PX -0.00136 -0.00049 0.00074 0.00038 -0.00034 131 3PY -0.00029 -0.00034 -0.00050 -0.00064 -0.00514 132 3PZ -0.00053 -0.00008 0.00090 -0.00152 0.00480 133 4XX 0.00019 0.00009 0.00011 -0.00614 0.00587 134 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00582 135 4ZZ 0.00004 0.00001 -0.00005 -0.00609 0.00569 136 4XY 0.00007 0.00007 -0.00003 0.00006 0.00001 137 4XZ 0.00007 0.00005 0.00014 0.00009 -0.00006 138 4YZ 0.00003 0.00004 -0.00001 -0.00011 -0.00003 139 18 H 1S 0.00008 0.00007 0.00005 -0.00019 -0.00015 140 2S 0.00000 0.00009 0.00025 0.00147 -0.00095 141 19 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 142 2S 0.00005 0.00040 0.04869 -0.00066 0.00000 143 2PX -0.00002 -0.00018 -0.00080 0.00003 0.00000 144 2PY 0.00043 -0.00006 0.00000 0.00000 0.00016 145 2PZ -0.00003 -0.00021 -0.00055 -0.00008 0.00000 146 3S -0.00039 -0.00295 -0.01388 0.00267 0.00000 147 3PX 0.00007 0.00054 0.00080 -0.00169 0.00000 148 3PY -0.00120 0.00016 0.00000 0.00000 0.00002 149 3PZ 0.00009 0.00067 -0.00020 -0.00042 0.00000 150 4XX 0.00001 0.00008 -0.00873 0.00008 0.00000 151 4YY 0.00005 0.00037 -0.00871 -0.00002 0.00000 152 4ZZ 0.00001 0.00008 -0.00878 -0.00010 0.00000 153 4XY -0.00012 0.00002 0.00000 0.00000 -0.00001 154 4XZ 0.00001 0.00008 0.00005 0.00021 0.00000 155 4YZ -0.00015 0.00002 0.00000 0.00000 0.00004 156 20 H 1S 0.00002 0.00017 -0.00018 -0.00001 0.00000 157 2S 0.00002 0.00012 0.00230 0.00035 0.00000 158 21 H 1S 0.00002 0.00013 -0.00003 -0.00017 0.00000 159 2S 0.00001 0.00006 0.00294 -0.00031 0.00000 160 22 O 1S 0.78767 0.60417 -0.00008 -0.00007 0.00019 161 2S 0.02037 0.01569 -0.00003 -0.00010 0.00066 162 2PX -0.00026 -0.00019 -0.00010 0.00009 -0.00006 163 2PY -0.00067 -0.00048 0.00002 -0.00001 -0.00002 164 2PZ 0.00004 0.00005 -0.00006 0.00005 0.00000 165 3S 0.01064 0.00802 0.00133 0.00109 -0.00555 166 3PX -0.00036 -0.00016 0.00062 -0.00055 0.00151 167 3PY -0.00027 -0.00035 0.00027 0.00042 0.00060 168 3PZ -0.00007 -0.00008 0.00032 -0.00027 0.00005 169 4XX -0.00657 -0.00501 -0.00018 -0.00036 0.00054 170 4YY -0.00656 -0.00510 -0.00050 -0.00005 0.00049 171 4ZZ -0.00655 -0.00500 0.00000 -0.00017 0.00042 172 4XY 0.00001 0.00000 0.00016 -0.00008 0.00010 173 4XZ -0.00001 -0.00004 -0.00017 -0.00022 0.00029 174 4YZ 0.00002 0.00002 0.00022 -0.00002 0.00009 175 23 O 1S -0.60417 0.78767 -0.00008 -0.00007 -0.00019 176 2S -0.01560 0.02044 -0.00003 -0.00010 -0.00066 177 2PX 0.00020 -0.00025 -0.00010 0.00009 0.00006 178 2PY -0.00052 0.00064 -0.00002 0.00001 -0.00002 179 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 180 3S -0.00819 0.01051 0.00133 0.00108 0.00555 181 3PX 0.00030 -0.00024 0.00062 -0.00055 -0.00151 182 3PY -0.00017 0.00041 -0.00027 -0.00042 0.00060 183 3PZ 0.00005 -0.00009 0.00032 -0.00027 -0.00005 184 4XX 0.00505 -0.00654 -0.00018 -0.00036 -0.00054 185 4YY 0.00502 -0.00663 -0.00050 -0.00005 -0.00049 186 4ZZ 0.00502 -0.00653 0.00000 -0.00017 -0.00042 187 4XY 0.00001 0.00000 -0.00016 0.00008 0.00010 188 4XZ 0.00000 -0.00004 -0.00017 -0.00022 -0.00029 189 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18258 1 1 C 1S 0.01141 0.01264 0.70175 0.70221 0.00162 2 2S 0.00022 0.00043 0.03482 0.03587 -0.00022 3 2PX 0.00015 -0.00003 0.00027 0.00036 -0.00008 4 2PY -0.00008 0.00001 0.00014 -0.00026 0.00009 5 2PZ 0.00011 -0.00001 0.00012 0.00017 -0.00008 6 3S 0.01249 0.00276 -0.00690 -0.01866 0.00060 7 3PX 0.00641 0.00130 -0.00103 -0.00329 0.00056 8 3PY -0.00241 0.00036 -0.00031 0.00516 -0.00031 9 3PZ 0.00323 0.00066 -0.00048 -0.00161 0.00035 10 4XX -0.00016 -0.00024 -0.00664 -0.00634 -0.00014 11 4YY -0.00016 -0.00015 -0.00657 -0.00611 -0.00010 12 4ZZ -0.00018 -0.00024 -0.00669 -0.00643 -0.00006 13 4XY -0.00012 -0.00016 -0.00011 0.00000 0.00006 14 4XZ 0.00003 -0.00001 0.00005 0.00008 0.00007 15 4YZ -0.00006 -0.00009 -0.00006 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1S 0.53953 140 2S 0.31924 141 19 C 1S 1.99196 142 2S 0.70804 143 2PX 0.72344 144 2PY 0.54088 145 2PZ 0.72449 146 3S 0.44539 147 3PX 0.23830 148 3PY 0.10384 149 3PZ 0.23914 150 4XX 0.01351 151 4YY 0.00486 152 4ZZ 0.01366 153 4XY 0.01897 154 4XZ 0.00674 155 4YZ 0.02048 156 20 H 1S 0.54159 157 2S 0.31468 158 21 H 1S 0.54351 159 2S 0.33701 160 22 O 1S 1.99233 161 2S 0.89296 162 2PX 0.89247 163 2PY 0.95957 164 2PZ 1.06566 165 3S 1.01998 166 3PX 0.48931 167 3PY 0.56353 168 3PZ 0.62279 169 4XX 0.00515 170 4YY -0.00267 171 4ZZ -0.00986 172 4XY 0.00757 173 4XZ 0.00338 174 4YZ 0.00547 175 23 O 1S 1.99233 176 2S 0.89296 177 2PX 0.89247 178 2PY 0.95957 179 2PZ 1.06565 180 3S 1.01998 181 3PX 0.48931 182 3PY 0.56353 183 3PZ 0.62278 184 4XX 0.00515 185 4YY -0.00267 186 4ZZ -0.00986 187 4XY 0.00757 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978406 0.345809 -0.051472 0.654519 0.366283 -0.047069 2 C 0.345809 5.070560 0.009577 -0.051472 -0.041980 0.005506 3 C -0.051472 0.009577 5.070555 0.345812 0.005506 -0.041980 4 C 0.654519 -0.051472 0.345812 4.978400 -0.047069 0.366283 5 H 0.366283 -0.041980 0.005506 -0.047069 0.592957 -0.006582 6 H -0.047069 0.005506 -0.041980 0.366283 -0.006582 0.592958 7 C -0.025716 0.345635 -0.039854 -0.033368 0.003483 -0.000176 8 H 0.005133 -0.033510 0.001503 0.000880 -0.000181 0.000019 9 H -0.004799 -0.030499 0.001613 0.002125 0.000493 -0.000003 10 C -0.033368 -0.039853 0.345635 -0.025715 -0.000176 0.003483 11 H 0.000880 0.001503 -0.033510 0.005133 0.000019 -0.000181 12 H 0.002125 0.001613 -0.030499 -0.004799 -0.000003 0.000493 13 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 14 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 15 C -0.017402 -0.048208 0.347105 -0.033691 0.000008 0.002220 16 H 0.001583 0.003266 -0.063391 0.002429 0.000010 0.000333 17 C -0.033691 0.347104 -0.048207 -0.017402 0.002220 0.000008 18 H 0.002430 -0.063392 0.003266 0.001583 0.000333 0.000010 19 C -0.000127 0.001073 0.001074 -0.000127 0.000001 0.000001 20 H 0.000015 -0.000425 -0.000425 0.000015 0.000000 0.000000 21 H -0.000110 0.002677 0.002677 -0.000110 0.000000 0.000000 22 O 0.002474 -0.045170 -0.001098 0.000846 -0.000051 0.000003 23 O 0.000846 -0.001099 -0.045171 0.002474 0.000003 -0.000051 7 8 9 10 11 12 1 C -0.025716 0.005133 -0.004799 -0.033368 0.000880 0.002125 2 C 0.345635 -0.033510 -0.030499 -0.039853 0.001503 0.001613 3 C -0.039854 0.001503 0.001613 0.345635 -0.033510 -0.030499 4 C -0.033368 0.000880 0.002125 -0.025715 0.005133 -0.004799 5 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 6 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 7 C 5.086303 0.362106 0.368588 0.357690 -0.032811 -0.030335 8 H 0.362106 0.587272 -0.035696 -0.032811 -0.009997 0.004162 9 H 0.368588 -0.035696 0.591207 -0.030335 0.004162 -0.010651 10 C 0.357690 -0.032811 -0.030335 5.086304 0.362106 0.368588 11 H -0.032811 -0.009997 0.004162 0.362106 0.587268 -0.035696 12 H -0.030335 0.004162 -0.010651 0.368588 -0.035696 0.591208 13 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 14 H -0.040577 -0.001201 -0.002393 0.005162 -0.000134 -0.000145 15 C -0.024579 0.002526 0.000201 -0.025784 -0.009893 0.004510 16 H 0.000109 -0.000040 0.000008 0.006120 0.000255 -0.000159 17 C -0.025784 -0.009892 0.004510 -0.024579 0.002526 0.000201 18 H 0.006120 0.000255 -0.000159 0.000109 -0.000040 0.000008 19 C 0.000600 -0.000480 0.000015 0.000600 -0.000480 0.000015 20 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 21 H -0.001135 0.000191 0.000022 -0.001135 0.000191 0.000022 22 O -0.001631 0.009458 0.000157 0.000882 -0.000389 -0.000019 23 O 0.000883 -0.000389 -0.000019 -0.001632 0.009460 0.000158 13 14 15 16 17 18 1 C 0.006776 -0.035311 -0.017402 0.001583 -0.033691 0.002430 2 C -0.000011 0.370090 -0.048208 0.003266 0.347104 -0.063392 3 C 0.370090 -0.000011 0.347105 -0.063391 -0.048207 0.003266 4 C -0.035311 0.006776 -0.033691 0.002429 -0.017402 0.001583 5 H -0.000131 -0.005881 0.000008 0.000010 0.002220 0.000333 6 H -0.005881 -0.000131 0.002220 0.000333 0.000008 0.000010 7 C 0.005162 -0.040577 -0.024579 0.000109 -0.025784 0.006120 8 H -0.000134 -0.001201 0.002526 -0.000040 -0.009892 0.000255 9 H -0.000145 -0.002393 0.000201 0.000008 0.004510 -0.000159 10 C -0.040577 0.005162 -0.025784 0.006120 -0.024579 0.000109 11 H -0.001201 -0.000134 -0.009893 0.000255 0.002526 -0.000040 12 H -0.002393 -0.000145 0.004510 -0.000159 0.000201 0.000008 13 H 0.610100 0.000000 -0.036973 -0.004994 0.005516 -0.000168 14 H 0.000000 0.610100 0.005517 -0.000168 -0.036974 -0.004994 15 C -0.036973 0.005517 4.895978 0.375352 0.330848 -0.036491 16 H -0.004994 -0.000168 0.375352 0.614993 -0.036492 -0.006018 17 C 0.005516 -0.036974 0.330848 -0.036492 4.895973 0.375353 18 H -0.000168 -0.004994 -0.036491 -0.006018 0.375353 0.614992 19 C -0.000360 -0.000360 -0.057775 0.005695 -0.057775 0.005695 20 H -0.000002 -0.000002 0.002833 0.000247 0.002833 0.000247 21 H 0.000073 0.000073 0.002009 -0.000609 0.002008 -0.000609 22 O -0.000074 0.000839 -0.032044 0.002697 0.227058 -0.042460 23 O 0.000839 -0.000074 0.227056 -0.042460 -0.032043 0.002697 19 20 21 22 23 1 C -0.000127 0.000015 -0.000110 0.002474 0.000846 2 C 0.001073 -0.000425 0.002677 -0.045170 -0.001099 3 C 0.001074 -0.000425 0.002677 -0.001098 -0.045171 4 C -0.000127 0.000015 -0.000110 0.000846 0.002474 5 H 0.000001 0.000000 0.000000 -0.000051 0.000003 6 H 0.000001 0.000000 0.000000 0.000003 -0.000051 7 C 0.000600 0.000148 -0.001135 -0.001631 0.000883 8 H -0.000480 0.000119 0.000191 0.009458 -0.000389 9 H 0.000015 -0.000002 0.000022 0.000157 -0.000019 10 C 0.000600 0.000148 -0.001135 0.000882 -0.001632 11 H -0.000480 0.000119 0.000191 -0.000389 0.009460 12 H 0.000015 -0.000002 0.000022 -0.000019 0.000158 13 H -0.000360 -0.000002 0.000073 -0.000074 0.000839 14 H -0.000360 -0.000002 0.000073 0.000839 -0.000074 15 C -0.057775 0.002833 0.002009 -0.032044 0.227056 16 H 0.005695 0.000247 -0.000609 0.002697 -0.042460 17 C -0.057775 0.002833 0.002008 0.227058 -0.032043 18 H 0.005695 0.000247 -0.000609 -0.042460 0.002697 19 C 4.641992 0.373227 0.352780 0.264212 0.264209 20 H 0.373227 0.617839 -0.073472 -0.033592 -0.033592 21 H 0.352780 -0.073472 0.701812 -0.053413 -0.053415 22 O 0.264212 -0.033592 -0.053413 8.257460 -0.048518 23 O 0.264209 -0.033592 -0.053415 -0.048518 8.257469 Mulliken charges: 1 1 C -0.118215 2 C -0.148795 3 C -0.148794 4 C -0.118213 5 H 0.130736 6 H 0.130736 7 C -0.280863 8 H 0.150708 9 H 0.141599 10 C -0.280862 11 H 0.150710 12 H 0.141598 13 H 0.129801 14 H 0.129801 15 C 0.126678 16 H 0.141231 17 C 0.126680 18 H 0.141231 19 C 0.206295 20 H 0.143724 21 H 0.119473 22 O -0.507628 23 O -0.507631 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012521 2 C -0.018994 3 C -0.018993 4 C 0.012523 7 C 0.011444 10 C 0.011446 15 C 0.267908 17 C 0.267911 19 C 0.469492 22 O -0.507628 23 O -0.507631 APT charges: 1 1 C -0.574369 2 C -0.569252 3 C -0.569255 4 C -0.574365 5 H 0.635514 6 H 0.635514 7 C -0.877507 8 H 0.372346 9 H 0.533022 10 C -0.877505 11 H 0.372345 12 H 0.533022 13 H 0.495621 14 H 0.495619 15 C -0.305634 16 H 0.477683 17 C -0.305632 18 H 0.477682 19 C -0.600859 20 H 0.637617 21 H 0.325265 22 O -0.368434 23 O -0.368439 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.061145 2 C -0.073632 3 C -0.073634 4 C 0.061150 7 C 0.027861 10 C 0.027863 15 C 0.172049 17 C 0.172050 19 C 0.362022 22 O -0.368434 23 O -0.368439 Electronic spatial extent (au): = 1323.8287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3961 Y= 0.0000 Z= 0.1074 Tot= 1.4002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4610 YY= -66.6801 ZZ= -63.5025 XY= -0.0001 XZ= 2.2511 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4202 YY= -1.7989 ZZ= 1.3787 XY= -0.0001 XZ= 2.2511 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0207 YYY= 0.0003 ZZZ= -2.8525 XYY= -8.7965 XXY= -0.0002 XXZ= 1.5977 XZZ= 5.9697 YZZ= -0.0001 YYZ= -2.2181 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6737 YYYY= -446.1363 ZZZZ= -383.2231 XXXY= -0.0011 XXXZ= 18.3538 YYYX= -0.0003 YYYZ= 0.0001 ZZZX= -7.7486 ZZZY= 0.0004 XXYY= -234.1593 XXZZ= -209.6002 YYZZ= -135.8008 XXYZ= 0.0002 YYXZ= 4.0970 ZZXY= 0.0003 N-N= 6.768653686217D+02 E-N=-2.518922896296D+03 KE= 4.960157384856D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025954 2 O -19.151826 29.025934 3 O -10.276273 15.888566 4 O -10.237982 15.886702 5 O -10.237798 15.895172 6 O -10.192161 15.895091 7 O -10.192133 15.885742 8 O -10.185323 15.874786 9 O -10.184480 15.888910 10 O -10.182575 15.882785 11 O -10.182393 15.889138 12 O -1.082177 2.272894 13 O -0.991852 2.736010 14 O -0.862674 1.369828 15 O -0.752366 1.586209 16 O -0.749563 1.504879 17 O -0.741184 1.508029 18 O -0.641572 1.710392 19 O -0.618471 1.581001 20 O -0.592236 1.505157 21 O -0.587799 1.480951 22 O -0.527940 1.019402 23 O -0.509556 1.090726 24 O -0.497704 1.537363 25 O -0.485262 1.473048 26 O -0.448351 1.148087 27 O -0.437955 1.530579 28 O -0.433305 1.390724 29 O -0.405299 1.380765 30 O -0.405048 1.341087 31 O -0.394956 1.177245 32 O -0.386052 1.201101 33 O -0.376007 1.489377 34 O -0.351926 1.596018 35 O -0.335978 2.231821 36 O -0.323673 1.653085 37 O -0.307109 1.458602 38 O -0.299961 1.564061 39 O -0.262196 2.082047 40 O -0.261266 1.597219 41 O -0.237740 1.751385 42 V 0.012000 1.420132 43 V 0.081308 0.928671 44 V 0.101523 1.057330 45 V 0.109082 0.991334 46 V 0.130890 1.874932 47 V 0.135913 1.156009 48 V 0.140623 1.546246 49 V 0.144991 1.066018 50 V 0.154702 1.194987 51 V 0.171911 1.351391 52 V 0.173281 1.563357 53 V 0.176099 1.276571 54 V 0.202037 1.723233 55 V 0.205301 1.205806 56 V 0.210661 1.601248 57 V 0.220249 1.666720 58 V 0.223662 1.690859 59 V 0.227622 1.186303 60 V 0.239902 1.564356 61 V 0.246764 1.897411 62 V 0.255220 1.660948 63 V 0.280588 1.671478 64 V 0.317077 2.495965 65 V 0.345307 1.893828 66 V 0.398420 2.188174 67 V 0.422379 2.114811 68 V 0.487680 1.683263 69 V 0.500290 1.875195 70 V 0.516249 1.797059 71 V 0.538622 1.935871 72 V 0.552045 2.649846 73 V 0.555045 2.022760 74 V 0.564203 2.301465 75 V 0.595793 2.315353 76 V 0.595975 2.435891 77 V 0.611268 2.342516 78 V 0.622502 2.207492 79 V 0.635243 2.521451 80 V 0.640663 2.283251 81 V 0.667157 2.358678 82 V 0.675207 2.460640 83 V 0.678646 2.701704 84 V 0.710879 2.371493 85 V 0.711424 2.257632 86 V 0.768248 2.207150 87 V 0.784692 2.153844 88 V 0.807883 2.693054 89 V 0.810954 2.249101 90 V 0.825018 2.395159 91 V 0.831575 2.609334 92 V 0.845345 2.784278 93 V 0.848274 2.793108 94 V 0.852552 2.492445 95 V 0.864612 2.688613 96 V 0.867536 2.607173 97 V 0.880273 2.586406 98 V 0.899006 2.533282 99 V 0.916040 2.689590 100 V 0.920733 2.403156 101 V 0.933743 2.518675 102 V 0.940913 2.862100 103 V 0.948589 2.797676 104 V 0.963654 2.540021 105 V 1.026856 2.599814 106 V 1.032036 2.802208 107 V 1.087932 2.312717 108 V 1.106531 2.872699 109 V 1.112265 3.112640 110 V 1.160069 2.386013 111 V 1.174770 2.557365 112 V 1.198236 2.562475 113 V 1.213521 2.288420 114 V 1.256065 2.482563 115 V 1.304669 2.609087 116 V 1.330202 2.550742 117 V 1.373097 2.938736 118 V 1.392201 2.868306 119 V 1.485185 2.626404 120 V 1.488911 2.678661 121 V 1.532429 2.725605 122 V 1.583326 2.743470 123 V 1.609017 2.758700 124 V 1.626596 2.900211 125 V 1.638743 2.834851 126 V 1.671428 2.897548 127 V 1.699199 2.985520 128 V 1.712275 3.009234 129 V 1.743317 2.988740 130 V 1.766134 3.038612 131 V 1.771447 3.106353 132 V 1.781168 3.047463 133 V 1.835466 3.348048 134 V 1.837231 3.057170 135 V 1.871272 3.326097 136 V 1.905986 3.274558 137 V 1.925458 3.387258 138 V 1.932743 3.290443 139 V 1.997070 3.524668 140 V 2.011353 3.877485 141 V 2.014800 3.693284 142 V 2.021802 3.390617 143 V 2.051457 3.637506 144 V 2.056812 3.502682 145 V 2.072642 3.515836 146 V 2.096451 3.527769 147 V 2.124989 3.542227 148 V 2.129598 3.629613 149 V 2.187397 3.452615 150 V 2.210556 3.741675 151 V 2.216130 3.874099 152 V 2.244106 3.805472 153 V 2.263059 3.675261 154 V 2.310596 3.759591 155 V 2.366547 3.767874 156 V 2.373215 3.814510 157 V 2.391255 3.785456 158 V 2.412304 3.733723 159 V 2.441116 4.009356 160 V 2.463005 3.895713 161 V 2.468409 3.928984 162 V 2.488330 3.944703 163 V 2.544578 3.988175 164 V 2.572847 4.036153 165 V 2.623849 4.313171 166 V 2.669987 4.162891 167 V 2.676447 4.200232 168 V 2.695472 4.183649 169 V 2.706660 4.236150 170 V 2.726978 4.238451 171 V 2.777144 4.474618 172 V 2.821678 4.340389 173 V 2.825674 4.374271 174 V 2.868953 4.648016 175 V 2.898679 4.626136 176 V 2.926808 4.663738 177 V 2.990701 4.591512 178 V 3.155911 5.126496 179 V 4.018617 10.853820 180 V 4.174554 10.154296 181 V 4.213994 10.609829 182 V 4.268059 10.215091 183 V 4.274142 10.388623 184 V 4.414583 10.638168 185 V 4.428035 10.558990 186 V 4.560085 10.554902 187 V 4.564666 10.637037 188 V 4.712800 11.132536 189 V 5.031551 12.107926 Total kinetic energy from orbitals= 4.960157384856D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.483 0.000 142.570 10.746 0.001 114.203 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 0.000069704 0.000046984 0.000038914 2 6 -0.000072128 -0.000032583 -0.000026570 3 6 -0.000071719 0.000033073 -0.000027089 4 6 0.000070159 -0.000046687 0.000038411 5 1 0.000000660 0.000008484 -0.000004689 6 1 0.000000195 -0.000008649 -0.000004302 7 6 -0.000001645 -0.000059479 0.000021787 8 1 -0.000043024 0.000008559 -0.000010405 9 1 0.000009644 0.000010804 0.000020518 10 6 -0.000002874 0.000059513 0.000021902 11 1 -0.000042922 -0.000008713 -0.000010024 12 1 0.000010296 -0.000010811 0.000020190 13 1 0.000000265 0.000012836 0.000003733 14 1 0.000000272 -0.000012795 0.000003683 15 6 0.000055893 -0.000088325 -0.000020320 16 1 0.000018871 0.000014205 0.000027054 17 6 0.000055707 0.000087274 -0.000021288 18 1 0.000019247 -0.000014449 0.000026600 19 6 0.000227137 -0.000001670 0.000203400 20 1 -0.000092447 -0.000000325 -0.000027141 21 1 -0.000058669 0.000000269 -0.000114959 22 8 -0.000076939 0.000089071 -0.000079123 23 8 -0.000075682 -0.000086585 -0.000080284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227137 RMS 0.000057582 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108613 RMS 0.000024595 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00336 0.00348 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04109 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09558 0.09872 0.10192 Eigenvalues --- 0.10741 0.11117 0.11252 0.11538 0.12616 Eigenvalues --- 0.17422 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24770 0.25538 0.26824 Eigenvalues --- 0.27084 0.29636 0.30007 0.31822 0.32073 Eigenvalues --- 0.33358 0.33480 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 RFO step: Lambda=-6.03043724D-07 EMin= 3.35559610D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044093 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R2 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R5 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R6 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R7 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R8 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R11 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R12 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R13 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R14 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R15 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R16 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R17 2.06805 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R18 2.93784 0.00007 0.00000 0.00038 0.00038 2.93822 R19 2.69874 -0.00005 0.00000 -0.00020 -0.00020 2.69854 R20 2.06805 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R21 2.69873 -0.00005 0.00000 -0.00020 -0.00020 2.69854 R22 2.07298 -0.00008 0.00000 -0.00036 -0.00036 2.07262 R23 2.08389 -0.00011 0.00000 -0.00043 -0.00043 2.08345 R24 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R25 2.66897 0.00009 0.00000 0.00039 0.00039 2.66936 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A3 2.16223 0.00000 0.00000 0.00001 0.00001 2.16225 A4 1.88608 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A5 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A6 1.85620 0.00000 0.00000 -0.00009 -0.00009 1.85611 A7 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A8 1.89969 0.00004 0.00000 0.00026 0.00026 1.89995 A9 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A10 1.88608 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A11 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A12 1.85620 0.00000 0.00000 -0.00009 -0.00009 1.85611 A13 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A14 1.89968 0.00004 0.00000 0.00027 0.00027 1.89995 A15 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A16 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A17 2.16223 0.00000 0.00000 0.00001 0.00001 2.16225 A18 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A19 1.90259 -0.00001 0.00000 -0.00009 -0.00009 1.90250 A20 1.90203 0.00001 0.00000 0.00004 0.00004 1.90208 A21 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A22 1.86675 -0.00001 