Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023224/Gau-26817.inp" -scrdir="/home/scan-user-1/run/10023224/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26818. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 24-Nov-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3100457.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 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 -2.40417 0. 0.41861 C -0.75851 -0.69461 -0.97097 C -0.75851 0.69461 -0.97097 H -2.20017 -0.00001 1.49817 H -0.50623 -1.34461 -1.79217 H -0.50624 1.34461 -1.79217 H -3.48756 0. 0.24006 O -1.81586 1.14793 -0.18567 O -1.81586 -1.14792 -0.18569 C 0.79232 -0.7791 1.41669 C 0.79233 0.77908 1.4167 C 1.19404 1.36453 0.07824 C 2.10964 0.70388 -0.72668 C 2.10965 -0.70387 -0.72668 C 1.19406 -1.36453 0.07824 H 1.50752 -1.14192 2.16796 H -0.18107 1.18353 1.71527 H 1.08865 2.4447 -0.0123 H 2.64931 1.2444 -1.50192 H 2.64932 -1.24438 -1.50193 H 1.08868 -2.4447 -0.01231 H -0.18108 -1.18354 1.71524 H 1.50755 1.1419 2.16794 Add virtual bond connecting atoms C12 and C3 Dist= 4.38D+00. Add virtual bond connecting atoms C15 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms H17 and H4 Dist= 4.44D+00. Add virtual bond connecting atoms H22 and H4 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.098 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4244 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4244 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.3156 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.3156 calculate D2E/DX2 analytically ! ! R12 R(4,17) 2.3505 calculate D2E/DX2 analytically ! ! R13 R(4,22) 2.3504 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.5151 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(10,22) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.5151 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.0955 calculate D2E/DX2 analytically ! ! R20 R(11,23) 1.0989 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3866 calculate D2E/DX2 analytically ! ! R22 R(12,18) 1.0891 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.4078 calculate D2E/DX2 analytically ! ! R24 R(13,19) 1.0883 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.3866 calculate D2E/DX2 analytically ! ! R26 R(14,20) 1.0883 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0597 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.887 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.8872 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7874 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7871 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3909 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.1124 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9927 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 106.8162 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 114.2782 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 88.4739 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 106.8869 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.1119 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9927 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 106.8164 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 114.2783 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 88.4747 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 106.8862 calculate D2E/DX2 analytically ! ! A19 A(1,4,17) 104.4926 calculate D2E/DX2 analytically ! ! A20 A(1,4,22) 104.4924 calculate D2E/DX2 analytically ! ! A21 A(17,4,22) 60.4683 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 106.8832 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 106.8833 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 112.7304 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 109.2794 calculate D2E/DX2 analytically ! ! A26 A(11,10,22) 111.6647 calculate D2E/DX2 analytically ! ! A27 A(15,10,16) 107.6859 calculate D2E/DX2 analytically ! ! A28 A(15,10,22) 109.4921 calculate D2E/DX2 analytically ! ! A29 A(16,10,22) 105.6689 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 112.7307 calculate D2E/DX2 analytically ! ! A31 A(10,11,17) 111.6646 calculate D2E/DX2 analytically ! ! A32 A(10,11,23) 109.2793 calculate D2E/DX2 analytically ! ! A33 A(12,11,17) 109.4923 calculate D2E/DX2 analytically ! ! A34 A(12,11,23) 107.6851 calculate D2E/DX2 analytically ! ! A35 A(17,11,23) 105.6694 calculate D2E/DX2 analytically ! ! A36 A(3,12,11) 93.7221 calculate D2E/DX2 analytically ! ! A37 A(3,12,13) 98.9707 calculate D2E/DX2 analytically ! ! A38 A(3,12,18) 99.6528 calculate D2E/DX2 