Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10044841/Gau-13186.inp" -scrdir="/home/scan-user-1/run/10044841/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13187. 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 13-Mar-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1497443.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.75872 -0.69372 -0.97172 C 1.19511 -1.36458 0.07728 C 1.193 1.36447 0.07912 C -0.75835 0.69549 -0.97006 H -0.50563 -1.34314 -1.79308 H -0.5069 1.34607 -1.7911 C 2.10993 -0.70266 -0.72735 H 2.64977 -1.24227 -1.50311 C 2.10925 0.70509 -0.72622 H 2.64857 1.2465 -1.50107 H 1.08729 2.44471 -0.01025 H 1.08997 -2.44467 -0.01444 C 0.79233 0.77772 1.41739 H 1.50806 1.14007 2.16836 H -0.18093 1.18165 1.71705 C 0.79269 -0.78046 1.41604 H 1.50763 -1.14375 2.16734 H -0.18075 -1.1854 1.71388 O -1.8157 -1.14801 -0.18674 O -1.81602 1.14787 -0.18441 C -2.40438 -0.00071 0.41851 H -2.20077 -0.00186 1.49813 H -3.48771 -0.00074 0.23958 Add virtual bond connecting atoms C1 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms C4 and C3 Dist= 4.37D+00. Add virtual bond connecting atoms H22 and H15 Dist= 4.44D+00. Add virtual bond connecting atoms H22 and H18 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3169 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0772 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.3928 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3865 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.3143 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.3867 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5152 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(4,20) 1.393 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0883 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.4078 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(15,22) 2.3512 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0989 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0956 calculate D2E/DX2 analytically ! ! R23 R(18,22) 2.3511 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 106.7855 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 88.4263 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 106.8798 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 127.1353 calculate D2E/DX2 analytically ! ! A5 A(4,1,19) 109.0083 calculate D2E/DX2 analytically ! ! A6 A(5,1,19) 114.2933 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 98.9414 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 99.6495 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 93.6952 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 119.2276 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 120.2644 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 115.5399 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 98.9969 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 99.6524 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 93.756 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 119.2174 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 120.235 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 115.5264 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 106.8473 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 127.0886 calculate D2E/DX2 analytically ! ! A21 A(1,4,20) 108.9785 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 88.518 calculate D2E/DX2 analytically ! ! A23 A(3,4,20) 106.8952 calculate D2E/DX2 analytically ! ! A24 A(6,4,20) 114.2635 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 120.2814 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 118.464 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 119.7775 calculate D2E/DX2 analytically ! ! A28 A(3,9,7) 118.4435 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 120.2905 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 119.7806 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 107.6786 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.4957 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7323 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6717 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.2799 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 111.6631 calculate D2E/DX2 analytically ! ! A37 A(13,15,22) 123.5119 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7286 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 107.6895 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 109.4952 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 109.2782 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 111.6651 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6647 calculate D2E/DX2 analytically ! ! A44 A(16,18,22) 123.5304 calculate D2E/DX2 analytically ! ! A45 A(1,19,21) 106.8814 calculate D2E/DX2 analytically ! ! A46 A(4,20,21) 106.8869 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3919 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.8821 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.7837 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.8914 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.791 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0592 calculate D2E/DX2 analytically ! ! A53 A(15,22,18) 60.447 calculate D2E/DX2 analytically ! ! A54 A(15,22,21) 104.4879 calculate D2E/DX2 analytically ! ! A55 A(18,22,21) 104.4739 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -56.5176 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -178.3969 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 64.9096 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 71.9825 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -49.8967 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -166.5903 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,7) -173.072 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,12) 65.0488 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,16) -51.6448 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0026 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 101.2451 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,20) -115.1692 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -101.0978 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.1499 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,20) 143.7356 calculate D2E/DX2 analytically ! ! D16 D(19,1,4,3) 115.1285 calculate D2E/DX2 analytically ! ! D17 D(19,1,4,6) -143.6238 calculate D2E/DX2 analytically ! ! D18 D(19,1,4,20) -0.0382 calculate D2E/DX2 analytically ! ! D19 D(2,1,19,21) 109.4575 calculate D2E/DX2 analytically ! ! D20 D(4,1,19,21) -5.6127 calculate D2E/DX2 analytically ! ! D21 D(5,1,19,21) -154.4879 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -100.8633 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) 65.2436 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,8) 5.5442 calculate D2E/DX2 analytically ! ! D25 D(12,2,7,9) 171.6511 calculate D2E/DX2 analytically ! ! D26 D(16,2,7,8) 159.5032 calculate D2E/DX2 analytically ! ! D27 D(16,2,7,9) -34.3899 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,13) -70.0363 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,17) 169.3452 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,18) 54.9168 calculate D2E/DX2 analytically ! ! D31 D(7,2,16,13) 32.5558 calculate D2E/DX2 analytically ! ! D32 D(7,2,16,17) -88.0626 calculate D2E/DX2 analytically ! ! D33 D(7,2,16,18) 157.5089 calculate D2E/DX2 analytically ! ! D34 D(12,2,16,13) -172.5703 calculate D2E/DX2 analytically ! ! D35 D(12,2,16,17) 66.8112 calculate D2E/DX2 analytically ! ! D36 D(12,2,16,18) -47.6172 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,1) 56.5291 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,6) -71.9676 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,20) 173.0869 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) 178.4151 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,6) 49.9184 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,20) -65.0271 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -64.8912 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,6) 166.6121 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,20) 51.6666 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,7) -65.2563 calculate D2E/DX2 analytically ! ! D47 D(4,3,9,10) 100.8124 calculate D2E/DX2 analytically ! ! D48 D(11,3,9,7) -171.699 calculate D2E/DX2 analytically ! ! D49 D(11,3,9,10) -5.6302 calculate D2E/DX2 analytically ! ! D50 D(13,3,9,7) 34.476 calculate D2E/DX2 analytically ! ! D51 D(13,3,9,10) -159.4552 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -169.3711 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) -54.94 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,16) 70.0135 calculate D2E/DX2 analytically ! ! D55 D(9,3,13,14) 87.9401 calculate D2E/DX2 analytically ! ! D56 D(9,3,13,15) -157.6289 calculate D2E/DX2 analytically ! ! D57 D(9,3,13,16) -32.6753 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,14) -66.8055 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,15) 47.6256 calculate D2E/DX2 analytically ! ! D60 D(11,3,13,16) 172.5791 calculate D2E/DX2 analytically ! ! D61 D(1,4,20,21) 5.6737 calculate D2E/DX2 analytically ! ! D62 D(3,4,20,21) -109.462 calculate D2E/DX2 analytically ! ! D63 D(6,4,20,21) 154.3806 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,3) -0.0376 calculate D2E/DX2 analytically ! ! D65 D(2,7,9,10) -166.1793 calculate D2E/DX2 analytically ! ! D66 D(8,7,9,3) 166.1412 calculate D2E/DX2 analytically ! ! D67 D(8,7,9,10) -0.0005 calculate D2E/DX2 analytically ! ! D68 D(3,13,15,22) 101.418 calculate D2E/DX2 analytically ! ! D69 D(14,13,15,22) -142.866 calculate D2E/DX2 analytically ! ! D70 D(16,13,15,22) -24.1525 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0643 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 119.7688 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -123.6969 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -119.63 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0745 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.6088 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 123.8273 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.4682 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0661 calculate D2E/DX2 analytically ! ! D80 D(13,15,22,18) 26.0769 calculate D2E/DX2 analytically ! ! D81 D(13,15,22,21) -72.5644 calculate D2E/DX2 analytically ! ! D82 D(2,16,18,22) -101.5143 calculate D2E/DX2 analytically ! ! D83 D(13,16,18,22) 24.0526 calculate D2E/DX2 analytically ! ! D84 D(17,16,18,22) 142.7609 calculate D2E/DX2 analytically ! ! D85 D(16,18,22,15) -26.0327 calculate D2E/DX2 analytically ! ! D86 D(16,18,22,21) 72.6324 calculate D2E/DX2 analytically ! ! D87 D(1,19,21,20) 9.0236 calculate D2E/DX2 analytically ! ! D88 D(1,19,21,22) -110.4757 calculate D2E/DX2 analytically ! ! D89 D(1,19,21,23) 128.3468 calculate D2E/DX2 analytically ! ! D90 D(4,20,21,19) -9.0469 calculate D2E/DX2 analytically ! ! D91 D(4,20,21,22) 110.4464 calculate D2E/DX2 analytically ! ! D92 D(4,20,21,23) -128.3654 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,15) 90.3071 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,18) 27.6572 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,15) -27.6539 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,18) -90.3037 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,15) -148.6809 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,18) 148.6692 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758717 -0.693722 -0.971716 2 6 0 1.195110 -1.364576 0.077283 3 6 0 1.192998 1.364472 0.079124 4 6 0 -0.758350 0.695493 -0.970062 5 1 0 -0.505627 -1.343139 -1.793084 6 1 0 -0.506895 1.346070 -1.791097 7 6 0 2.109926 -0.702664 -0.727354 8 1 0 2.649774 -1.242272 -1.503111 9 6 0 2.109254 0.705091 -0.726222 10 1 0 2.648568 1.246504 -1.501070 11 1 0 1.087288 2.444713 -0.010254 12 1 0 1.089968 -2.444667 -0.014435 13 6 0 0.792326 0.777721 1.417385 14 1 0 1.508059 1.140069 2.168361 15 1 0 -0.180934 1.181652 1.717047 16 6 0 0.792686 -0.780456 1.416039 17 1 0 1.507630 -1.143747 2.167340 18 1 0 -0.180745 -1.185399 1.713883 19 8 0 -1.815700 -1.148007 -0.186736 20 8 0 -1.816015 1.147870 -0.184411 21 6 0 -2.404382 -0.000706 0.418505 22 1 0 -2.200765 -0.001861 1.498128 23 1 0 -3.487712 -0.000741 0.239575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.316869 0.000000 3 C 3.024834 2.729049 0.000000 4 C 1.389216 3.026024 2.314321 0.000000 5 H 1.077238 2.528090 3.704274 2.212974 0.000000 6 H 2.212589 3.706112 2.527390 1.077301 2.689210 7 C 2.879046 1.386527 2.400878 3.200118 2.896050 8 H 3.493007 2.151430 3.379464 3.956562 3.170302 9 C 3.200344 2.401000 1.386683 2.877969 3.488702 10 H 3.956549 3.379568 2.151654 3.491801 4.091512 11 H 3.765889 3.811820 1.089075 2.717974 4.479250 12 H 2.720263 1.089065 3.811681 3.766976 2.631137 13 C 3.206038 2.558817 1.515176 2.848028 4.060768 14 H 4.284991 3.277772 2.124743 3.896660 5.090609 15 H 3.328710 3.326500 2.145671 2.791114 4.336014 16 C 2.848815 1.515061 2.558966 3.205872 3.507235 17 H 3.897759 2.124799 3.278842 4.284946 4.447237 18 H 2.790742 2.145586 3.325876 3.327904 3.525514 19 O 1.392760 3.030113 3.928803 2.264968 2.081999 20 O 2.264771 3.930362 3.028288 1.393035 3.241924 21 C 2.263007 3.864313 3.862646 2.263235 3.209131 22 H 2.942500 3.925272 3.924037 2.942588 3.937588 23 H 3.065104 4.880083 4.878381 3.065515 3.850528 6 7 8 9 10 6 H 0.000000 7 C 3.489500 0.000000 8 H 4.092311 1.088307 0.000000 9 C 2.896385 1.407756 2.165165 0.000000 10 H 3.170327 2.165185 2.488777 1.088291 0.000000 11 H 2.630558 3.386149 4.273622 2.140867 2.468974 12 H 4.480646 2.140827 2.468786 3.386231 4.273647 13 C 3.507899 2.920191 4.007466 2.516868 3.490383 14 H 4.447447 3.484691 4.523137 2.988185 3.844062 15 H 3.527089 3.843668 4.925214 3.382549 4.285623 16 C 4.061619 2.517003 3.490485 2.920528 4.007791 17 H 5.091829 2.989409 3.845310 3.486094 4.524629 18 H 4.335850 3.382284 4.285338 3.843457 4.924945 19 O 3.241507 3.987623 4.656414 4.373818 5.233626 20 O 2.081951 4.374046 5.234025 3.987148 4.655730 21 C 3.208832 4.710065 5.547845 4.709720 5.547306 22 H 3.937653 4.901627 5.837275 4.901406 5.836920 23 H 3.850039 5.723740 6.499776 5.723372 6.499184 11 12 13 14 15 11 H 0.000000 12 H 4.889383 0.000000 13 C 2.214502 3.538712 0.000000 14 H 2.574006 4.217787 1.098879 0.000000 15 H 2.487424 4.214666 1.095533 1.748746 0.000000 16 C 3.538759 2.214550 1.558178 2.183154 2.210975 17 H 4.218489 2.574291 2.183147 2.283816 2.908864 18 H 4.214056 2.487479 2.211022 2.909710 2.367053 19 O 4.622350 3.186522 3.617103 4.672167 3.424056 20 O 3.184541 4.623846 3.083213 4.072477 2.508022 21 C 4.284351 4.286125 3.438408 4.435150 2.833355 22 H 4.367177 4.368532 3.094004 3.938095 2.351243 23 H 5.193581 5.195426 4.506880 5.475344 3.809955 16 17 18 19 20 16 C 0.000000 17 H 1.098899 0.000000 18 H 1.095563 1.748705 0.000000 19 O 3.083449 4.072618 2.507355 0.000000 20 O 3.617347 4.672136 3.423707 2.295878 0.000000 21 C 3.438652 4.434953 2.833031 1.424487 1.424398 22 H 3.094139 3.937505 2.351126 2.073811 2.073849 23 H 4.507087 5.475051 3.809597 2.072097 2.072111 21 22 23 21 C 0.000000 22 H 1.098657 0.000000 23 H 1.098007 1.800053 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 -0.758717 -0.693722 -0.971716 2 6 0 1.195110 -1.364576 0.077283 3 6 0 1.192998 1.364472 0.079124 4 6 0 -0.758350 0.695493 -0.970062 5 1 0 -0.505627 -1.343139 -1.793084 6 1 0 -0.506895 1.346070 -1.791097 7 6 0 2.109926 -0.702664 -0.727354 8 1 0 2.649774 -1.242272 -1.503111 9 6 0 2.109254 0.705091 -0.726222 10 1 0 2.648568 1.246504 -1.501070 11 1 0 1.087288 2.444713 -0.010254 12 1 0 1.089968 -2.444667 -0.014435 13 6 0 0.792326 0.777721 1.417385 14 1 0 1.508059 1.140069 2.168361 15 1 0 -0.180934 1.181652 1.717047 16 6 0 0.792686 -0.780456 1.416039 17 1 0 1.507630 -1.143747 2.167340 18 1 0 -0.180745 -1.185399 1.713883 19 8 0 -1.815700 -1.148007 -0.186736 20 8 0 -1.816015 1.147870 -0.184411 21 6 0 -2.404382 -0.000706 0.418505 22 1 0 -2.200765 -0.001861 1.498128 23 1 0 -3.487712 -0.000741 0.239575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100721 1.0126998 0.9486403 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.433767304379 -1.310944600061 -1.836277095898 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 -1.433767304379 -1.310944600061 -1.836277095898 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 -1.433767304379 -1.310944600061 -1.836277095898 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.433767304379 -1.310944600061 -1.836277095898 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.258430561963 -2.578675152759 0.146043727773 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 2.258430561963 -2.578675152759 0.146043727773 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 2.258430561963 -2.578675152759 0.146043727773 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.258430561963 -2.578675152759 0.146043727773 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.254439764233 2.578478170976 0.149522713584 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 2.254439764233 2.578478170976 0.149522713584 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 2.254439764233 2.578478170976 0.149522713584 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.254439764233 2.578478170976 0.149522713584 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.433073620208 1.314291289595 -1.833151488874 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 -1.433073620208 1.314291289595 -1.833151488874 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 -1.433073620208 1.314291289595 -1.833151488874 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.433073620208 1.314291289595 -1.833151488874 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.955496589716 -2.538164904281 -3.388437670214 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 -0.955496589716 -2.538164904281 -3.388437670214 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.957892463025 2.543703619951 -3.384682784388 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 -0.957892463025 2.543703619951 -3.384682784388 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 3.987182337645 -1.327842850547 -1.374499838613 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 3.987182337645 -1.327842850547 -1.374499838613 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 3.987182337645 -1.327842850547 -1.374499838613 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 3.987182337645 -1.327842850547 -1.374499838613 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 5.007347150948 -2.347554249770 -2.840468114282 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 5.007347150948 -2.347554249770 -2.840468114282 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 3.985912598428 1.332428561728 -1.372360668631 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 C9 Shell 28 SP 3 bf 83 - 86 3.985912598428 1.332428561728 -1.372360668631 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 C9 Shell 29 SP 1 bf 87 - 90 3.985912598428 1.332428561728 -1.372360668631 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 3.985912598428 1.332428561728 -1.372360668631 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.005068418343 2.355550796462 -2.836611183245 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.005068418343 2.355550796462 -2.836611183245 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.054676935004 4.619837830260 -0.019377228721 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 2.054676935004 4.619837830260 -0.019377228721 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.059740856637 -4.619751329646 -0.027278173683 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 2.059740856637 -4.619751329646 -0.027278173683 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.497279349787 1.469679517391 2.678469497906 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.497279349787 1.469679517391 2.678469497906 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.497279349787 1.469679517391 2.678469497906 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.497279349787 1.469679517391 2.678469497906 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 2.849818744401 2.154417922498 4.097608470275 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 2.849818744401 2.154417922498 4.097608470275 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -0.341915461330 2.232998592341 3.244748610338 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -0.341915461330 2.232998592341 3.244748610338 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.497959477701 -1.474848279210 2.675925926531 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 C16 Shell 46 SP 3 bf 123 - 126 1.497959477701 -1.474848279210 2.675925926531 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 C16 Shell 47 SP 1 bf 127 - 130 1.497959477701 -1.474848279210 2.675925926531 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.497959477701 -1.474848279210 2.675925926531 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 2.849007797600 -2.161368855357 4.095679059894 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 2.849007797600 -2.161368855357 4.095679059894 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.341558566648 -2.240079540253 3.238769516854 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 -0.341558566648 -2.240079540253 3.238769516854 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431175752077 -2.169418718650 -0.352879876105 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 O19 Shell 54 SP 3 bf 142 - 145 -3.431175752077 -2.169418718650 -0.352879876105 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 O19 Shell 55 SP 1 bf 146 - 149 -3.431175752077 -2.169418718650 -0.352879876105 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431175752077 -2.169418718650 -0.352879876105 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431770760177 2.169160046176 -0.348486262846 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 O20 Shell 58 SP 3 bf 157 - 160 -3.431770760177 2.169160046176 -0.348486262846 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 O20 Shell 59 SP 1 bf 161 - 164 -3.431770760177 2.169160046176 -0.348486262846 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431770760177 2.169160046176 -0.348486262846 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543623383691 -0.001333971118 0.790859858289 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 C21 Shell 62 SP 3 bf 172 - 175 -4.543623383691 -0.001333971118 0.790859858289 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 C21 Shell 63 SP 1 bf 176 - 179 -4.543623383691 -0.001333971118 0.790859858289 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543623383691 -0.001333971118 0.790859858289 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.158843017820 -0.003516627473 2.831051655053 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.158843017820 -0.003516627473 2.831051655053 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.590820395234 -0.001399990910 0.452731161332 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.590820395234 -0.001399990910 0.452731161332 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5273339423 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668906 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.51D-01 2.23D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.28D-02 4.69D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.99D-04 2.10D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-06 9.82D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-09 4.71D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.72D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.25D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 387 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 -- -19.17688 -19.17678 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18645 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51152 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37327 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08377 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22883 0.23612 0.24270 