0.00000 -0.00029 -0.00029 1.86646 A23 1.94435 0.00002 0.00000 0.00022 0.00022 1.94456 A24 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A25 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A26 1.90259 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A27 1.90203 0.00001 0.00000 0.00004 0.00004 1.90208 A28 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A29 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A30 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A31 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A32 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A33 1.98789 0.00001 0.00000 0.00037 0.00037 1.98825 A34 1.95307 0.00000 0.00000 -0.00005 -0.00005 1.95302 A35 1.86948 -0.00002 0.00000 -0.00016 -0.00016 1.86932 A36 1.83113 0.00002 0.00000 0.00000 0.00000 1.83113 A37 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A38 1.91031 0.00001 0.00000 -0.00001 -0.00001 1.91030 A39 1.98791 0.00001 0.00000 0.00035 0.00035 1.98825 A40 1.95308 0.00000 0.00000 -0.00005 -0.00005 1.95302 A41 1.83113 0.00002 0.00000 0.00000 0.00000 1.83113 A42 1.86948 -0.00002 0.00000 -0.00015 -0.00015 1.86932 A43 1.90873 0.00006 0.00000 0.00085 0.00085 1.90958 A44 1.90357 -0.00001 0.00000 -0.00015 -0.00015 1.90341 A45 1.90357 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A46 1.92855 -0.00002 0.00000 -0.00017 -0.00017 1.92838 A47 1.92853 -0.00002 0.00000 -0.00016 -0.00016 1.92838 A48 1.89050 0.00000 0.00000 -0.00023 -0.00023 1.89027 A49 1.90425 -0.00002 0.00000 -0.00024 -0.00024 1.90401 A50 1.90425 -0.00002 0.00000 -0.00024 -0.00024 1.90401 D1 -1.00825 -0.00001 0.00000 -0.00002 -0.00002 -1.00827 D2 3.13292 0.00000 0.00000 0.00013 0.00013 3.13305 D3 1.02905 0.00002 0.00000 0.00023 0.00023 1.02928 D4 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11840 D5 -0.02377 0.00000 0.00000 0.00029 0.00029 -0.02348 D6 -2.12764 0.00002 0.00000 0.00040 0.00040 -2.12724 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12613 0.00000 0.00000 0.00016 0.00016 3.12629 D9 -3.12612 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 3.08732 0.00001 0.00000 0.00022 0.00022 3.08754 D12 -1.16423 0.00000 0.00000 -0.00015 -0.00015 -1.16438 D13 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D14 -1.03274 0.00000 0.00000 0.00017 0.00017 -1.03256 D15 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D16 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D17 1.07841 0.00001 0.00000 0.00020 0.00020 1.07862 D18 3.11005 -0.00001 0.00000 -0.00017 -0.00017 3.10988 D19 -1.05256 -0.00001 0.00000 -0.00001 -0.00001 -1.05257 D20 -0.97522 0.00000 0.00000 -0.00012 -0.00012 -0.97534 D21 1.17195 -0.00001 0.00000 -0.00028 -0.00028 1.17167 D22 -3.01933 -0.00002 0.00000 -0.00026 -0.00026 -3.01958 D23 1.05296 -0.00001 0.00000 -0.00006 -0.00006 1.05290 D24 -3.08305 -0.00001 0.00000 -0.00022 -0.00022 -3.08327 D25 -0.99115 -0.00002 0.00000 -0.00019 -0.00019 -0.99134 D26 -3.11040 0.00000 0.00000 -0.00008 -0.00008 -3.11048 D27 -0.96323 0.00000 0.00000 -0.00023 -0.00023 -0.96346 D28 1.12867 -0.00001 0.00000 -0.00021 -0.00021 1.12847 D29 1.00825 0.00001 0.00000 0.00002 0.00002 1.00827 D30 -2.11826 0.00001 0.00000 -0.00014 -0.00014 -2.11840 D31 -3.13292 0.00000 0.00000 -0.00012 -0.00012 -3.13305 D32 0.02376 0.00000 0.00000 -0.00029 -0.00029 0.02348 D33 -1.02904 -0.00002 0.00000 -0.00023 -0.00023 -1.02928 D34 2.12764 -0.00002 0.00000 -0.00040 -0.00040 2.12724 D35 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D36 -3.08731 -0.00001 0.00000 -0.00023 -0.00023 -3.08754 D37 1.16423 0.00000 0.00000 0.00015 0.00015 1.16438 D38 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D39 1.03274 0.00000 0.00000 -0.00018 -0.00018 1.03256 D40 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D41 1.05257 0.00001 0.00000 0.00000 0.00000 1.05257 D42 -1.07841 -0.00001 0.00000 -0.00021 -0.00021 -1.07862 D43 -3.11004 0.00001 0.00000 0.00016 0.00016 -3.10988 D44 -1.17199 0.00001 0.00000 0.00031 0.00031 -1.17167 D45 0.97519 0.00000 0.00000 0.00015 0.00015 0.97534 D46 3.01929 0.00002 0.00000 0.00029 0.00029 3.01958 D47 3.08302 0.00001 0.00000 0.00025 0.00025 3.08327 D48 -1.05298 0.00001 0.00000 0.00009 0.00009 -1.05290 D49 0.99112 0.00002 0.00000 0.00023 0.00023 0.99134 D50 0.96320 0.00000 0.00000 0.00026 0.00026 0.96346 D51 3.11038 0.00000 0.00000 0.00010 0.00010 3.11048 D52 -1.12870 0.00001 0.00000 0.00024 0.00024 -1.12847 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10576 0.00000 0.00000 0.00003 0.00003 2.10580 D55 -2.09986 -0.00001 0.00000 -0.00012 -0.00012 -2.09998 D56 -2.10577 0.00000 0.00000 -0.00003 -0.00003 -2.10580 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 2.07755 -0.00001 0.00000 -0.00015 -0.00015 2.07740 D59 2.09986 0.00001 0.00000 0.00012 0.00012 2.09998 D60 -2.07756 0.00001 0.00000 0.00016 0.00016 -2.07740 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D63 -2.12161 0.00000 0.00000 0.00012 0.00012 -2.12149 D64 2.14040 0.00001 0.00000 0.00032 0.00032 2.14072 D65 2.12166 0.00000 0.00000 -0.00017 -0.00017 2.12149 D66 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D67 -2.02114 0.00001 0.00000 0.00017 0.00017 -2.02097 D68 -2.14034 -0.00001 0.00000 -0.00038 -0.00038 -2.14072 D69 2.02122 -0.00001 0.00000 -0.00024 -0.00024 2.02097 D70 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D71 -1.89027 0.00001 0.00000 0.00108 0.00108 -1.88918 D72 2.27812 0.00000 0.00000 0.00099 0.00099 2.27911 D73 0.19988 0.00000 0.00000 0.00113 0.00113 0.20100 D74 1.89021 -0.00001 0.00000 -0.00102 -0.00102 1.88918 D75 -0.19995 0.00000 0.00000 -0.00106 -0.00106 -0.20100 D76 -2.27818 0.00000 0.00000 -0.00093 -0.00093 -2.27911 D77 2.40364 -0.00002 0.00000 0.00139 0.00139 2.40504 D78 -1.78087 0.00004 0.00000 0.00224 0.00224 -1.77863 D79 0.33390 -0.00001 0.00000 0.00180 0.00180 0.33570 D80 -2.40361 0.00002 0.00000 -0.00143 -0.00143 -2.40504 D81 1.78090 -0.00004 0.00000 -0.00228 -0.00228 1.77863 D82 -0.33387 0.00001 0.00000 -0.00183 -0.00183 -0.33570 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003822 0.001800 NO RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-3.015219D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300033 -0.325067 0.000150 2 6 0 -0.078987 0.300788 0.641302 3 6 0 -0.079000 -2.290526 0.641221 4 6 0 -1.300040 -1.664619 0.000108 5 1 0 -2.105195 0.280963 -0.407005 6 1 0 -2.105208 -2.270615 -0.407085 7 6 0 0.016813 -0.217681 2.103258 8 1 0 0.925738 0.182047 2.564475 9 1 0 -0.829967 0.173510 2.675925 10 6 0 0.016805 -1.772150 2.103209 11 1 0 0.925726 -2.171916 2.564401 12 1 0 -0.829979 -2.163369 2.675852 13 1 0 -0.103189 -3.384083 0.618747 14 1 0 -0.103165 1.394347 0.618897 15 6 0 1.146736 -1.772270 -0.155891 16 1 0 1.120430 -2.180404 -1.170906 17 6 0 1.146744 -0.217431 -0.155842 18 1 0 1.120442 0.190768 -1.170832 19 6 0 3.008279 -0.994895 0.977432 20 1 0 4.076909 -0.994893 0.730510 21 1 0 2.885376 -0.994929 2.073077 22 8 0 2.404291 0.150119 0.412204 23 8 0 2.404279 -2.139868 0.412132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514504 0.000000 3 C 2.401026 2.591315 0.000000 4 C 1.339552 2.401026 1.514504 0.000000 5 H 1.086892 2.281417 3.437558 2.144599 0.000000 6 H 2.144599 3.437558 2.281417 1.086892 2.551578 7 C 2.483682 1.554124 2.538390 2.872450 3.324603 8 H 3.433217 2.173054 3.289684 3.865260 4.245708 9 H 2.762121 2.172524 3.282598 3.280196 3.337995 10 C 2.872450 2.538390 1.554124 2.483682 3.875479 11 H 3.865261 3.289685 2.173054 3.433217 4.902281 12 H 3.280196 3.282598 2.172524 2.762121 4.135812 13 H 3.342556 3.685020 1.094055 2.184427 4.300321 14 H 2.184427 1.094055 3.685020 3.342556 2.510025 15 C 2.847003 2.536825 1.551259 2.454106 3.854073 16 H 3.266847 3.298335 2.175905 2.737879 4.128744 17 C 2.454106 1.551259 2.536825 2.847003 3.299483 18 H 2.737879 2.175905 3.298335 3.266847 3.316067 19 C 4.468255 3.364965 3.364965 4.468255 5.449046 20 H 5.467503 4.354103 4.354103 5.467503 6.414059 21 H 4.718409 3.537839 3.537839 4.718409 5.717036 22 O 3.757340 2.498371 3.489403 4.145499 4.585160 23 O 4.145499 3.489403 2.498370 3.757340 5.183316 6 7 8 9 10 6 H 0.000000 7 C 3.875479 0.000000 8 H 4.902281 1.094828 0.000000 9 H 4.135812 1.094539 1.759259 0.000000 10 C 3.324603 1.554470 2.204045 2.197868 0.000000 11 H 4.245708 2.204044 2.353963 2.931880 1.094828 12 H 3.337995 2.197868 2.931880 2.336879 1.094539 13 H 2.510025 3.499182 4.190684 4.173327 2.194619 14 H 4.300321 2.194619 2.512685 2.500009 3.499182 15 C 3.299483 2.966012 3.356872 3.963912 2.525921 16 H 3.316067 3.973714 4.424042 4.913560 3.479150 17 C 3.854073 2.525921 2.758361 3.475504 2.966012 18 H 4.128744 3.479150 3.740388 4.312995 3.973714 19 C 5.449046 3.289440 2.870693 4.356855 3.289440 20 H 6.414059 4.355786 3.831252 5.406222 4.355786 21 H 5.717036 2.972150 2.338146 3.941123 2.972150 22 O 5.183316 2.948727 2.611400 3.947835 3.500672 23 O 4.585160 3.500672 3.494274 4.575678 2.948727 11 12 13 14 15 11 H 0.000000 12 H 1.759259 0.000000 13 H 2.512685 2.500009 0.000000 14 H 4.190684 4.173327 4.778430 0.000000 15 C 2.758361 3.475504 2.181816 3.491419 0.000000 16 H 3.740388 4.312995 2.479707 4.180840 1.094313 17 C 3.356872 3.963912 3.491419 2.181816 1.554839 18 H 4.424043 4.913560 4.180840 2.479707 2.210048 19 C 2.870693 4.356855 3.939303 3.939303 2.313888 20 H 3.831253 5.406222 4.816009 4.816009 3.158470 21 H 2.338146 3.941123 4.093245 4.093244 2.931796 22 O 3.494275 4.575678 4.338283 2.806806 2.366380 23 O 2.611400 3.947835 2.806806 4.338283 1.428004 16 17 18 19 20 16 H 0.000000 17 C 2.210048 0.000000 18 H 2.371172 1.094313 0.000000 19 C 3.095927 2.313888 3.095927 0.000000 20 H 3.709661 3.158470 3.709661 1.096786 0.000000 21 H 3.878635 2.931795 3.878635 1.102516 1.795059 22 O 3.096106 1.428004 2.038608 1.412566 2.051834 23 O 2.038608 2.366380 3.096107 1.412566 2.051834 21 22 23 21 H 0.000000 22 O 2.073904 0.000000 23 O 2.073904 2.289987 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 -2.018228 0.669776 -0.669952 2 6 0 -0.797403 1.295657 -0.028405 3 6 0 -0.797403 -1.295657 -0.028405 4 6 0 -2.018228 -0.669776 -0.669952 5 1 0 -2.823255 1.275789 -1.077399 6 1 0 -2.823255 -1.275788 -1.077400 7 6 0 -0.702097 0.777234 1.433600 8 1 0 0.206669 1.176981 1.895113 9 1 0 -1.549073 1.168439 2.005967 10 6 0 -0.702097 -0.777235 1.433599 11 1 0 0.206669 -1.176982 1.895113 12 1 0 -1.549074 -1.168440 2.005967 13 1 0 -0.821579 -2.389215 -0.050853 14 1 0 -0.821579 2.389215 -0.050851 15 6 0 0.428601 -0.777419 -0.825117 16 1 0 0.402641 -1.185586 -1.840128 17 6 0 0.428601 0.777420 -0.825117 18 1 0 0.402642 1.185587 -1.840127 19 6 0 2.289755 0.000000 0.308815 20 1 0 3.358468 0.000000 0.062255 21 1 0 2.166479 0.000000 1.404417 22 8 0 1.685953 1.144993 -0.256655 23 8 0 1.685953 -1.144993 -0.256655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111929 1.1809593 1.0822261 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 676.8559170153 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= 7.27D-04 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 0.000014 0.000119 -0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.584880332 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0092 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 0.000000202 -0.000000027 -0.000000632 2 6 0.000000066 -0.000000012 -0.000000147 3 6 0.000000067 -0.000000028 -0.000000140 4 6 0.000000191 0.000000040 -0.000000643 5 1 0.000000391 0.000000000 -0.000000849 6 1 0.000000388 -0.000000001 -0.000000851 7 6 -0.000000507 0.000000117 -0.000000023 8 1 -0.000000414 -0.000000098 0.000000058 9 1 -0.000000602 -0.000000034 -0.000000454 10 6 -0.000000474 -0.000000070 -0.000000042 11 1 -0.000000430 0.000000086 0.000000050 12 1 -0.000000599 0.000000031 -0.000000445 13 1 0.000000054 0.000000006 -0.000000221 14 1 0.000000057 -0.000000009 -0.000000216 15 6 0.000000329 -0.000000192 0.000000040 16 1 0.000000647 0.000000004 0.000000171 17 6 0.000000305 0.000000191 0.000000042 18 1 0.000000648 -0.000000007 0.000000175 19 6 0.000000068 -0.000000008 0.000000769 20 1 0.000000114 0.000000000 0.000001097 21 1 -0.000000601 0.000000000 0.000000839 22 8 0.000000043 0.000000114 0.000000711 23 8 0.000000053 -0.000000104 0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001097 RMS 0.000000379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000054 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.20D-07 DEPred=-3.02D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.72D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00336 0.00348 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02284 0.02450 0.02763 0.03440 Eigenvalues --- 0.03850 0.04036 0.04109 0.04339 0.04516 Eigenvalues --- 0.04587 0.04915 0.05682 0.06117 0.06571 Eigenvalues --- 0.06856 0.06871 0.07966 0.08248 0.08580 Eigenvalues --- 0.08624 0.08874 0.09558 0.09873 0.10191 Eigenvalues --- 0.10741 0.11118 0.11252 0.11538 0.12616 Eigenvalues --- 0.17422 0.18025 0.19608 0.19862 0.22191 Eigenvalues --- 0.23015 0.23848 0.24770 0.25547 0.26824 Eigenvalues --- 0.27085 0.29631 0.30010 0.31822 0.32072 Eigenvalues --- 0.33358 0.33482 0.33693 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34440 0.35087 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00012 -0.00012 Iteration 1 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86200 0.00000 0.00000 0.00000 0.00000 2.86200 R2 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.93687 0.00000 0.00000 0.00000 0.00000 2.93687 R5 2.06746 0.00000 0.00000 0.00000 0.00000 2.06746 R6 2.93146 0.00000 0.00000 0.00000 0.00000 2.93146 R7 2.86200 0.00000 0.00000 0.00000 0.00000 2.86200 R8 2.93687 0.00000 0.00000 0.00000 0.00000 2.93687 R9 2.06746 0.00000 0.00000 0.00000 0.00000 2.06746 R10 2.93146 0.00000 0.00000 0.00000 0.00000 2.93146 R11 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R12 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 R13 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R14 2.93752 0.00000 0.00000 0.00000 0.00000 2.93752 R15 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 R16 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R17 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 R18 2.93822 0.00000 0.00000 0.00000 0.00000 2.93822 R19 2.69854 0.00000 0.00000 0.00000 0.00000 2.69854 R20 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 R21 2.69854 0.00000 0.00000 0.00000 0.00000 2.69854 R22 2.07262 0.00000 0.00000 0.00000 0.00000 2.07263 R23 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 R24 2.66936 0.00000 0.00000 0.00000 0.00000 2.66936 R25 2.66936 0.00000 0.00000 0.00000 0.00000 2.66936 A1 1.99683 0.00000 0.00000 0.00000 0.00000 1.99683 A2 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A3 2.16225 0.00000 0.00000 0.00000 0.00000 2.16225 A4 1.88607 0.00000 0.00000 0.00000 0.00000 1.88607 A5 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A6 1.85611 0.00000 0.00000 0.00000 0.00000 1.85611 A7 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A8 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A9 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A10 1.88607 0.00000 0.00000 0.00000 0.00000 1.88607 A11 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A12 1.85611 0.00000 0.00000 0.00000 0.00000 1.85611 A13 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A14 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A15 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A16 1.99683 0.00000 0.00000 0.00000 0.00000 1.99683 A17 2.16225 0.00000 0.00000 0.00000 0.00000 2.16225 A18 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A19 1.90250 0.00000 0.00000 0.00000 0.00000 1.90250 A20 1.90208 0.00000 0.00000 0.00000 0.00000 1.90208 A21 1.91089 0.00000 0.00000 0.00000 0.00000 1.91089 A22 1.86646 0.00000 0.00000 0.00000 0.00000 1.86646 A23 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A24 1.93630 0.00000 0.00000 0.00000 0.00000 1.93630 A25 1.91089 0.00000 0.00000 0.00000 0.00000 1.91089 A26 1.90250 0.00000 0.00000 0.00000 0.00000 1.90250 A27 1.90208 0.00000 0.00000 0.00000 0.00000 1.90208 A28 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A29 1.93630 0.00000 0.00000 0.00000 0.00000 1.93630 A30 1.86646 0.00000 0.00000 0.00000 0.00000 1.86646 A31 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A32 1.91142 0.00000 0.00000 0.00000 0.00000 1.91142 A33 1.98825 0.00000 0.00000 0.00000 0.00000 1.98825 A34 1.95302 0.00000 0.00000 0.00000 0.00000 1.95302 A35 1.86932 0.00000 0.00000 0.00000 0.00000 1.86932 A36 1.83113 0.00000 0.00000 0.00000 0.00000 1.83113 A37 1.91142 0.00000 0.00000 0.00000 0.00000 1.91142 A38 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A39 1.98825 0.00000 0.00000 0.00000 0.00000 1.98825 A40 1.95302 0.00000 0.00000 0.00000 0.00000 1.95302 A41 1.83113 0.00000 0.00000 0.00000 0.00000 1.83113 A42 1.86932 0.00000 0.00000 0.00000 0.00000 1.86932 A43 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A44 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 A45 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 A46 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A47 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A48 1.89027 0.00000 0.00000 0.00000 0.00000 1.89027 A49 1.90401 0.00000 0.00000 0.00000 0.00000 1.90401 A50 1.90401 0.00000 0.00000 0.00000 0.00000 1.90401 D1 -1.00827 0.00000 0.00000 0.00000 0.00000 -1.00827 D2 3.13305 0.00000 0.00000 0.00000 0.00000 3.13305 D3 1.02928 0.00000 0.00000 0.00000 0.00000 1.02928 D4 2.11840 0.00000 0.00000 0.00000 0.00000 2.11840 D5 -0.02348 0.00000 0.00000 0.00000 0.00000 -0.02348 D6 -2.12724 0.00000 0.00000 0.00000 0.00000 -2.12724 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12629 0.00000 0.00000 0.00000 0.00000 3.12629 D9 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.08754 0.00000 0.00000 0.00000 0.00000 3.08754 D12 -1.16438 0.00000 0.00000 0.00000 0.00000 -1.16438 D13 0.95636 0.00000 0.00000 0.00000 0.00000 0.95636 D14 -1.03256 0.00000 0.00000 0.00000 0.00000 -1.03256 D15 0.99870 0.00000 0.00000 0.00000 0.00000 0.99870 D16 3.11944 0.00000 0.00000 0.00000 0.00000 3.11944 D17 1.07862 0.00000 0.00000 0.00000 0.00000 1.07861 D18 3.10988 0.00000 0.00000 0.00000 0.00000 3.10988 D19 -1.05257 0.00000 0.00000 0.00000 0.00000 -1.05257 D20 -0.97534 0.00000 0.00000 0.00000 0.00000 -0.97534 D21 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D22 -3.01958 0.00000 0.00000 0.00000 0.00000 -3.01958 D23 1.05290 0.00000 0.00000 0.00000 0.00000 1.05290 D24 -3.08327 0.00000 0.00000 0.00000 0.00000 -3.08327 D25 -0.99134 0.00000 0.00000 0.00000 0.00000 -0.99134 D26 -3.11048 0.00000 0.00000 0.00000 0.00000 -3.11048 D27 -0.96346 0.00000 0.00000 0.00000 0.00000 -0.96346 D28 1.12847 0.00000 0.00000 0.00000 0.00000 1.12847 D29 1.00827 0.00000 0.00000 0.00000 0.00000 1.00827 D30 -2.11840 0.00000 0.00000 0.00000 0.00000 -2.11840 D31 -3.13305 0.00000 0.00000 0.00000 0.00000 -3.13305 D32 0.02348 0.00000 0.00000 0.00000 0.00000 0.02348 D33 -1.02928 0.00000 0.00000 0.00000 0.00000 -1.02928 D34 2.12724 0.00000 0.00000 0.00000 0.00000 2.12724 D35 -0.95636 0.00000 0.00000 0.00000 0.00000 -0.95636 D36 -3.08754 0.00000 0.00000 0.00000 0.00000 -3.08754 D37 1.16438 0.00000 0.00000 0.00000 0.00000 1.16438 D38 -3.11944 0.00000 0.00000 0.00000 0.00000 -3.11944 D39 1.03256 0.00000 0.00000 0.00000 0.00000 1.03256 D40 -0.99870 0.00000 0.00000 0.00000 0.00000 -0.99870 D41 1.05257 0.00000 0.00000 0.00000 0.00000 1.05257 D42 -1.07862 0.00000 0.00000 0.00000 0.00000 -1.07861 D43 -3.10988 0.00000 0.00000 0.00000 0.00000 -3.10988 D44 -1.17167 0.00000 0.00000 0.00000 0.00000 -1.17167 D45 0.97534 0.00000 0.00000 0.00000 0.00000 0.97534 D46 3.01958 0.00000 0.00000 0.00000 0.00000 3.01958 D47 3.08327 0.00000 0.00000 0.00000 0.00000 3.08327 D48 -1.05290 0.00000 0.00000 0.00000 0.00000 -1.05290 D49 0.99134 0.00000 0.00000 0.00000 0.00000 0.99134 D50 0.96346 0.00000 0.00000 0.00000 0.00000 0.96346 D51 3.11048 0.00000 0.00000 0.00000 0.00000 3.11048 D52 -1.12847 0.00000 0.00000 0.00000 0.00000 -1.12847 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 D55 -2.09998 0.00000 0.00000 0.00000 0.00000 -2.09998 D56 -2.10580 0.00000 0.00000 0.00000 0.00000 -2.10580 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07740 0.00000 0.00000 0.00000 0.00000 2.07741 D59 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 D60 -2.07740 0.00000 0.00000 0.00000 0.00000 -2.07741 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12149 0.00000 0.00000 0.00000 0.00000 -2.12149 D64 2.14072 0.00000 0.00000 0.00000 0.00000 2.14072 D65 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02097 0.00000 0.00000 0.00000 0.00000 -2.02097 D68 -2.14072 0.00000 0.00000 0.00000 0.00000 -2.14072 D69 2.02097 0.00000 0.00000 0.00000 0.00000 2.02097 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.88918 0.00000 0.00000 0.00000 0.00000 -1.88918 D72 2.27911 0.00000 0.00000 0.00000 0.00000 2.27911 D73 0.20100 0.00000 0.00000 0.00000 0.00000 0.20101 D74 1.88918 0.00000 0.00000 0.00000 0.00000 1.88918 D75 -0.20100 0.00000 0.00000 0.00000 0.00000 -0.20101 D76 -2.27911 0.00000 0.00000 0.00000 0.00000 -2.27911 D77 2.40504 0.00000 0.00000 0.00000 0.00000 2.40504 D78 -1.77863 0.00000 0.00000 0.00000 0.00001 -1.77862 D79 0.33570 0.00000 0.00000 0.00000 0.00000 0.33571 D80 -2.40504 0.00000 0.00000 0.00000 0.00000 -2.40504 D81 1.77863 0.00000 0.00000 0.00000 -0.00001 1.77862 D82 -0.33570 0.00000 0.00000 0.00000 0.00000 -0.33571 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-2.726542D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3396 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5541 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5513 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5541 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5513 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0948 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0945 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5545 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0948 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0945 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0943 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5548 -DE/DX = 0.0 ! ! R19 R(15,23) 1.428 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0943 -DE/DX = 0.0 ! ! R21 R(17,22) 1.428 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0968 -DE/DX = 0.0 ! ! R23 R(19,21) 1.1025 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4126 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4126 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4097 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6968 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8876 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.0636 -DE/DX = 0.0 ! ! A5 A(1,2,14) 112.741 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.3472 -DE/DX = 0.0 ! ! A7 A(7,2,14) 110.7373 -DE/DX = 0.0 ! ! A8 A(7,2,17) 108.859 -DE/DX = 0.0 ! ! A9 A(14,2,17) 109.9287 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.0636 -DE/DX = 0.0 ! ! A11 A(4,3,13) 112.741 -DE/DX = 0.0 ! ! A12 A(4,3,15) 106.3472 -DE/DX = 0.0 ! ! A13 A(10,3,13) 110.7373 -DE/DX = 0.0 ! ! A14 A(10,3,15) 108.859 -DE/DX = 0.0 ! ! A15 A(13,3,15) 109.9287 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4097 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8876 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6968 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.0055 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.9809 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.4861 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.9404 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.4152 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.9415 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.4861 -DE/DX = 0.0 ! ! A26 A(3,10,11) 109.0055 -DE/DX = 0.0 ! ! A27 A(3,10,12) 108.9809 -DE/DX = 0.0 ! ! A28 A(7,10,11) 111.4151 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.9415 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.9404 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.452 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5163 -DE/DX = 0.0 ! ! A33 A(3,15,23) 113.9186 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9001 -DE/DX = 0.0 ! ! A35 A(16,15,23) 107.1043 -DE/DX = 0.0 ! ! A36 A(17,15,23) 104.9161 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.5163 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.452 -DE/DX = 0.0 ! ! A39 A(2,17,22) 113.9186 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9001 -DE/DX = 0.0 ! ! A41 A(15,17,22) 104.9161 -DE/DX = 0.0 ! ! A42 A(18,17,22) 107.1043 -DE/DX = 0.0 ! ! A43 A(20,19,21) 109.4111 -DE/DX = 0.0 ! ! A44 A(20,19,22) 109.0576 -DE/DX = 0.0 ! ! A45 A(20,19,23) 109.0576 -DE/DX = 0.0 ! ! A46 A(21,19,22) 110.4878 -DE/DX = 0.0 ! ! A47 A(21,19,23) 110.4878 -DE/DX = 0.0 ! ! A48 A(22,19,23) 108.3047 -DE/DX = 0.0 ! ! A49 A(17,22,19) 109.0917 -DE/DX = 0.0 ! ! A50 A(15,23,19) 109.0917 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.7695 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.5103 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 58.9733 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.3751 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.3451 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -121.8821 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.1233 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.1233 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 176.9032 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.714 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.7954 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -59.1615 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.2213 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 178.7307 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 61.8001 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 178.1829 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -60.3077 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -55.8831 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 67.1319 -DE/DX = 0.0 ! ! D22 D(1,2,17,22) -173.0095 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 60.3264 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -176.6585 -DE/DX = 0.0 ! ! D25 D(7,2,17,22) -56.7999 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2174 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -55.2023 -DE/DX = 0.0 ! ! D28 D(14,2,17,22) 64.6563 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.7695 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -121.3751 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.5103 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.3451 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -58.9733 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 121.8821 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -54.7954 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -176.9032 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.714 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -178.7307 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 59.1614 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.2213 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 60.3077 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -61.8001 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -178.1829 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -67.1319 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 55.8831 -DE/DX = 0.0 ! ! D46 D(4,3,15,23) 173.0095 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 176.6585 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -60.3265 -DE/DX = 0.0 ! ! D49 D(10,3,15,23) 56.7999 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 55.2023 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2174 -DE/DX = 0.0 ! ! D52 D(13,3,15,23) -64.6563 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 120.6533 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.3202 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -120.6533 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 119.0265 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.3202 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -119.0265 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -121.5526 -DE/DX = 0.0 ! ! D64 D(3,15,17,22) 122.6542 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 121.5526 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D67 D(16,15,17,22) -115.7933 -DE/DX = 0.0 ! ! D68 D(23,15,17,2) -122.6542 -DE/DX = 0.0 ! ! D69 D(23,15,17,18) 115.7933 -DE/DX = 0.0 ! ! D70 D(23,15,17,22) 0.0 -DE/DX = 0.0 ! ! D71 D(3,15,23,19) -108.2422 -DE/DX = 0.0 ! ! D72 D(16,15,23,19) 130.5835 -DE/DX = 0.0 ! ! D73 D(17,15,23,19) 11.5167 -DE/DX = 0.0 ! ! D74 D(2,17,22,19) 108.2422 -DE/DX = 0.0 ! ! D75 D(15,17,22,19) -11.5167 -DE/DX = 0.0 ! ! D76 D(18,17,22,19) -130.5835 -DE/DX = 0.0 ! ! D77 D(20,19,22,17) 137.7985 -DE/DX = 0.0 ! ! D78 D(21,19,22,17) -101.9077 -DE/DX = 0.0 ! ! D79 D(23,19,22,17) 19.2343 -DE/DX = 0.0 ! ! D80 D(20,19,23,15) -137.7985 -DE/DX = 0.0 ! ! D81 D(21,19,23,15) 101.9077 -DE/DX = 0.0 ! ! D82 D(22,19,23,15) -19.2343 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300033 -0.325067 0.000150 2 6 0 -0.078987 0.300788 0.641302 3 6 0 -0.079000 -2.290526 0.641221 4 6 0 -1.300040 -1.664619 0.000108 5 1 0 -2.105195 0.280963 -0.407005 6 1 0 -2.105208 -2.270615 -0.407085 7 6 0 0.016813 -0.217681 2.103258 8 1 0 0.925738 0.182047 2.564475 9 1 0 -0.829967 0.173510 2.675925 10 6 0 0.016805 -1.772150 2.103209 11 1 0 0.925726 -2.171916 2.564401 12 1 0 -0.829979 -2.163369 2.675852 13 1 0 -0.103189 -3.384083 0.618747 14 1 0 -0.103165 1.394347 0.618897 15 6 0 1.146736 -1.772270 -0.155891 16 1 0 1.120430 -2.180404 -1.170906 17 6 0 1.146744 -0.217431 -0.155842 18 1 0 1.120442 0.190768 -1.170832 19 6 0 3.008279 -0.994895 0.977432 20 1 0 4.076909 -0.994893 0.730510 21 1 0 2.885376 -0.994929 2.073077 22 8 0 2.404291 0.150119 0.412204 23 8 0 2.404279 -2.139868 0.412132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514504 0.000000 3 C 2.401026 2.591315 0.000000 4 C 1.339552 2.401026 1.514504 0.000000 5 H 1.086892 2.281417 3.437558 2.144599 0.000000 6 H 2.144599 3.437558 2.281417 1.086892 2.551578 7 C 2.483682 1.554124 2.538390 2.872450 3.324603 8 H 3.433217 2.173054 3.289684 3.865260 4.245708 9 H 2.762121 2.172524 3.282598 3.280196 3.337995 10 C 2.872450 2.538390 1.554124 2.483682 3.875479 11 H 3.865261 3.289685 2.173054 3.433217 4.902281 12 H 3.280196 3.282598 2.172524 2.762121 4.135812 13 H 3.342556 3.685020 1.094055 2.184427 4.300321 14 H 2.184427 1.094055 3.685020 3.342556 2.510025 15 C 2.847003 2.536825 1.551259 2.454106 3.854073 16 H 3.266847 3.298335 2.175905 2.737879 4.128744 17 C 2.454106 1.551259 2.536825 2.847003 3.299483 18 H 2.737879 2.175905 3.298335 3.266847 3.316067 19 C 4.468255 3.364965 3.364965 4.468255 5.449046 20 H 5.467503 4.354103 4.354103 5.467503 6.414059 21 H 4.718409 3.537839 3.537839 4.718409 5.717036 22 O 3.757340 2.498371 3.489403 4.145499 4.585160 23 O 4.145499 3.489403 2.498370 3.757340 5.183316 6 7 8 9 10 6 H 0.000000 7 C 3.875479 0.000000 8 H 4.902281 1.094828 0.000000 9 H 4.135812 1.094539 1.759259 0.000000 10 C 3.324603 1.554470 2.204045 2.197868 0.000000 11 H 4.245708 2.204044 2.353963 2.931880 1.094828 12 H 3.337995 2.197868 2.931880 2.336879 1.094539 13 H 2.510025 3.499182 4.190684 4.173327 2.194619 14 H 4.300321 2.194619 2.512685 2.500009 3.499182 15 C 3.299483 2.966012 3.356872 3.963912 2.525921 16 H 3.316067 3.973714 4.424042 4.913560 3.479150 17 C 3.854073 2.525921 2.758361 3.475504 2.966012 18 H 4.128744 3.479150 3.740388 4.312995 3.973714 19 C 5.449046 3.289440 2.870693 4.356855 3.289440 20 H 6.414059 4.355786 3.831252 5.406222 4.355786 21 H 5.717036 2.972150 2.338146 3.941123 2.972150 22 O 5.183316 2.948727 2.611400 3.947835 3.500672 23 O 4.585160 3.500672 3.494274 4.575678 2.948727 11 12 13 14 15 11 H 0.000000 12 H 1.759259 0.000000 13 H 2.512685 2.500009 0.000000 14 H 4.190684 4.173327 4.778430 0.000000 15 C 2.758361 3.475504 2.181816 3.491419 0.000000 16 H 3.740388 4.312995 2.479707 4.180840 1.094313 17 C 3.356872 3.963912 3.491419 2.181816 1.554839 18 H 4.424043 4.913560 4.180840 2.479707 2.210048 19 C 2.870693 4.356855 3.939303 3.939303 2.313888 20 H 3.831253 5.406222 4.816009 4.816009 3.158470 21 H 2.338146 3.941123 4.093245 4.093244 2.931796 22 O 3.494275 4.575678 4.338283 2.806806 2.366380 23 O 2.611400 3.947835 2.806806 4.338283 1.428004 16 17 18 19 20 16 H 0.000000 17 C 2.210048 0.000000 18 H 2.371172 1.094313 0.000000 19 C 3.095927 2.313888 3.095927 0.000000 20 H 3.709661 3.158470 3.709661 1.096786 0.000000 21 H 3.878635 2.931795 3.878635 1.102516 1.795059 22 O 3.096106 1.428004 2.038608 1.412566 2.051834 23 O 2.038608 2.366380 3.096107 1.412566 2.051834 21 22 23 21 H 0.000000 22 O 2.073904 0.000000 23 O 2.073904 2.289987 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 -2.018228 0.669776 -0.669952 2 6 0 -0.797403 1.295657 -0.028405 3 6 0 -0.797403 -1.295657 -0.028405 4 6 0 -2.018228 -0.669776 -0.669952 5 1 0 -2.823255 1.275789 -1.077399 6 1 0 -2.823255 -1.275788 -1.077400 7 6 0 -0.702097 0.777234 1.433600 8 1 0 0.206669 1.176981 1.895113 9 1 0 -1.549073 1.168439 2.005967 10 6 0 -0.702097 -0.777235 1.433599 11 1 0 0.206669 -1.176982 1.895113 12 1 0 -1.549074 -1.168440 2.005967 13 1 0 -0.821579 -2.389215 -0.050853 14 1 0 -0.821579 2.389215 -0.050851 15 6 0 0.428601 -0.777419 -0.825117 16 1 0 0.402641 -1.185586 -1.840128 17 6 0 0.428601 0.777420 -0.825117 18 1 0 0.402642 1.185587 -1.840127 19 6 0 2.289755 0.000000 0.308815 20 1 0 3.358468 0.000000 0.062255 21 1 0 2.166479 0.000000 1.404417 22 8 0 1.685953 1.144993 -0.256655 23 8 0 1.685953 -1.144993 -0.256655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111929 1.1809593 1.0822261 ********************************************************************** 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 -- -19.15183 -19.15182 -10.27626 -10.23796 -10.23778 Alpha occ. eigenvalues -- -10.19215 -10.19212 -10.18530 -10.18446 -10.18259 Alpha occ. eigenvalues -- -10.18240 -1.08213 -0.99183 -0.86267 -0.75234 Alpha occ. eigenvalues -- -0.74955 -0.74119 -0.64160 -0.61846 -0.59222 Alpha occ. eigenvalues -- -0.58780 -0.52793 -0.50960 -0.49770 -0.48524 Alpha occ. eigenvalues -- -0.44840 -0.43791 -0.43327 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39499 -0.38605 -0.37600 -0.35191 -0.33601 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29993 -0.26217 -0.26129 Alpha occ. eigenvalues -- -0.23775 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10154 0.10907 0.13086 Alpha virt. eigenvalues -- 0.13592 0.14068 0.14497 0.15471 0.17190 Alpha virt. eigenvalues -- 0.17329 0.17612 0.20201 0.20530 0.21063 Alpha virt. eigenvalues -- 0.22032 0.22373 0.22761 0.23991 0.24679 Alpha virt. eigenvalues -- 0.25521 0.28057 0.31703 0.34530 0.39849 Alpha virt. eigenvalues -- 0.42233 0.48771 0.50026 0.51629 0.53852 Alpha virt. eigenvalues -- 0.55201 0.55504 0.56424 0.59580 0.59595 Alpha virt. eigenvalues -- 0.61126 0.62248 0.63527 0.64068 0.66712 Alpha virt. eigenvalues -- 0.67520 0.67869 0.71089 0.71147 0.76826 Alpha virt. eigenvalues -- 0.78473 0.80788 0.81100 0.82511 0.83159 Alpha virt. eigenvalues -- 0.84534 0.84831 0.85260 0.86463 0.86755 Alpha virt. eigenvalues -- 0.88024 0.89908 0.91606 0.92078 0.93394 Alpha virt. eigenvalues -- 0.94095 0.94860 0.96370 1.02698 1.03193 Alpha virt. eigenvalues -- 1.08791 1.10643 1.11230 1.16023 1.17466 Alpha virt. eigenvalues -- 1.19815 1.21359 1.25612 1.30460 1.33024 Alpha virt. eigenvalues -- 1.37327 1.39216 1.48498 1.48901 1.53236 Alpha virt. eigenvalues -- 1.58344 1.60906 1.62633 1.63878 1.67131 Alpha virt. eigenvalues -- 1.69919 1.71228 1.74339 1.76609 1.77147 Alpha virt. eigenvalues -- 1.78111 1.83560 1.83722 1.87128 1.90588 Alpha virt. eigenvalues -- 1.92553 1.93272 1.99704 2.01113 2.01488 Alpha virt. eigenvalues -- 2.02190 2.05141 2.05687 2.07273 2.09667 Alpha virt. eigenvalues -- 2.12509 2.12973 2.18748 2.21057 2.21596 Alpha virt. eigenvalues -- 2.24421 2.26297 2.31052 2.36653 2.37330 Alpha virt. eigenvalues -- 2.39138 2.41215 2.44107 2.46294 2.46847 Alpha virt. eigenvalues -- 2.48834 2.54470 2.57273 2.62367 2.66996 Alpha virt. eigenvalues -- 2.67638 2.69541 2.70678 2.72705 2.77722 Alpha virt. eigenvalues -- 2.82121 2.82561 2.86898 2.89875 2.92694 Alpha virt. eigenvalues -- 2.99066 3.15561 4.01839 4.17454 4.21417 Alpha virt. eigenvalues -- 4.26813 4.27420 4.41466 4.42806 4.56023 Alpha virt. eigenvalues -- 4.56463 4.71279 5.03152 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15182 -10.27626 -10.23796 -10.23778 1 1 C 1S 0.00002 0.00002 -0.00003 -0.00009 0.00008 2 2S 0.00011 0.00009 -0.00009 -0.00022 0.00022 3 2PX 0.00003 0.00002 -0.00002 -0.00007 0.00009 4 2PY 0.00001 -0.00001 0.00005 0.00002 0.00004 5 2PZ 0.00001 0.00000 0.00002 -0.00002 0.00011 6 3S -0.00101 -0.00046 0.00015 0.00059 0.00006 7 3PX -0.00059 -0.00025 0.00033 0.00023 -0.00018 8 3PY 0.00029 -0.00006 -0.00029 0.00011 -0.00053 9 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 11 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 12 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 13 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 14 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00006 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 16 2 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 17 2S 0.00001 0.00004 0.00020 -0.00023 0.00056 18 2PX 0.00003 0.00005 0.00000 -0.00008 -0.00023 19 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 21 3S 0.00048 0.00012 -0.00126 0.00329 -0.00681 22 3PX -0.00015 -0.00026 -0.00031 0.00184 -0.00257 23 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 24 3PZ 0.00003 -0.00026 -0.00064 -0.00045 0.00021 25 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 26 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 27 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 28 4XY 0.00002 0.00003 0.00003 -0.00002 0.00006 29 4XZ 0.00002 0.00000 -0.00004 0.00006 -0.00006 30 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 32 2S -0.00001 0.00004 0.00020 -0.00023 -0.00056 33 2PX -0.00003 0.00005 0.00000 -0.00008 0.00023 34 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 35 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 36 3S -0.00048 0.00012 -0.00126 0.00329 0.00681 37 3PX 0.00015 -0.00026 -0.00031 0.00184 0.00257 38 3PY -0.00019 0.00002 -0.00080 0.00067 0.00225 39 3PZ -0.00003 -0.00026 -0.00064 -0.00045 -0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 41 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 43 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00006 44 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00006 45 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 46 4 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 47 2S 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0.53029 100 2S 0.31903 101 12 H 1S 0.53166 102 2S 0.32673 103 13 H 1S 0.53499 104 2S 0.33523 105 14 H 1S 0.53499 106 2S 0.33523 107 15 C 1S 1.99264 108 2S 0.69814 109 2PX 0.60440 110 2PY 0.70699 111 2PZ 0.71234 112 3S 0.48231 113 3PX 0.13468 114 3PY 0.23689 115 3PZ 0.25909 116 4XX 0.00561 117 4YY -0.00071 118 4ZZ 0.00762 119 4XY 0.01050 120 4XZ 0.01486 121 4YZ 0.00796 122 16 H 1S 0.53954 123 2S 0.31922 124 17 C 1S 1.99264 125 2S 0.69814 126 2PX 0.60440 127 2PY 0.70699 128 2PZ 0.71234 129 3S 0.48231 130 3PX 0.13468 131 3PY 0.23689 132 3PZ 0.25909 133 4XX 0.00561 134 4YY -0.00071 135 4ZZ 0.00762 136 4XY 0.01050 137 4XZ 0.01486 138 4YZ 0.00796 139 18 H 1S 0.53954 140 2S 0.31922 141 19 C 1S 1.99196 142 2S 0.70809 143 2PX 0.72366 144 2PY 0.54077 145 2PZ 0.72437 146 3S 0.44542 147 3PX 0.23851 148 3PY 0.10394 149 3PZ 0.23890 150 4XX 0.01353 151 4YY 0.00484 152 4ZZ 0.01366 153 4XY 0.01893 154 4XZ 0.00673 155 4YZ 0.02049 156 20 H 1S 0.54163 157 2S 0.31451 158 21 H 1S 0.54357 159 2S 0.33685 160 22 O 1S 1.99233 161 2S 0.89298 162 2PX 0.89254 163 2PY 0.95957 164 2PZ 1.06551 165 3S 1.02004 166 3PX 0.48940 167 3PY 0.56358 168 3PZ 0.62268 169 4XX 0.00514 170 4YY -0.00268 171 4ZZ -0.00985 172 4XY 0.00757 173 4XZ 0.00338 174 4YZ 0.00547 175 23 O 1S 1.99233 176 2S 0.89298 177 2PX 0.89254 178 2PY 0.95957 179 2PZ 1.06551 180 3S 1.02004 181 3PX 0.48940 182 3PY 0.56358 183 3PZ 0.62268 184 4XX 0.00514 185 4YY -0.00268 186 4ZZ -0.00985 187 4XY 0.00757 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978411 0.345798 -0.051470 0.654515 0.366287 -0.047069 2 C 0.345798 5.070660 0.009561 -0.051470 -0.041993 0.005508 3 C -0.051470 0.009561 5.070660 0.345798 0.005508 -0.041993 4 C 0.654515 -0.051470 0.345798 4.978411 -0.047069 0.366287 5 H 0.366287 -0.041993 0.005508 -0.047069 0.592977 -0.006582 6 H -0.047069 0.005508 -0.041993 0.366287 -0.006582 0.592977 7 C -0.025719 0.345646 -0.039849 -0.033381 0.003486 -0.000176 8 H 0.005136 -0.033523 0.001505 0.000880 -0.000181 0.000019 9 H -0.004804 -0.030480 0.001614 0.002124 0.000493 -0.000003 10 C -0.033381 -0.039849 0.345646 -0.025719 -0.000176 0.003486 11 H 0.000880 0.001505 -0.033523 0.005136 0.000019 -0.000181 12 H 0.002124 0.001614 -0.030480 -0.004804 -0.000003 0.000493 13 H 0.006780 -0.000012 0.370085 -0.035313 -0.000131 -0.005886 14 H -0.035313 0.370085 -0.000012 0.006780 -0.005886 -0.000131 15 C -0.017404 -0.048233 0.347046 -0.033691 0.000008 0.002220 16 H 0.001582 0.003268 -0.063381 0.002425 0.000010 0.000334 17 C -0.033691 0.347046 -0.048233 -0.017404 0.002220 0.000008 18 H 0.002425 -0.063381 0.003268 0.001582 0.000334 0.000010 19 C -0.000127 0.001061 0.001061 -0.000127 0.000001 0.000001 20 H 0.000015 -0.000425 -0.000425 0.000015 0.000000 0.000000 21 H -0.000111 0.002688 0.002688 -0.000111 0.000000 0.000000 22 O 0.002474 -0.045146 -0.001098 