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54652 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77535 0.79576 0.79877 0.81067 0.82848 Alpha virt. eigenvalues -- 0.84203 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91381 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02298 Alpha virt. eigenvalues -- 1.02721 1.09206 1.09919 1.11415 1.14919 Alpha virt. eigenvalues -- 1.15182 1.18941 1.20406 1.25129 1.26442 Alpha virt. eigenvalues -- 1.36727 1.37042 1.39833 1.42714 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66106 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79420 1.86000 1.87776 1.88533 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97836 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01938 2.04155 2.08888 Alpha virt. eigenvalues -- 2.12024 2.14079 2.16028 2.23007 2.25487 Alpha virt. eigenvalues -- 2.26205 2.27982 2.29195 2.30955 2.31853 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52230 2.54540 2.59889 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80386 2.86686 2.87992 2.94456 Alpha virt. eigenvalues -- 3.10579 3.13118 4.00625 4.10573 4.12767 Alpha virt. eigenvalues -- 4.25201 4.26810 4.36204 4.37019 4.44855 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17688 -19.17678 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00001 -0.00001 -0.00012 0.71004 -0.69427 2 2S 0.00030 0.00007 -0.00038 0.03501 -0.03520 3 2PX -0.00026 0.00004 -0.00006 -0.00041 0.00035 4 2PY -0.00015 -0.00002 -0.00014 -0.00024 -0.00010 5 2PZ 0.00021 -0.00003 0.00002 0.00061 -0.00066 6 3S -0.00225 0.00023 0.00089 -0.00737 0.01890 7 3PX 0.00104 -0.00037 -0.00066 -0.00005 -0.00024 8 3PY 0.00064 0.00007 0.00057 0.00042 0.00481 9 3PZ -0.00088 0.00041 0.00081 -0.00083 0.00264 10 4XX 0.00012 -0.00003 0.00007 -0.00646 0.00604 11 4YY 0.00010 -0.00011 -0.00003 -0.00652 0.00582 12 4ZZ 0.00006 -0.00004 -0.00003 -0.00642 0.00597 13 4XY 0.00008 0.00002 -0.00004 0.00009 0.00002 14 4XZ -0.00007 0.00001 -0.00018 -0.00019 0.00019 15 4YZ -0.00007 -0.00003 0.00000 0.00007 -0.00001 16 2 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00022 17 2S -0.00015 0.00003 0.00012 -0.00042 0.00084 18 2PX -0.00002 -0.00002 -0.00003 0.00010 -0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00009 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S 0.00108 -0.00038 -0.00079 0.00152 -0.00367 22 3PX 0.00008 0.00010 0.00019 -0.00091 0.00075 23 3PY 0.00044 -0.00022 -0.00067 0.00038 -0.00136 24 3PZ -0.00015 -0.00018 -0.00037 0.00000 0.00002 25 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 27 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 28 4XY 0.00001 0.00001 0.00002 -0.00007 0.00010 29 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00011 30 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00010 -0.00023 32 2S 0.00004 -0.00015 0.00012 -0.00040 -0.00085 33 2PX -0.00002 -0.00002 -0.00003 0.00010 0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00002 -0.00010 36 3S -0.00043 0.00106 -0.00080 0.00144 0.00371 37 3PX 0.00010 0.00008 0.00019 -0.00089 -0.00077 38 3PY 0.00024 -0.00043 0.00067 -0.00035 -0.00137 39 3PZ -0.00017 -0.00016 -0.00037 0.00000 -0.00002 40 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 41 4YY 0.00000 -0.00002 0.00004 -0.00019 -0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00021 43 4XY -0.00001 -0.00002 -0.00002 0.00007 0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 45 4YZ 0.00001 0.00000 0.00002 0.00003 0.00005 46 4 C 1S -0.00001 0.00001 -0.00012 0.69393 0.71038 47 2S 0.00005 0.00031 -0.00038 0.03419 0.03600 48 2PX 0.00005 -0.00026 -0.00006 -0.00040 -0.00036 49 2PY 0.00002 0.00015 0.00014 0.00024 -0.00010 50 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 51 3S 0.00032 -0.00224 0.00088 -0.00695 -0.01908 52 3PX -0.00041 0.00103 -0.00066 -0.00005 0.00024 53 3PY -0.00004 -0.00064 -0.00057 -0.00053 0.00480 54 3PZ 0.00044 -0.00086 0.00080 -0.00077 -0.00265 55 4XX -0.00004 0.00012 0.00007 -0.00632 -0.00619 56 4YY -0.00011 0.00010 -0.00003 -0.00638 -0.00597 57 4ZZ -0.00004 0.00005 -0.00003 -0.00628 -0.00612 58 4XY -0.00002 -0.00008 0.00004 -0.00009 0.00002 59 4XZ 0.00002 -0.00007 -0.00018 -0.00019 -0.00019 60 4YZ 0.00003 0.00007 0.00000 -0.00007 -0.00001 61 5 H 1S 0.00011 0.00005 0.00006 -0.00026 0.00012 62 2S 0.00003 0.00012 0.00039 0.00140 -0.00068 63 6 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 64 2S 0.00011 0.00004 0.00039 0.00139 0.00072 65 7 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 66 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 67 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 68 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 69 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 70 3S -0.00111 0.00037 0.00019 0.00039 0.00111 71 3PX 0.00043 -0.00017 -0.00024 0.00003 -0.00054 72 3PY -0.00010 0.00025 0.00025 -0.00018 0.00035 73 3PZ -0.00024 0.00015 0.00019 -0.00007 0.00056 74 4XX 0.00001 0.00000 -0.00001 -0.00007 0.00003 75 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 76 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 77 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 78 4XZ 0.00002 0.00000 -0.00002 0.00000 0.00001 79 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 80 8 H 1S 0.00002 0.00001 0.00003 0.00001 0.00002 81 2S -0.00006 0.00008 0.00012 -0.00020 0.00028 82 9 C 1S 0.00000 0.00002 -0.00002 -0.00008 -0.00004 83 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 84 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 85 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 86 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 87 3S 0.00042 -0.00109 0.00019 0.00042 -0.00109 88 3PX -0.00018 0.00043 -0.00024 0.00001 0.00054 89 3PY -0.00025 0.00009 -0.00025 0.00017 0.00036 90 3PZ 0.00016 -0.00024 0.00019 -0.00006 -0.00056 91 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 92 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 93 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 94 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 95 4XZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 96 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00006 97 10 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 98 2S 0.00008 -0.00006 0.00012 -0.00020 -0.00028 99 11 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 100 2S -0.00005 0.00009 -0.00025 -0.00007 0.00000 101 12 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 102 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 103 13 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 104 2S -0.00006 -0.00002 -0.00005 -0.00011 -0.00029 105 2PX 0.00002 -0.00002 0.00006 0.00013 0.00015 106 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 107 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 108 3S 0.00050 -0.00001 0.00051 -0.00024 0.00028 109 3PX -0.00005 -0.00011 -0.00002 -0.00052 -0.00141 110 3PY -0.00008 0.00018 0.00001 -0.00018 -0.00084 111 3PZ -0.00027 0.00037 -0.00042 -0.00026 -0.00057 112 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 113 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 114 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 115 4XY 0.00000 0.00000 -0.00002 -0.00002 0.00005 116 4XZ -0.00001 0.00003 -0.00003 -0.00001 -0.00003 117 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 118 14 H 1S 0.00000 -0.00003 0.00001 0.00005 0.00013 119 2S 0.00006 -0.00011 0.00012 0.00048 0.00083 120 15 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 121 2S 0.00000 -0.00045 0.00010 -0.00027 -0.00023 122 16 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 123 2S -0.00002 -0.00006 -0.00005 -0.00012 0.00029 124 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 125 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 126 2PZ -0.00003 0.00000 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0.01320 0.00008 0.00114 0.00004 -0.00351 147 3PX 0.00036 -0.00010 -0.00053 0.00028 -0.00045 148 3PY 0.00038 0.00010 -0.00039 -0.00072 -0.00032 149 3PZ -0.00015 0.00000 0.00039 -0.00014 -0.00008 150 4XX -0.00822 -0.00015 -0.00010 -0.00016 0.00038 151 4YY -0.00830 -0.00021 -0.00050 -0.00004 0.00038 152 4ZZ -0.00823 -0.00015 -0.00002 -0.00008 0.00034 153 4XY 0.00001 -0.00001 0.00016 -0.00010 0.00017 154 4XZ 0.00004 0.00002 0.00020 0.00032 -0.00037 155 4YZ -0.00002 0.00000 -0.00020 0.00005 -0.00013 156 20 O 1S -0.02057 0.99249 -0.00007 -0.00003 -0.00014 157 2S -0.00047 0.02573 0.00001 0.00009 -0.00035 158 2PX -0.00001 0.00026 0.00009 -0.00008 -0.00006 159 2PY 0.00004 -0.00088 0.00000 -0.00004 0.00003 160 2PZ 0.00002 -0.00010 -0.00006 0.00006 0.00002 161 3S -0.00047 0.01319 0.00114 -0.00003 0.00352 162 3PX -0.00011 0.00035 -0.00053 0.00028 0.00045 163 3PY -0.00009 -0.00038 0.00039 0.00073 -0.00030 164 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00007 165 4XX 0.00019 -0.00822 -0.00010 -0.00015 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0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01936 186 22 H 1S 0.54161 187 2S 0.31781 188 23 H 1S 0.54013 189 2S 0.30935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923564 0.109514 -0.006332 0.490225 0.381022 -0.042174 2 C 0.109514 4.999106 -0.022709 -0.006313 -0.018572 0.001042 3 C -0.006332 -0.022709 4.999439 0.109809 0.001040 -0.018693 4 C 0.490225 -0.006313 0.109809 4.923859 -0.042185 0.381029 5 H 0.381022 -0.018572 0.001040 -0.042185 0.540614 -0.000191 6 H -0.042174 0.001042 -0.018693 0.381029 -0.000191 0.540804 7 C -0.016775 0.553620 -0.043917 -0.022804 -0.004211 0.002103 8 H 0.000633 -0.052125 0.006078 -0.000073 0.000297 0.000020 9 C -0.022867 -0.043977 0.553207 -0.017022 0.002111 -0.004218 10 H -0.000075 0.006076 -0.052129 0.000629 0.000020 0.000299 11 H 0.001104 0.000138 0.361909 -0.008924 -0.000034 -0.000385 12 H -0.008883 0.361918 0.000136 0.001095 -0.000375 -0.000033 13 C -0.014443 -0.033031 0.374438 -0.004171 0.000286 0.000467 14 H 0.000341 0.002377 -0.039431 0.002067 0.000003 -0.000059 15 H 0.000554 0.001393 -0.033814 -0.010481 -0.000050 0.000522 16 C -0.004070 0.374522 -0.033017 -0.014393 0.000456 0.000285 17 H 0.002061 -0.039443 0.002391 0.000341 -0.000059 0.000003 18 H -0.010528 -0.033807 0.001383 0.000553 0.000522 -0.000050 19 O 0.230714 -0.010785 -0.000390 -0.039173 -0.036727 0.002499 20 O -0.039167 -0.000387 -0.010809 0.230567 0.002501 -0.036741 21 C -0.058166 0.000262 0.000260 -0.058185 0.005652 0.005646 22 H 0.004893 0.000712 0.000715 0.004880 -0.000393 -0.000394 23 H 0.003977 -0.000074 -0.000074 0.003986 0.000081 0.000082 7 8 9 10 11 12 1 C -0.016775 0.000633 -0.022867 -0.000075 0.001104 -0.008883 2 C 0.553620 -0.052125 -0.043977 0.006076 0.000138 0.361918 3 C -0.043917 0.006078 0.553207 -0.052129 0.361909 0.000136 4 C -0.022804 -0.000073 -0.017022 0.000629 -0.008924 0.001095 5 H -0.004211 0.000297 0.002111 0.000020 -0.000034 -0.000375 6 H 0.002103 0.000020 -0.004218 0.000299 -0.000385 -0.000033 7 C 4.905855 0.367122 0.509930 -0.051735 0.007381 -0.042415 8 H 0.367122 0.624236 -0.051766 -0.007408 -0.000145 -0.007996 9 C 0.509930 -0.051766 4.906638 0.367141 -0.042418 0.007378 10 H -0.051735 -0.007408 0.367141 0.624204 -0.007992 -0.000145 11 H 0.007381 -0.000145 -0.042418 -0.007992 0.613637 -0.000004 12 H -0.042415 -0.007996 0.007378 -0.000145 -0.000004 0.613631 13 C -0.031234 -0.000156 -0.023503 0.005697 -0.051193 0.005215 14 H 0.001693 -0.000001 -0.005875 -0.000050 -0.000657 -0.000112 15 H 0.001072 0.000017 0.003498 -0.000199 -0.000667 -0.000156 16 C -0.023536 0.005699 -0.031226 -0.000155 0.005214 -0.051205 17 H -0.005854 -0.000050 0.001684 -0.000001 -0.000112 -0.000655 18 H 0.003488 -0.000199 0.001075 0.000017 -0.000156 -0.000665 19 O 0.000576 -0.000014 0.000475 0.000001 -0.000011 0.000523 20 O 0.000473 0.000001 0.000584 -0.000014 0.000524 -0.000011 21 C -0.000126 0.000000 -0.000127 0.000000 -0.000038 -0.000038 22 H -0.000061 0.000000 -0.000062 0.000000 0.000009 0.000009 23 H 0.000006 0.000000 0.000006 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.014443 0.000341 0.000554 -0.004070 0.002061 -0.010528 2 C -0.033031 0.002377 0.001393 0.374522 -0.039443 -0.033807 3 C 0.374438 -0.039431 -0.033814 -0.033017 0.002391 0.001383 4 C -0.004171 0.002067 -0.010481 -0.014393 0.000341 0.000553 5 H 0.000286 0.000003 -0.000050 0.000456 -0.000059 0.000522 6 H 0.000467 -0.000059 0.000522 0.000285 0.000003 -0.000050 7 C -0.031234 0.001693 0.001072 -0.023536 -0.005854 0.003488 8 H -0.000156 -0.000001 0.000017 0.005699 -0.000050 -0.000199 9 C -0.023503 -0.005875 0.003498 -0.031226 0.001684 0.001075 10 H 0.005697 -0.000050 -0.000199 -0.000155 -0.000001 0.000017 11 H -0.051193 -0.000657 -0.000667 0.005214 -0.000112 -0.000156 12 H 0.005215 -0.000112 -0.000156 -0.051205 -0.000655 -0.000665 13 C 5.060596 0.375812 0.352765 0.333672 -0.034072 -0.027667 14 H 0.375812 0.602082 -0.042557 -0.034050 -0.012449 0.004407 15 H 0.352765 -0.042557 0.605910 -0.027677 0.004403 -0.012409 16 C 0.333672 -0.034050 -0.027677 5.060533 0.375835 0.352733 17 H -0.034072 -0.012449 0.004403 0.375835 0.602115 -0.042585 18 H -0.027667 0.004407 -0.012409 0.352733 -0.042585 0.605962 19 O 0.000324 -0.000028 0.000122 -0.004502 0.000029 0.013093 20 O -0.004489 0.000029 0.013059 0.000317 -0.000028 0.000124 21 C -0.000443 -0.000014 -0.000289 -0.000447 -0.000014 -0.000292 22 H 0.000519 0.000088 -0.001797 0.000526 0.000088 -0.001805 23 H 0.000065 -0.000002 0.000258 0.000065 -0.000002 0.000259 19 20 21 22 23 1 C 0.230714 -0.039167 -0.058166 0.004893 0.003977 2 C -0.010785 -0.000387 0.000262 0.000712 -0.000074 3 C -0.000390 -0.010809 0.000260 0.000715 -0.000074 4 C -0.039173 0.230567 -0.058185 0.004880 0.003986 5 H -0.036727 0.002501 0.005652 -0.000393 0.000081 6 H 0.002499 -0.036741 0.005646 -0.000394 0.000082 7 C 0.000576 0.000473 -0.000126 -0.000061 0.000006 8 H -0.000014 0.000001 0.000000 0.000000 0.000000 9 C 0.000475 0.000584 -0.000127 -0.000062 0.000006 10 H 0.000001 -0.000014 0.000000 0.000000 0.000000 11 H -0.000011 0.000524 -0.000038 0.000009 0.000000 12 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 13 C 0.000324 -0.004489 -0.000443 0.000519 0.000065 14 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 15 H 0.000122 0.013059 -0.000289 -0.001797 0.000258 16 C -0.004502 0.000317 -0.000447 0.000526 0.000065 17 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 18 H 0.013093 0.000124 -0.000292 -0.001805 0.000259 19 O 8.190449 -0.042480 0.255593 -0.050917 -0.035479 20 O -0.042480 8.190692 0.255716 -0.050921 -0.035491 21 C 0.255593 0.255716 4.669033 0.360638 0.366206 22 H -0.050917 -0.050921 0.360638 0.665453 -0.072758 23 H -0.035479 -0.035491 0.366206 -0.072758 0.618374 Mulliken charges: 1 1 C 0.074878 2 C -0.149456 3 C -0.149490 4 C 0.074684 5 H 0.168191 6 H 0.168136 7 C -0.110648 8 H 0.115831 9 C -0.110666 10 H 0.115820 11 H 0.122819 12 H 0.122790 13 C -0.285455 14 H 0.146384 15 H 0.146521 16 C -0.285579 17 H 0.146373 18 H 0.146546 19 O -0.473893 20 O -0.474050 21 C 0.199173 22 H 0.140578 23 H 0.150514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.243069 2 C -0.026666 3 C -0.026671 4 C 0.242820 7 C 0.005182 9 C 0.005154 13 C 0.007450 16 C 0.007340 19 O -0.473893 20 O -0.474050 21 C 0.490265 APT charges: 1 1 C -0.404861 2 C -0.690804 3 C -0.691199 4 C -0.405509 5 H 0.522800 6 H 0.522980 7 C -0.405476 8 H 0.579662 9 C -0.405395 10 H 0.579663 11 H 0.476045 12 H 0.476030 13 C -0.855523 14 H 0.553078 15 H 0.329388 16 C -0.855648 17 H 0.553145 18 H 0.329249 19 O -0.299475 20 O -0.299849 21 C -0.600521 22 H 0.335416 23 H 0.656806 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.117940 2 C -0.214774 3 C -0.215154 4 C 0.117470 7 C 0.174185 9 C 0.174268 13 C 0.026943 16 C 0.026745 19 O -0.299475 20 O -0.299849 21 C 0.391701 Electronic spatial extent (au): = 1462.9237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2917 Y= -0.0011 Z= -0.2507 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0602 YY= -66.2577 ZZ= -61.0978 XY= 0.0033 XZ= -2.5909 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5883 YY= -1.7858 ZZ= 3.3742 XY= 0.0033 XZ= -2.5909 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3397 YYY= 0.0101 ZZZ= -4.5870 XYY= 4.5856 XXY= -0.0159 XXZ= 2.3228 XZZ= -4.2935 YZZ= -0.0057 YYZ= -4.6296 XYZ= 0.0114 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4128 YYYY= -454.0233 ZZZZ= -400.8073 XXXY= 0.0379 XXXZ= -25.2319 YYYX= -0.0023 YYYZ= -0.0032 ZZZX= 1.4139 ZZZY= 0.0232 XXYY= -270.3197 XXZZ= -230.4656 YYZZ= -137.0174 XXYZ= -0.0233 YYXZ= -2.4746 ZZXY= -0.0062 N-N= 6.505273339423D+02 E-N=-2.466023304140D+03 KE= 4.958566695147D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176880 29.026248 2 O -19.176784 29.026255 3 O -10.292299 15.888379 4 O -10.238598 15.880971 5 O -10.238016 15.892083 6 O -10.186447 15.888450 7 O -10.186398 15.886064 8 O -10.180367 15.882765 9 O -10.180190 15.889177 10 O -10.169362 15.876102 11 O -10.168858 15.885775 12 O -1.107163 2.296516 13 O -1.013193 2.785724 14 O -0.829083 1.400525 15 O -0.765909 1.721694 16 O -0.733692 1.473747 17 O -0.728675 1.513930 18 O -0.643759 1.895221 19 O -0.614529 1.756577 20 O -0.603984 1.457170 21 O -0.584674 1.408520 22 O -0.532370 1.336111 23 O -0.511524 1.178856 24 O -0.494177 0.996013 25 O -0.470195 1.352499 26 O -0.446716 1.573897 27 O -0.443552 1.142165 28 O -0.441061 1.574518 29 O -0.405578 1.357449 30 O -0.397902 1.212970 31 O -0.389631 1.719266 32 O -0.384145 1.292235 33 O -0.373271 1.574630 34 O -0.355255 2.367427 35 O -0.348810 1.413593 36 O -0.328582 1.796758 37 O -0.319426 1.469939 38 O -0.317076 1.391318 39 O -0.286255 1.368499 40 O -0.198002 1.279603 41 O -0.185595 1.798695 42 V -0.006984 1.479563 43 V 0.010186 1.673669 44 V 0.083774 0.939909 45 V 0.112320 0.984332 46 V 0.119128 1.770384 47 V 0.122483 1.842083 48 V 0.123164 1.000759 49 V 0.135171 1.073504 50 V 0.144249 1.535403 51 V 0.145258 1.041261 52 V 0.163937 1.653276 53 V 0.171447 1.388529 54 V 0.177645 1.367687 55 V 0.192701 1.270983 56 V 0.197761 2.353103 57 V 0.203003 1.219663 58 V 0.228833 1.315057 59 V 0.236117 1.143479 60 V 0.242704 1.412088 61 V 0.249121 1.439820 62 V 0.304394 1.683463 63 V 0.313626 1.479591 64 V 0.326621 1.752129 65 V 0.370133 2.525760 66 V 0.432160 1.929600 67 V 0.473976 1.814282 68 V 0.477966 1.842622 69 V 0.491397 1.615910 70 V 0.508285 2.036114 71 V 0.523165 2.095795 72 V 0.546522 2.522197 73 V 0.547877 1.756379 74 V 0.548671 2.108299 75 V 0.568899 2.371395 76 V 0.579350 2.171804 77 V 0.607436 2.323755 78 V 0.613358 1.950968 79 V 0.618232 1.942529 80 V 0.636313 2.358949 81 V 0.663095 2.521644 82 V 0.678634 2.531983 83 V 0.712838 2.399566 84 V 0.722934 2.418564 85 V 0.740946 2.512554 86 V 0.751908 2.579658 87 V 0.775354 2.174040 88 V 0.795760 2.393650 89 V 0.798767 2.614778 90 V 0.810670 2.533507 91 V 0.828476 2.500824 92 V 0.842030 2.285529 93 V 0.854433 2.766099 94 V 0.864513 2.706364 95 V 0.880611 2.597173 96 V 0.884459 2.490109 97 V 0.885202 2.709862 98 V 0.887092 2.868239 99 V 0.898058 2.577324 100 V 0.913809 2.700649 101 V 0.937172 2.656057 102 V 0.940288 2.589319 103 V 0.951220 2.714875 104 V 1.007942 2.256269 105 V 1.014402 2.335670 106 V 1.022979 2.836233 107 V 1.027206 2.465580 108 V 1.092058 3.076155 109 V 1.099186 2.654895 110 V 1.114151 2.822820 111 V 1.149194 2.615990 112 V 1.151818 2.999906 113 V 1.189407 2.470831 114 V 1.204057 2.548046 115 V 1.251293 2.394822 116 V 1.264420 2.522660 117 V 1.367265 2.620246 118 V 1.370421 2.851707 119 V 1.398330 2.557528 120 V 1.427142 2.655699 121 V 1.432157 2.569744 122 V 1.438579 2.643457 123 V 1.475730 2.604501 124 V 1.492053 2.727407 125 V 1.526431 2.731789 126 V 1.585295 2.729160 127 V 1.639975 2.848201 128 V 1.661063 2.867760 129 V 1.720426 2.847856 130 V 1.723418 2.955858 131 V 1.758450 2.890024 132 V 1.770892 3.084064 133 V 1.794196 3.089676 134 V 1.860003 3.080326 135 V 1.877760 3.223130 136 V 1.885332 3.369039 137 V 1.908417 3.243808 138 V 1.935587 3.247672 139 V 1.958248 3.419728 140 V 1.976506 3.549549 141 V 1.978362 3.700401 142 V 1.981029 3.550356 143 V 2.000552 3.502679 144 V 2.019375 3.666096 145 V 2.041545 3.521454 146 V 2.088879 3.490905 147 V 2.120240 3.689711 148 V 2.140792 3.517663 149 V 2.160281 3.640954 150 V 2.230068 3.505862 151 V 2.254873 3.549569 152 V 2.262050 3.557662 153 V 2.279819 3.600114 154 V 2.291954 3.680059 155 V 2.309550 3.817520 156 V 2.318533 3.601929 157 V 2.371178 3.779111 158 V 2.401506 3.844957 159 V 2.434368 3.875167 160 V 2.448093 3.771394 161 V 2.451441 3.854194 162 V 2.484072 3.927504 163 V 2.522296 3.909454 164 V 2.545398 4.007127 165 V 2.598893 4.362567 166 V 2.627395 4.427825 167 V 2.645171 4.262151 168 V 2.675699 4.223217 169 V 2.692956 4.304589 170 V 2.694420 4.368986 171 V 2.736155 4.291630 172 V 2.765953 4.303119 173 V 2.803865 4.577560 174 V 2.866856 4.485900 175 V 2.879919 4.651851 176 V 2.944564 4.768109 177 V 3.105790 4.916612 178 V 3.131181 4.838719 179 V 4.006255 10.862572 180 V 4.105727 10.794538 181 V 4.127669 10.147715 182 V 4.252013 10.394848 183 V 4.268097 10.249991 184 V 4.362043 10.479271 185 V 4.370189 10.258824 186 V 4.448551 10.340458 187 V 4.489354 10.367769 188 V 4.649639 10.705337 189 V 4.874496 11.552479 Total kinetic energy from orbitals= 4.958566695147D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 204.013 0.067 180.115 -8.215 0.014 127.239 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 0.000062580 -0.000010502 0.000019121 2 6 -0.000044213 -0.000009587 -0.000009332 3 6 0.000036002 -0.000010993 0.000010319 4 6 -0.000056130 0.000002064 -0.000017198 5 1 -0.000014580 -0.000000201 -0.000013039 6 1 0.000014978 0.000000156 0.000011221 7 6 0.000033891 0.000006893 -0.000008506 8 1 0.000001077 0.000001437 0.000001261 9 6 -0.000031339 0.000002307 0.000008992 10 1 -0.000001619 0.000001080 -0.000002170 11 1 -0.000010209 -0.000001801 -0.000007285 12 1 0.000012447 -0.000002201 0.000005550 13 6 0.000000250 0.000003115 -0.000008198 14 1 -0.000000652 0.000000190 0.000001657 15 1 -0.000008879 0.000002344 -0.000001970 16 6 0.000002122 0.000002829 0.000017473 17 1 -0.000001674 0.000001171 -0.000000369 18 1 0.000002608 -0.000000386 -0.000010185 19 8 -0.000014578 0.000004999 -0.000002945 20 8 0.000010222 -0.000001343 0.000005020 21 6 0.000002331 0.000004179 -0.000002152 22 1 0.000005152 -0.000000061 0.000003183 23 1 0.000000212 0.000004312 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062580 RMS 0.000015226 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020873 RMS 0.000004111 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03190 0.00086 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12618 0.15482 0.16307 Eigenvalues --- 0.18372 0.18746 0.23373 0.24268 0.26918 Eigenvalues --- 0.27588 0.29673 0.30157 0.30787 0.32284 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38371 Eigenvalues --- 0.41331 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D63 1 0.56601 0.56473 -0.16962 0.16957 0.14506 D21 D11 D13 R2 D50 1 -0.14487 -0.11843 0.11835 -0.11436 -0.11062 RFO step: Lambda0=4.736156745D-10 Lambda=-1.78621494D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039559 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37825 -0.00001 0.00000 -0.00229 -0.00229 4.37596 R2 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R3 2.03569 0.00001 0.00000 0.00006 0.00006 2.03574 R4 2.63194 0.00001 0.00000 0.00026 0.00026 2.63220 R5 2.62016 0.00002 0.00000 0.00014 0.00014 2.62029 R6 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R7 2.86305 0.00001 0.00000 0.00011 0.00011 2.86316 R8 4.37343 0.00000 0.00000 0.00240 0.00240 4.37583 R9 2.62045 -0.00002 0.00000 -0.00016 -0.00016 2.62030 R10 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R11 2.86327 -0.00001 0.00000 -0.00010 -0.00010 2.86317 R12 2.03580 -0.00001 0.00000 -0.00006 -0.00006 2.03575 R13 2.63246 -0.00001 0.00000 -0.00025 -0.00025 2.63221 R14 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R15 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R16 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R17 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R18 2.07026 0.00000 0.00000 0.00003 0.00003 2.07028 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 4.44321 -0.00001 0.00000 -0.00206 -0.00206 4.44114 R21 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R22 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R23 4.44298 0.00000 0.00000 -0.00182 -0.00182 4.44116 R24 2.69189 0.00000 0.00000 -0.00009 -0.00009 2.69180 R25 2.69172 -0.00001 0.00000 0.00007 0.00007 2.69179 R26 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 R27 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 A1 1.86376 0.00000 0.00000 0.00052 0.00052 1.86428 A2 1.54333 0.00000 0.00000 0.00080 0.00080 1.54413 A3 1.86540 0.00000 0.00000 0.00017 0.00017 1.86558 A4 2.21893 0.00000 0.00000 -0.00039 -0.00039 2.21854 A5 1.90255 -0.00001 0.00000 -0.00027 -0.00027 1.90228 A6 1.99479 0.00000 0.00000 -0.00027 -0.00027 1.99452 A7 1.72685 0.00000 0.00000 0.00047 0.00047 1.72732 A8 1.73921 0.00001 0.00000 0.00003 0.00003 1.73924 A9 1.63529 0.00000 0.00000 0.00048 0.00048 1.63577 A10 2.08091 0.00000 0.00000 -0.00010 -0.00010 2.08082 A11 2.09901 0.00000 0.00000 -0.00023 -0.00023 2.09878 A12 2.01655 0.00000 0.00000 -0.00011 -0.00011 2.01644 A13 1.72782 0.00000 0.00000 -0.00048 -0.00047 1.72735 A14 1.73926 -0.00001 0.00000 -0.00003 -0.00003 1.73923 A15 1.63635 0.00000 0.00000 -0.00055 -0.00055 1.63580 A16 2.08074 0.00000 0.00000 0.00008 0.00007 2.08081 A17 2.09850 0.00000 0.00000 0.00027 0.00027 2.09877 A18 2.01632 0.00000 0.00000 0.00012 0.00012 2.01644 A19 1.86484 0.00000 0.00000 -0.00053 -0.00053 1.86431 A20 2.21811 0.00000 0.00000 0.00041 0.00041 2.21853 A21 1.90203 0.00001 0.00000 0.00024 0.00024 1.90228 A22 1.54493 0.00000 0.00000 -0.00078 -0.00078 1.54415 A23 1.86567 0.00000 0.00000 -0.00010 -0.00010 1.86557 A24 1.99427 0.00000 0.00000 0.00024 0.00024 1.99452 A25 2.09931 0.00001 0.00000 0.00008 0.00008 2.09938 A26 2.06759 -0.00001 0.00000 -0.00017 -0.00017 2.06741 A27 2.09051 0.00000 0.00000 0.00002 0.00002 2.09053 A28 2.06723 0.00001 0.00000 0.00018 0.00018 2.06741 A29 2.09946 -0.00001 0.00000 -0.00008 -0.00008 2.09938 A30 2.09057 0.00000 0.00000 -0.00003 -0.00003 2.09054 A31 1.87935 0.00000 0.00000 0.00012 0.00012 1.87947 A32 1.91106 0.00000 0.00000 -0.00006 -0.00006 1.91100 A33 1.96755 0.00000 0.00000 -0.00003 -0.00003 1.96752 A34 1.84432 0.00000 0.00000 -0.00004 -0.00004 1.84427 A35 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A36 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A37 2.15569 0.00000 0.00000 -0.00001 -0.00001 2.15568 A38 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A39 1.87954 0.00000 0.00000 -0.00007 -0.00007 1.87947 A40 1.91105 0.00000 0.00000 -0.00006 -0.00006 1.91099 A41 1.90726 0.00000 0.00000 0.00002 0.00002 1.90728 A42 1.94892 0.00000 0.00000 0.00000 0.00000 1.94893 A43 1.84420 0.00000 0.00000 0.00007 0.00007 1.84427 A44 2.15601 0.00000 0.00000 -0.00033 -0.00033 2.15568 A45 1.86543 0.00000 0.00000 0.00001 0.00001 1.86544 A46 1.86553 0.00000 0.00000 -0.00009 -0.00009 1.86544 A47 1.87434 0.00000 0.00000 -0.00002 -0.00002 1.87432 A48 1.91780 0.00000 0.00000 0.00008 0.00008 1.91788 A49 1.91609 0.00000 0.00000 0.00006 0.00006 1.91615 A50 1.91797 0.00000 0.00000 -0.00008 -0.00008 1.91789 A51 1.91622 0.00000 0.00000 -0.00006 -0.00006 1.91615 A52 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A53 1.05500 0.00000 0.00000 0.00053 0.00053 1.05553 A54 1.82366 0.00000 0.00000 0.00033 0.00033 1.82399 A55 1.82341 0.00000 0.00000 0.00057 0.00057 1.82398 D1 -0.98642 0.00000 0.00000 -0.00009 -0.00009 -0.98651 D2 -3.11361 0.00000 0.00000 -0.00014 -0.00014 -3.11375 D3 1.13289 0.00000 0.00000 -0.00014 -0.00014 1.13275 D4 1.25633 0.00000 0.00000 -0.00011 -0.00011 1.25622 D5 -0.87086 0.00000 0.00000 -0.00016 -0.00016 -0.87102 D6 -2.90755 0.00000 0.00000 -0.00016 -0.00016 -2.90770 D7 -3.02068 0.00001 0.00000 -0.00012 -0.00012 -3.02079 D8 1.13532 0.00000 0.00000 -0.00016 -0.00016 1.13515 D9 -0.90137 0.00000 0.00000 -0.00016 -0.00016 -0.90153 D10 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D11 1.76706 -0.00001 0.00000 -0.00126 -0.00126 1.76580 D12 -2.01008 0.00001 0.00000 0.00032 0.00032 -2.00976 D13 -1.76449 -0.00001 0.00000 -0.00128 -0.00128 -1.76577 D14 0.00262 -0.00001 0.00000 -0.00258 -0.00258 0.00004 D15 2.50866 0.00000 0.00000 -0.00100 -0.00100 2.50766 D16 2.00937 0.00001 0.00000 0.00038 0.00038 2.00975 D17 -2.50671 0.00000 0.00000 -0.00092 -0.00092 -2.50763 D18 -0.00067 0.00001 0.00000 0.00066 0.00066 -0.00001 D19 1.91039 0.00000 0.00000 -0.00039 -0.00039 1.91000 D20 -0.09796 -0.00001 0.00000 -0.00096 -0.00096 -0.09892 D21 -2.69632 0.00000 0.00000 0.00051 0.00051 -2.69581 D22 -1.76040 0.00000 0.00000 0.00045 0.00045 -1.75994 D23 1.13872 0.00000 0.00000 0.00011 0.00011 1.13882 D24 0.09676 0.00000 0.00000 0.00076 0.00076 0.09752 D25 2.99588 0.00000 0.00000 0.00041 0.00041 2.99629 D26 2.78386 0.00000 0.00000 -0.00035 -0.00035 2.78351 D27 -0.60022 0.00000 0.00000 -0.00069 -0.00069 -0.60091 D28 -1.22236 0.00000 0.00000 0.00017 0.00017 -1.22219 D29 2.95563 0.00000 0.00000 0.00018 0.00018 2.95581 D30 0.95848 0.00000 0.00000 0.00015 0.00015 0.95863 D31 0.56821 0.00000 0.00000 0.00097 0.00097 0.56918 D32 -1.53698 0.00000 0.00000 0.00098 0.00098 -1.53600 D33 2.74905 0.00000 0.00000 0.00096 0.00096 2.75001 D34 -3.01192 0.00000 0.00000 -0.00009 -0.00009 -3.01201 D35 1.16608 0.00000 0.00000 -0.00008 -0.00008 1.16599 D36 -0.83108 -0.00001 0.00000 -0.00010 -0.00010 -0.83118 D37 0.98662 0.00000 0.00000 -0.00009 -0.00009 0.98653 D38 -1.25607 0.00000 0.00000 -0.00013 -0.00013 -1.25621 D39 3.02094 0.00000 0.00000 -0.00012 -0.00012 3.02081 D40 3.11393 0.00000 0.00000 -0.00016 -0.00016 3.11377 D41 0.87124 0.00000 0.00000 -0.00021 -0.00021 0.87103 D42 -1.13494 0.00000 0.00000 -0.00020 -0.00020 -1.13513 D43 -1.13257 0.00000 0.00000 -0.00017 -0.00017 -1.13273 D44 2.90793 0.00000 0.00000 -0.00021 -0.00021 2.90772 D45 0.90175 0.00000 0.00000 -0.00020 -0.00020 0.90155 D46 -1.13894 -0.00001 0.00000 0.00010 0.00010 -1.13884 D47 1.75951 0.00000 0.00000 0.00040 0.00040 1.75991 D48 -2.99671 0.00000 0.00000 0.00041 0.00041 -2.99630 D49 -0.09827 0.00000 0.00000 0.00072 0.00072 -0.09755 D50 0.60172 0.00000 0.00000 -0.00078 -0.00078 0.60094 D51 -2.78302 0.00000 0.00000 -0.00047 -0.00047 -2.78349 D52 -2.95608 0.00000 0.00000 0.00026 0.00026 -2.95582 D53 -0.95888 0.00000 0.00000 0.00024 0.00024 -0.95865 D54 1.22197 0.00000 0.00000 0.00022 0.00022 1.22218 D55 1.53484 0.00000 0.00000 0.00110 0.00110 1.53594 D56 -2.75114 0.00000 0.00000 0.00108 0.00108 -2.75006 D57 -0.57029 0.00000 0.00000 0.00106 0.00106 -0.56924 D58 -1.16598 0.00000 0.00000 -0.00003 -0.00003 -1.16601 D59 0.83122 0.00000 0.00000 -0.00005 -0.00005 0.83117 D60 3.01207 0.00000 0.00000 -0.00008 -0.00008 3.01200 D61 0.09902 -0.00001 0.00000 -0.00009 -0.00009 0.09893 D62 -1.91047 0.00000 0.00000 0.00046 0.00046 -1.91001 D63 2.69445 0.00000 0.00000 0.00133 0.00133 2.69578 D64 -0.00066 0.00001 0.00000 0.00065 0.00065 -0.00001 D65 -2.90038 0.00000 0.00000 0.00035 0.00035 -2.90003 D66 2.89971 0.00000 0.00000 0.00031 0.00031 2.90002 D67 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D68 1.77008 0.00000 0.00000 0.00113 0.00113 1.77121 D69 -2.49348 0.00000 0.00000 0.00122 0.00122 -2.49226 D70 -0.42154 0.00000 0.00000 0.00119 0.00119 -0.42035 D71 0.00112 0.00000 0.00000 -0.00109 -0.00109 0.00003 D72 2.09036 0.00000 0.00000 -0.00114 -0.00114 2.08922 D73 -2.15892 0.00000 0.00000 -0.00104 -0.00104 -2.15996 D74 -2.08794 0.00000 0.00000 -0.00121 -0.00121 -2.08915 D75 0.00130 0.00000 0.00000 -0.00126 -0.00126 0.00004 D76 2.03521 0.00000 0.00000 -0.00116 -0.00116 2.03405 D77 2.16119 0.00000 0.00000 -0.00117 -0.00117 2.16003 D78 -2.03275 0.00000 0.00000 -0.00122 -0.00122 -2.03397 D79 0.00115 0.00000 0.00000 -0.00112 -0.00112 0.00004 D80 0.45513 0.00000 0.00000 -0.00069 -0.00069 0.45444 D81 -1.26649 0.00000 0.00000 -0.00126 -0.00126 -1.26775 D82 -1.77176 0.00000 0.00000 0.00049 0.00049 -1.77127 D83 0.41980 0.00000 0.00000 0.00049 0.00049 0.42029 D84 2.49165 0.00000 0.00000 0.00056 0.00056 2.49220 D85 -0.45436 0.00000 0.00000 -0.00006 -0.00006 -0.45441 D86 1.26767 0.00000 0.00000 0.00012 0.00012 1.26779 D87 0.15749 0.00000 0.00000 0.00090 0.00090 0.15839 D88 -1.92816 0.00000 0.00000 0.00096 0.00096 -1.92720 D89 2.24007 0.00000 0.00000 0.00084 0.00084 2.24092 D90 -0.15790 0.00000 0.00000 -0.00050 -0.00050 -0.15839 D91 1.92765 0.00000 0.00000 -0.00046 -0.00046 1.92719 D92 -2.24040 0.00000 0.00000 -0.00052 -0.00052 -2.24092 D93 1.57616 0.00000 0.00000 0.00031 0.00031 1.57646 D94 0.48271 0.00000 0.00000 -0.00039 -0.00039 0.48232 D95 -0.48265 0.00000 0.00000 0.00034 0.00034 -0.48232 D96 -1.57610 0.00000 0.00000 -0.00036 -0.00036 -1.57646 D97 -2.59497 0.00000 0.00000 0.00045 0.00045 -2.59452 D98 2.59477 0.00000 0.00000 -0.00025 -0.00025 2.59452 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001820 0.001800 NO RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-8.907394D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758364 -0.693945 -0.971663 2 6 0 1.194386 -1.364349 0.076958 3 6 0 1.193652 1.364702 0.079462 4 6 0 -0.758697 0.695275 -0.970376 5 1 0 -0.505880 -1.343134 -1.793439 6 1 0 -0.506552 1.346098 -1.790963 7 6 0 2.109784 -0.702716 -0.727371 8 1 0 2.649541 -1.242367 -1.503152 9 6 0 2.109412 0.705040 -0.726076 10 1 0 2.648881 1.246403 -1.500863 11 1 0 1.087962 2.444925 -0.010104 12 1 0 1.089257 -2.444459 -0.014607 13 6 0 0.792130 0.777931 1.417398 14 1 0 1.507285 1.140239 2.168957 15 1 0 -0.181356 1.181867 1.716373 16 6 0 0.792524 -0.780251 1.415960 17 1 0 1.507834 -1.143583 2.166877 18 1 0 -0.180767 -1.185231 1.714153 19 8 0 -1.815655 -1.148242 -0.186857 20 8 0 -1.816216 1.147604 -0.184734 21 6 0 -2.404096 -0.001020 0.418652 22 1 0 -2.199802 -0.001970 1.498158 23 1 0 -3.487521 -0.001120 0.240376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315659 0.000000 3 C 3.025435 2.729053 0.000000 4 C 1.389221 3.025474 2.315589 0.000000 5 H 1.077269 2.527792 3.705204 2.212795 0.000000 6 H 2.212789 3.705245 2.527752 1.077270 2.689232 7 C 2.878546 1.386599 2.400936 3.200252 2.896261 8 H 3.492429 2.151534 3.379510 3.956563 3.170347 9 C 3.200251 2.400939 1.386601 2.878511 3.489130 10 H 3.956554 3.379512 2.151538 3.492384 4.091921 11 H 3.766434 3.811755 1.089070 2.719107 4.479956 12 H 2.719184 1.089070 3.811753 3.766479 2.630898 13 C 3.205942 2.558897 1.515122 2.848396 4.061184 14 H 4.284960 3.278312 2.124791 3.897188 5.091223 15 H 3.328235 3.326194 2.145589 2.790826 4.335864 16 C 2.848412 1.515121 2.558897 3.205942 3.507554 17 H 3.897212 2.124794 3.278340 4.284964 4.447355 18 H 2.790804 2.145586 3.326169 3.328213 3.526164 19 O 1.392900 3.029298 3.929598 2.264866 2.081970 20 O 2.264865 3.929645 3.029230 1.392903 3.241710 21 C 2.263085 3.863222 3.863164 2.263087 3.209024 22 H 2.942208 3.923824 3.923776 2.942209 3.937347 23 H 3.065508 4.879072 4.879010 3.065512 3.850660 6 7 8 9 10 6 H 0.000000 7 C 3.489137 0.000000 8 H 4.091931 1.088299 0.000000 9 C 2.896240 1.407757 2.165174 0.000000 10 H 3.170309 2.165174 2.488770 1.088299 0.000000 11 H 2.630847 3.386183 4.273621 2.140835 2.468863 12 H 4.479997 2.140835 2.468861 3.386185 4.273622 13 C 3.507559 2.920370 4.007641 2.516948 3.490449 14 H 4.447346 3.485427 4.523929 2.988841 3.844748 15 H 3.526206 3.843548 4.925060 3.382386 4.285442 16 C 4.061196 2.516953 3.490455 2.920377 4.007648 17 H 5.091244 2.988876 3.844784 3.485468 4.523974 18 H 4.335851 3.382379 4.285435 3.843535 4.925046 19 O 3.241702 3.987445 4.656121 4.373964 5.233834 20 O 2.081968 4.373970 5.233848 3.987413 4.656076 21 C 3.209018 4.709655 5.547387 4.709636 5.547358 22 H 3.937347 4.900669 5.836314 4.900653 5.836291 23 H 3.850650 5.723512 6.499546 5.723491 6.499512 11 12 13 14 15 11 H 0.000000 12 H 4.889387 0.000000 13 C 2.214531 3.538746 0.000000 14 H 2.574169 4.218146 1.098887 0.000000 15 H 2.487410 4.214379 1.095548 1.748734 0.000000 16 C 3.538743 2.214534 1.558182 2.183155 2.211017 17 H 4.218167 2.574171 2.183156 2.283823 2.909302 18 H 4.214353 2.487414 2.211017 2.909326 2.367099 19 O 4.623103 3.185650 3.617225 4.672144 3.423832 20 O 3.185559 4.623163 3.083335 4.072538 2.507618 21 C 4.284968 4.285046 3.438040 4.434516 2.832644 22 H 4.367098 4.367164 3.092964 3.936636 2.350152 23 H 5.194316 5.194403 4.506408 5.474505 3.809036 16 17 18 19 20 16 C 0.000000 17 H 1.098888 0.000000 18 H 1.095548 1.748733 0.000000 19 O 3.083349 4.072550 2.507602 0.000000 20 O 3.617233 4.672143 3.423826 2.295847 0.000000 21 C 3.438052 4.434516 2.832643 1.424437 1.424435 22 H 3.092975 3.936626 2.350162 2.073833 2.073834 23 H 4.506421 5.474504 3.809036 2.072089 2.072088 21 22 23 21 C 0.000000 22 H 1.098668 0.000000 23 H 1.097995 1.800066 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 -0.758524 -0.694590 -0.970991 2 6 0 1.194076 -1.364528 0.078204 3 6 0 1.194004 1.364525 0.078264 4 6 0 -0.758520 0.694632 -0.970948 5 1 0 -0.506209 -1.344575 -1.792188 6 1 0 -0.506229 1.344657 -1.792122 7 6 0 2.109624 -0.703837 -0.726729 8 1 0 2.649240 -1.244313 -1.502033 9 6 0 2.109594 0.703919 -0.726695 10 1 0 2.649184 1.244457 -1.501973 11 1 0 1.088576 2.444693 -0.012269 12 1 0 1.088685 -2.444694 -0.012391 13 6 0 0.792358 0.779050 1.416730 14 1 0 1.507611 1.141858 2.167955 15 1 0 -0.181025 1.183490 1.715356 16 6 0 0.792375 -0.779132 1.416689 17 1 0 1.507606 -1.141966 2.167921 18 1 0 -0.181011 -1.183609 1.715257 19 8 0 -1.815915 -1.147926 -0.185764 20 8 0 -1.815919 1.147920 -0.185698 21 6 0 -2.404069 -0.000020 0.418724 22 1 0 -2.199762 -0.000053 1.498228 23 1 0 -3.487497 -0.000017 0.240463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100392 1.0127350 0.9486816 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5320870831 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000458 0.000007 0.000106 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000410 0.000000007 -0.000000201 2 6 -0.000000707 0.000000474 0.000000121 3 6 0.000000475 0.000000526 0.000000214 4 6 0.000000059 0.000000371 -0.000000149 5 1 0.000000376 -0.000000142 -0.000000080 6 1 0.000000339 -0.000000064 -0.000000147 7 6 0.000000157 0.000000048 0.000000279 8 1 0.000000289 -0.000000014 0.000000451 9 6 0.000000180 -0.000000195 0.000000288 10 1 0.000000284 -0.000000011 0.000000353 11 1 -0.000000012 0.000000030 0.000000077 12 1 0.000000096 0.000000028 0.000000237 13 6 -0.000000343 -0.000000383 0.000000192 14 1 -0.000000357 0.000000069 0.000000234 15 1 -0.000000187 -0.000000010 -0.000000131 16 6 -0.000000101 -0.000000436 0.000000021 17 1 -0.000000340 0.000000080 0.000000232 18 1 -0.000000347 -0.000000049 0.000000031 19 8 0.000000088 -0.000000161 -0.000000201 20 8 0.000000029 -0.000000082 -0.000000409 21 6 -0.000000121 0.000000009 -0.000000344 22 1 -0.000000245 -0.000000006 -0.000000442 23 1 -0.000000023 -0.000000088 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000707 RMS 0.000000266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000068 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03190 0.00087 0.00109 0.00176 0.00428 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12618 0.15482 0.16307 Eigenvalues --- 0.18372 0.18746 0.23373 0.24268 0.26918 Eigenvalues --- 0.27588 0.29673 0.30157 0.30787 0.32284 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38371 Eigenvalues --- 0.41331 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D63 1 0.56588 0.56486 -0.16960 0.16959 0.14498 D21 D11 D13 R2 D50 1 -0.14491 -0.11842 0.11836 -0.11436 -0.11060 RFO step: Lambda0=3.328032294D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001210 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 4.37596 0.00000 0.00000 -0.00006 -0.00006 4.37590 R2 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R3 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R4 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R5 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R8 4.37583 0.00000 0.00000 0.00006 0.00006 4.37589 R9 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R12 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.63221 0.00000 0.00000 0.00000 0.00000 2.63220 R14 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R15 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R18 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R19 2.94454 0.00000 0.00000 0.00000 0.00000 2.94454 R20 4.44114 0.00000 0.00000 0.00002 0.00002 4.44116 R21 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R22 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R23 4.44116 0.00000 0.00000 0.00000 0.00000 4.44116 R24 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A1 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A2 1.54413 0.00000 0.00000 0.00001 0.00001 1.54414 A3 1.86558 0.00000 0.00000 0.00000 0.00000 1.86557 A4 2.21854 0.00000 0.00000 0.00000 0.00000 2.21853 A5 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A6 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A7 1.72732 0.00000 0.00000 0.00001 0.00001 1.72734 A8 1.73924 0.00000 0.00000 -0.00001 -0.00001 1.73924 A9 1.63577 0.00000 0.00000 0.00002 0.00002 1.63578 A10 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A11 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A12 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A13 1.72735 0.00000 0.00000 -0.00001 -0.00001 1.72734 A14 1.73923 0.00000 0.00000 0.00001 0.00001 1.73924 A15 1.63580 0.00000 0.00000 -0.00002 -0.00002 1.63578 A16 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A17 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A18 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A19 1.86431 0.00000 0.00000 -0.00001 -0.00001 1.86429 A20 2.21853 0.00000 0.00000 0.00001 0.00001 2.21853 A21 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A22 1.54415 0.00000 0.00000 -0.00001 -0.00001 1.54414 A23 1.86557 0.00000 0.00000 0.00000 0.00000 1.86557 A24 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A25 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A26 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A27 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A28 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A29 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A30 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A31 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A32 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A33 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A34 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A35 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A36 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A37 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 A38 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A39 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A40 1.91099 0.00000 0.00000 0.00000 0.00000 1.91100 A41 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A42 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A43 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A44 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 A45 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A46 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A51 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05553 0.00000 0.00000 0.00000 0.00000 1.05553 A54 1.82399 0.00000 0.00000 -0.00001 -0.00001 1.82398 A55 1.82398 0.00000 0.00000 0.00000 0.00000 1.82398 D1 -0.98651 0.00000 0.00000 -0.00001 -0.00001 -0.98652 D2 -3.11375 0.00000 0.00000 -0.00001 -0.00001 -3.11376 D3 1.13275 0.00000 0.00000 -0.00001 -0.00001 1.13274 D4 1.25622 0.00000 0.00000 -0.00001 -0.00001 1.25622 D5 -0.87102 0.00000 0.00000 -0.00001 -0.00001 -0.87103 D6 -2.90770 0.00000 0.00000 -0.00001 -0.00001 -2.90771 D7 -3.02079 0.00000 0.00000 -0.00001 -0.00001 -3.02080 D8 1.13515 0.00000 0.00000 -0.00001 -0.00001 1.13514 D9 -0.90153 0.00000 0.00000 -0.00001 -0.00001 -0.90154 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 1.76580 0.00000 0.00000 -0.00002 -0.00002 1.76578 D12 -2.00976 0.00000 0.00000 0.00001 0.00001 -2.00976 D13 -1.76577 0.00000 0.00000 -0.00001 -0.00001 -1.76578 D14 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D15 2.50766 0.00000 0.00000 -0.00001 -0.00001 2.50765 D16 2.00975 0.00000 0.00000 0.00001 0.00001 2.00976 D17 -2.50763 0.00000 0.00000 -0.00002 -0.00002 -2.50765 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 1.91000 0.00000 0.00000 0.00001 0.00001 1.91001 D20 -0.09892 0.00000 0.00000 0.00000 0.00000 -0.09892 D21 -2.69581 0.00000 0.00000 0.00001 0.00001 -2.69580 D22 -1.75994 0.00000 0.00000 0.00002 0.00002 -1.75993 D23 1.13882 0.00000 0.00000 0.00001 0.00001 1.13883 D24 0.09752 0.00000 0.00000 0.00001 0.00001 0.09754 D25 2.99629 0.00000 0.00000 0.00001 0.00001 2.99630 D26 2.78351 0.00000 0.00000 -0.00001 -0.00001 2.78350 D27 -0.60091 0.00000 0.00000 -0.00002 -0.00002 -0.60093 D28 -1.22219 0.00000 0.00000 0.00001 0.00001 -1.22219 D29 2.95581 0.00000 0.00000 0.00001 0.00001 2.95582 D30 0.95863 0.00000 0.00000 0.00001 0.00001 0.95864 D31 0.56918 0.00000 0.00000 0.00003 0.00003 0.56921 D32 -1.53600 0.00000 0.00000 0.00003 0.00003 -1.53597 D33 2.75001 0.00000 0.00000 0.00003 0.00003 2.75003 D34 -3.01201 0.00000 0.00000 0.00000 0.00000 -3.01200 D35 1.16599 0.00000 0.00000 0.00001 0.00001 1.16600 D36 -0.83118 0.00000 0.00000 0.00001 0.00001 -0.83118 D37 0.98653 0.00000 0.00000 -0.00001 -0.00001 0.98652 D38 -1.25621 0.00000 0.00000 -0.00001 -0.00001 -1.25621 D39 3.02081 0.00000 0.00000 -0.00001 -0.00001 3.02080 D40 3.11377 0.00000 0.00000 -0.00001 -0.00001 3.11376 D41 0.87103 0.00000 0.00000 -0.00001 -0.00001 0.87103 D42 -1.13513 0.00000 0.00000 -0.00001 -0.00001 -1.13514 D43 -1.13273 0.00000 0.00000 -0.00001 -0.00001 -1.13274 D44 2.90772 0.00000 0.00000 -0.00001 -0.00001 2.90771 D45 0.90155 0.00000 0.00000 -0.00001 -0.00001 0.90154 D46 -1.13884 0.00000 0.00000 0.00001 0.00001 -1.13883 D47 1.75991 0.00000 0.00000 0.00002 0.00002 1.75993 D48 -2.99630 0.00000 0.00000 0.00001 0.00001 -2.99630 D49 -0.09755 0.00000 0.00000 0.00001 0.00001 -0.09754 D50 0.60094 0.00000 0.00000 -0.00002 -0.00002 0.60093 D51 -2.78349 0.00000 0.00000 -0.00001 -0.00001 -2.78350 D52 -2.95582 0.00000 0.00000 0.00001 0.00001 -2.95582 D53 -0.95865 0.00000 0.00000 0.00001 0.00001 -0.95864 D54 1.22218 0.00000 0.00000 0.00001 0.00001 1.22219 D55 1.53594 0.00000 0.00000 0.00003 0.00003 1.53597 D56 -2.75006 0.00000 0.00000 0.00003 0.00003 -2.75004 D57 -0.56924 0.00000 0.00000 0.00003 0.00003 -0.56921 D58 -1.16601 0.00000 0.00000 0.00001 0.00001 -1.16600 D59 0.83117 0.00000 0.00000 0.00001 0.00001 0.83118 D60 3.01200 0.00000 0.00000 0.00001 0.00001 3.01200 D61 0.09893 0.00000 0.00000 -0.00001 -0.00001 0.09892 D62 -1.91001 0.00000 0.00000 0.00000 0.00000 -1.91001 D63 2.69578 0.00000 0.00000 0.00001 0.00001 2.69580 D64 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D65 -2.90003 0.00000 0.00000 0.00000 0.00000 -2.90002 D66 2.90002 0.00000 0.00000 0.00000 0.00000 2.90002 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 1.77121 0.00000 0.00000 0.00003 0.00003 1.77124 D69 -2.49226 0.00000 0.00000 0.00003 0.00003 -2.49224 D70 -0.42035 0.00000 0.00000 0.00003 0.00003 -0.42032 D71 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D72 2.08922 0.00000 0.00000 -0.00004 -0.00004 2.08918 D73 -2.15996 0.00000 0.00000 -0.00003 -0.00003 -2.15999 D74 -2.08915 0.00000 0.00000 -0.00004 -0.00004 -2.08918 D75 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D76 2.03405 0.00000 0.00000 -0.00004 -0.00004 2.03401 D77 2.16003 0.00000 0.00000 -0.00003 -0.00003 2.15999 D78 -2.03397 0.00000 0.00000 -0.00004 -0.00004 -2.03401 D79 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D80 0.45444 0.00000 0.00000 -0.00001 -0.00001 0.45443 D81 -1.26775 0.00000 0.00000 -0.00002 -0.00002 -1.26777 D82 -1.77127 0.00000 0.00000 0.00003 0.00003 -1.77124 D83 0.42029 0.00000 0.00000 0.00003 0.00003 0.42032 D84 2.49220 0.00000 0.00000 0.00003 0.00003 2.49223 D85 -0.45441 0.00000 0.00000 -0.00001 -0.00001 -0.45443 D86 1.26779 0.00000 0.00000 -0.00003 -0.00003 1.26777 D87 0.15839 0.00000 0.00000 0.00000 0.00000 0.15839 D88 -1.92720 0.00000 0.00000 0.00000 0.00000 -1.92720 D89 2.24092 0.00000 0.00000 0.00000 0.00000 2.24091 D90 -0.15839 0.00000 0.00000 0.00001 0.00001 -0.15839 D91 1.92719 0.00000 0.00000 0.00001 0.00001 1.92720 D92 -2.24092 0.00000 0.00000 0.00001 0.00001 -2.24091 D93 1.57646 0.00000 0.00000 0.00000 0.00000 1.57646 D94 0.48232 0.00000 0.00000 0.00000 0.00000 0.48232 D95 -0.48232 0.00000 0.00000 0.00000 0.00000 -0.48232 D96 -1.57646 0.00000 0.00000 0.00000 0.00000 -1.57646 D97 -2.59452 0.00000 0.00000 0.00000 0.00000 -2.59452 D98 2.59452 0.00000 0.00000 0.00000 0.00000 2.59452 