0.000846 -0.000051 0.000003 23 O 0.000846 -0.001098 -0.045146 0.002474 0.000003 -0.000051 7 8 9 10 11 12 1 C -0.025719 0.005136 -0.004804 -0.033381 0.000880 0.002124 2 C 0.345646 -0.033523 -0.030480 -0.039849 0.001505 0.001614 3 C -0.039849 0.001505 0.001614 0.345646 -0.033523 -0.030480 4 C -0.033381 0.000880 0.002124 -0.025719 0.005136 -0.004804 5 H 0.003486 -0.000181 0.000493 -0.000176 0.000019 -0.000003 6 H -0.000176 0.000019 -0.000003 0.003486 -0.000181 0.000493 7 C 5.086286 0.362099 0.368597 0.357693 -0.032817 -0.030334 8 H 0.362099 0.587362 -0.035721 -0.032817 -0.010003 0.004163 9 H 0.368597 -0.035721 0.591193 -0.030334 0.004163 -0.010649 10 C 0.357693 -0.032817 -0.030334 5.086286 0.362099 0.368597 11 H -0.032817 -0.010003 0.004163 0.362099 0.587362 -0.035721 12 H -0.030334 0.004163 -0.010649 0.368597 -0.035721 0.591193 13 H 0.005163 -0.000134 -0.000145 -0.040582 -0.001201 -0.002393 14 H -0.040582 -0.001201 -0.002393 0.005163 -0.000134 -0.000145 15 C -0.024561 0.002525 0.000200 -0.025771 -0.009880 0.004507 16 H 0.000109 -0.000040 0.000008 0.006115 0.000254 -0.000159 17 C -0.025771 -0.009880 0.004507 -0.024561 0.002525 0.000200 18 H 0.006115 0.000254 -0.000159 0.000109 -0.000040 0.000008 19 C 0.000595 -0.000483 0.000016 0.000595 -0.000483 0.000016 20 H 0.000148 0.000120 -0.000002 0.000148 0.000120 -0.000002 21 H -0.001138 0.000190 0.000023 -0.001138 0.000190 0.000023 22 O -0.001615 0.009442 0.000156 0.000880 -0.000387 -0.000019 23 O 0.000880 -0.000387 -0.000019 -0.001615 0.009442 0.000156 13 14 15 16 17 18 1 C 0.006780 -0.035313 -0.017404 0.001582 -0.033691 0.002425 2 C -0.000012 0.370085 -0.048233 0.003268 0.347046 -0.063381 3 C 0.370085 -0.000012 0.347046 -0.063381 -0.048233 0.003268 4 C -0.035313 0.006780 -0.033691 0.002425 -0.017404 0.001582 5 H -0.000131 -0.005886 0.000008 0.000010 0.002220 0.000334 6 H -0.005886 -0.000131 0.002220 0.000334 0.000008 0.000010 7 C 0.005163 -0.040582 -0.024561 0.000109 -0.025771 0.006115 8 H -0.000134 -0.001201 0.002525 -0.000040 -0.009880 0.000254 9 H -0.000145 -0.002393 0.000200 0.000008 0.004507 -0.000159 10 C -0.040582 0.005163 -0.025771 0.006115 -0.024561 0.000109 11 H -0.001201 -0.000134 -0.009880 0.000254 0.002525 -0.000040 12 H -0.002393 -0.000145 0.004507 -0.000159 0.000200 0.000008 13 H 0.610124 0.000000 -0.036974 -0.004990 0.005516 -0.000168 14 H 0.000000 0.610124 0.005516 -0.000168 -0.036974 -0.004990 15 C -0.036974 0.005516 4.896001 0.375366 0.330852 -0.036463 16 H -0.004990 -0.000168 0.375366 0.614949 -0.036463 -0.006020 17 C 0.005516 -0.036974 0.330852 -0.036463 4.896001 0.375366 18 H -0.000168 -0.004990 -0.036463 -0.006020 0.375366 0.614949 19 C -0.000360 -0.000360 -0.057808 0.005703 -0.057808 0.005703 20 H -0.000002 -0.000002 0.002845 0.000244 0.002845 0.000244 21 H 0.000073 0.000073 0.001995 -0.000609 0.001995 -0.000609 22 O -0.000074 0.000841 -0.032059 0.002699 0.227093 -0.042473 23 O 0.000841 -0.000074 0.227093 -0.042473 -0.032059 0.002699 19 20 21 22 23 1 C -0.000127 0.000015 -0.000111 0.002474 0.000846 2 C 0.001061 -0.000425 0.002688 -0.045146 -0.001098 3 C 0.001061 -0.000425 0.002688 -0.001098 -0.045146 4 C -0.000127 0.000015 -0.000111 0.000846 0.002474 5 H 0.000001 0.000000 0.000000 -0.000051 0.000003 6 H 0.000001 0.000000 0.000000 0.000003 -0.000051 7 C 0.000595 0.000148 -0.001138 -0.001615 0.000880 8 H -0.000483 0.000120 0.000190 0.009442 -0.000387 9 H 0.000016 -0.000002 0.000023 0.000156 -0.000019 10 C 0.000595 0.000148 -0.001138 0.000880 -0.001615 11 H -0.000483 0.000120 0.000190 -0.000387 0.009442 12 H 0.000016 -0.000002 0.000023 -0.000019 0.000156 13 H -0.000360 -0.000002 0.000073 -0.000074 0.000841 14 H -0.000360 -0.000002 0.000073 0.000841 -0.000074 15 C -0.057808 0.002845 0.001995 -0.032059 0.227093 16 H 0.005703 0.000244 -0.000609 0.002699 -0.042473 17 C -0.057808 0.002845 0.001995 0.227093 -0.032059 18 H 0.005703 0.000244 -0.000609 -0.042473 0.002699 19 C 4.642231 0.373259 0.352764 0.264174 0.264174 20 H 0.373259 0.617442 -0.073347 -0.033553 -0.033553 21 H 0.352764 -0.073347 0.701678 -0.053448 -0.053448 22 O 0.264174 -0.033553 -0.053448 8.257494 -0.048525 23 O 0.264174 -0.033553 -0.053448 -0.048525 8.257494 Mulliken charges: 1 1 C -0.118184 2 C -0.148827 3 C -0.148827 4 C -0.118184 5 H 0.130726 6 H 0.130726 7 C -0.280874 8 H 0.150677 9 H 0.141615 10 C -0.280874 11 H 0.150677 12 H 0.141615 13 H 0.129787 14 H 0.129787 15 C 0.126670 16 H 0.141236 17 C 0.126670 18 H 0.141236 19 C 0.206202 20 H 0.143867 21 H 0.119580 22 O -0.507652 23 O -0.507652 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012542 2 C -0.019040 3 C -0.019040 4 C 0.012542 7 C 0.011418 10 C 0.011418 15 C 0.267906 17 C 0.267906 19 C 0.469650 22 O -0.507652 23 O -0.507652 Electronic spatial extent (au): = 1323.8393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3956 Y= 0.0000 Z= 0.1103 Tot= 1.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4624 YY= -66.6807 ZZ= -63.4998 XY= 0.0000 XZ= 2.2560 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4186 YY= -1.7997 ZZ= 1.3812 XY= 0.0000 XZ= 2.2560 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0437 YYY= 0.0000 ZZZ= -2.8510 XYY= -8.7963 XXY= 0.0000 XXZ= 1.6088 XZZ= 5.9668 YZZ= 0.0000 YYZ= -2.2166 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5361 YYYY= -446.1532 ZZZZ= -383.3005 XXXY= 0.0000 XXXZ= 18.3785 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7460 ZZZY= 0.0000 XXYY= -234.1535 XXZZ= -209.5873 YYZZ= -135.8078 XXYZ= 0.0000 YYXZ= 4.0984 ZZXY= 0.0000 N-N= 6.768559170153D+02 E-N=-2.518904716236D+03 KE= 4.960161257582D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151827 29.025957 2 O -19.151823 29.025938 3 O -10.276258 15.888564 4 O -10.237959 15.886705 5 O -10.237775 15.895168 6 O -10.192149 15.895090 7 O -10.192121 15.885741 8 O -10.185304 15.874786 9 O -10.184461 15.888908 10 O -10.182587 15.882783 11 O -10.182405 15.889135 12 O -1.082126 2.272838 13 O -0.991835 2.735950 14 O -0.862667 1.369784 15 O -0.752343 1.585625 16 O -0.749552 1.504823 17 O -0.741189 1.508556 18 O -0.641599 1.710426 19 O -0.618458 1.580705 20 O -0.592217 1.505163 21 O -0.587802 1.481308 22 O -0.527930 1.019403 23 O -0.509604 1.090678 24 O -0.497700 1.537140 25 O -0.485244 1.473075 26 O -0.448399 1.148177 27 O -0.437912 1.530786 28 O -0.433268 1.390471 29 O -0.405301 1.380412 30 O -0.405036 1.341375 31 O -0.394994 1.177455 32 O -0.386054 1.201112 33 O -0.376000 1.489556 34 O -0.351913 1.595806 35 O -0.336013 2.229920 36 O -0.323671 1.654324 37 O -0.307109 1.458615 38 O -0.299934 1.564457 39 O -0.262174 2.082210 40 O -0.261293 1.599009 41 O -0.237749 1.750129 42 V 0.012005 1.420240 43 V 0.081309 0.928778 44 V 0.101542 1.056721 45 V 0.109073 0.991111 46 V 0.130865 1.876023 47 V 0.135916 1.153808 48 V 0.140679 1.547610 49 V 0.144974 1.064916 50 V 0.154714 1.195165 51 V 0.171898 1.351285 52 V 0.173293 1.565324 53 V 0.176117 1.276361 54 V 0.202008 1.727128 55 V 0.205301 1.205666 56 V 0.210627 1.599544 57 V 0.220321 1.668886 58 V 0.223731 1.688752 59 V 0.227606 1.186369 60 V 0.239911 1.565200 61 V 0.246789 1.894430 62 V 0.255209 1.660459 63 V 0.280571 1.671643 64 V 0.317033 2.497168 65 V 0.345304 1.893779 66 V 0.398486 2.188236 67 V 0.422332 2.113829 68 V 0.487707 1.683041 69 V 0.500256 1.875731 70 V 0.516295 1.797289 71 V 0.538518 1.936413 72 V 0.552011 2.649015 73 V 0.555045 2.022639 74 V 0.564244 2.299717 75 V 0.595801 2.315337 76 V 0.595946 2.436529 77 V 0.611258 2.341770 78 V 0.622480 2.206837 79 V 0.635268 2.521293 80 V 0.640681 2.283193 81 V 0.667122 2.359619 82 V 0.675198 2.460464 83 V 0.678694 2.701863 84 V 0.710885 2.371367 85 V 0.711471 2.257965 86 V 0.768257 2.208852 87 V 0.784735 2.153234 88 V 0.807884 2.693046 89 V 0.811000 2.247726 90 V 0.825111 2.396209 91 V 0.831586 2.609563 92 V 0.845335 2.782397 93 V 0.848315 2.794743 94 V 0.852600 2.491911 95 V 0.864626 2.688682 96 V 0.867552 2.607187 97 V 0.880245 2.586476 98 V 0.899078 2.533511 99 V 0.916059 2.689716 100 V 0.920780 2.403060 101 V 0.933937 2.519815 102 V 0.940951 2.863588 103 V 0.948596 2.797725 104 V 0.963695 2.539144 105 V 1.026980 2.599242 106 V 1.031927 2.801868 107 V 1.087907 2.312977 108 V 1.106428 2.873568 109 V 1.112304 3.113055 110 V 1.160234 2.385499 111 V 1.174656 2.557845 112 V 1.198150 2.562779 113 V 1.213586 2.288278 114 V 1.256119 2.482534 115 V 1.304596 2.609477 116 V 1.330238 2.550857 117 V 1.373269 2.938162 118 V 1.392158 2.867548 119 V 1.484983 2.626377 120 V 1.489014 2.678733 121 V 1.532357 2.725488 122 V 1.583436 2.743414 123 V 1.609058 2.758946 124 V 1.626331 2.899078 125 V 1.638778 2.834839 126 V 1.671314 2.897791 127 V 1.699193 2.985486 128 V 1.712282 3.008948 129 V 1.743387 2.988991 130 V 1.766087 3.037501 131 V 1.771467 3.107624 132 V 1.781110 3.047532 133 V 1.835600 3.349039 134 V 1.837223 3.057210 135 V 1.871276 3.325281 136 V 1.905880 3.274275 137 V 1.925528 3.387050 138 V 1.932719 3.290193 139 V 1.997043 3.530146 140 V 2.011131 3.871653 141 V 2.014884 3.693021 142 V 2.021899 3.390689 143 V 2.051413 3.636810 144 V 2.056873 3.503462 145 V 2.072731 3.515967 146 V 2.096673 3.527802 147 V 2.125094 3.542876 148 V 2.129727 3.630459 149 V 2.187477 3.452395 150 V 2.210567 3.741749 151 V 2.215956 3.873179 152 V 2.244206 3.803582 153 V 2.262967 3.676622 154 V 2.310519 3.759799 155 V 2.366535 3.767640 156 V 2.373296 3.814685 157 V 2.391382 3.785822 158 V 2.412146 3.733251 159 V 2.441074 4.009551 160 V 2.462944 3.894369 161 V 2.468473 3.930565 162 V 2.488340 3.944561 163 V 2.544698 3.988227 164 V 2.572727 4.036427 165 V 2.623667 4.312825 166 V 2.669965 4.162785 167 V 2.676378 4.200042 168 V 2.695410 4.183504 169 V 2.706776 4.236081 170 V 2.727045 4.238475 171 V 2.777219 4.474761 172 V 2.821210 4.339828 173 V 2.825607 4.374084 174 V 2.868981 4.648334 175 V 2.898746 4.626099 176 V 2.926941 4.663930 177 V 2.990657 4.591216 178 V 3.155609 5.126334 179 V 4.018394 10.853097 180 V 4.174543 10.154123 181 V 4.214171 10.610041 182 V 4.268126 10.215590 183 V 4.274203 10.388249 184 V 4.414658 10.638429 185 V 4.428060 10.558817 186 V 4.560227 10.555397 187 V 4.564629 10.636645 188 V 4.712788 11.132671 189 V 5.031518 12.107978 Total kinetic energy from orbitals= 4.960161257582D+02 1\1\GINC-CX1-141-12-1\FOpt\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\08-Mar- 2018\0\\# opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivity g fprint integral=grid=ultrafine pop=full\\Title Card Required\\0,1\C,-1 .3000328827,-0.3250667155,0.0001500941\C,-0.0789868193,0.3007882004,0. 6413019932\C,-0.0789997677,-2.2905263734,0.641220687\C,-1.3000395713,- 1.6646190501,0.0001080821\H,-2.1051953186,0.2809627365,-0.4070053841\H ,-2.1052080565,-2.2706149425,-0.4070853901\C,0.0168130226,-0.217680685 9,2.1032577107\H,0.925737743,0.1820470402,2.5644750071\H,-0.8299669572 ,0.1735104829,2.6759250876\C,0.0168051025,-1.7721503846,2.1032089803\H ,0.925725737,-2.1719161672,2.5644013839\H,-0.8299790173,-2.1633688542, 2.6758515652\H,-0.1031888312,-3.3840832195,0.6187473999\H,-0.103164993 4,1.394346692,0.618897415\C,1.1467360996,-1.7722697021,-0.1558911614\H ,1.1204300868,-2.1804043565,-1.1709058031\C,1.1467438848,-0.2174306697 ,-0.1558424461\H,1.1204418663,0.1907678732,-1.1708315037\C,3.008279464 8,-0.9948949977,0.9774323307\H,4.0769087687,-0.9948926463,0.7305099117 \H,2.8853756398,-0.9949286519,2.0730768705\O,2.4042908787,0.150119207, 0.4122038935\O,2.4042793507,-2.1398677849,0.4121322759\\Version=ES64L- G09RevD.01\State=1-A\HF=-500.5848803\RMSD=3.016e-09\RMSF=3.787e-07\Dip ole=-0.5490689,0.0000016,0.0435724\Quadrupole=0.312321,-1.3380342,1.02 57133,-0.0000614,1.6775148,-0.0000824\PG=C01 [X(C9H12O2)]\\@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 1 hours 6 minutes 13.9 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Mar 8 16:25:09 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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; 1/10=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,-1.3000328827,-0.3250667155,0.0001500941 C,0,-0.0789868193,0.3007882004,0.6413019932 C,0,-0.0789997677,-2.2905263734,0.641220687 C,0,-1.3000395713,-1.6646190501,0.0001080821 H,0,-2.1051953186,0.2809627365,-0.4070053841 H,0,-2.1052080565,-2.2706149425,-0.4070853901 C,0,0.0168130226,-0.2176806859,2.1032577107 H,0,0.925737743,0.1820470402,2.5644750071 H,0,-0.8299669572,0.1735104829,2.6759250876 C,0,0.0168051025,-1.7721503846,2.1032089803 H,0,0.925725737,-2.1719161672,2.5644013839 H,0,-0.8299790173,-2.1633688542,2.6758515652 H,0,-0.1031888312,-3.3840832195,0.6187473999 H,0,-0.1031649934,1.394346692,0.618897415 C,0,1.1467360996,-1.7722697021,-0.1558911614 H,0,1.1204300868,-2.1804043565,-1.1709058031 C,0,1.1467438848,-0.2174306697,-0.1558424461 H,0,1.1204418663,0.1907678732,-1.1708315037 C,0,3.0082794648,-0.9948949977,0.9774323307 H,0,4.0769087687,-0.9948926463,0.7305099117 H,0,2.8853756398,-0.9949286519,2.0730768705 O,0,2.4042908787,0.150119207,0.4122038935 O,0,2.4042793507,-2.1398677849,0.4121322759 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3396 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5541 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5513 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5145 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5541 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5513 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0948 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5545 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0948 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0943 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5548 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.428 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0943 calculate D2E/DX2 analytically ! ! R21 R(17,22) 1.428 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.0968 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.1025 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4126 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.4126 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4097 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6968 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8876 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.0636 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 112.741 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 106.3472 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 110.7373 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 108.859 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 109.9287 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 108.0636 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 112.741 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 106.3472 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 110.7373 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 108.859 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 109.9287 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4097 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8876 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.6968 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.0055 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.9809 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.4861 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.9404 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.4152 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.9415 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.4861 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 109.0055 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 108.9809 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 111.4151 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.9415 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.9404 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.452 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.5163 calculate D2E/DX2 analytically ! ! A33 A(3,15,23) 113.9186 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9001 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 107.1043 calculate D2E/DX2 analytically ! ! A36 A(17,15,23) 104.9161 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.5163 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.452 calculate D2E/DX2 analytically ! ! A39 A(2,17,22) 113.9186 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.9001 calculate D2E/DX2 analytically ! ! A41 A(15,17,22) 104.9161 calculate D2E/DX2 analytically ! ! A42 A(18,17,22) 107.1043 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 109.4111 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 109.0576 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 109.0576 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 110.4878 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 110.4878 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 108.3047 calculate D2E/DX2 analytically ! ! A49 A(17,22,19) 109.0917 calculate D2E/DX2 analytically ! ! A50 A(15,23,19) 109.0917 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.7695 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.5103 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 58.9733 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.3751 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -1.3451 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -121.8821 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.1233 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.1233 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 176.9032 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -66.714 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 54.7954 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -59.1615 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 57.2213 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 178.7307 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 61.8001 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 178.1829 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -60.3077 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -55.8831 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 67.1319 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,22) -173.0095 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 60.3264 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -176.6585 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,22) -56.7999 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.2174 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -55.2023 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,22) 64.6563 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 57.7695 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -121.3751 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -179.5103 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 1.3451 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -58.9733 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 121.8821 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -54.7954 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -176.9032 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 66.714 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) -178.7307 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 59.1614 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -57.2213 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 60.3077 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -61.8001 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -178.1829 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -67.1319 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 55.8831 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,23) 173.0095 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 176.6585 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -60.3265 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,23) 56.7999 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 55.2023 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.2174 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,23) -64.6563 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 120.6533 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.3202 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -120.6533 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 119.0265 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.3202 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -119.0265 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -121.5526 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,22) 122.6542 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 121.5526 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,22) -115.7933 calculate D2E/DX2 analytically ! ! D68 D(23,15,17,2) -122.6542 calculate D2E/DX2 analytically ! ! D69 