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000060 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-3.370528D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3157 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0773 -DE/DX = 0.0 ! ! R4 R(1,19) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3866 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R8 R(3,4) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3866 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0773 -DE/DX = 0.0 ! ! R13 R(4,20) 1.3929 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0883 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4078 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0883 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0989 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0955 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(15,22) 2.3502 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0989 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0955 -DE/DX = 0.0 ! ! R23 R(18,22) 2.3502 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 106.8155 -DE/DX = 0.0 ! ! A2 A(2,1,5) 88.4719 -DE/DX = 0.0 ! ! A3 A(2,1,19) 106.8897 -DE/DX = 0.0 ! ! A4 A(4,1,5) 127.1129 -DE/DX = 0.0 ! ! A5 A(4,1,19) 108.9927 -DE/DX = 0.0 ! ! A6 A(5,1,19) 114.2778 -DE/DX = 0.0 ! ! A7 A(1,2,7) 98.9684 -DE/DX = 0.0 ! ! A8 A(1,2,12) 99.6513 -DE/DX = 0.0 ! ! A9 A(1,2,16) 93.7225 -DE/DX = 0.0 ! ! A10 A(7,2,12) 119.2219 -DE/DX = 0.0 ! ! A11 A(7,2,16) 120.2513 -DE/DX = 0.0 ! ! A12 A(12,2,16) 115.5336 -DE/DX = 0.0 ! ! A13 A(4,3,9) 98.9697 -DE/DX = 0.0 ! ! A14 A(4,3,11) 99.6506 -DE/DX = 0.0 ! ! A15 A(4,3,13) 93.7246 -DE/DX = 0.0 ! ! A16 A(9,3,11) 119.2217 -DE/DX = 0.0 ! ! A17 A(9,3,13) 120.2507 -DE/DX = 0.0 ! ! A18 A(11,3,13) 115.5333 -DE/DX = 0.0 ! ! A19 A(1,4,3) 106.8169 -DE/DX = 0.0 ! ! A20 A(1,4,6) 127.1122 -DE/DX = 0.0 ! ! A21 A(1,4,20) 108.9924 -DE/DX = 0.0 ! ! A22 A(3,4,6) 88.4731 -DE/DX = 0.0 ! ! A23 A(3,4,20) 106.8892 -DE/DX = 0.0 ! ! A24 A(6,4,20) 114.2773 -DE/DX = 0.0 ! ! A25 A(2,7,8) 120.2857 -DE/DX = 0.0 ! ! A26 A(2,7,9) 118.4541 -DE/DX = 0.0 ! ! A27 A(8,7,9) 119.7788 -DE/DX = 0.0 ! ! A28 A(3,9,7) 118.4537 -DE/DX = 0.0 ! ! A29 A(3,9,10) 120.2858 -DE/DX = 0.0 ! ! A30 A(7,9,10) 119.7788 -DE/DX = 0.0 ! ! A31 A(3,13,14) 107.6854 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.4921 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7303 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6691 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.2791 -DE/DX = 0.0 ! ! A36 A(15,13,16) 111.6653 -DE/DX = 0.0 ! ! A37 A(13,15,22) 123.5112 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7304 -DE/DX = 0.0 ! ! A39 A(2,16,17) 107.6857 -DE/DX = 0.0 ! ! A40 A(2,16,18) 109.4919 -DE/DX = 0.0 ! ! A41 A(13,16,17) 109.2792 -DE/DX = 0.0 ! ! A42 A(13,16,18) 111.6653 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.669 -DE/DX = 0.0 ! ! A44 A(16,18,22) 123.5113 -DE/DX = 0.0 ! ! A45 A(1,19,21) 106.8819 -DE/DX = 0.0 ! ! A46 A(4,20,21) 106.8819 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3905 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8867 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7873 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8869 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7874 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0605 -DE/DX = 0.0 ! ! A53 A(15,22,18) 60.4775 -DE/DX = 0.0 ! ! A54 A(15,22,21) 104.507 -DE/DX = 0.0 ! ! A55 A(18,22,21) 104.5063 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -56.5228 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -178.4047 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 64.9018 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 71.9763 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -49.9057 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -166.5992 -DE/DX = 0.0 ! ! D7 D(19,1,2,7) -173.0787 -DE/DX = 0.0 ! ! D8 D(19,1,2,12) 65.0394 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) -51.6541 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0004 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 101.1728 -DE/DX = 0.0 ! ! D12 D(2,1,4,20) -115.151 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -101.1712 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0021 -DE/DX = 0.0 ! ! D15 D(5,1,4,20) 143.6782 -DE/DX = 0.0 ! ! D16 D(19,1,4,3) 115.1502 -DE/DX = 0.0 ! ! D17 D(19,1,4,6) -143.6765 -DE/DX = 0.0 ! ! D18 D(19,1,4,20) -0.0004 -DE/DX = 0.0 ! ! D19 D(2,1,19,21) 109.4349 -DE/DX = 0.0 ! ! D20 D(4,1,19,21) -5.6678 -DE/DX = 0.0 ! ! D21 D(5,1,19,21) -154.4585 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -100.8374 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) 65.2497 -DE/DX = 0.0 ! ! D24 D(12,2,7,8) 5.5876 -DE/DX = 0.0 ! ! D25 D(12,2,7,9) 171.6746 -DE/DX = 0.0 ! ! D26 D(16,2,7,8) 159.4834 -DE/DX = 0.0 ! ! D27 D(16,2,7,9) -34.4296 -DE/DX = 0.0 ! ! D28 D(1,2,16,13) -70.0265 -DE/DX = 0.0 ! ! D29 D(1,2,16,17) 169.3553 -DE/DX = 0.0 ! ! D30 D(1,2,16,18) 54.9256 -DE/DX = 0.0 ! ! D31 D(7,2,16,13) 32.6116 -DE/DX = 0.0 ! ! D32 D(7,2,16,17) -88.0066 -DE/DX = 0.0 ! ! D33 D(7,2,16,18) 157.5637 -DE/DX = 0.0 ! ! D34 D(12,2,16,13) -172.5753 -DE/DX = 0.0 ! ! D35 D(12,2,16,17) 66.8065 -DE/DX = 0.0 ! ! D36 D(12,2,16,18) -47.6232 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) 56.5238 -DE/DX = 0.0 ! ! D38 D(9,3,4,6) -71.9753 -DE/DX = 0.0 ! ! D39 D(9,3,4,20) 173.0798 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) 178.4057 -DE/DX = 0.0 ! ! D41 D(11,3,4,6) 49.9066 -DE/DX = 0.0 ! ! D42 D(11,3,4,20) -65.0383 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -64.9008 -DE/DX = 0.0 ! ! D44 D(13,3,4,6) 166.6001 -DE/DX = 0.0 ! ! D45 D(13,3,4,20) 51.6552 -DE/DX = 0.0 ! ! D46 D(4,3,9,7) -65.2508 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) 100.8355 -DE/DX = 0.0 ! ! D48 D(11,3,9,7) -171.6756 -DE/DX = 0.0 ! ! D49 D(11,3,9,10) -5.5892 -DE/DX = 0.0 ! ! D50 D(13,3,9,7) 34.4315 -DE/DX = 0.0 ! ! D51 D(13,3,9,10) -159.4822 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -169.3562 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) -54.9264 -DE/DX = 0.0 ! ! D54 D(4,3,13,16) 70.0258 -DE/DX = 0.0 ! ! D55 D(9,3,13,14) 88.0031 -DE/DX = 0.0 ! ! D56 D(9,3,13,15) -157.5671 -DE/DX = 0.0 ! ! D57 D(9,3,13,16) -32.6149 -DE/DX = 0.0 ! ! D58 D(11,3,13,14) -66.8073 -DE/DX = 0.0 ! ! D59 D(11,3,13,15) 47.6225 -DE/DX = 0.0 ! ! D60 D(11,3,13,16) 172.5747 -DE/DX = 0.0 ! ! D61 D(1,4,20,21) 5.6685 -DE/DX = 0.0 ! ! D62 D(3,4,20,21) -109.4354 -DE/DX = 0.0 ! ! D63 D(6,4,20,21) 154.457 -DE/DX = 0.0 ! ! D64 D(2,7,9,3) -0.0006 -DE/DX = 0.0 ! ! D65 D(2,7,9,10) -166.1594 -DE/DX = 0.0 ! ! D66 D(8,7,9,3) 166.1588 -DE/DX = 0.0 ! ! D67 D(8,7,9,10) 0.0001 -DE/DX = 0.0 ! ! D68 D(3,13,15,22) 101.4829 -DE/DX = 0.0 ! ! D69 D(14,13,15,22) -142.7962 -DE/DX = 0.0 ! ! D70 D(16,13,15,22) -24.0841 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0019 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 119.7034 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -123.7564 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -119.6993 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0022 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5424 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 123.7604 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5381 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0021 -DE/DX = 0.0 ! ! D80 D(13,15,22,18) 26.0376 -DE/DX = 0.0 ! ! D81 D(13,15,22,21) -72.6366 -DE/DX = 0.0 ! ! D82 D(2,16,18,22) -101.4863 -DE/DX = 0.0 ! ! D83 D(13,16,18,22) 24.0806 -DE/DX = 0.0 ! ! D84 D(17,16,18,22) 142.7928 -DE/DX = 0.0 ! ! D85 D(16,18,22,15) -26.0361 -DE/DX = 0.0 ! ! D86 D(16,18,22,21) 72.6393 -DE/DX = 0.0 ! ! D87 D(1,19,21,20) 9.0751 -DE/DX = 0.0 ! ! D88 D(1,19,21,22) -110.4205 -DE/DX = 0.0 ! ! D89 D(1,19,21,23) 128.3951 -DE/DX = 0.0 ! ! D90 D(4,20,21,19) -9.0753 -DE/DX = 0.0 ! ! D91 D(4,20,21,22) 110.4201 -DE/DX = 0.0 ! ! D92 D(4,20,21,23) -128.3953 -DE/DX = 0.0 ! ! D93 D(19,21,22,15) 90.3246 -DE/DX = 0.0 ! ! D94 D(19,21,22,18) 27.6348 -DE/DX = 0.0 ! ! D95 D(20,21,22,15) -27.6346 -DE/DX = 0.0 ! ! D96 D(20,21,22,18) -90.3245 -DE/DX = 0.0 ! ! D97 D(23,21,22,15) -148.6551 -DE/DX = 0.0 ! ! D98 D(23,21,22,18) 148.6551 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758364 -0.693945 -0.971663 2 6 0 1.194386 -1.364349 0.076958 3 6 0 1.193652 1.364702 0.079462 4 6 0 -0.758697 0.695275 -0.970376 5 1 0 -0.505880 -1.343134 -1.793439 6 1 0 -0.506552 1.346098 -1.790963 7 6 0 2.109784 -0.702716 -0.727371 8 1 0 2.649541 -1.242367 -1.503152 9 6 0 2.109412 0.705040 -0.726076 10 1 0 2.648881 1.246403 -1.500863 11 1 0 1.087962 2.444925 -0.010104 12 1 0 1.089257 -2.444459 -0.014607 13 6 0 0.792130 0.777931 1.417398 14 1 0 1.507285 1.140239 2.168957 15 1 0 -0.181356 1.181867 1.716373 16 6 0 0.792524 -0.780251 1.415960 17 1 0 1.507834 -1.143583 2.166877 18 1 0 -0.180767 -1.185231 1.714153 19 8 0 -1.815655 -1.148242 -0.186857 20 8 0 -1.816216 1.147604 -0.184734 21 6 0 -2.404096 -0.001020 0.418652 22 1 0 -2.199802 -0.001970 1.498158 23 1 0 -3.487521 -0.001120 0.240376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315659 0.000000 3 C 3.025435 2.729053 0.000000 4 C 1.389221 3.025474 2.315589 0.000000 5 H 1.077269 2.527792 3.705204 2.212795 0.000000 6 H 2.212789 3.705245 2.527752 1.077270 2.689232 7 C 2.878546 1.386599 2.400936 3.200252 2.896261 8 H 3.492429 2.151534 3.379510 3.956563 3.170347 9 C 3.200251 2.400939 1.386601 2.878511 3.489130 10 H 3.956554 3.379512 2.151538 3.492384 4.091921 11 H 3.766434 3.811755 1.089070 2.719107 4.479956 12 H 2.719184 1.089070 3.811753 3.766479 2.630898 13 C 3.205942 2.558897 1.515122 2.848396 4.061184 14 H 4.284960 3.278312 2.124791 3.897188 5.091223 15 H 3.328235 3.326194 2.145589 2.790826 4.335864 16 C 2.848412 1.515121 2.558897 3.205942 3.507554 17 H 3.897212 2.124794 3.278340 4.284964 4.447355 18 H 2.790804 2.145586 3.326169 3.328213 3.526164 19 O 1.392900 3.029298 3.929598 2.264866 2.081970 20 O 2.264865 3.929645 3.029230 1.392903 3.241710 21 C 2.263085 3.863222 3.863164 2.263087 3.209024 22 H 2.942208 3.923824 3.923776 2.942209 3.937347 23 H 3.065508 4.879072 4.879010 3.065512 3.850660 6 7 8 9 10 6 H 0.000000 7 C 3.489137 0.000000 8 H 4.091931 1.088299 0.000000 9 C 2.896240 1.407757 2.165174 0.000000 10 H 3.170309 2.165174 2.488770 1.088299 0.000000 11 H 2.630847 3.386183 4.273621 2.140835 2.468863 12 H 4.479997 2.140835 2.468861 3.386185 4.273622 13 C 3.507559 2.920370 4.007641 2.516948 3.490449 14 H 4.447346 3.485427 4.523929 2.988841 3.844748 15 H 3.526206 3.843548 4.925060 3.382386 4.285442 16 C 4.061196 2.516953 3.490455 2.920377 4.007648 17 H 5.091244 2.988876 3.844784 3.485468 4.523974 18 H 4.335851 3.382379 4.285435 3.843535 4.925046 19 O 3.241702 3.987445 4.656121 4.373964 5.233834 20 O 2.081968 4.373970 5.233848 3.987413 4.656076 21 C 3.209018 4.709655 5.547387 4.709636 5.547358 22 H 3.937347 4.900669 5.836314 4.900653 5.836291 23 H 3.850650 5.723512 6.499546 5.723491 6.499512 11 12 13 14 15 11 H 0.000000 12 H 4.889387 0.000000 13 C 2.214531 3.538746 0.000000 14 H 2.574169 4.218146 1.098887 0.000000 15 H 2.487410 4.214379 1.095548 1.748734 0.000000 16 C 3.538743 2.214534 1.558182 2.183155 2.211017 17 H 4.218167 2.574171 2.183156 2.283823 2.909302 18 H 4.214353 2.487414 2.211017 2.909326 2.367099 19 O 4.623103 3.185650 3.617225 4.672144 3.423832 20 O 3.185559 4.623163 3.083335 4.072538 2.507618 21 C 4.284968 4.285046 3.438040 4.434516 2.832644 22 H 4.367098 4.367164 3.092964 3.936636 2.350152 23 H 5.194316 5.194403 4.506408 5.474505 3.809036 16 17 18 19 20 16 C 0.000000 17 H 1.098888 0.000000 18 H 1.095548 1.748733 0.000000 19 O 3.083349 4.072550 2.507602 0.000000 20 O 3.617233 4.672143 3.423826 2.295847 0.000000 21 C 3.438052 4.434516 2.832643 1.424437 1.424435 22 H 3.092975 3.936626 2.350162 2.073833 2.073834 23 H 4.506421 5.474504 3.809036 2.072089 2.072088 21 22 23 21 C 0.000000 22 H 1.098668 0.000000 23 H 1.097995 1.800066 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 -0.758524 -0.694590 -0.970991 2 6 0 1.194076 -1.364528 0.078204 3 6 0 1.194004 1.364525 0.078264 4 6 0 -0.758520 0.694632 -0.970948 5 1 0 -0.506209 -1.344575 -1.792188 6 1 0 -0.506229 1.344657 -1.792122 7 6 0 2.109624 -0.703837 -0.726729 8 1 0 2.649240 -1.244313 -1.502033 9 6 0 2.109594 0.703919 -0.726695 10 1 0 2.649184 1.244457 -1.501973 11 1 0 1.088576 2.444693 -0.012269 12 1 0 1.088685 -2.444694 -0.012391 13 6 0 0.792358 0.779050 1.416730 14 1 0 1.507611 1.141858 2.167955 15 1 0 -0.181025 1.183490 1.715356 16 6 0 0.792375 -0.779132 1.416689 17 1 0 1.507606 -1.141966 2.167921 18 1 0 -0.181011 -1.183609 1.715257 19 8 0 -1.815915 -1.147926 -0.185764 20 8 0 -1.815919 1.147920 -0.185698 21 6 0 -2.404069 -0.000020 0.418724 22 1 0 -2.199762 -0.000053 1.498228 23 1 0 -3.487497 -0.000017 0.240463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100392 1.0127350 0.9486816 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18020 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82909 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44356 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12246 0.12316 0.13517 0.14424 0.14525 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17764 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23611 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79574 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88060 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93716 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00793 1.01440 1.02295 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20406 1.25129 1.26438 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39832 1.42703 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47573 1.49204 1.52643 1.58531 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75844 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98100 2.00053 2.01936 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16018 2.23013 2.25487 Alpha virt. eigenvalues -- 2.26202 2.27992 2.29193 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37116 2.40151 2.43435 2.44808 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52224 2.54538 2.59889 2.62741 Alpha virt. eigenvalues -- 2.64517 2.67568 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80389 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00621 4.10575 4.12767 Alpha virt. eigenvalues -- 4.25203 4.26809 4.36206 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87449 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00001 0.00000 -0.00012 0.70203 -0.70237 2 2S 0.00022 0.00022 -0.00038 0.03460 -0.03560 3 2PX -0.00024 -0.00011 -0.00006 -0.00041 0.00036 4 2PY -0.00012 -0.00010 -0.00014 -0.00024 -0.00010 5 2PZ 0.00019 0.00008 0.00002 0.00060 -0.00067 6 3S -0.00203 -0.00098 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0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 187 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 188 23 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 189 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42805 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42487 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08854 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08272 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03298 0.00488 0.00000 0.09572 187 2S -0.00105 0.01599 0.00409 0.00000 0.05685 188 23 H 1S -0.00189 0.03335 0.09741 0.00000 0.00385 189 2S -0.00112 0.01682 0.05688 0.00000 0.00314 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06207 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 187 2S 0.03018 0.00184 0.00000 0.02575 -0.00569 188 23 H 1S 0.03985 0.04873 0.00000 0.00026 0.00897 189 2S 0.02109 0.04011 0.00000 -0.00020 0.00902 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 187 2S -0.00314 0.01031 0.00000 0.00010 0.00000 188 23 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 189 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 186 187 188 189 186 22 H 1S 0.22401 187 2S 0.12138 0.19878 188 23 H 1S -0.00073 -0.01284 0.22350 189 2S -0.01185 -0.04733 0.11453 0.16571 Gross orbital populations: 1 1 1 C 1S 1.99219 2 2S 0.70394 3 2PX 0.59317 4 2PY 0.75709 5 2PZ 0.65430 6 3S 0.49498 7 3PX 0.25385 8 3PY 0.17399 9 3PZ 0.26764 10 4XX -0.00742 11 4YY 0.00527 12 4ZZ -0.00003 13 4XY 0.01112 14 4XZ 0.01091 15 4YZ 0.01425 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61235 19 2PY 0.72535 20 2PZ 0.68245 21 3S 0.59619 22 3PX 0.32769 23 3PY 0.24310 24 3PZ 0.25794 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72535 35 2PZ 0.68245 36 3S 0.59619 37 3PX 0.32768 38 3PY 0.24311 39 3PZ 0.25794 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99219 47 2S 0.70394 48 2PX 0.59316 49 2PY 0.75709 50 2PZ 0.65430 51 3S 0.49498 52 3PX 0.25384 53 3PY 0.17399 54 3PZ 0.26764 55 4XX -0.00742 56 4YY 0.00527 57 4ZZ -0.00003 58 4XY 0.01112 59 4XZ 0.01091 60 4YZ 0.01425 61 5 H 1S 0.52970 62 2S 0.30213 63 6 H 1S 0.52970 64 2S 0.30213 65 7 C 1S 1.99191 66 2S 0.70501 67 2PX 0.64894 68 2PY 0.74795 69 2PZ 0.68316 70 3S 0.50002 71 3PX 0.32198 72 3PY 0.20203 73 3PZ 0.30108 74 4XX -0.01176 75 4YY 0.00155 76 4ZZ -0.00527 77 4XY 0.00869 78 4XZ 0.00540 79 4YZ 0.00997 80 8 H 1S 0.53307 81 2S 0.35110 82 9 C 1S 1.99191 83 2S 0.70501 84 2PX 0.64894 85 2PY 0.74795 86 2PZ 0.68316 87 3S 0.50002 88 3PX 0.32198 89 3PY 0.20203 90 3PZ 0.30108 91 4XX -0.01176 92 4YY 0.00155 93 4ZZ -0.00527 94 4XY 0.00869 95 4XZ 0.00540 96 4YZ 0.00997 97 10 H 1S 0.53307 98 2S 0.35110 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68460 107 2PZ 0.69614 108 3S 0.58935 109 3PX 0.33283 110 3PY 0.27009 111 3PZ 0.28727 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.52953 119 2S 0.32409 120 15 H 1S 0.53199 121 2S 0.32147 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68460 126 2PZ 0.69614 127 3S 0.58935 128 3PX 0.33284 129 3PY 0.27010 130 3PZ 0.28727 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00969 136 4YZ 0.00762 137 17 H 1S 0.52953 138 2S 0.32409 139 18 H 1S 0.53199 140 2S 0.32147 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96357 145 2PZ 1.01235 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55961 149 3PZ 0.56878 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93697 159 2PY 0.96356 160 2PZ 1.01235 161 3S 1.00625 162 3PX 0.52123 163 3PY 0.55960 164 3PZ 0.56879 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53059 175 2PZ 0.72491 176 3S 0.45533 177 3PX 0.24767 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54161 187 2S 0.31784 188 23 H 1S 0.54013 189 2S 0.30933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923709 0.109649 -0.006325 0.490226 0.381032 -0.042177 2 C 0.109649 4.999261 -0.022711 -0.006324 -0.018625 0.001041 3 C -0.006325 -0.022711 4.999272 0.109655 0.001041 -0.018628 4 C 0.490226 -0.006324 0.109655 4.923713 -0.042177 0.381033 5 H 0.381032 -0.018625 0.001041 -0.042177 0.540691 -0.000192 6 H -0.042177 0.001041 -0.018628 0.381033 -0.000192 0.540695 7 C -0.016891 0.553429 -0.043945 -0.022834 -0.004215 0.002106 8 H 0.000631 -0.052127 0.006077 -0.000074 0.000298 0.000020 9 C -0.022836 -0.043946 0.553419 -0.016898 0.002106 -0.004215 10 H -0.000074 0.006077 -0.052127 0.000631 0.000020 0.000298 11 H 0.001100 0.000137 0.361913 -0.008903 -0.000034 -0.000380 12 H -0.008902 0.361914 0.000137 0.001099 -0.000380 -0.000034 13 C -0.014420 -0.033023 0.374476 -0.004122 0.000286 0.000461 14 H 0.000341 0.002384 -0.039434 0.002064 0.000003 -0.000059 15 H 0.000553 0.001389 -0.033816 -0.010505 -0.000050 0.000522 16 C -0.004119 0.374477 -0.033023 -0.014419 0.000461 0.000286 17 H 0.002064 -0.039434 0.002384 0.000341 -0.000059 0.000003 18 H -0.010506 -0.033816 0.001389 0.000553 0.000522 -0.000050 19 O 0.230652 -0.010794 -0.000389 -0.039178 -0.036732 0.002500 20 O -0.039178 -0.000388 -0.010796 0.230648 0.002500 -0.036732 21 C -0.058175 0.000260 0.000260 -0.058174 0.005649 0.005649 22 H 0.004888 0.000715 0.000715 0.004888 -0.000394 -0.000394 23 H 0.003982 -0.000074 -0.000074 0.003982 0.000081 0.000081 7 8 9 10 11 12 1 C -0.016891 0.000631 -0.022836 -0.000074 0.001100 -0.008902 2 C 0.553429 -0.052127 -0.043946 0.006077 0.000137 0.361914 3 C -0.043945 0.006077 0.553419 -0.052127 0.361913 0.000137 4 C -0.022834 -0.000074 -0.016898 0.000631 -0.008903 0.001099 5 H -0.004215 0.000298 0.002106 0.000020 -0.000034 -0.000380 6 H 0.002106 0.000020 -0.004215 0.000298 -0.000380 -0.000034 7 C 4.906227 0.367131 0.509922 -0.051751 0.007379 -0.042416 8 H 0.367131 0.624219 -0.051751 -0.007408 -0.000145 -0.007995 9 C 0.509922 -0.051751 4.906246 0.367131 -0.042416 0.007379 10 H -0.051751 -0.007408 0.367131 0.624219 -0.007995 -0.000145 11 H 0.007379 -0.000145 -0.042416 -0.007995 0.613632 -0.000004 12 H -0.042416 -0.007995 0.007379 -0.000145 -0.000004 0.613632 13 C -0.031231 -0.000156 -0.023518 0.005698 -0.051199 0.005215 14 H 0.001688 -0.000001 -0.005863 -0.000050 -0.000656 -0.000112 15 H 0.001074 0.000017 0.003493 -0.000199 -0.000666 -0.000156 16 C -0.023519 0.005698 -0.031231 -0.000156 0.005215 -0.051199 17 H -0.005863 -0.000050 0.001688 -0.000001 -0.000112 -0.000656 18 H 0.003493 -0.000199 0.001074 0.000017 -0.000156 -0.000666 19 O 0.000580 -0.000014 0.000474 0.000001 -0.000011 0.000523 20 O 0.000474 0.000001 0.000580 -0.000014 0.000524 -0.000011 21 C -0.000126 0.000000 -0.000126 0.000000 -0.000038 -0.000038 22 H -0.000062 0.000000 -0.000062 0.000000 0.000009 0.000009 23 H 0.000006 0.000000 0.000006 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.014420 0.000341 0.000553 -0.004119 0.002064 -0.010506 2 C -0.033023 0.002384 0.001389 0.374477 -0.039434 -0.033816 3 C 0.374476 -0.039434 -0.033816 -0.033023 0.002384 0.001389 4 C -0.004122 0.002064 -0.010505 -0.014419 0.000341 0.000553 5 H 0.000286 0.000003 -0.000050 0.000461 -0.000059 0.000522 6 H 0.000461 -0.000059 0.000522 0.000286 0.000003 -0.000050 7 C -0.031231 0.001688 0.001074 -0.023519 -0.005863 0.003493 8 H -0.000156 -0.000001 0.000017 0.005698 -0.000050 -0.000199 9 C -0.023518 -0.005863 0.003493 -0.031231 0.001688 0.001074 10 H 0.005698 -0.000050 -0.000199 -0.000156 -0.000001 0.000017 11 H -0.051199 -0.000656 -0.000666 0.005215 -0.000112 -0.000156 12 H 0.005215 -0.000112 -0.000156 -0.051199 -0.000656 -0.000666 13 C 5.060585 0.375819 0.352747 0.333676 -0.034061 -0.027675 14 H 0.375819 0.602092 -0.042568 -0.034060 -0.012446 0.004405 15 H 0.352747 -0.042568 0.605947 -0.027675 0.004405 -0.012412 16 C 0.333676 -0.034060 -0.027675 5.060585 0.375819 0.352746 17 H -0.034061 -0.012446 0.004405 0.375819 0.602093 -0.042569 18 H -0.027675 0.004405 -0.012412 0.352746 -0.042569 0.605948 19 O 0.000320 -0.000028 0.000124 -0.004495 0.000029 0.013076 20 O -0.004494 0.000029 0.013075 0.000320 -0.000028 0.000124 21 C -0.000449 -0.000014 -0.000291 -0.000449 -0.000014 -0.000291 22 H 0.000522 0.000088 -0.001803 0.000522 0.000088 -0.001803 23 H 0.000066 -0.000002 0.000259 0.000065 -0.000002 0.000259 19 20 21 22 23 1 C 0.230652 -0.039178 -0.058175 0.004888 0.003982 2 C -0.010794 -0.000388 0.000260 0.000715 -0.000074 3 C -0.000389 -0.010796 0.000260 0.000715 -0.000074 4 C -0.039178 0.230648 -0.058174 0.004888 0.003982 5 H -0.036732 0.002500 0.005649 -0.000394 0.000081 6 H 0.002500 -0.036732 0.005649 -0.000394 0.000081 7 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 8 H -0.000014 0.000001 0.000000 0.000000 0.000000 9 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 10 H 0.000001 -0.000014 0.000000 0.000000 0.000000 11 H -0.000011 0.000524 -0.000038 0.000009 0.000000 12 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 13 C 0.000320 -0.004494 -0.000449 0.000522 0.000066 14 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 15 H 0.000124 0.013075 -0.000291 -0.001803 0.000259 16 C -0.004495 0.000320 -0.000449 0.000522 0.000065 17 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 18 H 0.013076 0.000124 -0.000291 -0.001803 0.000259 19 O 8.190563 -0.042486 0.255653 -0.050949 -0.035467 20 O -0.042486 8.190569 0.255655 -0.050949 -0.035467 21 C 0.255653 0.255655 4.669071 0.360618 0.366229 22 H -0.050949 -0.050949 0.360618 0.665554 -0.072751 23 H -0.035467 -0.035467 0.366229 -0.072751 0.618281 Mulliken charges: 1 1 C 0.074775 2 C -0.149469 3 C -0.149472 4 C 0.074773 5 H 0.168166 6 H 0.168165 7 C -0.110656 8 H 0.115827 9 C -0.110655 10 H 0.115826 11 H 0.122807 12 H 0.122806 13 C -0.285523 14 H 0.146380 15 H 0.146536 16 C -0.285527 17 H 0.146380 18 H 0.146537 19 O -0.473953 20 O -0.473955 21 C 0.199142 22 H 0.140551 23 H 0.150540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242941 2 C -0.026664 3 C -0.026666 4 C 0.242938 7 C 0.005171 9 C 0.005171 13 C 0.007393 16 C 0.007390 19 O -0.473953 20 O -0.473955 21 C 0.490233 Electronic spatial extent (au): = 1462.8819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= 0.0000 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0626 YY= -66.2574 ZZ= -61.0977 XY= 0.0000 XZ= -2.5925 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5900 YY= -1.7848 ZZ= 3.3748 XY= 0.0000 XZ= -2.5925 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3329 YYY= 0.0003 ZZZ= -4.5902 XYY= 4.5856 XXY= -0.0004 XXZ= 2.3251 XZZ= -4.2921 YZZ= -0.0001 YYZ= -4.6299 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3470 YYYY= -454.0211 ZZZZ= -400.8193 XXXY= 0.0006 XXXZ= -25.2452 YYYX= -0.0004 YYYZ= -0.0002 ZZZX= 1.4213 ZZZY= 0.0007 XXYY= -270.3075 XXZZ= -230.4600 YYZZ= -137.0181 XXYZ= -0.0007 YYXZ= -2.4754 ZZXY= -0.0001 N-N= 6.505320870831D+02 E-N=-2.466032648193D+03 KE= 4.958567100707D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026212 2 O -19.176831 29.026291 3 O -10.292295 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890008 7 O -10.186415 15.884505 8 O -10.180373 15.882765 9 O -10.180196 15.889178 10 O -10.169364 15.876087 11 O -10.168862 15.885790 12 O -1.107167 2.296507 13 O -1.013193 2.785727 14 O -0.829085 1.400528 15 O -0.765908 1.721679 16 O -0.733697 1.473754 17 O -0.728679 1.513931 18 O -0.643757 1.895236 19 O -0.614528 1.756496 20 O -0.603990 1.457235 21 O -0.584677 1.408521 22 O -0.532374 1.336071 23 O -0.511539 1.178826 24 O -0.494178 0.996042 25 O -0.470197 1.352488 26 O -0.446710 1.573926 27 O -0.443555 1.142915 28 O -0.441041 1.573859 29 O -0.405580 1.357448 30 O -0.397904 1.212966 31 O -0.389635 1.719090 32 O -0.384148 1.292330 33 O -0.373290 1.575264 34 O -0.355256 2.366372 35 O -0.348820 1.413682 36 O -0.328582 1.797045 37 O -0.319427 1.470108 38 O -0.317080 1.391307 39 O -0.286260 1.368459 40 O -0.198006 1.279525 41 O -0.185597 1.798748 42 V -0.006986 1.479521 43 V 0.010188 1.673711 44 V 0.083783 0.940066 45 V 0.112324 0.984490 46 V 0.119133 1.770302 47 V 0.122464 1.842748 48 V 0.123157 0.999982 49 V 0.135170 1.073461 50 V 0.144242 1.535468 51 V 0.145255 1.041194 52 V 0.163943 1.653338 53 V 0.171441 1.388378 54 V 0.177644 1.367820 55 V 0.192703 1.270994 56 V 0.197770 2.353408 57 V 0.203000 1.219640 58 V 0.228884 1.314354 59 V 0.236115 1.143568 60 V 0.242720 1.412636 61 V 0.249113 1.439826 62 V 0.304388 1.683483 63 V 0.313625 1.479583 64 V 0.326617 1.752355 65 V 0.370131 2.525592 66 V 0.432156 1.929566 67 V 0.473980 1.814291 68 V 0.477970 1.842649 69 V 0.491403 1.616027 70 V 0.508304 2.036348 71 V 0.523165 2.095557 72 V 0.546530 2.522554 73 V 0.547872 1.755727 74 V 0.548666 2.108132 75 V 0.568906 2.371561 76 V 0.579343 2.171884 77 V 0.607431 2.323810 78 V 0.613353 1.950964 79 V 0.618227 1.942483 80 V 0.636308 2.358938 81 V 0.663089 2.521659 82 V 0.678632 2.532018 83 V 0.712834 2.399483 84 V 0.722925 2.418522 85 V 0.740944 2.512572 86 V 0.751902 2.579589 87 V 0.775361 2.174655 88 V 0.795744 2.393634 89 V 0.798767 2.614800 90 V 0.810710 2.533000 91 V 0.828471 2.500804 92 V 0.842100 2.285844 93 V 0.854432 2.766067 94 V 0.864509 2.706380 95 V 0.880603 2.597049 96 V 0.884446 2.489187 97 V 0.885197 2.711071 98 V 0.887091 2.868281 99 V 0.898059 2.577242 100 V 0.913854 2.700571 101 V 0.937164 2.656119 102 V 0.940304 2.589414 103 V 0.951231 2.714858 104 V 1.007935 2.256288 105 V 1.014396 2.336381 106 V 1.022946 2.836179 107 V 1.027243 2.464842 108 V 1.092079 3.076150 109 V 1.099199 2.654381 110 V 1.114141 2.823468 111 V 1.149189 2.615966 112 V 1.151869 2.999837 113 V 1.189459 2.470838 114 V 1.204057 2.548185 115 V 1.251287 2.394799 116 V 1.264383 2.522627 117 V 1.367255 2.620160 118 V 1.370462 2.851690 119 V 1.398322 2.557515 120 V 1.427028 2.655151 121 V 1.432158 2.569739 122 V 1.438589 2.643851 123 V 1.475730 2.604522 124 V 1.492045 2.727364 125 V 1.526433 2.731813 126 V 1.585308 2.729136 127 V 1.639993 2.848138 128 V 1.661091 2.867843 129 V 1.720443 2.847265 130 V 1.723416 2.956519 131 V 1.758439 2.890013 132 V 1.770886 3.084055 133 V 1.794190 3.089673 134 V 1.859999 3.080320 135 V 1.877782 3.223031 136 V 1.885341 3.369074 137 V 1.908421 3.243963 138 V 1.935610 3.247703 139 V 1.958242 3.419401 140 V 1.976520 3.549613 141 V 1.978375 3.699051 142 V 1.981002 3.551995 143 V 2.000532 3.502379 144 V 2.019361 3.666526 145 V 2.041611 3.521274 146 V 2.088899 3.490903 147 V 2.120230 3.689765 148 V 2.140822 3.517948 149 V 2.160179 3.640522 150 V 2.230131 3.506011 151 V 2.254873 3.549660 152 V 2.262019 3.557626 153 V 2.279916 3.600182 154 V 2.291930 3.680415 155 V 2.309603 3.817280 156 V 2.318553 3.601925 157 V 2.371156 3.779127 158 V 2.401506 3.844964 159 V 2.434347 3.875042 160 V 2.448083 3.771374 161 V 2.451442 3.854212 162 V 2.484073 3.927499 163 V 2.522238 3.909227 164 V 2.545376 4.007345 165 V 2.598893 4.362531 166 V 2.627408 4.427880 167 V 2.645175 4.262189 168 V 2.675684 4.223220 169 V 2.692956 4.304449 170 V 2.694419 4.369068 171 V 2.736157 4.291618 172 V 2.765905 4.303007 173 V 2.803893 4.577668 174 V 2.866861 4.485885 175 V 2.879954 4.651919 176 V 2.944564 4.768120 177 V 3.105759 4.916567 178 V 3.131186 4.838698 179 V 4.006209 10.862413 180 V 4.105755 10.794553 181 V 4.127666 10.147715 182 V 4.252027 10.394615 183 V 4.268091 10.250265 184 V 4.362062 10.479326 185 V 4.370181 10.258821 186 V 4.448581 10.340600 187 V 4.489347 10.367748 188 V 4.649647 10.705353 189 V 4.874495 11.552514 Total kinetic energy from orbitals= 4.958567100707D+02 1\1\GINC-CX1-132-1-11\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\13-Mar-2 018\0\\# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultrafine pop=full\\Title Card Required\\0,1\C,-0.75836 36089,-0.6939451113,-0.9716630212\C,1.1943857127,-1.3643491542,0.07695 75707\C,1.1936516231,1.3647022643,0.0794617057\C,-0.7586966958,0.69527 54936,-0.9703756492\H,-0.5058796098,-1.3431336254,-1.7934386242\H,-0.5 065519542,1.3460975288,-1.7909634059\C,2.1097839058,-0.7027160702,-0.7 273709398\H,2.6495407024,-1.2423665539,-1.5031515067\C,2.1094118908,0. 7050399228,-0.7260763367\H,2.6488814811,1.246402685,-1.5008626637\H,1. 0879623336,2.4449252482,-0.0101042929\H,1.0892574056,-2.4444591893,-0. 0146065607\C,0.7921300421,0.7779311733,1.4173980967\H,1.5072848391,1.1 402390774,2.1689565455\H,-0.1813556984,1.1818670694,1.716372759\C,0.79 2524389,-0.7802505127,1.4159604684\H,1.5078337784,-1.1435834086,2.1668 772644\H,-0.1807672317,-1.1852308835,1.7141530459\O,-1.815654757,-1.14 82415561,-0.1868573408\O,-1.8162155483,1.1476041726,-0.1847343102\C,-2 .4040955274,-0.0010202164,0.4186516083\H,-2.1998018251,-0.0019701649,1 .4981579846\H,-3.4875206473,-0.001120189,0.2403756026\\Version=ES64L-G 09RevD.01\State=1-A\HF=-500.488669\RMSD=7.746e-09\RMSF=2.658e-07\Dipol e=-0.1144723,0.0000601,-0.0984597\Quadrupole=-1.1820968,-1.3269577,2.5 090545,0.0017768,-1.9275394,-0.0040203\PG=C01 [X(C9H12O2)]\\@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 50 minutes 36.1 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Mar 13 19:05:32 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=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,-0.7583636089,-0.6939451113,-0.9716630212 C,0,1.1943857127,-1.3643491542,0.0769575707 C,0,1.1936516231,1.3647022643,0.0794617057 C,0,-0.7586966958,0.6952754936,-0.9703756492 H,0,-0.5058796098,-1.3431336254,-1.7934386242 H,0,-0.5065519542,1.3460975288,-1.7909634059 C,0,2.1097839058,-0.7027160702,-0.7273709398 H,0,2.6495407024,-1.2423665539,-1.5031515067 C,0,2.1094118908,0.7050399228,-0.7260763367 H,0,2.6488814811,1.246402685,-1.5008626637 H,0,1.0879623336,2.4449252482,-0.0101042929 H,0,1.0892574056,-2.4444591893,-0.0146065607 C,0,0.7921300421,0.7779311733,1.4173980967 H,0,1.5072848391,1.1402390774,2.1689565455 H,0,-0.1813556984,1.1818670694,1.716372759 C,0,0.792524389,-0.7802505127,1.4159604684 H,0,1.5078337784,-1.1435834086,2.1668772644 H,0,-0.1807672317,-1.1852308835,1.7141530459 O,0,-1.815654757,-1.1482415561,-0.1868573408 O,0,-1.8162155483,1.1476041726,-0.1847343102 C,0,-2.4040955274,-0.0010202164,0.4186516083 H,0,-2.1998018251,-0.0019701649,1.4981579846 H,0,-3.4875206473,-0.001120189,0.2403756026 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3157 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0773 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3866 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.3156 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.3866 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(4,20) 1.3929 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0883 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.4078 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(15,22) 2.3502 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0989 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0955 calculate D2E/DX2 analytically ! ! R23 R(18,22) 2.3502 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 106.8155 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 88.4719 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 106.8897 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 127.1129 calculate D2E/DX2 analytically ! ! A5 A(4,1,19) 108.9927 calculate D2E/DX2 analytically ! ! A6 A(5,1,19) 114.2778 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 98.9684 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 99.6513 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 93.7225 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 119.2219 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 120.2513 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 115.5336 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 98.9697 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 99.6506 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 93.7246 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 119.2217 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 120.2507 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 115.5333 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 106.8169 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 127.1122 calculate D2E/DX2 analytically ! ! A21 A(1,4,20) 108.9924 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 88.4731 calculate D2E/DX2 analytically ! ! A23 A(3,4,20) 106.8892 calculate D2E/DX2 analytically ! ! A24 A(6,4,20) 114.2773 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 120.2857 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 118.4541 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 119.7788 calculate D2E/DX2 analytically ! ! A28 A(3,9,7) 118.4537 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 120.2858 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 119.7788 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 107.6854 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.4921 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7303 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6691 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.2791 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 111.6653 calculate D2E/DX2 analytically ! ! A37 A(13,15,22) 123.5112 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7304 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 107.6857 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 109.4919 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 109.2792 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 111.6653 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.669 calculate D2E/DX2 analytically ! ! A44 A(16,18,22) 123.5113 calculate D2E/DX2 analytically ! ! A45 A(1,19,21) 106.8819 calculate D2E/DX2 analytically ! ! A46 A(4,20,21) 106.8819 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3905 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.8867 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.7873 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.8869 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7874 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0605 calculate D2E/DX2 analytically ! ! A53 A(15,22,18) 60.4775 calculate D2E/DX2 analytically ! ! A54 A(15,22,21) 104.507 calculate D2E/DX2 analytically ! ! A55 A(18,22,21) 104.5063 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -56.5228 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -178.4047 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 64.9018 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 71.9763 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -49.9057 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -166.5992 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,7) -173.0787 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,12) 65.0394 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,16) -51.6541 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0004 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 101.1728 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,20) -115.151 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -101.1712 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0021 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,20) 143.6782 calculate D2E/DX2 analytically ! ! D16 D(19,1,4,3) 115.1502 calculate D2E/DX2 analytically ! ! D17 D(19,1,4,6) -143.6765 calculate D2E/DX2 analytically ! ! D18 D(19,1,4,20) -0.0004 calculate D2E/DX2 analytically ! ! D19 D(2,1,19,21) 109.4349 calculate D2E/DX2 analytically ! ! D20 D(4,1,19,21) -5.6678 calculate D2E/DX2 analytically ! ! D21 D(5,1,19,21) -154.4585 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -100.8374 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) 65.2497 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,8) 5.5876 calculate D2E/DX2 analytically ! ! D25 D(12,2,7,9) 171.6746 calculate D2E/DX2 analytically ! ! D26 D(16,2,7,8) 159.4834 calculate D2E/DX2 analytically ! ! D27 D(16,2,7,9) -34.4296 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,13) -70.0265 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,17) 169.3553 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,18) 54.9256 calculate D2E/DX2 analytically ! ! D31 D(7,2,16,13) 32.6116 calculate D2E/DX2 analytically ! ! D32 D(7,2,16,17) -88.0066 calculate D2E/DX2 analytically ! ! D33 D(7,2,16,18) 157.5637 calculate D2E/DX2 analytically ! ! D34 D(12,2,16,13) -172.5753 calculate D2E/DX2 analytically ! ! D35 D(12,2,16,17) 66.8065 calculate D2E/DX2 analytically ! ! D36 D(12,2,16,18) -47.6232 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,1) 56.5238 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,6) -71.9753 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,20) 173.0798 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) 178.4057 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,6) 49.9066 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,20) -65.0383 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -64.9008 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,6) 166.6001 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,20) 51.6552 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,7) -65.2508 calculate D2E/DX2 analytically ! ! D47 D(4,3,9,10) 100.8355 calculate D2E/DX2 analytically ! ! D48 D(11,3,9,7) -171.6756 calculate D2E/DX2 analytically ! ! D49 D(11,3,9,10) -5.5892 calculate D2E/DX2 analytically ! ! D50 D(13,3,9,7) 34.4315 calculate D2E/DX2 analytically ! ! D51 D(13,3,9,10) -159.4822 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -169.3562 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) -54.9264 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,16) 70.0258 calculate D2E/DX2 analytically ! ! D55 D(9,3,13,14) 88.0031 calculate D2E/DX2 analytically ! ! D56 D(9,3,13,15) -157.5671 calculate D2E/DX2 analytically ! ! D57 D(9,3,13,16) -32.6149 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,14) -66.8073 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,15) 47.6225 calculate D2E/DX2 analytically ! ! D60 D(11,3,13,16) 172.5747 calculate D2E/DX2 analytically ! ! D61 D(1,4,20,21) 5.6685 calculate D2E/DX2 analytically ! ! D62 D(3,4,20,21) -109.4354 calculate D2E/DX2 analytically ! ! D63 D(6,4,20,21) 154.457 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,3) -0.0006 calculate D2E/DX2 analytically ! ! D65 D(2,7,9,10) -166.1594 calculate D2E/DX2 analytically ! ! D66 D(8,7,9,3) 166.1588 calculate D2E/DX2 analytically ! ! D67 D(8,7,9,10) 0.0001 calculate D2E/DX2 analytically ! ! D68 D(3,13,15,22) 101.4829 calculate D2E/DX2 analytically ! ! D69 D(14,13,15,22) -142.7962 calculate D2E/DX2 analytically ! ! D70 D(16,13,15,22) -24.0841 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0019 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 119.7034 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -123.7564 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -119.6993 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0022 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5424 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 123.7604 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5381 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0021 calculate D2E/DX2 analytically ! ! D80 D(13,15,22,18) 26.0376 calculate D2E/DX2 analytically ! ! D81 D(13,15,22,21) -72.6366 calculate D2E/DX2 analytically ! ! D82 D(2,16,18,22) -101.4863 calculate D2E/DX2 analytically ! ! D83 D(13,16,18,22) 24.0806 calculate D2E/DX2 analytically ! ! D84 D(17,16,18,22) 142.7928 calculate D2E/DX2 analytically ! ! D85 D(16,18,22,15) -26.0361 calculate D2E/DX2 analytically ! ! D86 D(16,18,22,21) 72.6393 calculate D2E/DX2 analytically ! ! D87 D(1,19,21,20) 9.0751 calculate D2E/DX2 analytically ! ! D88 D(1,19,21,22) -110.4205 calculate D2E/DX2 analytically ! ! D89 D(1,19,21,23) 128.3951 calculate D2E/DX2 analytically ! ! D90 D(4,20,21,19) -9.0753 calculate D2E/DX2 analytically ! ! D91 D(4,20,21,22) 110.4201 calculate D2E/DX2 analytically ! ! D92 D(4,20,21,23) -128.3953 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,15) 90.3246 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,18) 27.6348 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,15) -27.6346 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,18) -90.3245 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,15) -148.6551 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,18) 148.6551 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758364 -0.693945 -0.971663 2 6 0 1.194386 -1.364349 0.076958 3 6 0 1.193652 1.364702 0.079462 4 6 0 -0.758697 0.695275 -0.970376 5 1 0 -0.505880 -1.343134 -1.793439 6 1 0 -0.506552 1.346098 -1.790963 7 6 0 2.109784 -0.702716 -0.727371 8 1 0 2.649541 -1.242367 -1.503152 9 6 0 2.109412 0.705040 -0.726076 10 1 0 2.648881 1.246403 -1.500863 11 1 0 1.087962 2.444925 -0.010104 12 1 0 1.089257 -2.444459 -0.014607 13 6 0 0.792130 0.777931 1.417398 14 1 0 1.507285 1.140239 2.168957 15 1 0 -0.181356 1.181867 1.716373 16 6 0 0.792524 -0.780251 1.415960 17 1 0 1.507834 -1.143583 2.166877 18 1 0 -0.180767 -1.185231 1.714153 19 8 0 -1.815655 -1.148242 -0.186857 20 8 0 -1.816216 1.147604 -0.184734 21 6 0 -2.404096 -0.001020 0.418652 22 1 0 -2.199802 -0.001970 1.498158 23 1 0 -3.487521 -0.001120 0.240376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315659 0.000000 3 C 3.025435 2.729053 0.000000 4 C 1.389221 3.025474 2.315589 0.000000 5 H 1.077269 2.527792 3.705204 2.212795 0.000000 6 H 2.212789 3.705245 2.527752 1.077270 2.689232 7 C 2.878546 1.386599 2.400936 3.200252 2.896261 8 H 3.492429 2.151534 3.379510 3.956563 3.170347 9 C 3.200251 2.400939 1.386601 2.878511 3.489130 10 H 3.956554 3.379512 2.151538 3.492384 4.091921 11 H 3.766434 3.811755 1.089070 2.719107 4.479956 12 H 2.719184 1.089070 3.811753 3.766479 2.630898 13 C 3.205942 2.558897 1.515122 2.848396 4.061184 14 H 4.284960 3.278312 2.124791 3.897188 5.091223 15 H 3.328235 3.326194 2.145589 2.790826 4.335864 16 C 2.848412 1.515121 2.558897 3.205942 3.507554 17 H 3.897212 2.124794 3.278340 4.284964 4.447355 18 H 2.790804 2.145586 3.326169 3.328213 3.526164 19 O 1.392900 3.029298 3.929598 2.264866 2.081970 20 O 2.264865 3.929645 3.029230 1.392903 3.241710 21 C 2.263085 3.863222 3.863164 2.263087 3.209024 22 H 2.942208 3.923824 3.923776 2.942209 3.937347 23 H 3.065508 4.879072 4.879010 3.065512 3.850660 6 7 8 9 10 6 H 0.000000 7 C 3.489137 0.000000 8 H 4.091931 1.088299 0.000000 9 C 2.896240 1.407757 2.165174 0.000000 10 H 3.170309 2.165174 2.488770 1.088299 0.000000 11 H 2.630847 3.386183 4.273621 2.140835 2.468863 12 H 4.479997 2.140835 2.468861 3.386185 4.273622 13 C 3.507559 2.920370 4.007641 2.516948 3.490449 14 H 4.447346 3.485427 4.523929 2.988841 3.844748 15 H 3.526206 3.843548 4.925060 3.382386 4.285442 16 C 4.061196 2.516953 3.490455 2.920377 4.007648 17 H 5.091244 2.988876 3.844784 3.485468 4.523974 18 H 4.335851 3.382379 4.285435 3.843535 4.925046 19 O 3.241702 3.987445 4.656121 4.373964 5.233834 20 O 2.081968 4.373970 5.233848 3.987413 4.656076 21 C 3.209018 4.709655 5.547387 4.709636 5.547358 22 H 3.937347 4.900669 5.836314 4.900653 5.836291 23 H 3.850650 5.723512 6.499546 5.723491 6.499512 11 12 13 14 15 11 H 0.000000 12 H 4.889387 0.000000 13 C 2.214531 3.538746 0.000000 14 H 2.574169 4.218146 1.098887 0.000000 15 H 2.487410 4.214379 1.095548 1.748734 0.000000 16 C 3.538743 2.214534 1.558182 2.183155 2.211017 17 H 4.218167 2.574171 2.183156 2.283823 2.909302 18 H 4.214353 2.487414 2.211017 2.909326 2.367099 19 O 4.623103 3.185650 3.617225 4.672144 3.423832 20 O 3.185559 4.623163 3.083335 4.072538 2.507618 21 C 4.284968 4.285046 3.438040 4.434516 2.832644 22 H 4.367098 4.367164 3.092964 3.936636 2.350152 23 H 5.194316 5.194403 4.506408 5.474505 3.809036 16 17 18 19 20 16 C 0.000000 17 H 1.098888 0.000000 18 H 1.095548 1.748733 0.000000 19 O 3.083349 4.072550 2.507602 0.000000 20 O 3.617233 4.672143 3.423826 2.295847 0.000000 21 C 3.438052 4.434516 2.832643 1.424437 1.424435 22 H 3.092975 3.936626 2.350162 2.073833 2.073834 23 H 4.506421 5.474504 3.809036 2.072089 2.072088 21 22 23 21 C 0.000000 22 H 1.098668 0.000000 23 H 1.097995 1.800066 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 -0.758524 -0.694590 -0.970991 2 6 0 1.194076 -1.364528 0.078204 3 6 0 1.194004 1.364525 0.078264 4 6 0 -0.758520 0.694632 -0.970948 5 1 0 -0.506209 -1.344575 -1.792188 6 1 0 -0.506229 1.344657 -1.792122 7 6 0 2.109624 -0.703837 -0.726729 8 1 0 2.649240 -1.244313 -1.502033 9 6 0 2.109594 0.703919 -0.726695 10 1 0 2.649184 1.244457 -1.501973 11 1 0 1.088576 2.444693 -0.012269 12 1 0 1.088685 -2.444694 -0.012391 13 6 0 0.792358 0.779050 1.416730 14 1 0 1.507611 1.141858 2.167955 15 1 0 -0.181025 1.183490 1.715356 16 6 0 0.792375 -0.779132 1.416689 17 1 0 1.507606 -1.141966 2.167921 18 1 0 -0.181011 -1.183609 1.715257 19 8 0 -1.815915 -1.147926 -0.185764 20 8 0 -1.815919 1.147920 -0.185698 21 6 0 -2.404069 -0.000020 0.418724 22 1 0 -2.199762 -0.000053 1.498228 23 1 0 -3.487497 -0.000017 0.240463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100392 1.0127350 0.9486816 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.433403184490 -1.312584043347 -1.834906462094 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 -1.433403184490 -1.312584043347 -1.834906462094 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 -1.433403184490 -1.312584043347 -1.834906462094 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.433403184490 -1.312584043347 -1.834906462094 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.256477428195 -2.578583285875 0.147784800994 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 2.256477428195 -2.578583285875 0.147784800994 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 2.256477428195 -2.578583285875 0.147784800994 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.256477428195 -2.578583285875 0.147784800994 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256340983399 2.578578852393 0.147896847190 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 