D(23,15,17,18) 115.7933 calculate D2E/DX2 analytically ! ! D70 D(23,15,17,22) 0.0 calculate D2E/DX2 analytically ! ! D71 D(3,15,23,19) -108.2422 calculate D2E/DX2 analytically ! ! D72 D(16,15,23,19) 130.5835 calculate D2E/DX2 analytically ! ! D73 D(17,15,23,19) 11.5167 calculate D2E/DX2 analytically ! ! D74 D(2,17,22,19) 108.2422 calculate D2E/DX2 analytically ! ! D75 D(15,17,22,19) -11.5167 calculate D2E/DX2 analytically ! ! D76 D(18,17,22,19) -130.5835 calculate D2E/DX2 analytically ! ! D77 D(20,19,22,17) 137.7985 calculate D2E/DX2 analytically ! ! D78 D(21,19,22,17) -101.9077 calculate D2E/DX2 analytically ! ! D79 D(23,19,22,17) 19.2343 calculate D2E/DX2 analytically ! ! D80 D(20,19,23,15) -137.7985 calculate D2E/DX2 analytically ! ! D81 D(21,19,23,15) 101.9077 calculate D2E/DX2 analytically ! ! D82 D(22,19,23,15) -19.2343 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300033 -0.325067 0.000150 2 6 0 -0.078987 0.300788 0.641302 3 6 0 -0.079000 -2.290526 0.641221 4 6 0 -1.300040 -1.664619 0.000108 5 1 0 -2.105195 0.280963 -0.407005 6 1 0 -2.105208 -2.270615 -0.407085 7 6 0 0.016813 -0.217681 2.103258 8 1 0 0.925738 0.182047 2.564475 9 1 0 -0.829967 0.173510 2.675925 10 6 0 0.016805 -1.772150 2.103209 11 1 0 0.925726 -2.171916 2.564401 12 1 0 -0.829979 -2.163369 2.675852 13 1 0 -0.103189 -3.384083 0.618747 14 1 0 -0.103165 1.394347 0.618897 15 6 0 1.146736 -1.772270 -0.155891 16 1 0 1.120430 -2.180404 -1.170906 17 6 0 1.146744 -0.217431 -0.155842 18 1 0 1.120442 0.190768 -1.170832 19 6 0 3.008279 -0.994895 0.977432 20 1 0 4.076909 -0.994893 0.730510 21 1 0 2.885376 -0.994929 2.073077 22 8 0 2.404291 0.150119 0.412204 23 8 0 2.404279 -2.139868 0.412132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514504 0.000000 3 C 2.401026 2.591315 0.000000 4 C 1.339552 2.401026 1.514504 0.000000 5 H 1.086892 2.281417 3.437558 2.144599 0.000000 6 H 2.144599 3.437558 2.281417 1.086892 2.551578 7 C 2.483682 1.554124 2.538390 2.872450 3.324603 8 H 3.433217 2.173054 3.289684 3.865260 4.245708 9 H 2.762121 2.172524 3.282598 3.280196 3.337995 10 C 2.872450 2.538390 1.554124 2.483682 3.875479 11 H 3.865261 3.289685 2.173054 3.433217 4.902281 12 H 3.280196 3.282598 2.172524 2.762121 4.135812 13 H 3.342556 3.685020 1.094055 2.184427 4.300321 14 H 2.184427 1.094055 3.685020 3.342556 2.510025 15 C 2.847003 2.536825 1.551259 2.454106 3.854073 16 H 3.266847 3.298335 2.175905 2.737879 4.128744 17 C 2.454106 1.551259 2.536825 2.847003 3.299483 18 H 2.737879 2.175905 3.298335 3.266847 3.316067 19 C 4.468255 3.364965 3.364965 4.468255 5.449046 20 H 5.467503 4.354103 4.354103 5.467503 6.414059 21 H 4.718409 3.537839 3.537839 4.718409 5.717036 22 O 3.757340 2.498371 3.489403 4.145499 4.585160 23 O 4.145499 3.489403 2.498370 3.757340 5.183316 6 7 8 9 10 6 H 0.000000 7 C 3.875479 0.000000 8 H 4.902281 1.094828 0.000000 9 H 4.135812 1.094539 1.759259 0.000000 10 C 3.324603 1.554470 2.204045 2.197868 0.000000 11 H 4.245708 2.204044 2.353963 2.931880 1.094828 12 H 3.337995 2.197868 2.931880 2.336879 1.094539 13 H 2.510025 3.499182 4.190684 4.173327 2.194619 14 H 4.300321 2.194619 2.512685 2.500009 3.499182 15 C 3.299483 2.966012 3.356872 3.963912 2.525921 16 H 3.316067 3.973714 4.424042 4.913560 3.479150 17 C 3.854073 2.525921 2.758361 3.475504 2.966012 18 H 4.128744 3.479150 3.740388 4.312995 3.973714 19 C 5.449046 3.289440 2.870693 4.356855 3.289440 20 H 6.414059 4.355786 3.831252 5.406222 4.355786 21 H 5.717036 2.972150 2.338146 3.941123 2.972150 22 O 5.183316 2.948727 2.611400 3.947835 3.500672 23 O 4.585160 3.500672 3.494274 4.575678 2.948727 11 12 13 14 15 11 H 0.000000 12 H 1.759259 0.000000 13 H 2.512685 2.500009 0.000000 14 H 4.190684 4.173327 4.778430 0.000000 15 C 2.758361 3.475504 2.181816 3.491419 0.000000 16 H 3.740388 4.312995 2.479707 4.180840 1.094313 17 C 3.356872 3.963912 3.491419 2.181816 1.554839 18 H 4.424043 4.913560 4.180840 2.479707 2.210048 19 C 2.870693 4.356855 3.939303 3.939303 2.313888 20 H 3.831253 5.406222 4.816009 4.816009 3.158470 21 H 2.338146 3.941123 4.093245 4.093244 2.931796 22 O 3.494275 4.575678 4.338283 2.806806 2.366380 23 O 2.611400 3.947835 2.806806 4.338283 1.428004 16 17 18 19 20 16 H 0.000000 17 C 2.210048 0.000000 18 H 2.371172 1.094313 0.000000 19 C 3.095927 2.313888 3.095927 0.000000 20 H 3.709661 3.158470 3.709661 1.096786 0.000000 21 H 3.878635 2.931795 3.878635 1.102516 1.795059 22 O 3.096106 1.428004 2.038608 1.412566 2.051834 23 O 2.038608 2.366380 3.096107 1.412566 2.051834 21 22 23 21 H 0.000000 22 O 2.073904 0.000000 23 O 2.073904 2.289987 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 -2.018228 0.669776 -0.669952 2 6 0 -0.797403 1.295657 -0.028405 3 6 0 -0.797403 -1.295657 -0.028405 4 6 0 -2.018228 -0.669776 -0.669952 5 1 0 -2.823255 1.275789 -1.077399 6 1 0 -2.823255 -1.275788 -1.077400 7 6 0 -0.702097 0.777234 1.433600 8 1 0 0.206669 1.176981 1.895113 9 1 0 -1.549073 1.168439 2.005967 10 6 0 -0.702097 -0.777235 1.433599 11 1 0 0.206669 -1.176982 1.895113 12 1 0 -1.549074 -1.168440 2.005967 13 1 0 -0.821579 -2.389215 -0.050853 14 1 0 -0.821579 2.389215 -0.050851 15 6 0 0.428601 -0.777419 -0.825117 16 1 0 0.402641 -1.185586 -1.840128 17 6 0 0.428601 0.777420 -0.825117 18 1 0 0.402642 1.185587 -1.840127 19 6 0 2.289755 0.000000 0.308815 20 1 0 3.358468 0.000000 0.062255 21 1 0 2.166479 0.000000 1.404417 22 8 0 1.685953 1.144993 -0.256655 23 8 0 1.685953 -1.144993 -0.256655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111929 1.1809593 1.0822261 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.813898554686 1.265694048037 -1.266024963771 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 -3.813898554686 1.265694048037 -1.266024963771 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 -3.813898554686 1.265694048037 -1.266024963771 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.813898554686 1.265694048037 -1.266024963771 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.506873305283 2.448437547703 -0.053676774062 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 -1.506873305283 2.448437547703 -0.053676774062 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 -1.506873305283 2.448437547703 -0.053676774062 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.506873305283 2.448437547703 -0.053676774062 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.506873573231 -2.448437323378 -0.053678022926 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 -1.506873573231 -2.448437323378 -0.053678022926 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 -1.506873573231 -2.448437323378 -0.053678022926 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.506873573231 -2.448437323378 -0.053678022926 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.813898683775 -1.265693006211 -1.266025574641 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 C4 Shell 14 SP 3 bf 47 - 50 -3.813898683775 -1.265693006211 -1.266025574641 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 C4 Shell 15 SP 1 bf 51 - 54 -3.813898683775 -1.265693006211 -1.266025574641 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.813898683775 -1.265693006211 -1.266025574641 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.335179330766 2.410892275627 -2.035989598678 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.335179330766 2.410892275627 -2.035989598678 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.335179571978 -2.410890746905 -2.035990727398 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.335179571978 -2.410890746905 -2.035990727398 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.326771186745 1.468760218434 2.709110959785 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 C7 Shell 22 SP 3 bf 66 - 69 -1.326771186745 1.468760218434 2.709110959785 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 C7 Shell 23 SP 1 bf 70 - 73 -1.326771186745 1.468760218434 2.709110959785 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.326771186745 1.468760218434 2.709110959785 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.390547813381 2.224171761373 3.581245053023 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.390547813381 2.224171761373 3.581245053023 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -2.927324489278 2.208030163650 3.790729000774 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -2.927324489278 2.208030163650 3.790729000774 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.326771635834 -1.468761795516 2.709110292297 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 -1.326771635834 -1.468761795516 2.709110292297 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 -1.326771635834 -1.468761795516 2.709110292297 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.326771635834 -1.468761795516 2.709110292297 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.390547109443 -2.224174029816 3.581244363918 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.390547109443 -2.224174029816 3.581244363918 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.927325454594 -2.208031791338 3.790727497272 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.927325454594 -2.208031791338 3.790727497272 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.552559663379 -4.514961819728 -0.096097584437 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -1.552559663379 -4.514961819728 -0.096097584437 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.552559243695 4.514962062816 -0.096095120955 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.552559243695 4.514962062816 -0.096095120955 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 0.809938087186 -1.469109580213 -1.559244927016 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 42 SP 3 bf 108 - 111 0.809938087186 -1.469109580213 -1.559244927016 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 43 SP 1 bf 112 - 115 0.809938087186 -1.469109580213 -1.559244927016 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 0.809938087186 -1.469109580213 -1.559244927016 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.760882089785 -2.240432241479 -3.477337386328 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.760882089785 -2.240432241479 -3.477337386328 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 0.809938278127 1.469110373321 -1.559244310020 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 C17 Shell 48 SP 3 bf 125 - 128 0.809938278127 1.469110373321 -1.559244310020 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 C17 Shell 49 SP 1 bf 129 - 132 0.809938278127 1.469110373321 -1.559244310020 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 0.809938278127 1.469110373321 -1.559244310020 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.760882204840 2.240433888798 -3.477336431545 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.760882204840 2.240433888798 -3.477336431545 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 4.327010507259 -0.000000249918 0.583574838498 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 C19 Shell 54 SP 3 bf 142 - 145 4.327010507259 -0.000000249918 0.583574838498 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 C19 Shell 55 SP 1 bf 146 - 149 4.327010507259 -0.000000249918 0.583574838498 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 4.327010507259 -0.000000249918 0.583574838498 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 6.346585567978 -0.000000348109 0.117644878811 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 6.346585567978 -0.000000348109 0.117644878811 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 4.094052853154 -0.000000558958 2.653963969261 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 4.094052853154 -0.000000558958 2.653963969261 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.185989606296 2.163724131781 -0.485006983114 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 O22 Shell 62 SP 3 bf 161 - 164 3.185989606296 2.163724131781 -0.485006983114 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 O22 Shell 63 SP 1 bf 165 - 168 3.185989606296 2.163724131781 -0.485006983114 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.185989606296 2.163724131781 -0.485006983114 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.185989208329 -2.163724132966 -0.485007644709 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 O23 Shell 66 SP 3 bf 176 - 179 3.185989208329 -2.163724132966 -0.485007644709 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 O23 Shell 67 SP 1 bf 180 - 183 3.185989208329 -2.163724132966 -0.485007644709 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.185989208329 -2.163724132966 -0.485007644709 0.8000000000D+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 676.8559170153 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= 7.27D-04 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=164758057. 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) = -500.584880332 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0092 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= 7.58D+01 3.96D+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= 1.31D+01 8.22D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.10D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.96D-13 5.35D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 87.53 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 -- -19.15183 -19.15182 -10.27626 -10.23796 -10.23778 Alpha occ. eigenvalues -- -10.19215 -10.19212 -10.18530 -10.18446 -10.18259 Alpha occ. eigenvalues -- -10.18240 -1.08213 -0.99183 -0.86267 -0.75234 Alpha occ. eigenvalues -- -0.74955 -0.74119 -0.64160 -0.61846 -0.59222 Alpha occ. eigenvalues -- -0.58780 -0.52793 -0.50960 -0.49770 -0.48524 Alpha occ. eigenvalues -- -0.44840 -0.43791 -0.43327 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39499 -0.38605 -0.37600 -0.35191 -0.33601 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29993 -0.26217 -0.26129 Alpha occ. eigenvalues -- -0.23775 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10154 0.10907 0.13086 Alpha virt. eigenvalues -- 0.13592 0.14068 0.14497 0.15471 0.17190 Alpha virt. eigenvalues -- 0.17329 0.17612 0.20201 0.20530 0.21063 Alpha virt. eigenvalues -- 0.22032 0.22373 0.22761 0.23991 0.24679 Alpha virt. eigenvalues -- 0.25521 0.28057 0.31703 0.34530 0.39849 Alpha virt. eigenvalues -- 0.42233 0.48771 0.50026 0.51629 0.53852 Alpha virt. eigenvalues -- 0.55201 0.55504 0.56424 0.59580 0.59595 Alpha virt. eigenvalues -- 0.61126 0.62248 0.63527 0.64068 0.66712 Alpha virt. eigenvalues -- 0.67520 0.67869 0.71089 0.71147 0.76826 Alpha virt. eigenvalues -- 0.78474 0.80788 0.81100 0.82511 0.83159 Alpha virt. eigenvalues -- 0.84534 0.84831 0.85260 0.86463 0.86755 Alpha virt. eigenvalues -- 0.88024 0.89908 0.91606 0.92078 0.93394 Alpha virt. eigenvalues -- 0.94095 0.94860 0.96370 1.02698 1.03193 Alpha virt. eigenvalues -- 1.08791 1.10643 1.11230 1.16023 1.17466 Alpha virt. eigenvalues -- 1.19815 1.21359 1.25612 1.30460 1.33024 Alpha virt. eigenvalues -- 1.37327 1.39216 1.48498 1.48901 1.53236 Alpha virt. eigenvalues -- 1.58344 1.60906 1.62633 1.63878 1.67131 Alpha virt. eigenvalues -- 1.69919 1.71228 1.74339 1.76609 1.77147 Alpha virt. eigenvalues -- 1.78111 1.83560 1.83722 1.87128 1.90588 Alpha virt. eigenvalues -- 1.92553 1.93272 1.99704 2.01113 2.01488 Alpha virt. eigenvalues -- 2.02190 2.05141 2.05687 2.07273 2.09667 Alpha virt. eigenvalues -- 2.12509 2.12973 2.18748 2.21057 2.21596 Alpha virt. eigenvalues -- 2.24421 2.26297 2.31052 2.36653 2.37330 Alpha virt. eigenvalues -- 2.39138 2.41215 2.44107 2.46294 2.46847 Alpha virt. eigenvalues -- 2.48834 2.54470 2.57273 2.62367 2.66996 Alpha virt. eigenvalues -- 2.67638 2.69541 2.70678 2.72705 2.77722 Alpha virt. eigenvalues -- 2.82121 2.82561 2.86898 2.89875 2.92694 Alpha virt. eigenvalues -- 2.99066 3.15561 4.01839 4.17454 4.21417 Alpha virt. eigenvalues -- 4.26813 4.27420 4.41466 4.42806 4.56023 Alpha virt. eigenvalues -- 4.56463 4.71279 5.03152 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15182 -10.27626 -10.23796 -10.23778 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 0.00008 2 2S -0.00011 0.00009 -0.00009 -0.00022 0.00022 3 2PX -0.00003 0.00002 -0.00002 -0.00007 0.00009 4 2PY -0.00001 -0.00001 0.00005 0.00002 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 0.00011 6 3S 0.00101 -0.00046 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0.00000 -0.00602 0.00000 -0.00003 -0.00032 181 3PX -0.00121 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02572 0.00000 -0.00009 0.00006 183 3PZ 0.00000 0.00000 0.00028 0.00000 0.00000 184 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 187 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00072 172 4XY 0.00000 0.00151 173 4XZ 0.00000 0.00000 0.00050 174 4YZ 0.00000 0.00000 0.00000 0.00134 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07574 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04131 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04182 181 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 182 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00042 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49704 177 2PX 0.00000 0.60704 178 2PY 0.00000 0.00000 0.66111 179 2PZ 0.00000 0.00000 0.00000 0.76255 180 3S 0.45749 0.00000 0.00000 0.00000 0.78387 181 3PX 0.00000 0.18553 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21357 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.25779 0.00000 184 4XX -0.00060 0.00000 0.00000 0.00000 -0.00173 185 4YY -0.00479 0.00000 0.00000 0.00000 -0.01357 186 4ZZ -0.00476 0.00000 0.00000 0.00000 -0.00710 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23655 182 3PY 0.00000 0.27757 183 3PZ 0.00000 0.00000 0.35368 184 4XX 0.00000 0.00000 0.00000 0.00107 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00280 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00072 187 4XY 0.00000 0.00151 188 4XZ 0.00000 0.00000 0.00050 189 4YZ 0.00000 0.00000 0.00000 0.00134 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68834 4 2PY 0.76738 5 2PZ 0.60149 6 3S 0.52875 7 3PX 0.24982 8 3PY 0.19744 9 3PZ 0.37917 10 4XX 0.00054 11 4YY 0.00282 12 4ZZ -0.01855 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00742 16 2 C 1S 1.99295 17 2S 0.68123 18 2PX 0.68964 19 2PY 0.72282 20 2PZ 0.68570 21 3S 0.59378 22 3PX 0.22734 23 3PY 0.29306 24 3PZ 0.23821 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00443 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 31 3 C 1S 1.99295 32 2S 0.68123 33 2PX 0.68964 34 2PY 0.72282 35 2PZ 0.68570 36 3S 0.59378 37 3PX 0.22734 38 3PY 0.29306 39 3PZ 0.23821 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00443 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99207 47 2S 0.70481 48 2PX 0.68834 49 2PY 0.76738 50 2PZ 0.60149 51 3S 0.52875 52 3PX 0.24982 53 3PY 0.19744 54 3PZ 0.37917 55 4XX 0.00054 56 4YY 0.00282 57 4ZZ -0.01855 58 4XY 0.01249 59 4XZ 0.00419 60 4YZ 0.00742 61 5 H 1S 0.53036 62 2S 0.33892 63 6 H 1S 0.53036 64 2S 0.33892 65 7 C 1S 1.99223 66 2S 0.68035 67 2PX 0.72682 68 2PY 0.68424 69 2PZ 0.68603 70 3S 0.59555 71 3PX 0.33937 72 3PY 0.27159 73 3PZ 0.27921 74 4XX 0.00594 75 4YY -0.00231 76 4ZZ -0.00199 77 4XY 0.00707 78 4XZ 0.00964 79 4YZ 0.00715 80 8 H 1S 0.53029 81 2S 0.31903 82 9 H 1S 0.53166 83 2S 0.32673 84 10 C 1S 1.99223 85 2S 0.68035 86 2PX 0.72682 87 2PY 0.68424 88 2PZ 0.68603 89 3S 0.59555 90 3PX 0.33937 91 3PY 0.27159 92 3PZ 0.27921 93 4XX 0.00594 94 4YY -0.00231 95 4ZZ -0.00199 96 4XY 0.00707 97 4XZ 0.00964 98 4YZ 0.00715 99 11 H 1S 0.53029 100 2S 0.31903 101 12 H 1S 0.53166 102 2S 0.32673 103 13 H 1S 0.53499 104 2S 0.33523 105 14 H 1S 0.53499 106 2S 0.33523 107 15 C 1S 1.99264 108 2S 0.69814 109 2PX 0.60440 110 2PY 0.70699 111 2PZ 0.71234 112 3S 0.48231 113 3PX 0.13468 114 3PY 0.23689 115 3PZ 0.25909 116 4XX 0.00561 117 4YY -0.00071 118 4ZZ 0.00762 119 4XY 0.01050 120 4XZ 0.01486 121 4YZ 0.00796 122 16 H 1S 0.53954 123 2S 0.31922 124 17 C 1S 1.99264 125 2S 0.69814 126 2PX 0.60440 127 2PY 0.70699 128 2PZ 0.71234 129 3S 0.48231 130 3PX 0.13468 131 3PY 0.23689 132 3PZ 0.25909 133 4XX 0.00561 134 4YY -0.00071 135 4ZZ 0.00762 136 4XY 0.01050 137 4XZ 0.01486 138 4YZ 0.00796 139 18 H 1S 0.53954 140 2S 0.31922 141 19 C 1S 1.99196 142 2S 0.70809 143 2PX 0.72366 144 2PY 0.54077 145 2PZ 0.72437 146 3S 0.44542 147 3PX 0.23851 148 3PY 0.10394 149 3PZ 0.23890 150 4XX 0.01353 151 4YY 0.00484 152 4ZZ 0.01366 153 4XY 0.01893 154 4XZ 0.00673 155 4YZ 0.02049 156 20 H 1S 0.54163 157 2S 0.31451 158 21 H 1S 0.54357 159 2S 0.33685 160 22 O 1S 1.99233 161 2S 0.89298 162 2PX 0.89254 163 2PY 0.95957 164 2PZ 1.06551 165 3S 1.02004 166 3PX 0.48940 167 3PY 0.56358 168 3PZ 0.62268 169 4XX 0.00514 170 4YY -0.00268 171 4ZZ -0.00985 172 4XY 0.00757 173 4XZ 0.00338 174 4YZ 0.00547 175 23 O 1S 1.99233 176 2S 0.89298 177 2PX 0.89254 178 2PY 0.95957 179 2PZ 1.06551 180 3S 1.02004 181 3PX 0.48940 182 3PY 0.56358 183 3PZ 0.62268 184 4XX 0.00514 185 4YY -0.00268 186 4ZZ -0.00985 187 4XY 0.00757 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978411 0.345798 -0.051470 0.654515 0.366287 -0.047069 2 C 0.345798 5.070660 0.009561 -0.051470 -0.041993 0.005508 3 C -0.051470 0.009561 5.070660 0.345798 0.005508 -0.041993 4 C 0.654515 -0.051470 0.345798 4.978411 -0.047069 0.366287 5 H 0.366287 -0.041993 0.005508 -0.047069 0.592977 -0.006582 6 H -0.047069 0.005508 -0.041993 0.366287 -0.006582 0.592977 7 C -0.025719 0.345646 -0.039849 -0.033381 0.003486 -0.000176 8 H 0.005136 -0.033523 0.001505 0.000880 -0.000181 0.000019 9 H -0.004804 -0.030480 0.001614 0.002124 0.000493 -0.000003 10 C -0.033381 -0.039849 0.345646 -0.025719 -0.000176 0.003486 11 H 0.000880 0.001505 -0.033523 0.005136 0.000019 -0.000181 12 H 0.002124 0.001614 -0.030480 -0.004804 -0.000003 0.000493 13 H 0.006780 -0.000012 0.370085 -0.035313 -0.000131 -0.005886 14 H -0.035313 0.370085 -0.000012 0.006780 -0.005886 -0.000131 15 C -0.017404 -0.048233 0.347046 -0.033691 0.000008 0.002220 16 H 0.001582 0.003268 -0.063381 0.002425 0.000010 0.000334 17 C -0.033691 0.347046 -0.048233 -0.017404 0.002220 0.000008 18 H 0.002425 -0.063381 0.003268 0.001582 0.000334 0.000010 19 C -0.000127 0.001061 0.001061 -0.000127 0.000001 0.000001 20 H 0.000015 -0.000425 -0.000425 0.000015 0.000000 0.000000 21 H -0.000111 0.002688 0.002688 -0.000111 0.000000 0.000000 22 O 0.002474 -0.045146 -0.001098 0.000846 -0.000051 0.000003 23 O 0.000846 -0.001098 -0.045146 0.002474 0.000003 -0.000051 7 8 9 10 11 12 1 C -0.025719 0.005136 -0.004804 -0.033381 0.000880 0.002124 2 C 0.345646 -0.033523 -0.030480 -0.039849 0.001505 0.001614 3 C -0.039849 0.001505 0.001614 0.345646 -0.033523 -0.030480 4 C -0.033381 0.000880 0.002124 -0.025719 0.005136 -0.004804 5 H 0.003486 -0.000181 0.000493 -0.000176 0.000019 -0.000003 6 H -0.000176 0.000019 -0.000003 0.003486 -0.000181 0.000493 7 C 5.086286 0.362099 0.368597 0.357693 -0.032817 -0.030334 8 H 0.362099 0.587362 -0.035721 -0.032817 -0.010003 0.004163 9 H 0.368597 -0.035721 0.591193 -0.030334 0.004163 -0.010649 10 C 0.357693 -0.032817 -0.030334 5.086286 0.362099 0.368597 11 H -0.032817 -0.010003 0.004163 0.362099 0.587362 -0.035721 12 H -0.030334 0.004163 -0.010649 0.368597 -0.035721 0.591193 13 H 0.005163 -0.000134 -0.000145 -0.040582 -0.001201 -0.002393 14 H -0.040582 -0.001201 -0.002393 0.005163 -0.000134 -0.000145 15 C -0.024561 0.002525 0.000200 -0.025771 -0.009880 0.004507 16 H 0.000109 -0.000040 0.000008 0.006115 0.000254 -0.000159 17 C -0.025771 -0.009880 0.004507 -0.024561 0.002525 0.000200 18 H 0.006115 0.000254 -0.000159 0.000109 -0.000040 0.000008 19 C 0.000595 -0.000483 0.000016 0.000595 -0.000483 0.000016 20 H 0.000148 0.000120 -0.000002 0.000148 0.000120 -0.000002 21 H -0.001138 0.000190 0.000023 -0.001138 0.000190 0.000023 22 O -0.001615 0.009442 0.000156 0.000880 -0.000387 -0.000019 23 O 0.000880 -0.000387 -0.000019 -0.001615 0.009442 0.000156 13 14 15 16 17 18 1 C 0.006780 -0.035313 -0.017404 0.001582 -0.033691 0.002425 2 C -0.000012 0.370085 -0.048233 0.003268 0.347046 -0.063381 3 C 0.370085 -0.000012 0.347046 -0.063381 -0.048233 0.003268 4 C -0.035313 0.006780 -0.033691 0.002425 -0.017404 0.001582 5 H -0.000131 -0.005886 0.000008 0.000010 0.002220 0.000334 6 H -0.005886 -0.000131 0.002220 0.000334 0.000008 0.000010 7 C 0.005163 -0.040582 -0.024561 0.000109 -0.025771 0.006115 8 H -0.000134 -0.001201 0.002525 -0.000040 -0.009880 0.000254 9 H -0.000145 -0.002393 0.000200 0.000008 0.004507 -0.000159 10 C -0.040582 0.005163 -0.025771 0.006115 -0.024561 0.000109 11 H -0.001201 -0.000134 -0.009880 0.000254 0.002525 -0.000040 12 H -0.002393 -0.000145 0.004507 -0.000159 0.000200 0.000008 13 H 0.610124 0.000000 -0.036974 -0.004990 0.005516 -0.000168 14 H 0.000000 0.610124 0.005516 -0.000168 -0.036974 -0.004990 15 C -0.036974 0.005516 4.896001 0.375366 0.330852 -0.036463 16 H -0.004990 -0.000168 0.375366 0.614949 -0.036463 -0.006020 17 C 0.005516 -0.036974 0.330852 -0.036463 4.896001 0.375366 18 H -0.000168 -0.004990 -0.036463 -0.006020 0.375366 0.614949 19 C -0.000360 -0.000360 -0.057808 0.005703 -0.057808 0.005703 20 H -0.000002 -0.000002 0.002845 0.000244 0.002845 0.000244 21 H 0.000073 0.000073 0.001995 -0.000609 0.001995 -0.000609 22 O -0.000074 0.000841 -0.032059 0.002699 0.227093 -0.042473 23 O 0.000841 -0.000074 0.227093 -0.042473 -0.032059 0.002699 19 20 21 22 23 1 C -0.000127 0.000015 -0.000111 0.002474 0.000846 2 C 0.001061 -0.000425 0.002688 -0.045146 -0.001098 3 C 0.001061 -0.000425 0.002688 -0.001098 -0.045146 4 C -0.000127 0.000015 -0.000111 0.000846 0.002474 5 H 0.000001 0.000000 0.000000 -0.000051 0.000003 6 H 0.000001 0.000000 0.000000 0.000003 -0.000051 7 C 0.000595 0.000148 -0.001138 -0.001615 0.000880 8 H -0.000483 0.000120 0.000190 0.009442 -0.000387 9 H 0.000016 -0.000002 0.000023 0.000156 -0.000019 10 C 0.000595 0.000148 -0.001138 0.000880 -0.001615 11 H -0.000483 0.000120 0.000190 -0.000387 0.009442 12 H 0.000016 -0.000002 0.000023 -0.000019 0.000156 13 H -0.000360 -0.000002 0.000073 -0.000074 0.000841 14 H -0.000360 -0.000002 0.000073 0.000841 -0.000074 15 C -0.057808 0.002845 0.001995 -0.032059 0.227093 16 H 0.005703 0.000244 -0.000609 0.002699 -0.042473 17 C -0.057808 0.002845 0.001995 0.227093 -0.032059 18 H 0.005703 0.000244 -0.000609 -0.042473 0.002699 19 C 4.642231 0.373259 0.352764 0.264174 0.264174 20 H 0.373259 0.617442 -0.073347 -0.033553 -0.033553 21 H 0.352764 -0.073347 0.701678 -0.053448 -0.053448 22 O 0.264174 -0.033553 -0.053448 8.257493 -0.048525 23 O 0.264174 -0.033553 -0.053448 -0.048525 8.257494 Mulliken charges: 1 1 C -0.118184 2 C -0.148827 3 C -0.148826 4 C -0.118184 5 H 0.130726 6 H 0.130726 7 C -0.280874 8 H 0.150677 9 H 0.141616 10 C -0.280874 11 H 0.150677 12 H 0.141616 13 H 0.129787 14 H 0.129787 15 C 0.126670 16 H 0.141236 17 C 0.126670 18 H 0.141236 19 C 0.206202 20 H 0.143867 21 H 0.119580 22 O -0.507652 23 O -0.507652 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012542 2 C -0.019040 3 C -0.019040 4 C 0.012542 7 C 0.011418 10 C 0.011418 15 C 0.267906 17 C 0.267906 19 C 0.469650 22 O -0.507652 23 O -0.507652 APT charges: 1 1 C -0.029086 2 C 0.045543 3 C 0.045543 4 C -0.029086 5 H 0.006840 6 H 0.006840 7 C 0.072413 8 H -0.023073 9 H -0.039037 10 C 0.072413 11 H -0.023073 12 H -0.039037 13 H -0.046254 14 H -0.046254 15 C 0.439850 16 H -0.066488 17 C 0.439850 18 H -0.066488 19 C 0.840533 20 H -0.075520 21 H -0.105473 22 O -0.690478 23 O -0.690478 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022246 2 C -0.000711 3 C -0.000711 4 C -0.022246 7 C 0.010303 10 C 0.010303 15 C 0.373362 17 C 0.373362 19 C 0.659540 22 O -0.690478 23 O -0.690478 Electronic spatial extent (au): = 1323.8393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3956 Y= 0.0000 Z= 0.1103 Tot= 1.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4624 YY= -66.6807 ZZ= -63.4998 XY= 0.0000 XZ= 2.2560 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4186 YY= -1.7997 ZZ= 1.3812 XY= 0.0000 XZ= 2.2560 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0437 YYY= 0.0000 ZZZ= -2.8510 XYY= -8.7963 XXY= 0.0000 XXZ= 1.6088 XZZ= 5.9668 YZZ= 0.0000 YYZ= -2.2166 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5361 YYYY= -446.1532 ZZZZ= -383.3005 XXXY= 0.0000 XXXZ= 18.3785 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7460 ZZZY= 0.0000 XXYY= -234.1535 XXZZ= -209.5873 YYZZ= -135.8078 XXYZ= 0.0000 YYXZ= 4.0984 ZZXY= 0.0000 N-N= 6.768559170153D+02 E-N=-2.518904715540D+03 KE= 4.960161256727D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151827 29.025957 2 O -19.151823 29.025938 3 O -10.276258 15.888564 4 O -10.237959 15.886705 5 O -10.237775 15.895168 6 O -10.192149 15.895090 7 O -10.192121 15.885741 8 O -10.185304 15.874786 9 O -10.184461 15.888908 10 O -10.182587 15.882783 11 O -10.182405 15.889135 12 O -1.082126 2.272838 13 O -0.991835 2.735950 14 O -0.862667 1.369784 15 O -0.752343 1.585624 16 O -0.749552 1.504823 17 O -0.741189 1.508557 18 O -0.641599 1.710426 19 O -0.618458 1.580704 20 O -0.592217 1.505163 21 O -0.587802 1.481308 22 O -0.527930 1.019403 23 O -0.509604 1.090678 24 O -0.497700 1.537140 25 O -0.485244 1.473075 26 O -0.448399 1.148178 27 O -0.437912 1.530786 28 O -0.433268 1.390470 29 O -0.405301 1.380412 30 O -0.405036 1.341375 31 O -0.394994 1.177455 32 O -0.386054 1.201112 33 O -0.376000 1.489557 34 O -0.351913 1.595806 35 O -0.336013 2.229919 36 O -0.323671 1.654325 37 O -0.307109 1.458615 38 O -0.299934 1.564458 39 O -0.262174 2.082210 40 O -0.261293 1.599008 41 O -0.237749 1.750130 42 V 0.012005 1.420240 43 V 0.081309 0.928778 44 V 0.101542 1.056721 45 V 0.109073 0.991111 46 V 0.130865 1.876023 47 V 0.135916 1.153807 48 V 0.140679 1.547611 49 V 0.144974 1.064916 50 V 0.154714 1.195165 51 V 0.171898 1.351285 52 V 0.173293 1.565323 53 V 0.176117 1.276361 54 V 0.202008 1.727127 55 V 0.205301 1.205666 56 V 0.210627 1.599545 57 V 0.220321 1.668885 58 V 0.223731 1.688753 59 V 0.227606 1.186369 60 V 0.239911 1.565200 61 V 0.246789 1.894431 62 V 0.255209 1.660460 63 V 0.280571 1.671643 64 V 0.317033 2.497168 65 V 0.345304 1.893779 66 V 0.398486 2.188236 67 V 0.422332 2.113829 68 V 0.487707 1.683040 69 V 0.500256 1.875731 70 V 0.516295 1.797289 71 V 0.538518 1.936413 72 V 0.552011 2.649015 73 V 0.555045 2.022639 74 V 0.564244 2.299718 75 V 0.595801 2.315338 76 V 0.595946 2.436529 77 V 0.611258 2.341771 78 V 0.622480 2.206837 79 V 0.635268 2.521293 80 V 0.640681 2.283193 81 V 0.667122 2.359619 82 V 0.675198 2.460464 83 V 0.678694 2.701863 84 V 0.710885 2.371367 85 V 0.711471 2.257965 86 V 0.768257 2.208852 87 V 0.784735 2.153234 88 V 0.807884 2.693046 89 V 0.811000 2.247725 90 V 0.825111 2.396210 91 V 0.831586 2.609563 92 V 0.845335 2.782396 93 V 0.848315 2.794744 94 V 0.852600 2.491911 95 V 0.864626 2.688682 96 V 0.867552 2.607187 97 V 0.880245 2.586476 98 V 0.899078 2.533511 99 V 0.916059 2.689716 100 V 0.920780 2.403060 101 V 0.933937 2.519815 102 V 0.940951 2.863588 103 V 0.948596 2.797725 104 V 0.963695 2.539144 105 V 1.026980 2.599242 106 V 1.031928 2.801868 107 V 1.087907 2.312977 108 V 1.106428 2.873569 109 V 1.112304 3.113055 110 V 1.160234 2.385498 111 V 1.174656 2.557845 112 V 1.198150 2.562779 113 V 1.213586 2.288278 114 V 1.256119 2.482534 115 V 1.304596 2.609477 116 V 1.330238 2.550857 117 V 1.373269 2.938162 118 V 1.392158 2.867548 119 V 1.484983 2.626377 120 V 1.489014 2.678733 121 V 1.532357 2.725488 122 V 1.583436 2.743414 123 V 1.609058 2.758946 124 V 1.626331 2.899078 125 V 1.638778 2.834839 126 V 1.671314 2.897791 127 V 1.699193 2.985486 128 V 1.712282 3.008948 129 V 1.743387 2.988991 130 V 1.766087 3.037501 131 V 1.771467 3.107623 132 V 1.781111 3.047532 133 V 1.835600 3.349039 134 V 1.837223 3.057210 135 V 1.871276 3.325281 136 V 1.905880 3.274275 137 V 1.925528 3.387050 138 V 1.932719 3.290193 139 V 1.997043 3.530145 140 V 2.011131 3.871654 141 V 2.014884 3.693021 142 V 2.021899 3.390689 143 V 2.051413 3.636810 144 V 2.056873 3.503462 145 V 2.072731 3.515967 146 V 2.096673 3.527802 147 V 2.125094 3.542876 148 V 2.129727 3.630459 149 V 2.187477 3.452395 150 V 2.210567 3.741749 151 V 2.215956 3.873179 152 V 2.244206 3.803582 153 V 2.262967 3.676622 154 V 2.310519 3.759799 155 V 2.366535 3.767640 156 V 2.373296 3.814685 157 V 2.391382 3.785822 158 V 2.412146 3.733251 159 V 2.441074 4.009551 160 V 2.462944 3.894370 161 V 2.468473 3.930565 162 V 2.488340 3.944561 163 V 2.544698 3.988227 164 V 2.572727 4.036427 165 V 2.623668 4.312825 166 V 2.669965 4.162785 167 V 2.676378 4.200042 168 V 2.695410 4.183504 169 V 2.706776 4.236081 170 V 2.727045 4.238475 171 V 2.777219 4.474761 172 V 2.821210 4.339828 173 V 2.825607 4.374084 174 V 2.868981 4.648334 175 V 2.898746 4.626099 176 V 2.926941 4.663930 177 V 2.990657 4.591216 178 V 3.155609 5.126334 179 V 4.018394 10.853097 180 V 4.174543 10.154123 181 V 4.214171 10.610041 182 V 4.268126 10.215590 183 V 4.274203 10.388249 184 V 4.414658 10.638429 185 V 4.428060 10.558817 186 V 4.560227 10.555397 187 V 4.564629 10.636645 188 V 4.712788 11.132671 189 V 5.031518 12.107978 Total kinetic energy from orbitals= 4.960161256727D+02 Exact polarizability: 96.209 0.000 87.404 6.488 0.000 78.987 Approx polarizability: 131.469 0.000 142.583 10.740 0.000 114.205 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 --- -9.3798 -0.0003 -0.0003 0.0007 1.6406 5.5557 Low frequencies --- 109.5309 160.5427 236.4446 Diagonal vibrational polarizability: 12.0576043 3.4775461 9.7388360 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 -- 109.5288 160.5398 236.4440 Red. masses -- 5.2704 2.3077 4.1904 Frc consts -- 0.0373 0.0350 0.1380 IR Inten -- 0.0534 7.8347 4.4591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 2 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 3 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 5 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 6 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 7 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 8 1 -0.13 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 9 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 10 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 11 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 12 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 13 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 14 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 15 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 16 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 17 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 18 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 19 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 20 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 21 1 0.00 -0.42 0.00 -0.66 0.00 0.13 0.03 0.00 0.11 22 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 23 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 4 5 6 A A A Frequencies -- 250.1072 349.9174 366.9222 Red. masses -- 1.8128 2.4552 4.5027 Frc consts -- 0.0668 0.1771 0.3572 IR Inten -- 0.0734 1.3577 0.0493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 -0.09 0.00 0.13 0.03 0.17 -0.01 2 6 0.00 -0.01 -0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 3 6 0.00 -0.01 0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 4 6 0.01 -0.03 -0.03 -0.09 0.00 0.13 -0.03 0.17 0.01 5 1 -0.03 -0.03 0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 6 1 0.03 -0.03 -0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 7 6 0.17 0.01 -0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 8 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 9 1 0.39 0.21 0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 10 6 -0.17 0.01 0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 11 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 12 1 -0.39 0.21 -0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 13 1 0.01 -0.01 0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 14 1 -0.01 -0.01 -0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 15 6 0.01 -0.01 0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 16 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 17 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 18 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 19 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 20 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 21 1 0.00 -0.03 0.00 0.06 0.00 0.01 0.00 0.04 0.00 22 8 -0.04 0.02 0.05 0.07 0.00 0.00 -0.21 0.03 0.08 23 8 0.04 0.02 -0.05 0.07 0.00 0.00 0.21 0.03 -0.08 7 8 9 A A A Frequencies -- 397.2997 489.1477 584.4027 Red. masses -- 4.5434 4.1546 4.1209 Frc consts -- 0.4225 0.5857 0.8292 IR Inten -- 0.4118 1.9303 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 0.21 0.20 0.00 0.08 0.09 -0.13 0.18 2 6 -0.10 0.04 0.10 0.17 0.02 0.00 0.19 -0.09 0.02 3 6 0.10 0.04 -0.10 0.17 -0.02 0.00 -0.19 -0.09 -0.02 4 6 0.14 0.02 -0.21 0.20 0.00 0.08 -0.09 -0.13 -0.18 5 1 -0.26 -0.01 0.41 0.13 -0.04 0.16 0.13 0.04 0.35 6 1 0.26 -0.01 -0.41 0.13 0.04 0.16 -0.13 0.04 -0.35 7 6 -0.03 0.16 0.09 -0.04 0.00 0.01 0.03 0.09 0.03 8 1 -0.01 0.17 0.05 -0.19 0.02 0.29 -0.10 0.10 0.28 9 1 -0.02 0.09 0.15 -0.23 -0.03 -0.24 -0.14 0.10 -0.23 10 6 0.03 0.16 -0.09 -0.04 0.00 0.01 -0.03 0.09 -0.03 11 1 0.01 0.17 -0.05 -0.19 -0.02 0.29 0.10 0.10 -0.28 12 1 0.02 0.09 -0.15 -0.23 0.03 -0.24 0.14 0.10 0.23 13 1 0.02 0.04 0.05 0.22 -0.03 0.00 -0.09 -0.10 0.12 14 1 -0.02 0.04 -0.05 0.22 0.03 0.00 0.09 -0.10 -0.12 15 6 0.09 -0.09 -0.04 -0.02 0.00 -0.11 -0.09 -0.03 0.00 16 1 0.18 -0.07 -0.06 -0.03 -0.03 -0.10 -0.10 -0.04 0.00 17 6 -0.09 -0.09 0.04 -0.02 0.00 -0.11 0.09 -0.03 0.00 18 1 -0.18 -0.07 0.06 -0.03 0.03 -0.10 0.10 -0.04 0.00 19 6 0.00 -0.04 0.00 -0.13 0.00 -0.06 0.00 0.06 0.00 20 1 0.00 0.05 0.00 -0.15 0.00 -0.16 0.00 -0.04 0.00 21 1 0.00 -0.01 0.00 -0.02 0.00 -0.05 0.00 0.02 0.00 22 8 -0.08 -0.09 -0.04 -0.17 0.01 0.04 0.06 0.10 0.05 23 8 0.08 -0.09 0.04 -0.17 -0.01 0.04 -0.06 0.10 -0.05 10 11 12 A A A Frequencies -- 621.0833 638.8088 717.0476 Red. masses -- 3.7246 5.9233 1.5323 Frc consts -- 0.8465 1.4242 0.4642 IR Inten -- 0.3767 4.0525 37.2571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.06 -0.14 0.14 0.01 0.07 -0.04 0.00 0.12 2 6 0.02 -0.03 0.13 -0.03 0.30 -0.01 -0.02 0.03 0.02 3 6 -0.02 -0.03 -0.13 -0.03 -0.30 -0.01 -0.02 -0.03 0.02 4 6 -0.16 -0.06 0.14 0.14 -0.01 0.07 -0.04 0.00 0.12 5 1 0.31 0.02 -0.33 -0.03 -0.19 0.13 0.30 -0.02 -0.59 6 1 -0.31 0.02 0.33 -0.03 0.19 0.13 0.30 0.02 -0.59 7 6 0.01 0.11 0.14 -0.01 0.05 -0.22 -0.01 0.01 -0.05 8 1 0.07 0.04 0.08 0.04 -0.09 -0.21 -0.05 0.01 0.04 9 1 0.07 0.09 0.24 0.07 -0.07 -0.04 -0.06 -0.05 -0.09 10 6 -0.01 0.11 -0.14 -0.01 -0.05 -0.22 -0.01 -0.01 -0.05 11 1 -0.07 0.04 -0.08 0.04 0.09 -0.21 -0.05 -0.01 0.04 12 1 -0.07 0.09 -0.24 0.07 0.07 -0.04 -0.06 0.05 -0.09 13 1 -0.02 -0.03 0.05 -0.10 -0.29 -0.04 -0.03 -0.03 0.03 14 1 0.02 -0.03 -0.05 -0.10 0.29 -0.04 -0.03 0.03 0.03 15 6 0.05 -0.05 -0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 16 1 0.20 0.07 -0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 17 6 -0.05 -0.05 0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 18 1 -0.20 0.07 0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 19 6 0.00 0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 20 1 0.00 0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 21 1 0.00 0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 22 8 -0.04 -0.02 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 23 8 0.04 -0.02 0.02 0.02 0.00 -0.03 0.01 0.01 0.01 13 14 15 A A A Frequencies -- 743.7253 793.4913 797.2271 Red. masses -- 9.8830 5.1416 3.9056 Frc consts -- 3.2208 1.9074 1.4625 IR Inten -- 0.2177 5.0932 0.0243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 2 6 -0.04 0.04 0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 3 6 -0.04 -0.04 0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 4 6 -0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 5 1 -0.02 -0.01 -0.04 0.15 -0.03 0.06 -0.16 -0.15 0.10 6 1 -0.02 0.01 -0.04 -0.15 -0.03 -0.06 -0.16 0.15 0.10 7 6 0.00 0.01 0.03 0.06 -0.02 0.02 -0.03 0.08 0.16 8 1 0.01 0.02 0.01 -0.07 -0.07 0.31 0.07 -0.02 0.05 9 1 0.02 0.00 0.06 -0.09 -0.05 -0.19 0.08 0.13 0.28 10 6 0.00 -0.01 0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.16 11 1 0.01 -0.02 0.01 0.07 -0.07 -0.31 0.07 0.02 0.05 12 1 0.02 0.00 0.06 0.09 -0.05 0.19 0.08 -0.13 0.28 13 1 -0.16 -0.04 0.07 0.22 0.11 -0.06 -0.20 -0.20 -0.04 14 1 -0.16 0.04 0.07 -0.22 0.11 0.06 -0.20 0.20 -0.04 15 6 0.12 -0.17 0.00 0.02 0.20 0.14 0.03 -0.11 -0.18 16 1 0.03 -0.05 -0.05 0.00 0.16 0.18 0.17 -0.25 -0.13 17 6 0.12 0.17 0.00 -0.02 0.20 -0.14 0.03 0.11 -0.18 18 1 0.03 0.05 -0.05 0.00 0.16 -0.18 0.17 0.25 -0.13 19 6 -0.18 0.00 -0.16 0.00 -0.05 0.00 0.05 0.00 0.04 20 1 -0.16 0.00 0.02 0.00 0.27 0.00 0.04 0.00 0.00 21 1 -0.44 0.00 -0.23 0.00 0.03 0.00 0.12 0.00 0.05 22 8 0.05 0.48 0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.03 23 8 0.05 -0.48 0.04 0.18 -0.15 0.05 0.02 0.06 0.03 16 17 18 A A A Frequencies -- 832.6891 835.1639 870.2709 Red. masses -- 1.5248 2.6292 2.1886 Frc consts -- 0.6229 1.0805 0.9766 IR Inten -- 7.4436 4.5464 7.1307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 2 6 0.02 0.05 -0.02 0.00 0.11 -0.03 0.04 0.03 -0.10 3 6 0.02 -0.05 -0.02 0.00 0.11 0.03 0.04 -0.03 -0.10 4 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 5 1 -0.07 0.01 -0.02 -0.14 -0.20 -0.13 0.07 -0.01 -0.19 6 1 -0.07 -0.01 -0.02 0.14 -0.20 0.13 0.07 0.01 -0.19 7 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 8 1 -0.19 0.34 0.34 0.01 -0.16 0.32 0.11 -0.03 -0.04 9 1 -0.23 -0.28 -0.22 -0.01 -0.16 0.23 0.10 0.31 0.15 10 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 11 1 -0.19 -0.34 0.34 -0.01 -0.16 -0.32 0.11 0.03 -0.04 12 1 -0.23 0.28 -0.22 0.01 -0.16 -0.23 0.10 -0.31 0.15 13 1 0.00 -0.05 -0.07 -0.03 0.11 0.13 0.19 -0.02 -0.38 14 1 0.00 0.05 -0.07 0.03 0.11 -0.13 0.19 0.02 -0.38 15 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 16 1 0.01 0.08 0.00 -0.15 -0.24 0.17 0.01 0.28 -0.02 17 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 18 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 19 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 20 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 22 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 23 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 19 20 21 A A A Frequencies -- 952.2525 962.7394 964.1511 Red. masses -- 2.2713 2.4479 1.3990 Frc consts -- 1.2134 1.3368 0.7662 IR Inten -- 15.4443 0.2342 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.08 0.14 -0.04 0.07 0.09 0.00 -0.07 2 6 0.08 0.04 -0.02 -0.13 -0.11 -0.05 -0.03 0.01 -0.01 3 6 -0.08 0.04 0.02 -0.13 0.11 -0.05 0.03 0.01 0.01 4 6 0.07 -0.02 0.08 0.14 0.04 0.07 -0.09 0.00 0.07 5 1 -0.35 -0.21 0.19 0.14 -0.05 0.10 -0.20 0.08 0.62 6 1 0.35 -0.21 -0.19 0.14 0.05 0.10 0.20 0.08 -0.62 7 6 0.05 -0.01 -0.02 0.01 0.08 0.01 -0.04 -0.01 0.02 8 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 0.03 -0.01 -0.12 9 1 -0.04 0.00 -0.17 -0.08 -0.07 -0.04 0.05 -0.02 0.15 10 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 0.04 -0.01 -0.02 11 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 -0.03 -0.01 0.12 12 1 0.04 0.00 0.17 -0.08 0.07 -0.04 -0.05 -0.02 -0.15 13 1 -0.24 0.05 0.02 -0.41 0.12 -0.24 0.10 0.00 0.04 14 1 0.24 0.05 -0.02 -0.41 -0.12 -0.24 -0.10 0.00 -0.04 15 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 -0.02 -0.01 0.01 16 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 -0.04 -0.05 0.03 17 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 18 1 0.07 0.18 0.19 -0.02 0.02 0.01 0.04 -0.05 -0.03 19 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 20 1 0.00 0.27 0.00 0.04 0.00 0.03 0.00 0.00 0.00 21 1 0.00 0.08 0.00 0.02 0.00 0.02 0.00 0.02 0.00 22 8 0.01 -0.07 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 23 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.3546 999.5229 1025.1018 Red. masses -- 2.7179 4.8980 4.5524 Frc consts -- 1.5611 2.8831 2.8185 IR Inten -- 37.1521 16.3865 10.7760 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 2 6 -0.05 0.08 -0.04 -0.03 -0.01 -0.01 0.04 0.25 -0.01 3 6 0.05 0.08 0.04 -0.03 0.01 -0.01 -0.04 0.25 0.01 4 6 -0.06 -0.02 -0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 5 1 0.29 0.11 -0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 6 1 -0.29 0.11 0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 7 6 -0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 8 1 0.04 -0.06 -0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 9 1 0.08 -0.07 0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 10 6 0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 11 1 -0.04 -0.06 0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 12 1 -0.08 -0.07 -0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 13 1 0.20 0.08 0.12 -0.29 0.02 0.03 -0.11 0.25 0.13 14 1 -0.20 0.08 -0.12 -0.29 -0.02 0.03 0.11 0.25 -0.13 15 6 -0.09 -0.05 -0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 16 1 -0.27 -0.01 -0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 17 6 0.09 -0.05 0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 18 1 0.27 -0.01 0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 19 6 0.00 0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 20 1 0.00 0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 21 1 0.00 0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 22 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 23 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 25 26 27 A A A Frequencies -- 1029.7854 1052.1468 1066.5137 Red. masses -- 2.4718 2.1490 3.1826 Frc consts -- 1.5444 1.4017 2.1329 IR Inten -- 8.1504 1.1068 11.4615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.03 0.00 0.04 0.03 0.04 0.02 -0.02 2 6 0.08 -0.05 0.07 -0.01 -0.05 -0.17 -0.10 0.00 0.02 3 6 0.08 0.05 0.07 0.01 -0.05 0.17 0.10 0.00 -0.02 4 6 -0.04 -0.01 -0.03 0.00 0.04 -0.03 -0.04 0.02 0.02 5 1 0.06 0.20 0.06 0.10 0.18 0.05 0.09 0.17 0.11 6 1 0.06 -0.20 0.06 -0.10 0.18 -0.05 -0.09 0.17 -0.11 7 6 -0.01 0.18 -0.06 0.02 -0.02 0.07 0.12 0.00 -0.01 8 1 0.03 0.15 -0.10 0.02 -0.11 0.14 -0.07 0.08 0.30 9 1 0.01 0.36 -0.14 -0.01 -0.12 0.09 -0.12 -0.06 -0.33 10 6 -0.01 -0.18 -0.06 -0.02 -0.02 -0.07 -0.12 0.00 0.01 11 1 0.03 -0.15 -0.10 -0.02 -0.11 -0.14 0.07 0.08 -0.30 12 1 0.01 -0.36 -0.14 0.01 -0.12 -0.09 0.12 -0.06 0.33 13 1 0.05 0.04 0.00 0.02 -0.06 0.54 0.35 -0.01 -0.01 14 1 0.05 -0.04 0.00 -0.02 -0.06 -0.54 -0.35 -0.01 0.01 15 6 -0.05 -0.10 0.01 0.06 0.05 -0.07 0.16 -0.04 0.07 16 1 -0.12 -0.41 0.13 0.09 0.17 -0.12 -0.02 -0.05 0.06 17 6 -0.05 0.10 0.01 -0.06 0.05 0.07 -0.16 -0.04 -0.07 18 1 -0.12 0.41 0.13 -0.09 0.17 0.12 0.02 -0.05 -0.06 19 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 20 1 -0.02 0.00 -0.04 0.00 0.01 0.00 0.00 -0.07 0.00 21 1 0.04 0.00 0.01 0.00 -0.07 0.00 0.00 -0.11 0.00 22 8 0.02 -0.02 0.01 0.00 0.01 -0.02 0.11 -0.04 0.07 23 8 0.02 0.02 0.01 0.00 0.01 0.02 -0.11 -0.04 -0.07 28 29 30 A A A Frequencies -- 1092.3868 1117.4406 1137.8309 Red. masses -- 2.8524 2.7877 2.1928 Frc consts -- 2.0055 2.0509 1.6727 IR Inten -- 24.1258 12.4193 131.2443 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 0.01 -0.01 2 6 -0.06 0.03 0.16 0.09 -0.01 -0.01 0.02 0.01 0.01 3 6 -0.06 -0.03 0.16 -0.09 -0.01 0.01 0.02 -0.01 0.01 4 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 -0.01 -0.01 5 1 -0.18 -0.17 0.06 -0.03 -0.08 -0.01 0.13 0.27 0.07 6 1 -0.18 0.17 0.06 0.03 -0.08 0.01 0.13 -0.27 0.07 7 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 -0.01 8 1 -0.04 0.34 -0.21 0.07 -0.09 -0.27 0.01 -0.06 0.06 9 1 -0.02 -0.11 0.08 0.10 0.12 0.27 0.02 0.14 -0.06 10 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 -0.01 11 1 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 0.01 0.06 0.06 12 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 0.02 -0.14 -0.06 13 1 0.26 -0.04 0.24 -0.40 0.00 0.04 -0.29 -0.01 0.15 14 1 0.26 0.04 0.24 0.40 0.00 -0.04 -0.29 0.01 0.15 15 6 0.11 0.13 -0.06 0.15 0.04 0.12 0.08 -0.04 0.02 16 1 0.00 0.18 -0.08 0.13 0.22 0.04 0.02 0.27 -0.11 17 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 0.08 0.04 0.02 18 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 0.02 -0.27 -0.11 19 6 0.02 0.00 -0.01 0.00 0.09 0.00 0.07 0.00 0.19 20 1 0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 -0.24 21 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 0.41 0.00 0.22 22 8 -0.04 0.02 0.00 0.07 -0.04 0.05 -0.09 0.04 -0.09 23 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 -0.09 -0.04 -0.09 31 32 33 A A A Frequencies -- 1154.9632 1169.3089 1191.0393 Red. masses -- 1.2908 1.0809 2.0027 Frc consts -- 1.0145 0.8708 1.6739 IR Inten -- 25.7512 8.2171 110.9802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 2 6 0.01 -0.02 -0.03 0.01 -0.02 -0.02 0.02 -0.01 -0.02 3 6 0.01 0.02 -0.03 0.01 0.02 -0.02 0.02 0.01 -0.02 4 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 0.01 0.00 5 1 -0.22 -0.43 -0.14 -0.16 -0.30 -0.08 -0.05 -0.10 -0.04 6 1 -0.22 0.43 -0.14 -0.16 0.30 -0.08 -0.05 0.10 -0.04 7 6 0.00 -0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 8 1 -0.01 0.11 -0.08 0.01 0.01 0.02 0.00 -0.04 0.03 9 1 0.00 -0.06 0.04 -0.01 0.34 -0.25 0.01 -0.04 0.04 10 6 0.00 0.01 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 11 1 -0.01 -0.11 -0.08 0.01 -0.01 0.02 0.00 0.04 0.03 12 1 0.00 0.06 0.04 -0.01 -0.34 -0.25 0.01 0.04 0.04 13 1 0.24 0.02 -0.02 -0.15 0.02 0.32 0.00 0.01 -0.09 14 1 0.24 -0.02 -0.02 -0.15 -0.02 0.32 0.00 -0.01 -0.09 15 6 0.02 -0.04 0.03 -0.02 -0.01 0.00 0.05 -0.05 0.03 16 1 -0.04 -0.23 0.11 0.06 0.23 -0.10 -0.07 -0.18 0.08 17 6 0.02 0.04 0.03 -0.02 0.01 0.00 0.05 0.05 0.03 18 1 -0.04 0.23 0.11 0.06 -0.23 -0.10 -0.07 0.18 0.08 19 6 -0.02 0.00 0.09 0.01 0.00 -0.03 0.21 0.00 -0.04 20 1 -0.11 0.00 -0.26 0.04 0.00 0.09 0.36 0.00 0.62 21 1 0.28 0.00 0.12 -0.09 0.00 -0.04 -0.49 0.00 -0.13 22 8 -0.02 0.01 -0.04 0.01 -0.01 0.01 -0.11 0.00 -0.02 23 8 -0.02 -0.01 -0.04 0.01 0.01 0.01 -0.11 0.00 -0.02 34 35 36 A A A Frequencies -- 1208.2577 1219.1403 1268.6279 Red. masses -- 1.2848 1.0614 1.1826 Frc consts -- 1.1051 0.9294 1.1213 IR Inten -- 3.2951 0.0097 0.1977 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 2 6 0.01 0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 -0.01 3 6 0.01 -0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 0.01 4 6 0.00 -0.04 0.02 0.00 0.00 0.00 0.02 0.01 0.01 5 1 0.13 0.21 0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 6 1 0.13 -0.21 0.02 0.00 0.00 0.00 0.02 0.02 0.01 7 6 -0.03 -0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 8 1 -0.02 0.40 -0.34 0.00 0.00 -0.01 0.04 -0.40 0.13 9 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 0.04 0.39 -0.10 10 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 11 1 -0.02 -0.40 -0.34 0.00 0.00 0.01 -0.04 -0.40 -0.13 12 1 -0.01 0.02 0.05 0.01 0.01 0.01 -0.04 0.39 0.10 13 1 0.20 -0.03 0.31 0.00 0.00 -0.04 0.34 -0.01 -0.06 14 1 0.20 0.03 0.31 0.00 0.00 0.04 -0.34 -0.01 0.06 15 6 -0.02 -0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 16 1 0.06 0.05 -0.02 -0.01 -0.07 0.03 0.05 -0.15 0.03 17 6 -0.02 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 18 1 0.06 -0.05 -0.02 0.01 -0.07 -0.03 -0.05 -0.15 -0.03 19 6 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 20 1 0.03 0.00 0.05 0.00 0.71 0.00 0.00 -0.03 0.00 21 1 -0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 0.01 0.00 22 8 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1361 1303.3368 1326.0951 Red. masses -- 1.4870 1.6388 1.2620 Frc consts -- 1.4560 1.6402 1.3075 IR Inten -- 3.0166 0.5999 0.2744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 -0.01 0.02 -0.01 -0.02 0.03 0.00 2 6 0.11 -0.02 0.02 -0.02 0.00 0.11 0.08 -0.01 0.01 3 6 0.11 0.02 0.02 0.02 0.00 -0.11 -0.08 -0.01 -0.01 4 6 -0.03 0.03 0.00 0.01 0.02 0.01 0.02 0.03 0.00 5 1 -0.08 -0.14 -0.07 -0.04 -0.04 -0.02 -0.11 -0.13 -0.05 6 1 -0.08 0.14 -0.07 0.04 -0.04 0.02 0.11 -0.13 0.05 7 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 0.01 -0.01 -0.01 8 1 0.00 0.10 -0.15 -0.02 -0.27 0.17 -0.01 0.22 -0.15 9 1 0.03 -0.30 0.31 0.03 -0.09 0.05 0.00 -0.21 0.11 10 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 -0.01 -0.01 0.01 11 1 0.00 -0.10 -0.15 0.02 -0.27 -0.17 0.01 0.22 0.15 12 1 0.03 0.30 0.31 -0.03 -0.09 -0.05 0.00 -0.21 -0.11 13 1 -0.27 0.03 -0.08 0.04 -0.02 0.53 0.33 -0.02 0.14 14 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.53 -0.33 -0.02 -0.14 15 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 -0.01 0.03 -0.02 16 1 -0.19 0.29 -0.16 0.11 0.23 -0.04 0.33 -0.26 0.10 17 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 0.01 0.03 0.02 18 1 -0.19 -0.29 -0.16 -0.11 0.23 0.04 -0.33 -0.26 -0.10 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 20 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 22 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 23 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 40 41 42 A A A Frequencies -- 1338.0947 1348.1675 1372.7509 Red. masses -- 1.3027 1.3189 1.6614 Frc consts -- 1.3742 1.4124 1.8446 IR Inten -- 0.7070 0.0024 0.3744 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 2 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 0.09 0.05 0.01 3 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 0.09 -0.05 0.01 4 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 -0.02 0.01 -0.01 5 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 -0.03 -0.03 -0.03 6 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 -0.03 0.03 -0.03 7 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 -0.05 0.02 8 1 0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 0.19 -0.19 9 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 0.08 -0.06 10 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 0.05 0.02 11 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 -0.19 -0.19 12 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 -0.08 -0.06 13 1 0.34 0.00 -0.04 0.13 0.00 -0.35 -0.47 -0.04 0.00 14 1 -0.34 0.00 0.04 -0.13 0.00 0.35 -0.47 0.04 0.00 15 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 0.12 0.00 16 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 0.06 -0.34 0.20 17 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 -0.12 0.00 18 1 0.13 0.43 0.17 -0.07 0.14 0.06 0.06 0.34 0.20 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 -0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.04 21 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 22 8 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 23 8 0.02 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 43 44 45 A A A Frequencies -- 1379.6555 1394.5006 1397.2700 Red. masses -- 1.2490 1.4841 1.3179 Frc consts -- 1.4007 1.7005 1.5160 IR Inten -- 8.2854 0.2821 1.3838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.07 0.03 0.04 -0.01 -0.01 -0.01 2 6 0.02 -0.03 -0.02 -0.07 -0.01 -0.06 0.01 0.00 0.08 3 6 0.02 0.03 -0.02 0.07 -0.01 0.06 0.01 0.00 0.08 4 6 0.00 0.01 0.00 -0.07 0.03 -0.04 -0.01 0.01 -0.01 5 1 0.00 -0.02 0.00 -0.10 -0.25 -0.05 -0.02 -0.02 0.00 6 1 0.00 0.02 0.00 0.10 -0.25 0.05 -0.02 0.02 0.00 7 6 -0.01 0.06 -0.02 0.01 0.01 0.01 0.00 -0.06 0.01 8 1 0.01 -0.13 0.10 0.01 -0.10 0.10 0.01 0.14 -0.19 9 1 0.02 -0.20 0.21 -0.02 0.08 -0.07 -0.03 0.11 -0.15 10 6 -0.01 -0.06 -0.02 -0.01 0.01 -0.01 0.00 0.06 0.01 11 1 0.01 0.13 0.10 -0.01 -0.10 -0.10 0.01 -0.14 -0.19 12 1 0.02 0.20 0.21 0.02 0.08 0.07 -0.03 -0.11 -0.15 13 1 -0.03 0.03 0.21 -0.12 0.00 -0.19 0.08 0.01 -0.43 14 1 -0.03 -0.03 0.21 0.12 0.00 0.19 0.08 -0.01 -0.43 15 6 -0.06 0.02 0.01 -0.06 -0.02 0.02 -0.03 -0.05 0.00 16 1 0.57 -0.06 0.04 0.52 0.13 -0.05 0.42 0.14 -0.08 17 6 -0.06 -0.02 0.01 0.06 -0.02 -0.02 -0.03 0.05 0.00 18 1 0.57 0.06 0.04 -0.52 0.13 0.05 0.42 -0.14 -0.08 19 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 20 1 0.02 0.00 0.03 0.00 0.20 0.00 0.02 0.00 0.03 21 1 0.00 0.00 0.00 0.00 0.18 0.00 0.01 0.00 0.00 22 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 -0.01 0.00 -0.01 23 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1410.5785 1457.6168 1523.1747 Red. masses -- 1.4999 1.2768 1.0745 Frc consts -- 1.7584 1.5983 1.4687 IR Inten -- 0.5792 9.2116 1.1290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 3 6 -0.02 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 4 6 0.08 -0.06 0.04 0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.20 0.42 0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 6 1 -0.20 0.42 -0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 7 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 8 1 -0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 0.27 0.32 9 1 -0.01 0.16 -0.11 0.00 -0.01 0.01 0.32 0.24 0.28 10 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 11 1 0.01 0.16 0.11 0.00 -0.01 0.00 0.29 0.27 -0.32 12 1 0.01 0.16 0.11 0.00 -0.01 -0.01 -0.32 0.24 -0.28 13 1 0.05 0.05 0.01 0.05 0.00 0.00 0.00 -0.01 -0.01 14 1 -0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 15 6 -0.05 -0.04 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 16 1 0.34 0.20 -0.07 -0.18 0.08 -0.03 -0.01 0.00 0.00 17 6 0.05 -0.04 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 18 1 -0.34 0.20 0.07 0.18 0.08 0.03 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 20 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9311 1590.0872 1688.5490 Red. masses -- 1.0979 1.0941 5.7198 Frc consts -- 1.5360 1.6299 9.6086 IR Inten -- 6.4737 4.8709 1.0674 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 0.05 0.46 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 0.02 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 -0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 -0.19 7 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 8 1 0.29 -0.26 -0.31 -0.05 0.05 0.04 -0.04 0.01 0.06 9 1 -0.32 -0.24 -0.27 0.05 0.04 0.05 0.04 0.00 0.05 10 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 11 1 0.29 0.26 -0.31 -0.05 -0.05 0.04 -0.04 -0.01 0.06 12 1 -0.32 0.24 -0.27 0.05 -0.04 0.05 0.04 0.00 0.05 13 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 -0.13 14 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 -0.13 15 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 16 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.04 0.03 0.00 17 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 18 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.04 -0.03 0.00 19 6 -0.01 0.00 -0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 20 1 0.02 0.00 0.11 0.13 0.00 0.67 0.00 0.00 0.00 21 1 0.11 0.00 0.02 0.70 0.00 0.07 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2984.5276 3066.5277 3070.3665 Red. masses -- 1.0698 1.0607 1.0960 Frc consts -- 5.6143 5.8768 6.0876 IR Inten -- 101.5374 16.4364 89.0008 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 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 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 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 8 1 -0.01 0.00 -0.01 0.40 0.16 0.19 -0.01 0.00 0.00 9 1 0.00 0.00 0.00 -0.40 0.17 0.26 0.03 -0.01 -0.02 10 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 -0.40 0.16 -0.19 -0.01 0.00 0.00 12 1 0.00 0.00 0.00 0.40 0.17 -0.26 0.03 0.01 -0.02 13 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 14 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 16 1 0.00 0.01 0.01 0.00 0.03 0.07 0.00 0.05 0.11 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 18 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 -0.05 0.11 19 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 20 1 0.19 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 -0.24 21 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3074.0258 3076.2161 3087.5785 Red. masses -- 1.0873 1.0625 1.0869 Frc consts -- 6.0535 5.9240 6.1050 IR Inten -- 1.7230 34.0670 74.6563 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 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 3 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 4 6 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 0.01 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 -0.01 -0.01 8 1 -0.05 -0.02 -0.03 -0.40 -0.16 -0.19 0.07 0.03 0.04 9 1 0.06 -0.02 -0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 10 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.01 -0.01 11 1 0.05 -0.02 0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 12 1 -0.06 -0.02 0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 13 1 0.00 -0.13 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 14 1 0.00 -0.13 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 15 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 16 1 0.01 0.26 0.64 0.00 0.02 0.04 0.01 0.23 0.57 17 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 18 1 -0.01 0.26 -0.64 0.00 -0.02 0.04 0.01 -0.23 0.57 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.00 0.00 -0.06 0.00 0.01 -0.15 0.00 0.04 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3096.0292 3099.6862 3100.6099 Red. masses -- 1.0860 1.1066 1.0877 Frc consts -- 6.1331 6.2645 6.1612 IR Inten -- 81.4217 0.1116 5.9758 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 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 0.03 -0.02 6 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.03 -0.02 7 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 8 1 0.07 0.03 0.04 0.43 0.18 0.22 -0.11 -0.04 -0.05 9 1 -0.05 0.02 0.03 0.37 -0.17 -0.25 0.09 -0.04 -0.06 10 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 11 1 -0.07 0.03 -0.04 -0.43 0.18 -0.22 -0.11 0.04 -0.05 12 1 0.05 0.02 -0.03 -0.37 -0.17 0.25 0.09 0.04 -0.06 13 1 0.02 0.68 0.01 0.00 -0.02 0.00 0.02 0.60 0.01 14 1 -0.02 0.68 -0.01 0.00 -0.02 0.00 0.02 -0.60 0.01 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 16 1 0.00 0.05 0.13 0.00 0.00 0.00 0.00 0.12 0.29 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 18 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 -0.12 0.29 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0863 3183.1186 3205.4040 Red. masses -- 1.1058 1.0857 1.1017 Frc consts -- 6.3383 6.4811 6.6691 IR Inten -- 41.3629 8.3891 31.6093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.05 0.04 -0.02 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 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.05 -0.04 -0.02 5 1 0.00 0.00 0.00 0.52 -0.39 0.26 0.52 -0.40 0.26 6 1 0.00 0.00 0.00 -0.52 -0.39 -0.26 0.52 0.40 0.26 7 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.42 0.18 0.22 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.42 -0.18 0.22 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 14 