2.256340983399 2.578578852393 0.147896847190 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 2.256340983399 2.578578852393 0.147896847190 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256340983399 2.578578852393 0.147896847190 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.433395917155 1.312663639599 -1.834825530728 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 -1.433395917155 1.312663639599 -1.834825530728 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 -1.433395917155 1.312663639599 -1.834825530728 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.433395917155 1.312663639599 -1.834825530728 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.956595910334 -2.540878939438 -3.386743926094 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 -0.956595910334 -2.540878939438 -3.386743926094 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.956633923769 2.541033759909 -3.386619112886 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 -0.956633923769 2.541033759909 -3.386619112886 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 3.986612130794 -1.330059710228 -1.373318089489 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 3.986612130794 -1.330059710228 -1.373318089489 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 3.986612130794 -1.330059710228 -1.373318089489 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 3.986612130794 -1.330059710228 -1.373318089489 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 5.006337667102 -2.351411613774 -2.838430160743 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 5.006337667102 -2.351411613774 -2.838430160743 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 3.986554329698 1.330214794919 -1.373254871505 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 C9 Shell 28 SP 3 bf 83 - 86 3.986554329698 1.330214794919 -1.373254871505 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 C9 Shell 29 SP 1 bf 87 - 90 3.986554329698 1.330214794919 -1.373254871505 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 3.986554329698 1.330214794919 -1.373254871505 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.006232576531 2.351682807022 -2.838318177537 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.006232576531 2.351682807022 -2.838318177537 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.057109974435 4.619800386133 -0.023184405570 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 2.057109974435 4.619800386133 -0.023184405570 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.057316394340 -4.619801395242 -0.023415090443 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 2.057316394340 -4.619801395242 -0.023415090443 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.497340130845 1.472191718681 2.677232556913 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.497340130845 1.472191718681 2.677232556913 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.497340130845 1.472191718681 2.677232556913 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.497340130845 1.472191718681 2.677232556913 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 2.848971868588 2.157798700914 4.096840456712 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 2.848971868588 2.157798700914 4.096840456712 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -0.342088567674 2.236471919736 3.241552967635 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -0.342088567674 2.236471919736 3.241552967635 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.497371189714 -1.472346279614 2.677153720495 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 C16 Shell 46 SP 3 bf 123 - 126 1.497371189714 -1.472346279614 2.677153720495 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 C16 Shell 47 SP 1 bf 127 - 130 1.497371189714 -1.472346279614 2.677153720495 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.497371189714 -1.472346279614 2.677153720495 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 2.848962488527 -2.158002246669 4.096777529841 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 2.848962488527 -2.158002246669 4.096777529841 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.342061420572 -2.236697041883 3.241365641441 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 -0.342061420572 -2.236697041883 3.241365641441 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431582176577 -2.169266340391 -0.351043832687 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 O19 Shell 54 SP 3 bf 142 - 145 -3.431582176577 -2.169266340391 -0.351043832687 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 O19 Shell 55 SP 1 bf 146 - 149 -3.431582176577 -2.169266340391 -0.351043832687 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431582176577 -2.169266340391 -0.351043832687 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431589682044 2.169255312678 -0.350918585424 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 O20 Shell 58 SP 3 bf 157 - 160 -3.431589682044 2.169255312678 -0.350918585424 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 O20 Shell 59 SP 1 bf 161 - 164 -3.431589682044 2.169255312678 -0.350918585424 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431589682044 2.169255312678 -0.350918585424 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543032948731 -0.000038351578 0.791274277927 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 C21 Shell 62 SP 3 bf 172 - 175 -4.543032948731 -0.000038351578 0.791274277927 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 C21 Shell 63 SP 1 bf 176 - 179 -4.543032948731 -0.000038351578 0.791274277927 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543032948731 -0.000038351578 0.791274277927 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.156946922981 -0.000099600770 2.831241389921 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.156946922981 -0.000099600770 2.831241389921 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.590414208827 -0.000032523939 0.454408734399 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.590414208827 -0.000032523939 0.454408734399 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5320870831 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 1 cycles NFock= 1 Conv=0.71D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.92D-13 9.68D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.62D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18020 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82909 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44356 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12246 0.12316 0.13517 0.14424 0.14525 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17764 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23611 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79574 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88060 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93716 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01440 1.02295 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20406 1.25129 1.26438 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39832 1.42703 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47573 1.49204 1.52643 1.58531 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75844 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98100 2.00053 2.01936 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16018 2.23013 2.25487 Alpha virt. eigenvalues -- 2.26202 2.27992 2.29193 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37116 2.40151 2.43435 2.44808 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52224 2.54538 2.59889 2.62741 Alpha virt. eigenvalues -- 2.64517 2.67568 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80389 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00621 4.10575 4.12767 Alpha virt. eigenvalues -- 4.25203 4.26809 4.36206 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87449 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00001 0.00000 -0.00012 0.70149 0.70291 2 2S 0.00021 0.00023 -0.00038 0.03457 0.03563 3 2PX -0.00023 -0.00012 -0.00006 -0.00041 -0.00036 4 2PY -0.00011 -0.00011 -0.00014 -0.00024 0.00010 5 2PZ 0.00018 0.00010 0.00002 0.00060 0.00067 6 3S -0.00196 -0.00113 0.00089 -0.00714 -0.01900 7 3PX 0.00106 0.00031 -0.00066 -0.00005 0.00024 8 3PY 0.00048 0.00043 0.00057 0.00048 -0.00480 9 3PZ -0.00095 -0.00018 0.00080 -0.00080 -0.00264 10 4XX 0.00012 0.00004 0.00007 -0.00639 -0.00612 11 4YY 0.00015 -0.00003 -0.00003 -0.00644 -0.00590 12 4ZZ 0.00007 0.00000 -0.00003 -0.00634 -0.00605 13 4XY 0.00005 0.00006 -0.00004 0.00009 -0.00002 14 4XZ -0.00007 -0.00003 -0.00018 -0.00019 -0.00019 15 4YZ -0.00004 -0.00006 0.00000 0.00007 0.00001 16 2 C 1S -0.00002 -0.00001 0.00004 -0.00011 -0.00022 17 2S -0.00014 -0.00006 0.00012 -0.00041 -0.00085 18 2PX 0.00000 -0.00002 -0.00003 0.00010 0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 21 3S 0.00110 0.00032 -0.00079 0.00148 0.00369 22 3PX 0.00001 0.00013 0.00019 -0.00090 -0.00076 23 3PY 0.00048 0.00008 -0.00067 0.00037 0.00137 24 3PZ -0.00002 -0.00024 -0.00037 0.00000 -0.00002 25 4XX 0.00002 0.00002 0.00004 -0.00005 -0.00013 26 4YY -0.00001 -0.00001 0.00004 -0.00020 -0.00028 27 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 28 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 29 4XZ -0.00002 0.00000 0.00003 0.00009 0.00012 30 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 31 3 C 1S 0.00002 -0.00001 0.00004 -0.00011 0.00022 32 2S 0.00012 -0.00010 0.00012 -0.00041 0.00085 33 2PX 0.00000 -0.00002 -0.00003 0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00097 0.00061 -0.00079 0.00148 -0.00369 37 3PX 0.00003 0.00013 0.00019 -0.00090 0.00076 38 3PY 0.00044 -0.00021 0.00067 -0.00037 0.00137 39 3PZ -0.00005 -0.00023 -0.00037 0.00000 0.00002 40 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 44 4XZ 0.00002 0.00000 0.00003 0.00009 -0.00012 45 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 46 4 C 1S -0.00001 0.00000 -0.00012 0.70257 -0.70183 47 2S -0.00014 0.00028 -0.00038 0.03463 -0.03558 48 2PX 0.00019 -0.00018 -0.00006 -0.00041 0.00036 49 2PY -0.00007 0.00013 0.00014 0.00024 0.00010 50 2PZ -0.00015 0.00015 0.00002 0.00060 -0.00067 51 3S 0.00157 -0.00163 0.00089 -0.00717 0.01899 52 3PX -0.00094 0.00059 -0.00066 -0.00005 -0.00024 53 3PY 0.00034 -0.00055 -0.00057 -0.00047 -0.00480 54 3PZ 0.00086 -0.00044 0.00080 -0.00080 0.00264 55 4XX -0.00010 0.00007 0.00007 -0.00639 0.00611 56 4YY -0.00015 0.00002 -0.00003 -0.00645 0.00589 57 4ZZ -0.00006 0.00002 -0.00003 -0.00635 0.00604 58 4XY 0.00003 -0.00008 0.00004 -0.00009 -0.00002 59 4XZ 0.00005 -0.00005 -0.00018 -0.00019 0.00019 60 4YZ -0.00002 0.00007 0.00000 -0.00007 0.00001 61 5 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 62 2S -0.00004 0.00011 0.00039 0.00139 0.00070 63 6 H 1S -0.00002 0.00012 0.00006 -0.00026 0.00012 64 2S 0.00007 0.00010 0.00039 0.00139 -0.00070 65 7 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 66 2S 0.00010 0.00005 -0.00007 -0.00010 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0.70501 84 2PX 0.64894 85 2PY 0.74795 86 2PZ 0.68316 87 3S 0.50002 88 3PX 0.32198 89 3PY 0.20203 90 3PZ 0.30108 91 4XX -0.01176 92 4YY 0.00155 93 4ZZ -0.00527 94 4XY 0.00869 95 4XZ 0.00540 96 4YZ 0.00997 97 10 H 1S 0.53307 98 2S 0.35110 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68460 107 2PZ 0.69614 108 3S 0.58935 109 3PX 0.33283 110 3PY 0.27009 111 3PZ 0.28727 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.52953 119 2S 0.32409 120 15 H 1S 0.53199 121 2S 0.32147 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68460 126 2PZ 0.69614 127 3S 0.58935 128 3PX 0.33284 129 3PY 0.27010 130 3PZ 0.28727 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00969 136 4YZ 0.00762 137 17 H 1S 0.52953 138 2S 0.32409 139 18 H 1S 0.53199 140 2S 0.32147 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96357 145 2PZ 1.01235 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55961 149 3PZ 0.56878 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93697 159 2PY 0.96356 160 2PZ 1.01235 161 3S 1.00625 162 3PX 0.52123 163 3PY 0.55960 164 3PZ 0.56879 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53059 175 2PZ 0.72491 176 3S 0.45533 177 3PX 0.24767 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54161 187 2S 0.31784 188 23 H 1S 0.54013 189 2S 0.30933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923708 0.109649 -0.006325 0.490226 0.381032 -0.042177 2 C 0.109649 4.999263 -0.022711 -0.006324 -0.018625 0.001041 3 C -0.006325 -0.022711 4.999272 0.109655 0.001041 -0.018628 4 C 0.490226 -0.006324 0.109655 4.923716 -0.042177 0.381033 5 H 0.381032 -0.018625 0.001041 -0.042177 0.540691 -0.000192 6 H -0.042177 0.001041 -0.018628 0.381033 -0.000192 0.540695 7 C -0.016891 0.553428 -0.043945 -0.022834 -0.004215 0.002106 8 H 0.000631 -0.052127 0.006077 -0.000074 0.000298 0.000020 9 C -0.022836 -0.043946 0.553419 -0.016898 0.002106 -0.004215 10 H -0.000074 0.006077 -0.052127 0.000631 0.000020 0.000298 11 H 0.001100 0.000137 0.361913 -0.008903 -0.000034 -0.000380 12 H -0.008902 0.361914 0.000137 0.001099 -0.000380 -0.000034 13 C -0.014420 -0.033023 0.374476 -0.004122 0.000286 0.000461 14 H 0.000341 0.002384 -0.039434 0.002064 0.000003 -0.000059 15 H 0.000553 0.001389 -0.033816 -0.010505 -0.000050 0.000522 16 C -0.004119 0.374477 -0.033023 -0.014419 0.000461 0.000286 17 H 0.002064 -0.039434 0.002384 0.000341 -0.000059 0.000003 18 H -0.010506 -0.033816 0.001389 0.000553 0.000522 -0.000050 19 O 0.230652 -0.010794 -0.000389 -0.039178 -0.036732 0.002500 20 O -0.039178 -0.000388 -0.010796 0.230648 0.002500 -0.036732 21 C -0.058175 0.000260 0.000260 -0.058175 0.005649 0.005649 22 H 0.004888 0.000715 0.000715 0.004888 -0.000394 -0.000394 23 H 0.003982 -0.000074 -0.000074 0.003982 0.000081 0.000081 7 8 9 10 11 12 1 C -0.016891 0.000631 -0.022836 -0.000074 0.001100 -0.008902 2 C 0.553428 -0.052127 -0.043946 0.006077 0.000137 0.361914 3 C -0.043945 0.006077 0.553419 -0.052127 0.361913 0.000137 4 C -0.022834 -0.000074 -0.016898 0.000631 -0.008903 0.001099 5 H -0.004215 0.000298 0.002106 0.000020 -0.000034 -0.000380 6 H 0.002106 0.000020 -0.004215 0.000298 -0.000380 -0.000034 7 C 4.906226 0.367131 0.509922 -0.051751 0.007379 -0.042416 8 H 0.367131 0.624219 -0.051751 -0.007408 -0.000145 -0.007995 9 C 0.509922 -0.051751 4.906245 0.367131 -0.042416 0.007379 10 H -0.051751 -0.007408 0.367131 0.624219 -0.007995 -0.000145 11 H 0.007379 -0.000145 -0.042416 -0.007995 0.613632 -0.000004 12 H -0.042416 -0.007995 0.007379 -0.000145 -0.000004 0.613632 13 C -0.031231 -0.000156 -0.023518 0.005698 -0.051199 0.005215 14 H 0.001688 -0.000001 -0.005863 -0.000050 -0.000656 -0.000112 15 H 0.001074 0.000017 0.003493 -0.000199 -0.000666 -0.000156 16 C -0.023519 0.005698 -0.031231 -0.000156 0.005215 -0.051199 17 H -0.005863 -0.000050 0.001688 -0.000001 -0.000112 -0.000656 18 H 0.003493 -0.000199 0.001074 0.000017 -0.000156 -0.000666 19 O 0.000580 -0.000014 0.000474 0.000001 -0.000011 0.000523 20 O 0.000474 0.000001 0.000580 -0.000014 0.000524 -0.000011 21 C -0.000126 0.000000 -0.000126 0.000000 -0.000038 -0.000038 22 H -0.000062 0.000000 -0.000062 0.000000 0.000009 0.000009 23 H 0.000006 0.000000 0.000006 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.014420 0.000341 0.000553 -0.004119 0.002064 -0.010506 2 C -0.033023 0.002384 0.001389 0.374477 -0.039434 -0.033816 3 C 0.374476 -0.039434 -0.033816 -0.033023 0.002384 0.001389 4 C -0.004122 0.002064 -0.010505 -0.014419 0.000341 0.000553 5 H 0.000286 0.000003 -0.000050 0.000461 -0.000059 0.000522 6 H 0.000461 -0.000059 0.000522 0.000286 0.000003 -0.000050 7 C -0.031231 0.001688 0.001074 -0.023519 -0.005863 0.003493 8 H -0.000156 -0.000001 0.000017 0.005698 -0.000050 -0.000199 9 C -0.023518 -0.005863 0.003493 -0.031231 0.001688 0.001074 10 H 0.005698 -0.000050 -0.000199 -0.000156 -0.000001 0.000017 11 H -0.051199 -0.000656 -0.000666 0.005215 -0.000112 -0.000156 12 H 0.005215 -0.000112 -0.000156 -0.051199 -0.000656 -0.000666 13 C 5.060585 0.375819 0.352747 0.333676 -0.034061 -0.027675 14 H 0.375819 0.602091 -0.042568 -0.034060 -0.012446 0.004405 15 H 0.352747 -0.042568 0.605947 -0.027675 0.004405 -0.012412 16 C 0.333676 -0.034060 -0.027675 5.060585 0.375819 0.352746 17 H -0.034061 -0.012446 0.004405 0.375819 0.602093 -0.042569 18 H -0.027675 0.004405 -0.012412 0.352746 -0.042569 0.605948 19 O 0.000320 -0.000028 0.000124 -0.004495 0.000029 0.013076 20 O -0.004494 0.000029 0.013075 0.000320 -0.000028 0.000124 21 C -0.000449 -0.000014 -0.000291 -0.000449 -0.000014 -0.000291 22 H 0.000522 0.000088 -0.001803 0.000522 0.000088 -0.001803 23 H 0.000066 -0.000002 0.000259 0.000065 -0.000002 0.000259 19 20 21 22 23 1 C 0.230652 -0.039178 -0.058175 0.004888 0.003982 2 C -0.010794 -0.000388 0.000260 0.000715 -0.000074 3 C -0.000389 -0.010796 0.000260 0.000715 -0.000074 4 C -0.039178 0.230648 -0.058175 0.004888 0.003982 5 H -0.036732 0.002500 0.005649 -0.000394 0.000081 6 H 0.002500 -0.036732 0.005649 -0.000394 0.000081 7 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 8 H -0.000014 0.000001 0.000000 0.000000 0.000000 9 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 10 H 0.000001 -0.000014 0.000000 0.000000 0.000000 11 H -0.000011 0.000524 -0.000038 0.000009 0.000000 12 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 13 C 0.000320 -0.004494 -0.000449 0.000522 0.000066 14 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 15 H 0.000124 0.013075 -0.000291 -0.001803 0.000259 16 C -0.004495 0.000320 -0.000449 0.000522 0.000065 17 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 18 H 0.013076 0.000124 -0.000291 -0.001803 0.000259 19 O 8.190562 -0.042486 0.255653 -0.050949 -0.035467 20 O -0.042486 8.190569 0.255654 -0.050949 -0.035467 21 C 0.255653 0.255654 4.669071 0.360618 0.366229 22 H -0.050949 -0.050949 0.360618 0.665554 -0.072751 23 H -0.035467 -0.035467 0.366229 -0.072751 0.618281 Mulliken charges: 1 1 C 0.074776 2 C -0.149471 3 C -0.149472 4 C 0.074771 5 H 0.168166 6 H 0.168166 7 C -0.110655 8 H 0.115827 9 C -0.110654 10 H 0.115826 11 H 0.122807 12 H 0.122806 13 C -0.285523 14 H 0.146380 15 H 0.146536 16 C -0.285527 17 H 0.146380 18 H 0.146537 19 O -0.473953 20 O -0.473955 21 C 0.199142 22 H 0.140551 23 H 0.150540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242942 2 C -0.026665 3 C -0.026665 4 C 0.242936 7 C 0.005172 9 C 0.005172 13 C 0.007393 16 C 0.007390 19 O -0.473953 20 O -0.473955 21 C 0.490233 APT charges: 1 1 C 0.345747 2 C 0.123508 3 C 0.123526 4 C 0.345729 5 H 0.008173 6 H 0.008172 7 C -0.099177 8 H 0.001912 9 C -0.099206 10 H 0.001913 11 H -0.027089 12 H -0.027089 13 C 0.068948 14 H -0.041896 15 H -0.021302 16 C 0.068947 17 H -0.041897 18 H -0.021301 19 O -0.678514 20 O -0.678496 21 C 0.788411 22 H -0.070691 23 H -0.078325 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.353920 2 C 0.096419 3 C 0.096437 4 C 0.353901 7 C -0.097266 9 C -0.097293 13 C 0.005749 16 C 0.005749 19 O -0.678514 20 O -0.678496 21 C 0.639394 Electronic spatial extent (au): = 1462.8818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= 0.0000 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0626 YY= -66.2574 ZZ= -61.0977 XY= 0.0000 XZ= -2.5925 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5900 YY= -1.7848 ZZ= 3.3748 XY= 0.0000 XZ= -2.5925 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3329 YYY= 0.0003 ZZZ= -4.5902 XYY= 4.5856 XXY= -0.0004 XXZ= 2.3251 XZZ= -4.2921 YZZ= -0.0001 YYZ= -4.6299 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3468 YYYY= -454.0211 ZZZZ= -400.8193 XXXY= 0.0007 XXXZ= -25.2452 YYYX= -0.0004 YYYZ= -0.0002 ZZZX= 1.4214 ZZZY= 0.0007 XXYY= -270.3075 XXZZ= -230.4600 YYZZ= -137.0181 XXYZ= -0.0007 YYXZ= -2.4754 ZZXY= -0.0001 N-N= 6.505320870831D+02 E-N=-2.466032647344D+03 KE= 4.958567084128D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026210 2 O -19.176831 29.026294 3 O -10.292295 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890010 7 O -10.186415 15.884503 8 O -10.180373 15.882765 9 O -10.180196 15.889178 10 O -10.169364 15.876087 11 O -10.168862 15.885790 12 O -1.107167 2.296507 13 O -1.013193 2.785727 14 O -0.829085 1.400528 15 O -0.765908 1.721679 16 O -0.733697 1.473754 17 O -0.728679 1.513931 18 O -0.643757 1.895236 19 O -0.614529 1.756497 20 O -0.603990 1.457235 21 O -0.584677 1.408520 22 O -0.532374 1.336071 23 O -0.511539 1.178827 24 O -0.494178 0.996042 25 O -0.470197 1.352489 26 O -0.446710 1.573926 27 O -0.443555 1.142917 28 O -0.441041 1.573857 29 O -0.405580 1.357448 30 O -0.397904 1.212966 31 O -0.389635 1.719093 32 O -0.384148 1.292327 33 O -0.373290 1.575263 34 O -0.355256 2.366372 35 O -0.348820 1.413682 36 O -0.328582 1.797045 37 O -0.319427 1.470108 38 O -0.317080 1.391307 39 O -0.286260 1.368459 40 O -0.198006 1.279525 41 O -0.185597 1.798748 42 V -0.006986 1.479521 43 V 0.010188 1.673712 44 V 0.083783 0.940066 45 V 0.112324 0.984490 46 V 0.119133 1.770302 47 V 0.122464 1.842747 48 V 0.123157 0.999982 49 V 0.135170 1.073461 50 V 0.144242 1.535468 51 V 0.145255 1.041194 52 V 0.163943 1.653337 53 V 0.171441 1.388378 54 V 0.177644 1.367820 55 V 0.192703 1.270994 56 V 0.197770 2.353408 57 V 0.203000 1.219640 58 V 0.228884 1.314354 59 V 0.236115 1.143568 60 V 0.242720 1.412636 61 V 0.249113 1.439826 62 V 0.304388 1.683484 63 V 0.313625 1.479583 64 V 0.326616 1.752354 65 V 0.370131 2.525592 66 V 0.432156 1.929565 67 V 0.473980 1.814291 68 V 0.477970 1.842649 69 V 0.491403 1.616027 70 V 0.508304 2.036348 71 V 0.523165 2.095557 72 V 0.546530 2.522554 73 V 0.547872 1.755727 74 V 0.548666 2.108132 75 V 0.568906 2.371561 76 V 0.579343 2.171883 77 V 0.607431 2.323810 78 V 0.613353 1.950964 79 V 0.618227 1.942483 80 V 0.636308 2.358938 81 V 0.663089 2.521659 82 V 0.678632 2.532018 83 V 0.712834 2.399483 84 V 0.722925 2.418522 85 V 0.740944 2.512572 86 V 0.751902 2.579590 87 V 0.775361 2.174655 88 V 0.795744 2.393634 89 V 0.798767 2.614800 90 V 0.810710 2.533000 91 V 0.828471 2.500804 92 V 0.842100 2.285844 93 V 0.854432 2.766066 94 V 0.864509 2.706380 95 V 0.880603 2.597048 96 V 0.884446 2.489188 97 V 0.885197 2.711069 98 V 0.887091 2.868283 99 V 0.898059 2.577242 100 V 0.913854 2.700571 101 V 0.937164 2.656119 102 V 0.940304 2.589414 103 V 0.951231 2.714858 104 V 1.007935 2.256288 105 V 1.014396 2.336382 106 V 1.022946 2.836179 107 V 1.027243 2.464842 108 V 1.092079 3.076150 109 V 1.099199 2.654382 110 V 1.114141 2.823468 111 V 1.149189 2.615966 112 V 1.151869 2.999837 113 V 1.189459 2.470837 114 V 1.204057 2.548185 115 V 1.251287 2.394799 116 V 1.264383 2.522627 117 V 1.367255 2.620160 118 V 1.370462 2.851691 119 V 1.398322 2.557514 120 V 1.427028 2.655150 121 V 1.432158 2.569739 122 V 1.438589 2.643851 123 V 1.475730 2.604522 124 V 1.492045 2.727364 125 V 1.526433 2.731813 126 V 1.585308 2.729136 127 V 1.639993 2.848138 128 V 1.661091 2.867843 129 V 1.720443 2.847265 130 V 1.723416 2.956519 131 V 1.758439 2.890013 132 V 1.770886 3.084055 133 V 1.794190 3.089673 134 V 1.859999 3.080320 135 V 1.877782 3.223031 136 V 1.885341 3.369074 137 V 1.908421 3.243963 138 V 1.935610 3.247703 139 V 1.958242 3.419401 140 V 1.976520 3.549614 141 V 1.978375 3.699052 142 V 1.981002 3.551993 143 V 2.000532 3.502379 144 V 2.019361 3.666526 145 V 2.041611 3.521273 146 V 2.088899 3.490903 147 V 2.120230 3.689765 148 V 2.140822 3.517948 149 V 2.160178 3.640522 150 V 2.230131 3.506011 151 V 2.254873 3.549660 152 V 2.262019 3.557626 153 V 2.279916 3.600182 154 V 2.291930 3.680415 155 V 2.309603 3.817279 156 V 2.318553 3.601925 157 V 2.371156 3.779127 158 V 2.401506 3.844964 159 V 2.434347 3.875042 160 V 2.448083 3.771374 161 V 2.451442 3.854213 162 V 2.484073 3.927499 163 V 2.522237 3.909227 164 V 2.545375 4.007346 165 V 2.598893 4.362530 166 V 2.627408 4.427880 167 V 2.645175 4.262189 168 V 2.675684 4.223220 169 V 2.692956 4.304449 170 V 2.694419 4.369068 171 V 2.736157 4.291618 172 V 2.765905 4.303007 173 V 2.803893 4.577668 174 V 2.866861 4.485885 175 V 2.879954 4.651919 176 V 2.944564 4.768120 177 V 3.105759 4.916567 178 V 3.131186 4.838698 179 V 4.006209 10.862413 180 V 4.105755 10.794553 181 V 4.127666 10.147715 182 V 4.252027 10.394614 183 V 4.268091 10.250266 184 V 4.362062 10.479326 185 V 4.370181 10.258821 186 V 4.448581 10.340600 