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 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 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.348631528.199381667.61935 X 0.99994 0.00000 0.01114 Y 0.00000 1.00000 0.00000 Z -0.01114 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.05668 0.05194 Rotational constants (GHZ): 2.01119 1.18096 1.08223 Zero-point vibrational energy 525851.5 (Joules/Mol) 125.68152 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.59 230.98 340.19 359.85 503.45 (Kelvin) 527.92 571.63 703.77 840.82 893.60 919.10 1031.67 1070.05 1141.66 1147.03 1198.05 1201.61 1252.12 1370.08 1385.17 1387.20 1420.58 1438.09 1474.89 1481.63 1513.80 1534.47 1571.70 1607.75 1637.08 1661.73 1682.37 1713.64 1738.41 1754.07 1825.27 1854.78 1875.21 1907.95 1925.22 1939.71 1975.08 1985.01 2006.37 2010.36 2029.51 2097.18 2191.51 2217.05 2287.78 2429.44 4294.06 4412.04 4417.57 4422.83 4425.98 4442.33 4454.49 4459.75 4461.08 4487.66 4579.79 4611.86 Zero-point correction= 0.200286 (Hartree/Particle) Thermal correction to Energy= 0.208330 Thermal correction to Enthalpy= 0.209274 Thermal correction to Gibbs Free Energy= 0.167569 Sum of electronic and zero-point Energies= -500.384594 Sum of electronic and thermal Energies= -500.376550 Sum of electronic and thermal Enthalpies= -500.375606 Sum of electronic and thermal Free Energies= -500.417311 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.729 33.760 87.776 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.952 27.798 17.593 Vibration 1 0.606 1.942 3.277 Vibration 2 0.622 1.891 2.543 Vibration 3 0.655 1.785 1.829 Vibration 4 0.663 1.763 1.730 Vibration 5 0.727 1.575 1.167 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.839031D-77 -77.076222 -177.474560 Total V=0 0.111908D+16 15.048861 34.651283 Vib (Bot) 0.210249D-90 -90.677267 -208.792123 Vib (Bot) 1 0.187012D+01 0.271870 0.626004 Vib (Bot) 2 0.125908D+01 0.100052 0.230379 Vib (Bot) 3 0.830626D+00 -0.080594 -0.185575 Vib (Bot) 4 0.780313D+00 -0.107731 -0.248061 Vib (Bot) 5 0.527294D+00 -0.277947 -0.639996 Vib (Bot) 6 0.497218D+00 -0.303453 -0.698726 Vib (Bot) 7 0.449504D+00 -0.347266 -0.799610 Vib (Bot) 8 0.339221D+00 -0.469517 -1.081103 Vib (Bot) 9 0.259598D+00 -0.585699 -1.348621 Vib (V=0) 0.280425D+02 1.447816 3.333720 Vib (V=0) 1 0.243581D+01 0.386643 0.890279 Vib (V=0) 2 0.185472D+01 0.268279 0.617736 Vib (V=0) 3 0.146951D+01 0.167171 0.384926 Vib (V=0) 4 0.142676D+01 0.154352 0.355408 Vib (V=0) 5 0.122666D+01 0.088725 0.204298 Vib (V=0) 6 0.120514D+01 0.081038 0.186598 Vib (V=0) 7 0.117235D+01 0.069057 0.159010 Vib (V=0) 8 0.110421D+01 0.043052 0.099131 Vib (V=0) 9 0.106337D+01 0.026686 0.061448 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541334D+06 5.733465 13.201792 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000192 -0.000000043 -0.000000632 2 6 0.000000086 -0.000000012 -0.000000160 3 6 0.000000067 -0.000000023 -0.000000169 4 6 0.000000192 0.000000027 -0.000000633 5 1 0.000000386 0.000000007 -0.000000853 6 1 0.000000393 0.000000007 -0.000000850 7 6 -0.000000492 0.000000139 -0.000000028 8 1 -0.000000415 -0.000000100 0.000000059 9 1 -0.000000614 -0.000000032 -0.000000447 10 6 -0.000000464 -0.000000099 -0.000000054 11 1 -0.000000432 0.000000091 0.000000052 12 1 -0.000000607 0.000000033 -0.000000437 13 1 0.000000053 0.000000010 -0.000000214 14 1 0.000000053 -0.000000003 -0.000000211 15 6 0.000000311 -0.000000183 0.000000043 16 1 0.000000648 0.000000004 0.000000174 17 6 0.000000306 0.000000176 0.000000046 18 1 0.000000645 -0.000000004 0.000000175 19 6 0.000000071 -0.000000002 0.000000752 20 1 0.000000102 -0.000000001 0.000001103 21 1 -0.000000602 -0.000000001 0.000000837 22 8 0.000000055 0.000000087 0.000000724 23 8 0.000000065 -0.000000079 0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001103 RMS 0.000000379 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000154 RMS 0.000000054 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00337 0.00353 0.00384 0.01035 0.01352 Eigenvalues --- 0.01987 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03851 0.04035 0.04109 0.04339 0.04517 Eigenvalues --- 0.04586 0.04916 0.05682 0.06116 0.06570 Eigenvalues --- 0.06856 0.06869 0.07966 0.08251 0.08576 Eigenvalues --- 0.08621 0.08873 0.09555 0.09871 0.10195 Eigenvalues --- 0.10737 0.11118 0.11246 0.11535 0.12613 Eigenvalues --- 0.17426 0.18013 0.19612 0.19854 0.22187 Eigenvalues --- 0.23008 0.23859 0.24778 0.25533 0.26829 Eigenvalues --- 0.27085 0.29643 0.30015 0.31803 0.32111 Eigenvalues --- 0.33359 0.33492 0.33692 0.33892 0.33939 Eigenvalues --- 0.34038 0.34183 0.34442 0.35100 0.35944 Eigenvalues --- 0.36039 0.39406 0.53341 Angle between quadratic step and forces= 58.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86200 0.00000 0.00000 0.00000 0.00000 2.86200 R2 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.93687 0.00000 0.00000 0.00000 0.00000 2.93687 R5 2.06746 0.00000 0.00000 0.00000 0.00000 2.06746 R6 2.93146 0.00000 0.00000 0.00000 0.00000 2.93146 R7 2.86200 0.00000 0.00000 0.00000 0.00000 2.86200 R8 2.93687 0.00000 0.00000 0.00000 0.00000 2.93687 R9 2.06746 0.00000 0.00000 0.00000 0.00000 2.06746 R10 2.93146 0.00000 0.00000 0.00000 0.00000 2.93146 R11 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R12 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 R13 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R14 2.93752 0.00000 0.00000 0.00000 0.00000 2.93752 R15 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 R16 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R17 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 R18 2.93822 0.00000 0.00000 0.00000 0.00000 2.93822 R19 2.69854 0.00000 0.00000 0.00000 0.00000 2.69854 R20 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 R21 2.69854 0.00000 0.00000 0.00000 0.00000 2.69854 R22 2.07262 0.00000 0.00000 0.00000 0.00000 2.07263 R23 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 R24 2.66936 0.00000 0.00000 0.00000 0.00000 2.66936 R25 2.66936 0.00000 0.00000 0.00000 0.00000 2.66936 A1 1.99683 0.00000 0.00000 0.00000 0.00000 1.99683 A2 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A3 2.16225 0.00000 0.00000 0.00000 0.00000 2.16225 A4 1.88607 0.00000 0.00000 0.00000 0.00000 1.88607 A5 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A6 1.85611 0.00000 0.00000 0.00000 0.00000 1.85611 A7 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A8 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A9 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A10 1.88607 0.00000 0.00000 0.00000 0.00000 1.88607 A11 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A12 1.85611 0.00000 0.00000 0.00000 0.00000 1.85611 A13 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A14 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A15 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A16 1.99683 0.00000 0.00000 0.00000 0.00000 1.99683 A17 2.16225 0.00000 0.00000 0.00000 0.00000 2.16225 A18 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A19 1.90250 0.00000 0.00000 0.00000 0.00000 1.90250 A20 1.90208 0.00000 0.00000 0.00000 0.00000 1.90208 A21 1.91089 0.00000 0.00000 0.00000 0.00000 1.91089 A22 1.86646 0.00000 0.00000 0.00000 0.00000 1.86646 A23 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A24 1.93630 0.00000 0.00000 0.00000 0.00000 1.93630 A25 1.91089 0.00000 0.00000 0.00000 0.00000 1.91089 A26 1.90250 0.00000 0.00000 0.00000 0.00000 1.90250 A27 1.90208 0.00000 0.00000 0.00000 0.00000 1.90208 A28 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A29 1.93630 0.00000 0.00000 0.00000 0.00000 1.93630 A30 1.86646 0.00000 0.00000 0.00000 0.00000 1.86646 A31 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A32 1.91142 0.00000 0.00000 0.00000 0.00000 1.91142 A33 1.98825 0.00000 0.00000 0.00000 0.00000 1.98825 A34 1.95302 0.00000 0.00000 0.00000 0.00000 1.95302 A35 1.86932 0.00000 0.00000 0.00000 0.00000 1.86932 A36 1.83113 0.00000 0.00000 0.00000 0.00000 1.83113 A37 1.91142 0.00000 0.00000 0.00000 0.00000 1.91142 A38 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A39 1.98825 0.00000 0.00000 0.00000 0.00000 1.98825 A40 1.95302 0.00000 0.00000 0.00000 0.00000 1.95302 A41 1.83113 0.00000 0.00000 0.00000 0.00000 1.83113 A42 1.86932 0.00000 0.00000 0.00000 0.00000 1.86932 A43 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A44 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 A45 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 A46 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A47 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A48 1.89027 0.00000 0.00000 0.00000 0.00000 1.89027 A49 1.90401 0.00000 0.00000 0.00000 0.00000 1.90401 A50 1.90401 0.00000 0.00000 0.00000 0.00000 1.90401 D1 -1.00827 0.00000 0.00000 0.00000 0.00000 -1.00827 D2 3.13305 0.00000 0.00000 0.00000 0.00000 3.13305 D3 1.02928 0.00000 0.00000 0.00000 0.00000 1.02928 D4 2.11840 0.00000 0.00000 0.00000 0.00000 2.11840 D5 -0.02348 0.00000 0.00000 0.00000 0.00000 -0.02348 D6 -2.12724 0.00000 0.00000 0.00000 0.00000 -2.12724 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12629 0.00000 0.00000 0.00000 0.00000 3.12629 D9 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.08754 0.00000 0.00000 0.00000 0.00000 3.08754 D12 -1.16438 0.00000 0.00000 0.00000 0.00000 -1.16438 D13 0.95636 0.00000 0.00000 0.00000 0.00000 0.95636 D14 -1.03256 0.00000 0.00000 0.00000 0.00000 -1.03256 D15 0.99870 0.00000 0.00000 0.00000 0.00000 0.99870 D16 3.11944 0.00000 0.00000 0.00000 0.00000 3.11944 D17 1.07862 0.00000 0.00000 0.00000 0.00000 1.07861 D18 3.10988 0.00000 0.00000 0.00000 0.00000 3.10988 D19 -1.05257 0.00000 0.00000 0.00000 0.00000 -1.05257 D20 -0.97534 0.00000 0.00000 0.00000 0.00000 -0.97534 D21 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D22 -3.01958 0.00000 0.00000 0.00000 0.00000 -3.01958 D23 1.05290 0.00000 0.00000 0.00000 0.00000 1.05290 D24 -3.08327 0.00000 0.00000 0.00000 0.00000 -3.08327 D25 -0.99134 0.00000 0.00000 0.00000 0.00000 -0.99134 D26 -3.11048 0.00000 0.00000 0.00000 0.00000 -3.11048 D27 -0.96346 0.00000 0.00000 0.00000 0.00000 -0.96346 D28 1.12847 0.00000 0.00000 0.00000 0.00000 1.12847 D29 1.00827 0.00000 0.00000 0.00000 0.00000 1.00827 D30 -2.11840 0.00000 0.00000 0.00000 0.00000 -2.11840 D31 -3.13305 0.00000 0.00000 0.00000 0.00000 -3.13305 D32 0.02348 0.00000 0.00000 0.00000 0.00000 0.02348 D33 -1.02928 0.00000 0.00000 0.00000 0.00000 -1.02928 D34 2.12724 0.00000 0.00000 0.00000 0.00000 2.12724 D35 -0.95636 0.00000 0.00000 0.00000 0.00000 -0.95636 D36 -3.08754 0.00000 0.00000 0.00000 0.00000 -3.08754 D37 1.16438 0.00000 0.00000 0.00000 0.00000 1.16438 D38 -3.11944 0.00000 0.00000 0.00000 0.00000 -3.11944 D39 1.03256 0.00000 0.00000 0.00000 0.00000 1.03256 D40 -0.99870 0.00000 0.00000 0.00000 0.00000 -0.99870 D41 1.05257 0.00000 0.00000 0.00000 0.00000 1.05257 D42 -1.07862 0.00000 0.00000 0.00000 0.00000 -1.07861 D43 -3.10988 0.00000 0.00000 0.00000 0.00000 -3.10988 D44 -1.17167 0.00000 0.00000 0.00000 0.00000 -1.17167 D45 0.97534 0.00000 0.00000 0.00000 0.00000 0.97534 D46 3.01958 0.00000 0.00000 0.00000 0.00000 3.01958 D47 3.08327 0.00000 0.00000 0.00000 0.00000 3.08327 D48 -1.05290 0.00000 0.00000 0.00000 0.00000 -1.05290 D49 0.99134 0.00000 0.00000 0.00000 0.00000 0.99134 D50 0.96346 0.00000 0.00000 0.00000 0.00000 0.96346 D51 3.11048 0.00000 0.00000 0.00000 0.00000 3.11048 D52 -1.12847 0.00000 0.00000 0.00000 0.00000 -1.12847 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 D55 -2.09998 0.00000 0.00000 0.00000 0.00000 -2.09998 D56 -2.10580 0.00000 0.00000 0.00000 0.00000 -2.10580 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07740 0.00000 0.00000 0.00000 0.00000 2.07741 D59 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 D60 -2.07740 0.00000 0.00000 0.00000 0.00000 -2.07741 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12149 0.00000 0.00000 0.00000 0.00000 -2.12149 D64 2.14072 0.00000 0.00000 0.00000 0.00000 2.14072 D65 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02097 0.00000 0.00000 0.00000 0.00000 -2.02097 D68 -2.14072 0.00000 0.00000 0.00000 0.00000 -2.14072 D69 2.02097 0.00000 0.00000 0.00000 0.00000 2.02097 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.88918 0.00000 0.00000 0.00000 0.00000 -1.88918 D72 2.27911 0.00000 0.00000 0.00000 0.00000 2.27911 D73 0.20100 0.00000 0.00000 0.00000 0.00000 0.20101 D74 1.88918 0.00000 0.00000 0.00000 0.00000 1.88918 D75 -0.20100 0.00000 0.00000 0.00000 0.00000 -0.20101 D76 -2.27911 0.00000 0.00000 0.00000 0.00000 -2.27911 D77 2.40504 0.00000 0.00000 0.00000 0.00000 2.40504 D78 -1.77863 0.00000 0.00000 0.00001 0.00001 -1.77862 D79 0.33570 0.00000 0.00000 0.00000 0.00000 0.33571 D80 -2.40504 0.00000 0.00000 0.00000 0.00000 -2.40504 D81 1.77863 0.00000 0.00000 -0.00001 -0.00001 1.77862 D82 -0.33570 0.00000 0.00000 0.00000 0.00000 -0.33571 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-2.719189D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3396 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5541 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5513 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5541 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5513 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0948 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0945 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5545 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0948 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0945 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0943 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5548 -DE/DX = 0.0 ! ! R19 R(15,23) 1.428 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0943 -DE/DX = 0.0 ! ! R21 R(17,22) 1.428 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0968 -DE/DX = 0.0 ! ! R23 R(19,21) 1.1025 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4126 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4126 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4097 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6968 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8876 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.0636 -DE/DX = 0.0 ! ! A5 A(1,2,14) 112.741 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.3472 -DE/DX = 0.0 ! ! A7 A(7,2,14) 110.7373 -DE/DX = 0.0 ! ! A8 A(7,2,17) 108.859 -DE/DX = 0.0 ! ! A9 A(14,2,17) 109.9287 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.0636 -DE/DX = 0.0 ! ! A11 A(4,3,13) 112.741 -DE/DX = 0.0 ! ! A12 A(4,3,15) 106.3472 -DE/DX = 0.0 ! ! A13 A(10,3,13) 110.7373 -DE/DX = 0.0 ! ! A14 A(10,3,15) 108.859 -DE/DX = 0.0 ! ! A15 A(13,3,15) 109.9287 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4097 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8876 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6968 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.0055 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.9809 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.4861 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.9404 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.4152 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.9415 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.4861 -DE/DX = 0.0 ! ! A26 A(3,10,11) 109.0055 -DE/DX = 0.0 ! ! A27 A(3,10,12) 108.9809 -DE/DX = 0.0 ! ! A28 A(7,10,11) 111.4151 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.9415 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.9404 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.452 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5163 -DE/DX = 0.0 ! ! A33 A(3,15,23) 113.9186 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9001 -DE/DX = 0.0 ! ! A35 A(16,15,23) 107.1043 -DE/DX = 0.0 ! ! A36 A(17,15,23) 104.9161 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.5163 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.452 -DE/DX = 0.0 ! ! A39 A(2,17,22) 113.9186 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9001 -DE/DX = 0.0 ! ! A41 A(15,17,22) 104.9161 -DE/DX = 0.0 ! ! A42 A(18,17,22) 107.1043 -DE/DX = 0.0 ! ! A43 A(20,19,21) 109.4111 -DE/DX = 0.0 ! ! A44 A(20,19,22) 109.0576 -DE/DX = 0.0 ! ! A45 A(20,19,23) 109.0576 -DE/DX = 0.0 ! ! A46 A(21,19,22) 110.4878 -DE/DX = 0.0 ! ! A47 A(21,19,23) 110.4878 -DE/DX = 0.0 ! ! A48 A(22,19,23) 108.3047 -DE/DX = 0.0 ! ! A49 A(17,22,19) 109.0917 -DE/DX = 0.0 ! ! A50 A(15,23,19) 109.0917 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.7695 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.5103 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 58.9733 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.3751 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.3451 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -121.8821 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.1233 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.1233 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 176.9032 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.714 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.7954 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -59.1615 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.2213 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 178.7307 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 61.8001 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 178.1829 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -60.3077 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -55.8831 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 67.1319 -DE/DX = 0.0 ! ! D22 D(1,2,17,22) -173.0095 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 60.3264 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -176.6585 -DE/DX = 0.0 ! ! D25 D(7,2,17,22) -56.7999 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2174 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -55.2023 -DE/DX = 0.0 ! ! D28 D(14,2,17,22) 64.6563 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.7695 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -121.3751 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.5103 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.3451 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -58.9733 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 121.8821 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -54.7954 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -176.9032 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.714 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -178.7307 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 59.1614 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.2213 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 60.3077 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -61.8001 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -178.1829 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -67.1319 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 55.8831 -DE/DX = 0.0 ! ! D46 D(4,3,15,23) 173.0095 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 176.6585 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -60.3265 -DE/DX = 0.0 ! ! D49 D(10,3,15,23) 56.7999 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 55.2023 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2174 -DE/DX = 0.0 ! ! D52 D(13,3,15,23) -64.6563 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 120.6533 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.3202 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -120.6533 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 119.0265 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.3202 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -119.0265 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -121.5526 -DE/DX = 0.0 ! ! D64 D(3,15,17,22) 122.6542 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 121.5526 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D67 D(16,15,17,22) -115.7933 -DE/DX = 0.0 ! ! D68 D(23,15,17,2) -122.6542 -DE/DX = 0.0 ! ! D69 D(23,15,17,18) 115.7933 -DE/DX = 0.0 ! ! D70 D(23,15,17,22) 0.0 -DE/DX = 0.0 ! ! D71 D(3,15,23,19) -108.2422 -DE/DX = 0.0 ! ! D72 D(16,15,23,19) 130.5835 -DE/DX = 0.0 ! ! D73 D(17,15,23,19) 11.5167 -DE/DX = 0.0 ! ! D74 D(2,17,22,19) 108.2422 -DE/DX = 0.0 ! ! D75 D(15,17,22,19) -11.5167 -DE/DX = 0.0 ! ! D76 D(18,17,22,19) -130.5835 -DE/DX = 0.0 ! ! D77 D(20,19,22,17) 137.7985 -DE/DX = 0.0 ! ! D78 D(21,19,22,17) -101.9077 -DE/DX = 0.0 ! ! D79 D(23,19,22,17) 19.2343 -DE/DX = 0.0 ! ! D80 D(20,19,23,15) -137.7985 -DE/DX = 0.0 ! ! D81 D(21,19,23,15) 101.9077 -DE/DX = 0.0 ! ! 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US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 1 hours 1 minutes 53.4 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Mar 8 16:32:56 2018.