187 V 4.489347 10.367748 188 V 4.649647 10.705353 189 V 4.874495 11.552514 Total kinetic energy from orbitals= 4.958567084128D+02 Exact polarizability: 121.186 0.000 96.577 -6.402 0.000 86.091 Approx polarizability: 204.009 0.001 180.118 -8.213 0.001 127.241 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8037 -6.5954 0.0008 0.0009 0.0011 1.2072 Low frequencies --- 12.4983 98.5311 123.3522 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5982782 5.1133691 9.0045523 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.8036 98.5263 123.3488 Red. masses -- 6.9481 4.2689 2.4727 Frc consts -- 1.1447 0.0244 0.0222 IR Inten -- 0.4123 0.0098 10.1101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 0.10 -0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 2 6 0.33 -0.08 0.14 0.19 -0.06 -0.01 -0.01 0.00 0.03 3 6 0.33 0.08 0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 4 6 -0.28 -0.10 -0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 5 1 0.23 -0.15 0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 6 1 0.23 0.15 0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 7 6 0.01 -0.06 0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 8 1 -0.16 0.01 -0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 9 6 0.01 0.06 0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 10 1 -0.16 -0.01 -0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 11 1 0.16 0.06 0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 12 1 0.16 -0.06 0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 13 6 0.00 0.00 -0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 14 1 -0.11 -0.02 0.10 -0.07 -0.10 -0.02 0.06 -0.01 0.02 15 1 -0.03 0.01 -0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 16 6 0.00 0.00 -0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 17 1 -0.11 0.02 0.10 0.07 -0.10 0.02 0.06 0.01 0.02 18 1 -0.03 -0.01 -0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 19 8 -0.03 -0.02 0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 20 8 -0.03 0.02 0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 21 6 -0.04 0.00 0.01 0.00 0.18 0.00 0.18 0.00 0.15 22 1 -0.04 0.00 0.01 0.00 0.30 0.00 0.67 0.00 0.06 23 1 -0.04 0.00 0.01 0.00 0.18 0.00 0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.1510 173.0398 200.0736 Red. masses -- 4.5157 4.0353 1.8496 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4414 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 -0.09 0.02 0.00 0.09 0.01 -0.02 0.00 2 6 0.21 -0.07 0.16 0.04 0.00 0.06 0.00 0.02 -0.01 3 6 -0.21 -0.07 -0.16 0.04 0.00 0.06 0.00 0.02 0.01 4 6 0.06 0.07 0.09 0.02 0.00 0.09 -0.01 -0.02 0.00 5 1 0.09 0.09 -0.06 0.09 0.01 0.10 0.00 -0.03 0.01 6 1 -0.09 0.09 0.06 0.09 -0.01 0.10 0.00 -0.03 -0.01 7 6 0.08 -0.02 0.08 -0.05 0.00 -0.06 0.02 0.03 0.02 8 1 0.16 -0.05 0.15 -0.15 0.00 -0.13 0.06 0.02 0.06 9 6 -0.08 -0.02 -0.08 -0.05 0.00 -0.06 -0.02 0.03 -0.02 10 1 -0.16 -0.05 -0.15 -0.15 0.00 -0.13 -0.06 0.02 -0.06 11 1 -0.28 -0.08 -0.22 0.04 0.00 0.07 -0.03 0.01 0.02 12 1 0.28 -0.08 0.22 0.04 0.00 0.07 0.03 0.01 -0.02 13 6 0.03 0.01 -0.05 0.21 0.00 0.11 0.16 -0.01 0.05 14 1 0.20 0.04 -0.23 0.30 0.01 0.02 0.42 -0.21 -0.10 15 1 0.10 0.05 0.13 0.24 -0.02 0.23 0.31 0.16 0.31 16 6 -0.03 0.01 0.05 0.21 0.00 0.11 -0.16 -0.01 -0.05 17 1 -0.20 0.04 0.23 0.30 -0.01 0.02 -0.42 -0.21 0.10 18 1 -0.10 0.05 -0.13 0.24 0.02 0.23 -0.31 0.16 -0.31 19 8 -0.08 0.02 -0.18 -0.12 0.00 -0.09 0.04 -0.01 0.05 20 8 0.08 0.02 0.18 -0.12 0.00 -0.09 -0.04 -0.01 -0.05 21 6 0.00 -0.02 0.00 -0.19 0.00 -0.16 0.00 0.00 0.00 22 1 0.00 -0.21 0.00 -0.30 0.00 -0.13 0.00 0.05 0.00 23 1 0.00 0.06 0.00 -0.17 0.00 -0.27 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.2558 278.3721 369.6587 Red. masses -- 6.9573 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2550 0.6313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 0.12 0.00 0.16 2 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 0.12 -0.01 0.04 3 6 0.06 0.10 0.08 0.05 -0.01 -0.10 0.12 0.01 0.04 4 6 0.12 -0.25 0.00 -0.05 0.01 0.12 0.12 0.00 0.16 5 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 0.18 0.01 0.17 6 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 0.18 -0.01 0.17 7 6 -0.02 0.12 -0.03 0.25 0.00 0.08 -0.04 0.00 -0.12 8 1 -0.02 0.14 -0.05 0.46 0.00 0.23 -0.15 -0.02 -0.18 9 6 0.02 0.12 0.03 0.25 0.00 0.08 -0.04 0.00 -0.12 10 1 0.02 0.14 0.05 0.46 0.00 0.23 -0.15 0.02 -0.18 11 1 0.00 0.09 0.06 0.08 -0.01 -0.12 0.20 0.03 0.08 12 1 0.00 0.09 -0.06 0.08 0.01 -0.12 0.20 -0.03 0.08 13 6 0.04 0.08 0.05 0.00 0.00 -0.11 -0.13 0.00 -0.04 14 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 -0.32 0.00 0.15 15 1 0.05 0.10 0.06 -0.01 0.00 -0.14 -0.19 0.01 -0.28 16 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 -0.13 0.00 -0.04 17 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 -0.32 0.00 0.15 18 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 -0.19 -0.01 -0.28 19 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 -0.03 0.01 -0.03 20 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 -0.03 -0.01 -0.03 21 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 0.04 0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 0.13 -0.01 0.00 0.07 10 11 12 A A A Frequencies -- 507.8234 539.4738 592.9140 Red. masses -- 4.7173 4.0283 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5671 0.8382 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 2 6 -0.11 0.05 -0.02 0.02 -0.03 -0.14 0.10 -0.04 -0.01 3 6 0.11 0.05 0.02 -0.02 -0.03 0.14 -0.11 -0.03 0.01 4 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 5 1 0.13 0.03 0.12 -0.10 0.05 -0.11 0.24 -0.04 0.23 6 1 -0.13 0.03 -0.12 0.10 0.05 0.11 -0.24 -0.04 -0.23 7 6 0.14 0.04 0.20 0.21 -0.14 0.00 -0.04 -0.06 -0.16 8 1 0.31 -0.03 0.37 0.45 -0.05 0.11 -0.18 0.04 -0.33 9 6 -0.14 0.04 -0.20 -0.21 -0.14 0.00 0.04 -0.06 0.16 10 1 -0.31 -0.03 -0.37 -0.45 -0.05 -0.11 0.18 0.04 0.33 11 1 -0.03 0.03 0.06 0.01 -0.05 -0.10 0.05 -0.02 -0.02 12 1 0.03 0.03 -0.06 -0.01 -0.05 0.10 -0.05 -0.02 0.02 13 6 0.02 -0.11 -0.05 -0.03 0.15 0.16 -0.01 0.06 0.04 14 1 -0.10 -0.10 0.06 -0.09 0.09 0.25 0.17 0.03 -0.11 15 1 -0.02 -0.10 -0.17 -0.08 0.09 0.12 0.05 0.08 0.25 16 6 -0.02 -0.11 0.05 0.03 0.15 -0.16 0.01 0.06 -0.04 17 1 0.10 -0.10 -0.06 0.09 0.09 -0.25 -0.17 0.03 0.11 18 1 0.02 -0.10 0.17 0.08 0.09 -0.12 -0.05 0.08 -0.25 19 8 -0.06 0.03 -0.06 0.01 0.01 0.01 -0.05 0.03 -0.06 20 8 0.06 0.03 0.06 -0.01 0.01 -0.01 0.05 0.03 0.06 21 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 23 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6407 707.3975 745.7504 Red. masses -- 5.4319 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8943 31.5990 1.8720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 2 6 0.02 0.31 0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 3 6 0.02 -0.31 0.02 0.01 0.05 0.01 0.01 0.01 0.01 4 6 -0.05 0.02 -0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 5 1 -0.20 0.00 -0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 6 1 -0.20 0.00 -0.14 -0.26 -0.06 -0.19 -0.14 0.22 0.04 7 6 0.14 0.03 -0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 8 1 0.03 -0.21 -0.08 0.31 -0.03 0.24 -0.27 0.07 -0.22 9 6 0.14 -0.03 -0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 10 1 0.03 0.21 -0.08 0.31 0.03 0.24 -0.27 -0.07 -0.22 11 1 0.04 -0.30 0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 12 1 0.04 0.30 0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 13 6 -0.05 -0.05 0.20 0.00 0.00 0.02 0.02 0.01 0.00 14 1 -0.14 0.11 0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 15 1 -0.09 0.04 -0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 16 6 -0.05 0.05 0.20 0.00 0.00 0.02 0.02 -0.01 0.00 17 1 -0.14 -0.11 0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 18 1 -0.09 -0.04 -0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 19 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 20 8 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 21 6 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 22 1 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 23 1 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 16 17 18 A A A Frequencies -- 782.8991 811.9919 834.9237 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7275 0.0034 19.2700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.08 0.07 0.02 0.08 -0.06 -0.05 2 6 -0.02 0.05 0.00 0.02 0.06 0.01 0.02 0.02 0.01 3 6 -0.02 -0.05 0.00 -0.02 0.06 -0.01 -0.02 0.02 -0.01 4 6 -0.01 -0.02 0.00 0.08 0.07 -0.02 -0.08 -0.06 0.05 5 1 0.37 -0.21 0.32 0.18 -0.05 0.21 -0.36 0.21 -0.42 6 1 0.36 0.21 0.32 -0.18 -0.05 -0.21 0.36 0.21 0.42 7 6 -0.03 0.00 -0.03 0.10 -0.04 0.02 0.06 -0.01 0.00 8 1 0.22 -0.09 0.21 -0.15 0.00 -0.17 -0.14 0.04 -0.18 9 6 -0.03 0.00 -0.03 -0.10 -0.04 -0.02 -0.06 -0.01 0.00 10 1 0.22 0.09 0.21 0.15 0.00 0.17 0.14 0.04 0.18 11 1 0.06 -0.03 0.08 0.47 0.14 0.25 0.17 0.05 0.10 12 1 0.06 0.03 0.08 -0.47 0.14 -0.25 -0.17 0.05 -0.10 13 6 -0.03 -0.03 -0.02 -0.03 -0.02 -0.03 -0.02 -0.01 -0.06 14 1 0.15 -0.12 -0.15 0.06 -0.03 -0.11 0.07 0.02 -0.15 15 1 0.07 0.09 0.16 0.00 -0.04 0.10 0.03 0.01 0.05 16 6 -0.03 0.03 -0.02 0.03 -0.02 0.03 0.02 -0.01 0.06 17 1 0.15 0.12 -0.15 -0.06 -0.03 0.11 -0.07 0.02 0.15 18 1 0.07 -0.09 0.16 0.00 -0.04 -0.10 -0.03 0.01 -0.05 19 8 0.01 0.03 0.00 -0.04 -0.05 0.03 0.00 0.01 0.01 20 8 0.01 -0.03 0.00 0.04 -0.05 -0.03 0.00 0.01 -0.01 21 6 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.03 0.00 22 1 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.06 0.00 23 1 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.08 0.00 19 20 21 A A A Frequencies -- 840.1729 855.6473 875.8203 Red. masses -- 2.2465 1.4309 3.2614 Frc consts -- 0.9343 0.6172 1.4739 IR Inten -- 0.0201 0.2012 20.3571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 2 6 0.03 -0.08 -0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 3 6 0.03 0.08 -0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 4 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 5 1 -0.04 0.04 -0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 6 1 -0.04 -0.04 -0.03 0.18 0.12 0.16 0.35 0.38 0.20 7 6 0.05 -0.01 -0.05 -0.02 -0.01 -0.04 -0.04 0.02 -0.03 8 1 0.03 0.02 -0.09 0.26 0.01 0.14 0.13 0.01 0.10 9 6 0.05 0.01 -0.05 -0.02 0.01 -0.04 0.04 0.02 0.03 10 1 0.03 -0.02 -0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 11 1 0.01 0.07 -0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 12 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 13 6 -0.11 0.14 0.10 0.05 0.06 0.08 0.02 0.01 -0.01 14 1 0.21 -0.15 -0.06 -0.22 0.31 0.21 0.00 0.03 0.00 15 1 0.08 0.41 0.35 -0.13 -0.18 -0.17 0.01 0.04 -0.05 16 6 -0.11 -0.14 0.10 0.05 -0.06 0.08 -0.02 0.01 0.01 17 1 0.21 0.15 -0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 18 1 0.08 -0.41 0.35 -0.13 0.18 -0.17 -0.01 0.04 0.05 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 21 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.8018 948.6682 961.8716 Red. masses -- 2.2214 3.1667 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6131 48.4336 1.5844 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.04 -0.01 0.03 0.00 -0.03 -0.03 2 6 0.02 0.12 0.09 0.00 0.03 0.02 -0.05 0.01 -0.06 3 6 -0.02 0.12 -0.09 0.00 0.03 -0.02 -0.05 -0.01 -0.06 4 6 -0.03 0.00 0.01 0.04 -0.01 -0.03 0.00 0.03 -0.03 5 1 -0.01 0.10 -0.11 -0.39 -0.20 0.06 0.12 -0.20 0.15 6 1 0.01 0.10 0.11 0.39 -0.20 -0.06 0.12 0.20 0.15 7 6 -0.04 -0.04 0.04 0.02 -0.01 0.04 0.03 0.03 0.04 8 1 -0.22 -0.24 0.07 -0.22 -0.03 -0.11 -0.24 0.10 -0.20 9 6 0.04 -0.04 -0.04 -0.02 -0.01 -0.04 0.03 -0.03 0.04 10 1 0.22 -0.24 -0.07 0.22 -0.03 0.11 -0.24 -0.10 -0.20 11 1 -0.05 0.11 -0.25 -0.06 0.02 -0.08 0.50 0.07 0.15 12 1 0.05 0.11 0.25 0.06 0.02 0.08 0.50 -0.07 0.15 13 6 -0.05 -0.04 0.14 -0.01 -0.01 0.04 0.00 0.04 0.02 14 1 -0.05 -0.20 0.21 0.00 -0.05 0.05 -0.02 0.15 -0.02 15 1 -0.09 -0.24 0.28 -0.02 -0.06 0.06 -0.03 -0.01 -0.01 16 6 0.05 -0.04 -0.14 0.01 -0.01 -0.04 0.00 -0.04 0.02 17 1 0.05 -0.20 -0.21 0.00 -0.05 -0.05 -0.02 -0.15 -0.02 18 1 0.09 -0.24 -0.28 0.02 -0.06 -0.06 -0.03 0.01 -0.01 19 8 -0.01 -0.04 0.01 -0.03 0.16 0.03 -0.01 -0.02 0.01 20 8 0.01 -0.04 -0.01 0.03 0.16 -0.03 -0.01 0.02 0.01 21 6 0.00 0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 0.01 22 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 0.01 23 1 0.00 0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.4975 1007.0702 1012.0921 Red. masses -- 1.7862 5.4123 1.7600 Frc consts -- 0.9750 3.2341 1.0622 IR Inten -- 12.9605 19.6832 7.3880 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.21 -0.06 -0.18 -0.02 0.02 -0.01 2 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 -0.05 0.09 -0.04 3 6 0.01 -0.10 0.02 0.02 0.03 0.04 0.05 0.09 0.04 4 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 0.02 0.02 0.01 5 1 0.07 0.04 0.01 0.15 -0.24 -0.08 0.08 -0.01 0.05 6 1 -0.07 0.04 -0.01 0.15 0.24 -0.08 -0.08 -0.01 -0.05 7 6 0.03 0.04 0.12 0.00 -0.01 -0.03 0.08 -0.06 -0.05 8 1 -0.51 0.13 -0.33 0.09 -0.01 0.04 -0.15 0.02 -0.27 9 6 -0.03 0.04 -0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 10 1 0.51 0.13 0.33 0.09 0.01 0.04 0.15 0.02 0.27 11 1 -0.13 -0.11 0.01 -0.23 0.00 -0.02 -0.49 0.00 -0.33 12 1 0.13 -0.11 -0.01 -0.23 0.00 -0.02 0.49 0.00 0.33 13 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 0.02 -0.03 -0.08 14 1 -0.06 0.08 0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 15 1 -0.02 0.06 -0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 16 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 17 1 0.06 0.08 -0.12 0.04 0.12 0.00 -0.01 -0.05 0.06 18 1 0.02 0.06 0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 19 8 0.00 -0.02 0.00 -0.05 -0.16 0.02 0.01 -0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 0.16 0.02 -0.01 -0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 22 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 23 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 28 29 30 A A A Frequencies -- 1022.2331 1053.6315 1071.1397 Red. masses -- 2.7684 1.9942 2.0401 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1916 5.9462 96.9547 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.03 -0.01 -0.03 -0.04 0.11 0.03 2 6 0.05 0.13 0.02 0.07 0.04 0.05 -0.03 0.00 -0.04 3 6 0.05 -0.13 0.02 -0.07 0.04 -0.05 -0.03 0.00 -0.04 4 6 0.01 -0.02 0.00 -0.03 -0.01 0.03 -0.04 -0.11 0.03 5 1 -0.01 0.13 -0.09 0.06 0.00 -0.03 0.29 0.50 -0.16 6 1 -0.01 -0.13 -0.09 -0.06 0.00 0.03 0.29 -0.50 -0.16 7 6 -0.11 0.11 0.07 0.03 -0.02 -0.06 0.01 -0.03 0.00 8 1 0.03 0.07 0.21 0.00 -0.01 -0.08 -0.05 -0.08 -0.01 9 6 -0.11 -0.11 0.07 -0.03 -0.02 0.06 0.01 0.03 0.00 10 1 0.03 -0.07 0.21 0.00 -0.01 0.08 -0.05 0.08 -0.01 11 1 0.15 -0.17 -0.33 0.13 0.07 0.06 0.14 0.03 0.08 12 1 0.15 0.17 -0.33 -0.13 0.07 -0.06 0.14 -0.03 0.08 13 6 0.03 0.15 -0.06 0.17 -0.01 0.01 -0.01 -0.01 0.02 14 1 0.03 0.17 -0.06 -0.25 0.05 0.38 0.00 0.12 -0.05 15 1 0.05 0.32 -0.23 -0.02 -0.13 -0.44 -0.03 -0.10 0.06 16 6 0.03 -0.15 -0.06 -0.17 -0.01 -0.01 -0.01 0.01 0.02 17 1 0.03 -0.17 -0.06 0.25 0.05 -0.38 0.00 -0.12 -0.05 18 1 0.05 -0.32 -0.23 0.02 -0.13 0.44 -0.03 0.10 0.06 19 8 0.01 0.00 -0.01 -0.02 0.01 0.01 0.08 0.00 -0.06 20 8 0.01 0.00 -0.01 0.02 0.01 -0.01 0.08 0.00 -0.06 21 6 -0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 0.13 22 1 -0.01 0.00 0.02 0.00 0.05 0.00 -0.09 0.00 0.11 23 1 -0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 0.11 31 32 33 A A A Frequencies -- 1095.2984 1111.4508 1158.1907 Red. masses -- 3.1548 1.7231 1.4831 Frc consts -- 2.2299 1.2541 1.1721 IR Inten -- 0.6391 0.6254 6.9876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.21 -0.01 0.01 0.00 0.02 0.01 -0.01 2 6 0.02 0.01 0.02 0.04 0.00 -0.06 0.00 0.00 0.00 3 6 -0.02 0.01 -0.02 0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.13 0.00 -0.21 -0.01 -0.01 0.00 0.02 -0.01 -0.01 5 1 -0.58 0.12 -0.04 0.03 0.03 0.00 0.02 0.01 -0.01 6 1 0.58 0.12 0.04 0.03 -0.03 0.00 0.02 -0.01 -0.01 7 6 0.02 -0.01 -0.01 -0.04 0.10 0.03 0.00 0.00 0.00 8 1 -0.01 -0.01 -0.02 0.13 0.47 -0.10 -0.01 -0.02 0.01 9 6 -0.02 -0.01 0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 10 1 0.01 -0.01 0.02 0.13 -0.47 -0.10 -0.01 0.02 0.01 11 1 0.04 0.03 0.01 0.10 -0.03 -0.31 0.02 0.00 -0.02 12 1 -0.04 0.03 -0.01 0.10 0.03 -0.31 0.02 0.00 -0.02 13 6 0.04 0.00 0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 14 1 -0.05 0.01 0.08 -0.03 -0.24 0.11 0.01 0.03 -0.02 15 1 -0.01 -0.05 -0.09 -0.01 -0.16 0.12 -0.01 -0.03 0.02 16 6 -0.04 0.00 -0.01 -0.02 0.11 0.05 0.00 0.00 0.00 17 1 0.05 0.01 -0.08 -0.03 0.24 0.11 0.01 -0.03 -0.02 18 1 0.01 -0.05 0.09 -0.01 0.16 0.12 -0.01 0.03 0.02 19 8 0.10 -0.04 -0.10 0.01 0.00 0.00 0.02 0.01 0.05 20 8 -0.10 -0.04 0.10 0.01 0.00 0.00 0.02 -0.01 0.05 21 6 0.00 0.12 0.00 -0.01 0.00 0.01 -0.12 0.00 -0.14 22 1 0.00 -0.19 0.00 -0.01 0.00 0.01 0.61 0.00 -0.29 23 1 0.00 -0.16 0.00 -0.01 0.00 0.01 -0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1184.5428 1184.7883 1206.1894 Red. masses -- 1.1410 1.1724 1.8401 Frc consts -- 0.9432 0.9696 1.5773 IR Inten -- 47.0467 0.0018 208.1842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 2 6 -0.02 0.00 0.01 -0.04 -0.04 0.05 -0.01 -0.01 0.00 3 6 -0.02 0.00 0.01 0.04 -0.04 -0.05 -0.01 0.01 0.00 4 6 -0.03 0.01 0.01 0.00 0.00 0.00 -0.06 0.05 0.05 5 1 0.00 -0.03 0.05 0.00 0.00 0.01 -0.31 -0.31 0.18 6 1 0.00 0.03 0.05 0.00 0.00 -0.01 -0.31 0.31 0.18 7 6 0.01 0.02 -0.01 0.02 0.03 -0.02 0.00 -0.01 0.00 8 1 0.17 0.38 -0.15 0.16 0.36 -0.15 -0.10 -0.23 0.09 9 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.00 0.01 0.00 10 1 0.17 -0.38 -0.15 -0.16 0.36 0.15 -0.10 0.23 0.09 11 1 -0.18 0.02 0.37 0.29 -0.05 -0.46 0.10 0.00 -0.18 12 1 -0.18 -0.02 0.37 -0.29 -0.05 0.46 0.10 0.00 -0.18 13 6 0.01 0.02 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 14 1 -0.02 -0.03 0.05 -0.01 -0.10 0.05 -0.07 -0.27 0.20 15 1 0.06 0.28 -0.19 -0.01 -0.06 0.04 0.02 0.01 -0.02 16 6 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 17 1 -0.02 0.03 0.05 0.01 -0.10 -0.05 -0.07 0.27 0.20 18 1 0.06 -0.28 -0.19 0.01 -0.06 -0.04 0.02 -0.01 -0.02 19 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 20 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 -0.08 21 6 -0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 0.06 22 1 0.05 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.03 23 1 -0.04 0.00 0.06 0.00 0.02 0.00 -0.09 0.00 0.09 37 38 39 A A A Frequencies -- 1208.1310 1236.3023 1298.8929 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.2903 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 2 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 4 6 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 5 1 -0.02 -0.03 0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 6 1 0.02 -0.03 -0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 8 1 0.00 -0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 10 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 11 1 -0.01 0.00 0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 12 1 0.01 0.00 -0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 13 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 14 1 0.00 0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 15 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 16 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 17 1 0.00 0.01 0.00 0.10 -0.41 -0.33 -0.04 0.51 0.21 18 1 0.00 -0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 19 8 0.02 0.01 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 20 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 23 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2810 1318.7109 1371.3536 Red. masses -- 1.2656 1.9468 1.3133 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0253 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.05 0.02 0.10 0.02 0.01 -0.03 3 6 0.00 0.00 0.00 -0.05 -0.02 0.10 -0.02 0.01 0.03 4 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 5 1 0.38 0.46 -0.23 0.16 0.08 -0.04 0.00 0.00 0.00 6 1 -0.38 0.46 0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.05 0.05 -0.05 0.02 0.04 -0.02 8 1 0.01 0.01 0.00 0.09 0.14 -0.09 -0.11 -0.24 0.09 9 6 0.00 0.00 0.00 0.05 -0.05 -0.05 -0.02 0.04 0.02 10 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 0.11 -0.24 -0.09 11 1 0.00 0.00 0.00 0.02 -0.02 0.02 0.17 0.01 -0.28 12 1 0.00 0.00 0.00 0.02 0.02 0.02 -0.17 0.01 0.28 13 6 0.00 0.00 0.01 0.01 0.12 -0.08 -0.02 -0.08 0.06 14 1 0.01 0.05 -0.03 -0.07 -0.23 0.17 0.08 0.24 -0.18 15 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 0.06 0.36 -0.27 16 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 0.02 -0.08 -0.06 17 1 -0.01 0.05 0.03 -0.07 0.23 0.17 -0.08 0.24 0.18 18 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 -0.06 0.36 0.27 19 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 0.03 0.00 43 44 45 A A A Frequencies -- 1403.4397 1453.8210 1464.5443 Red. masses -- 1.5891 2.5664 1.3329 Frc consts -- 1.8442 3.1959 1.6844 IR Inten -- 2.7742 81.0563 4.2214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.21 -0.01 -0.04 -0.03 0.03 2 6 -0.04 0.04 0.09 0.02 0.05 -0.08 0.00 0.00 0.00 3 6 0.04 0.04 -0.09 0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.07 -0.21 -0.01 0.04 -0.03 -0.03 5 1 -0.01 0.00 -0.01 -0.39 -0.15 0.17 0.10 0.14 -0.05 6 1 0.01 0.00 0.01 -0.39 0.15 0.17 -0.10 0.14 0.05 7 6 -0.01 -0.06 0.00 -0.03 -0.06 0.03 0.00 0.00 0.00 8 1 0.20 0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 0.01 9 6 0.01 -0.06 0.00 -0.03 0.06 0.03 0.00 0.00 0.00 10 1 -0.20 0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 -0.01 11 1 -0.21 0.05 0.30 -0.04 -0.03 0.27 0.01 0.00 0.00 12 1 0.21 0.05 -0.30 -0.04 0.03 0.27 -0.01 0.00 0.00 13 6 -0.03 -0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 14 1 0.07 0.16 -0.11 -0.02 -0.24 0.17 0.02 -0.02 -0.01 15 1 0.01 0.24 -0.16 -0.07 -0.20 0.11 -0.02 -0.05 0.00 16 6 0.03 -0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 17 1 -0.07 0.16 0.11 -0.02 0.24 0.17 -0.02 -0.02 0.01 18 1 -0.01 0.24 0.16 -0.07 0.20 0.11 0.02 -0.05 0.00 19 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 -0.03 20 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 0.03 21 6 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 -0.12 0.00 22 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 0.70 0.00 23 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 0.64 0.00 46 47 48 A A A Frequencies -- 1482.8120 1521.1436 1540.2786 Red. masses -- 1.9113 1.1015 1.2955 Frc consts -- 2.4761 1.5017 1.8109 IR Inten -- 17.0211 1.3329 6.2094 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 2 6 -0.09 0.00 0.12 0.01 0.01 -0.01 -0.02 -0.02 0.02 3 6 -0.09 0.00 0.12 -0.01 0.01 0.01 -0.02 0.02 0.02 4 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 5 1 -0.11 -0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 0.05 6 1 -0.11 0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 0.05 7 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 0.02 0.06 -0.02 8 1 0.20 0.23 -0.18 0.02 0.06 -0.01 -0.03 -0.05 0.02 9 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 0.02 -0.06 -0.02 10 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 -0.03 0.05 0.02 11 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 0.02 -0.03 12 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 -0.02 -0.03 13 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 0.01 -0.04 -0.05 14 1 0.06 0.05 -0.10 -0.36 0.25 0.21 -0.35 0.26 0.18 15 1 0.01 0.09 -0.17 0.23 0.26 0.37 0.23 0.26 0.34 16 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 0.01 0.04 -0.05 17 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 -0.35 -0.26 0.18 18 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 0.23 -0.26 0.34 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 -0.02 23 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 -0.08 49 50 51 A A A Frequencies -- 1559.5856 1583.0412 1601.7206 Red. masses -- 2.9913 1.0960 3.6476 Frc consts -- 4.2867 1.6183 5.5136 IR Inten -- 8.0766 7.1231 1.9657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 2 6 -0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 3 6 -0.05 0.08 0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 4 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.09 -0.06 0.14 0.00 0.00 0.01 0.02 0.00 0.01 6 1 -0.09 0.06 0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 7 6 0.07 0.22 -0.05 0.00 0.00 0.00 0.16 0.12 -0.16 8 1 -0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 9 6 0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 0.16 10 1 -0.15 0.21 0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 11 1 -0.06 0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 12 1 -0.06 -0.09 0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 13 6 -0.01 -0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 14 1 0.28 -0.08 -0.22 -0.04 0.03 0.03 -0.11 0.06 0.09 15 1 -0.14 -0.07 -0.37 0.03 0.04 0.03 0.04 0.01 0.23 16 6 -0.01 0.01 0.03 0.00 0.01 0.00 0.02 0.00 -0.03 17 1 0.28 0.08 -0.22 -0.04 -0.03 0.03 0.11 0.06 -0.09 18 1 -0.14 0.07 -0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 19 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 21 6 0.01 0.00 -0.01 0.06 0.00 -0.06 0.00 0.00 0.00 22 1 -0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 23 1 0.00 0.00 0.04 -0.09 0.00 0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4119 3020.9176 3036.3346 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6744 5.8095 IR Inten -- 20.5766 106.5996 72.4725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 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 0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 6 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 14 1 -0.46 -0.22 -0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 15 1 0.12 -0.04 -0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 16 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 17 1 0.46 -0.22 0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 18 1 -0.12 -0.04 0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 23 1 0.00 0.00 0.00 -0.52 0.00 -0.11 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2410 3069.1075 3087.3756 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5498 7.6592 35.9153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 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 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 12 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 13 6 0.00 0.00 0.00 -0.06 0.02 0.01 -0.06 0.02 0.00 14 1 0.00 0.00 0.00 0.07 0.04 0.08 0.12 0.07 0.14 15 1 -0.06 0.02 0.02 0.62 -0.25 -0.18 0.60 -0.24 -0.18 16 6 0.00 0.00 0.00 0.06 0.02 -0.01 -0.06 -0.02 0.00 17 1 0.00 0.00 0.00 -0.07 0.04 -0.08 0.12 -0.07 0.14 18 1 -0.06 -0.02 0.02 -0.62 -0.25 0.18 0.60 0.24 -0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 23 1 -0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 58 59 60 A A A Frequencies -- 3153.4881 3159.2506 3171.8828 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9161 5.7988 49.5619 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 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 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 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 8 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 -0.25 0.25 0.36 9 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 10 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 11 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 12 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 0.05 0.49 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 15 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 18 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3185.8058 3290.9154 3307.6538 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7673 0.0857 1.5875 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 2 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 5 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.18 0.43 0.53 6 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.43 0.53 7 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.871291782.046861902.36758 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 -0.00001 Z 0.01599 0.00001 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91004 1.01273 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.2 (Joules/Mol) 121.69914 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.47 194.45 248.97 287.86 (Kelvin) 351.43 400.51 531.86 730.64 776.18 853.07 856.99 1017.79 1072.97 1126.42 1168.27 1201.27 1208.82 1231.08 1260.11 1330.58 1364.92 1383.92 1384.82 1448.95 1456.17 1470.76 1515.94 1541.13 1575.89 1599.13 1666.38 1704.29 1704.64 1735.44 1738.23 1778.76 1868.81 1880.88 1897.33 1973.07 2019.23 2091.72 2107.15 2133.43 2188.58 2216.11 2243.89 2277.64 2304.52 4341.38 4346.42 4368.60 4404.44 4415.76 4442.04 4537.16 4545.45 4563.63 4583.66 4734.89 4758.97 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159505 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.077 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.559 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 Vibration 3 0.613 1.918 2.871 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429334D-73 -73.367204 -168.934231 Total V=0 0.689893D+16 15.838781 36.470142 Vib (Bot) 0.909027D-87 -87.041423 -200.420283 Vib (Bot) 1 0.208356D+01 0.318807 0.734080 Vib (Bot) 2 0.165544D+01 0.218914 0.504069 Vib (Bot) 3 0.150644D+01 0.177952 0.409751 Vib (Bot) 4 0.116346D+01 0.065751 0.151396 Vib (Bot) 5 0.996582D+00 -0.001487 -0.003424 Vib (Bot) 6 0.801200D+00 -0.096259 -0.221645 Vib (Bot) 7 0.691257D+00 -0.160361 -0.369244 Vib (Bot) 8 0.492621D+00 -0.307487 -0.708016 Vib (Bot) 9 0.321388D+00 -0.492970 -1.135105 Vib (Bot) 10 0.293830D+00 -0.531903 -1.224753 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371705 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379077 Vib (V=0) 0.146071D+03 2.164563 4.984090 Vib (V=0) 1 0.264272D+01 0.422051 0.971808 Vib (V=0) 2 0.222930D+01 0.348169 0.801690 Vib (V=0) 3 0.208725D+01 0.319575 0.735848 Vib (V=0) 4 0.176635D+01 0.247076 0.568913 Vib (V=0) 5 0.161498D+01 0.208167 0.479321 Vib (V=0) 6 0.144442D+01 0.159692 0.367705 Vib (V=0) 7 0.135313D+01 0.131340 0.302423 Vib (V=0) 8 0.120191D+01 0.079871 0.183910 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107995D+01 0.033402 0.076910 Vib (V=0) 11 0.106067D+01 0.025580 0.058901 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640678D+06 5.806640 13.370282 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000225 -0.000000224 -0.000000168 2 6 -0.000000704 0.000000491 0.000000087 3 6 0.000000679 0.000000470 0.000000147 4 6 0.000000255 0.000000319 -0.000000186 5 1 0.000000395 -0.000000093 -0.000000049 6 1 0.000000334 -0.000000001 -0.000000216 7 6 0.000000204 0.000000242 0.000000233 8 1 0.000000262 -0.000000024 0.000000480 9 6 0.000000074 -0.000000258 0.000000336 10 1 0.000000263 -0.000000037 0.000000380 11 1 -0.000000033 0.000000030 0.000000083 12 1 0.000000088 -0.000000012 0.000000239 13 6 -0.000000254 -0.000000399 0.000000179 14 1 -0.000000391 0.000000060 0.000000217 15 1 -0.000000243 0.000000003 -0.000000114 16 6 -0.000000075 -0.000000386 0.000000091 17 1 -0.000000349 0.000000075 0.000000224 18 1 -0.000000382 -0.000000066 0.000000027 19 8 0.000000197 -0.000000069 -0.000000263 20 8 -0.000000180 0.000000060 -0.000000288 21 6 -0.000000105 -0.000000155 -0.000000415 22 1 -0.000000233 0.000000033 -0.000000406 23 1 -0.000000029 -0.000000059 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000704 RMS 0.000000272 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000330 RMS 0.000000073 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06812 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16306 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30785 0.32287 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35566 0.36576 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D63 1 0.56539 0.56536 -0.16959 0.16959 0.14496 D21 D11 D13 R2 D50 1 -0.14495 -0.11839 0.11839 -0.11436 -0.11054 Angle between quadratic step and forces= 68.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001227 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 4.37596 0.00000 0.00000 -0.00006 -0.00006 4.37590 R2 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R3 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R4 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R5 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R8 4.37583 0.00000 0.00000 0.00006 0.00006 4.37589 R9 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R12 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.63221 0.00000 0.00000 0.00000 0.00000 2.63220 R14 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R15 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R18 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R19 2.94454 0.00000 0.00000 0.00000 0.00000 2.94454 R20 4.44114 0.00000 0.00000 0.00002 0.00002 4.44116 R21 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R22 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R23 4.44116 0.00000 0.00000 0.00000 0.00000 4.44116 R24 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A1 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A2 1.54413 0.00000 0.00000 0.00001 0.00001 1.54413 A3 1.86558 0.00000 0.00000 0.00000 0.00000 1.86557 A4 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A5 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A6 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A7 1.72732 0.00000 0.00000 0.00001 0.00001 1.72734 A8 1.73924 0.00000 0.00000 -0.00001 -0.00001 1.73924 A9 1.63577 0.00000 0.00000 0.00002 0.00002 1.63578 A10 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A11 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A12 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A13 1.72735 0.00000 0.00000 -0.00001 -0.00001 1.72734 A14 1.73923 0.00000 0.00000 0.00001 0.00001 1.73924 A15 1.63580 0.00000 0.00000 -0.00002 -0.00002 1.63578 A16 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A17 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A18 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A19 1.86431 0.00000 0.00000 -0.00001 -0.00001 1.86429 A20 2.21853 0.00000 0.00000 0.00001 0.00001 2.21853 A21 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A22 1.54415 0.00000 0.00000 -0.00001 -0.00001 1.54414 A23 1.86557 0.00000 0.00000 0.00000 0.00000 1.86557 A24 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A25 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A26 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A27 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A28 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0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A51 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05553 0.00000 0.00000 0.00000 0.00000 1.05553 A54 1.82399 0.00000 0.00000 -0.00001 -0.00001 1.82398 A55 1.82398 0.00000 0.00000 0.00000 0.00000 1.82398 D1 -0.98651 0.00000 0.00000 -0.00001 -0.00001 -0.98652 D2 -3.11375 0.00000 0.00000 -0.00001 -0.00001 -3.11376 D3 1.13275 0.00000 0.00000 -0.00001 -0.00001 1.13274 D4 1.25622 0.00000 0.00000 -0.00001 -0.00001 1.25621 D5 -0.87102 0.00000 0.00000 -0.00001 -0.00001 -0.87103 D6 -2.90770 0.00000 0.00000 -0.00001 -0.00001 -2.90771 D7 -3.02079 0.00000 0.00000 -0.00001 -0.00001 -3.02080 D8 1.13515 0.00000 0.00000 -0.00001 -0.00001 1.13514 D9 -0.90153 0.00000 0.00000 -0.00001 -0.00001 -0.90154 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 1.76580 0.00000 0.00000 -0.00001 -0.00001 1.76578 D12 -2.00976 0.00000 0.00000 0.00001 0.00001 -2.00976 D13 -1.76577 0.00000 0.00000 -0.00001 -0.00001 -1.76578 D14 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D15 2.50766 0.00000 0.00000 -0.00001 -0.00001 2.50765 D16 2.00975 0.00000 0.00000 0.00001 0.00001 2.00976 D17 -2.50763 0.00000 0.00000 -0.00001 -0.00001 -2.50764 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 1.91000 0.00000 0.00000 0.00001 0.00001 1.91001 D20 -0.09892 0.00000 0.00000 0.00000 0.00000 -0.09892 D21 -2.69581 0.00000 0.00000 0.00001 0.00001 -2.69580 D22 -1.75994 0.00000 0.00000 0.00002 0.00002 -1.75993 D23 1.13882 0.00000 0.00000 0.00001 0.00001 1.13883 D24 0.09752 0.00000 0.00000 0.00001 0.00001 0.09754 D25 2.99629 0.00000 0.00000 0.00001 0.00001 2.99630 D26 2.78351 0.00000 0.00000 -0.00001 -0.00001 2.78350 D27 -0.60091 0.00000 0.00000 -0.00002 -0.00002 -0.60093 D28 -1.22219 0.00000 0.00000 0.00001 0.00001 -1.22219 D29 2.95581 0.00000 0.00000 0.00001 0.00001 2.95582 D30 0.95863 0.00000 0.00000 0.00001 0.00001 0.95864 D31 0.56918 0.00000 0.00000 0.00003 0.00003 0.56921 D32 -1.53600 0.00000 0.00000 0.00003 0.00003 -1.53598 D33 2.75001 0.00000 0.00000 0.00003 0.00003 2.75003 D34 -3.01201 0.00000 0.00000 0.00000 0.00000 -3.01200 D35 1.16599 0.00000 0.00000 0.00001 0.00001 1.16600 D36 -0.83118 0.00000 0.00000 0.00001 0.00001 -0.83118 D37 0.98653 0.00000 0.00000 -0.00001 -0.00001 0.98652 D38 -1.25621 0.00000 0.00000 -0.00001 -0.00001 -1.25621 D39 3.02081 0.00000 0.00000 -0.00001 -0.00001 3.02080 D40 3.11377 0.00000 0.00000 -0.00001 -0.00001 3.11376 D41 0.87103 0.00000 0.00000 -0.00001 -0.00001 0.87103 D42 -1.13513 0.00000 0.00000 -0.00001 -0.00001 -1.13514 D43 -1.13273 0.00000 0.00000 -0.00001 -0.00001 -1.13274 D44 2.90772 0.00000 0.00000 -0.00001 -0.00001 2.90771 D45 0.90155 0.00000 0.00000 -0.00001 -0.00001 0.90154 D46 -1.13884 0.00000 0.00000 0.00001 0.00001 -1.13883 D47 1.75991 0.00000 0.00000 0.00002 0.00002 1.75993 D48 -2.99630 0.00000 0.00000 0.00001 0.00001 -2.99630 D49 -0.09755 0.00000 0.00000 0.00001 0.00001 -0.09754 D50 0.60094 0.00000 0.00000 -0.00002 -0.00002 0.60093 D51 -2.78349 0.00000 0.00000 -0.00001 -0.00001 -2.78350 D52 -2.95582 0.00000 0.00000 0.00001 0.00001 -2.95582 D53 -0.95865 0.00000 0.00000 0.00001 0.00001 -0.95864 D54 1.22218 0.00000 0.00000 0.00001 0.00001 1.22219 D55 1.53594 0.00000 0.00000 0.00003 0.00003 1.53597 D56 -2.75006 0.00000 0.00000 0.00003 0.00003 -2.75003 D57 -0.56924 0.00000 0.00000 0.00003 0.00003 -0.56921 D58 -1.16601 0.00000 0.00000 0.00001 0.00001 -1.16600 D59 0.83117 0.00000 0.00000 0.00001 0.00001 0.83118 D60 3.01200 0.00000 0.00000 0.00001 0.00001 3.01200 D61 0.09893 0.00000 0.00000 -0.00001 -0.00001 0.09893 D62 -1.91001 0.00000 0.00000 0.00000 0.00000 -1.91001 D63 2.69578 0.00000 0.00000 0.00001 0.00001 2.69580 D64 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D65 -2.90003 0.00000 0.00000 0.00000 0.00000 -2.90002 D66 2.90002 0.00000 0.00000 0.00000 0.00000 2.90002 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 1.77121 0.00000 0.00000 0.00003 0.00003 1.77124 D69 -2.49226 0.00000 0.00000 0.00003 0.00003 -2.49223 D70 -0.42035 0.00000 0.00000 0.00003 0.00003 -0.42032 D71 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D72 2.08922 0.00000 0.00000 -0.00003 -0.00003 2.08918 D73 -2.15996 0.00000 0.00000 -0.00003 -0.00003 -2.15999 D74 -2.08915 0.00000 0.00000 -0.00004 -0.00004 -2.08918 D75 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D76 2.03405 0.00000 0.00000 -0.00004 -0.00004 2.03401 D77 2.16003 0.00000 0.00000 -0.00003 -0.00003 2.15999 D78 -2.03397 0.00000 0.00000 -0.00004 -0.00004 -2.03401 D79 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D80 0.45444 0.00000 0.00000 -0.00001 -0.00001 0.45443 D81 -1.26775 0.00000 0.00000 -0.00002 -0.00002 -1.26777 D82 -1.77127 0.00000 0.00000 0.00003 0.00003 -1.77124 D83 0.42029 0.00000 0.00000 0.00003 0.00003 0.42032 D84 2.49220 0.00000 0.00000 0.00003 0.00003 2.49223 D85 -0.45441 0.00000 0.00000 -0.00001 -0.00001 -0.45443 D86 1.26779 0.00000 0.00000 -0.00002 -0.00002 1.26777 D87 0.15839 0.00000 0.00000 0.00000 0.00000 0.15839 D88 -1.92720 0.00000 0.00000 0.00000 0.00000 -1.92720 D89 2.24092 0.00000 0.00000 0.00000 0.00000 2.24092 D90 -0.15839 0.00000 0.00000 0.00001 0.00001 -0.15839 D91 1.92719 0.00000 0.00000 0.00001 0.00001 1.92720 D92 -2.24092 0.00000 0.00000 0.00000 0.00000 -2.24092 D93 1.57646 0.00000 0.00000 0.00000 0.00000 1.57646 D94 0.48232 0.00000 0.00000 0.00000 0.00000 0.48232 D95 -0.48232 0.00000 0.00000 0.00000 0.00000 -0.48232 D96 -1.57646 0.00000 0.00000 0.00000 0.00000 -1.57646 D97 -2.59452 0.00000 0.00000 0.00000 0.00000 -2.59452 D98 2.59452 0.00000 0.00000 0.00000 0.00000 2.59452 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000061 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-3.553809D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3157 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0773 -DE/DX = 0.0 ! ! R4 R(1,19) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3866 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R8 R(3,4) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3866 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0773 -DE/DX = 0.0 ! ! R13 R(4,20) 1.3929 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0883 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4078 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0883 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0989 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0955 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(15,22) 2.3502 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0989 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0955 -DE/DX = 0.0 ! ! R23 R(18,22) 2.3502 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 106.8155 -DE/DX = 0.0 ! ! A2 A(2,1,5) 88.4719 -DE/DX = 0.0 ! ! A3 A(2,1,19) 106.8897 -DE/DX = 0.0 ! ! A4 A(4,1,5) 127.1129 -DE/DX = 0.0 ! ! A5 A(4,1,19) 108.9927 -DE/DX = 0.0 ! ! A6 A(5,1,19) 114.2778 -DE/DX = 0.0 ! ! A7 A(1,2,7) 98.9684 -DE/DX = 0.0 ! ! A8 A(1,2,12) 99.6513 -DE/DX = 0.0 ! ! A9 A(1,2,16) 93.7225 -DE/DX = 0.0 ! ! A10 A(7,2,12) 119.2219 -DE/DX = 0.0 ! ! A11 A(7,2,16) 120.2513 -DE/DX = 0.0 ! ! A12 A(12,2,16) 115.5336 -DE/DX = 0.0 ! ! A13 A(4,3,9) 98.9697 -DE/DX = 0.0 ! ! A14 A(4,3,11) 99.6506 -DE/DX = 0.0 ! ! A15 A(4,3,13) 93.7246 -DE/DX = 0.0 ! ! A16 A(9,3,11) 119.2217 -DE/DX = 0.0 ! ! A17 A(9,3,13) 120.2507 -DE/DX = 0.0 ! ! A18 A(11,3,13) 115.5333 -DE/DX = 0.0 ! ! A19 A(1,4,3) 106.8169 -DE/DX = 0.0 ! ! A20 A(1,4,6) 127.1122 -DE/DX = 0.0 ! ! A21 A(1,4,20) 108.9924 -DE/DX = 0.0 ! ! A22 A(3,4,6) 88.4731 -DE/DX = 0.0 ! ! A23 A(3,4,20) 106.8892 -DE/DX = 0.0 ! ! A24 A(6,4,20) 114.2773 -DE/DX = 0.0 ! ! A25 A(2,7,8) 120.2857 -DE/DX = 0.0 ! ! A26 A(2,7,9) 118.4541 -DE/DX = 0.0 ! ! A27 A(8,7,9) 119.7788 -DE/DX = 0.0 ! ! A28 A(3,9,7) 118.4537 -DE/DX = 0.0 ! ! A29 A(3,9,10) 120.2858 -DE/DX = 0.0 ! ! A30 A(7,9,10) 119.7788 -DE/DX = 0.0 ! ! A31 A(3,13,14) 107.6854 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.4921 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7303 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6691 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.2791 -DE/DX = 0.0 ! ! A36 A(15,13,16) 111.6653 -DE/DX = 0.0 ! ! A37 A(13,15,22) 123.5112 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7304 -DE/DX = 0.0 ! ! A39 A(2,16,17) 107.6857 -DE/DX = 0.0 ! ! A40 A(2,16,18) 109.4919 -DE/DX = 0.0 ! ! A41 A(13,16,17) 109.2792 -DE/DX = 0.0 ! ! A42 A(13,16,18) 111.6653 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.669 -DE/DX = 0.0 ! ! A44 A(16,18,22) 123.5113 -DE/DX = 0.0 ! ! A45 A(1,19,21) 106.8819 -DE/DX = 0.0 ! ! A46 A(4,20,21) 106.8819 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3905 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8867 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7873 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8869 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7874 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0605 -DE/DX = 0.0 ! ! A53 A(15,22,18) 60.4775 -DE/DX = 0.0 ! ! A54 A(15,22,21) 104.507 -DE/DX = 0.0 ! ! A55 A(18,22,21) 104.5063 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -56.5228 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -178.4047 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 64.9018 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 71.9763 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -49.9057 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -166.5992 -DE/DX = 0.0 ! ! D7 D(19,1,2,7) -173.0787 -DE/DX = 0.0 ! ! D8 D(19,1,2,12) 65.0394 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) -51.6541 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0004 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 101.1728 -DE/DX = 0.0 ! ! D12 D(2,1,4,20) -115.151 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -101.1712 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0021 -DE/DX = 0.0 ! ! D15 D(5,1,4,20) 143.6782 -DE/DX = 0.0 ! ! D16 D(19,1,4,3) 115.1502 -DE/DX = 0.0 ! ! D17 D(19,1,4,6) -143.6765 -DE/DX = 0.0 ! ! D18 D(19,1,4,20) -0.0004 -DE/DX = 0.0 ! ! D19 D(2,1,19,21) 109.4349 -DE/DX = 0.0 ! ! D20 D(4,1,19,21) -5.6678 -DE/DX = 0.0 ! ! D21 D(5,1,19,21) -154.4585 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -100.8374 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) 65.2497 -DE/DX = 0.0 ! ! D24 D(12,2,7,8) 5.5876 -DE/DX = 0.0 ! ! D25 D(12,2,7,9) 171.6746 -DE/DX = 0.0 ! ! D26 D(16,2,7,8) 159.4834 -DE/DX = 0.0 ! ! D27 D(16,2,7,9) -34.4296 -DE/DX = 0.0 ! ! D28 D(1,2,16,13) -70.0265 -DE/DX = 0.0 ! ! D29 D(1,2,16,17) 169.3553 -DE/DX = 0.0 ! ! D30 D(1,2,16,18) 54.9256 -DE/DX = 0.0 ! ! D31 D(7,2,16,13) 32.6116 -DE/DX = 0.0 ! ! D32 D(7,2,16,17) -88.0066 -DE/DX = 0.0 ! ! D33 D(7,2,16,18) 157.5637 -DE/DX = 0.0 ! ! D34 D(12,2,16,13) -172.5753 -DE/DX = 0.0 ! ! D35 D(12,2,16,17) 66.8065 -DE/DX = 0.0 ! ! D36 D(12,2,16,18) -47.6232 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) 56.5238 -DE/DX = 0.0 ! ! D38 D(9,3,4,6) -71.9753 -DE/DX = 0.0 ! ! D39 D(9,3,4,20) 173.0798 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) 178.4057 -DE/DX = 0.0 ! ! D41 D(11,3,4,6) 49.9066 -DE/DX = 0.0 ! ! D42 D(11,3,4,20) -65.0383 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -64.9008 -DE/DX = 0.0 ! ! D44 D(13,3,4,6) 166.6001 -DE/DX = 0.0 ! ! D45 D(13,3,4,20) 51.6552 -DE/DX = 0.0 ! ! D46 D(4,3,9,7) -65.2508 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) 100.8355 -DE/DX = 0.0 ! ! D48 D(11,3,9,7) -171.6756 -DE/DX = 0.0 ! ! D49 D(11,3,9,10) -5.5892 -DE/DX = 0.0 ! ! D50 D(13,3,9,7) 34.4315 -DE/DX = 0.0 ! ! D51 D(13,3,9,10) -159.4822 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -169.3562 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) -54.9264 -DE/DX = 0.0 ! ! D54 D(4,3,13,16) 70.0258 -DE/DX = 0.0 ! ! D55 D(9,3,13,14) 88.0031 -DE/DX = 0.0 ! ! D56 D(9,3,13,15) -157.5671 -DE/DX = 0.0 ! ! D57 D(9,3,13,16) -32.6149 -DE/DX = 0.0 ! ! D58 D(11,3,13,14) -66.8073 -DE/DX = 0.0 ! ! D59 D(11,3,13,15) 47.6225 -DE/DX = 0.0 ! ! D60 D(11,3,13,16) 172.5747 -DE/DX = 0.0 ! ! D61 D(1,4,20,21) 5.6685 -DE/DX = 0.0 ! ! D62 D(3,4,20,21) -109.4354 -DE/DX = 0.0 ! ! D63 D(6,4,20,21) 154.457 -DE/DX = 0.0 ! ! D64 D(2,7,9,3) -0.0006 -DE/DX = 0.0 ! ! D65 D(2,7,9,10) -166.1594 -DE/DX = 0.0 ! ! D66 D(8,7,9,3) 166.1588 -DE/DX = 0.0 ! ! D67 D(8,7,9,10) 0.0001 -DE/DX = 0.0 ! ! D68 D(3,13,15,22) 101.4829 -DE/DX = 0.0 ! ! D69 D(14,13,15,22) -142.7962 -DE/DX = 0.0 ! ! D70 D(16,13,15,22) -24.0841 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0019 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 119.7034 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -123.7564 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -119.6993 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0022 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5424 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 123.7604 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5381 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0021 -DE/DX = 0.0 ! ! D80 D(13,15,22,18) 26.0376 -DE/DX = 0.0 ! ! D81 D(13,15,22,21) -72.6366 -DE/DX = 0.0 ! ! D82 D(2,16,18,22) -101.4863 -DE/DX = 0.0 ! ! D83 D(13,16,18,22) 24.0806 -DE/DX = 0.0 ! ! D84 D(17,16,18,22) 142.7928 -DE/DX = 0.0 ! ! D85 D(16,18,22,15) -26.0361 -DE/DX = 0.0 ! ! D86 D(16,18,22,21) 72.6393 -DE/DX = 0.0 ! ! D87 D(1,19,21,20) 9.0751 -DE/DX = 0.0 ! ! D88 D(1,19,21,22) -110.4205 -DE/DX = 0.0 ! ! D89 D(1,19,21,23) 128.3951 -DE/DX = 0.0 ! ! D90 D(4,20,21,19) -9.0753 -DE/DX = 0.0 ! ! D91 D(4,20,21,22) 110.4201 -DE/DX = 0.0 ! ! D92 D(4,20,21,23) -128.3953 -DE/DX = 0.0 ! ! D93 D(19,21,22,15) 90.3246 -DE/DX = 0.0 ! ! D94 D(19,21,22,18) 27.6348 -DE/DX = 0.0 ! ! D95 D(20,21,22,15) -27.6346 -DE/DX = 0.0 ! ! D96 D(20,21,22,18) -90.3245 -DE/DX = 0.0 ! ! D97 D(23,21,22,15) -148.6551 -DE/DX = 0.0 ! ! 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FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 40 minutes 14.1 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Mar 13 19:15:37 2018.