analytically ! ! A39 A(11,12,13) 120.2506 calculate D2E/DX2 analytically ! ! A40 A(11,12,18) 115.5325 calculate D2E/DX2 analytically ! ! A41 A(13,12,18) 119.2223 calculate D2E/DX2 analytically ! ! A42 A(12,13,14) 118.4539 calculate D2E/DX2 analytically ! ! A43 A(12,13,19) 120.2859 calculate D2E/DX2 analytically ! ! A44 A(14,13,19) 119.7792 calculate D2E/DX2 analytically ! ! A45 A(13,14,15) 118.4541 calculate D2E/DX2 analytically ! ! A46 A(13,14,20) 119.7792 calculate D2E/DX2 analytically ! ! A47 A(15,14,20) 120.2859 calculate D2E/DX2 analytically ! ! A48 A(2,15,10) 93.7214 calculate D2E/DX2 analytically ! ! A49 A(2,15,14) 98.9702 calculate D2E/DX2 analytically ! ! A50 A(2,15,21) 99.6529 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.251 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 115.5328 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 119.222 calculate D2E/DX2 analytically ! ! A54 A(4,17,11) 123.5166 calculate D2E/DX2 analytically ! ! A55 A(4,22,10) 123.5177 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,17) -148.6619 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,22) 148.6623 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,17) -27.6419 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,22) -90.3177 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,17) 90.3182 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,22) 27.6425 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 110.4397 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -128.3766 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -9.0567 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -110.4392 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 128.3772 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 9.0571 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0011 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) 143.6792 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,12) -101.1738 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) -143.6775 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) 0.0007 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,12) 115.1477 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,6) 101.1748 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,8) -115.1471 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -5.6572 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) -154.4476 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,1) 109.4448 calculate D2E/DX2 analytically ! ! D25 D(3,2,15,10) 64.9019 calculate D2E/DX2 analytically ! ! D26 D(3,2,15,14) -56.5224 calculate D2E/DX2 analytically ! ! D27 D(3,2,15,21) -178.4054 calculate D2E/DX2 analytically ! ! D28 D(5,2,15,10) -166.5987 calculate D2E/DX2 analytically ! ! D29 D(5,2,15,14) 71.9769 calculate D2E/DX2 analytically ! ! D30 D(5,2,15,21) -49.906 calculate D2E/DX2 analytically ! ! D31 D(9,2,15,10) -51.653 calculate D2E/DX2 analytically ! ! D32 D(9,2,15,14) -173.0773 calculate D2E/DX2 analytically ! ! D33 D(9,2,15,21) 65.0397 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 5.6562 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) 154.446 calculate D2E/DX2 analytically ! ! D36 D(12,3,8,1) -109.4458 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,11) -64.9015 calculate D2E/DX2 analytically ! ! D38 D(2,3,12,13) 56.5226 calculate D2E/DX2 analytically ! ! D39 D(2,3,12,18) 178.406 calculate D2E/DX2 analytically ! ! D40 D(6,3,12,11) 166.5992 calculate D2E/DX2 analytically ! ! D41 D(6,3,12,13) -71.9767 calculate D2E/DX2 analytically ! ! D42 D(6,3,12,18) 49.9067 calculate D2E/DX2 analytically ! ! D43 D(8,3,12,11) 51.6532 calculate D2E/DX2 analytically ! ! D44 D(8,3,12,13) 173.0773 calculate D2E/DX2 analytically ! ! D45 D(8,3,12,18) -65.0393 calculate D2E/DX2 analytically ! ! D46 D(1,4,17,11) -72.6285 calculate D2E/DX2 analytically ! ! D47 D(22,4,17,11) 26.0356 calculate D2E/DX2 analytically ! ! D48 D(1,4,22,10) 72.6297 calculate D2E/DX2 analytically ! ! D49 D(17,4,22,10) -26.0348 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) 0.0011 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) 123.7596 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,23) -119.7 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,12) 119.703 calculate D2E/DX2 analytically ! ! D54 D(16,10,11,17) -116.5384 calculate D2E/DX2 analytically ! ! D55 D(16,10,11,23) 0.002 calculate D2E/DX2 analytically ! ! D56 D(22,10,11,12) -123.757 calculate D2E/DX2 analytically ! ! D57 D(22,10,11,17) 0.0015 calculate D2E/DX2 analytically ! ! D58 D(22,10,11,23) 116.5419 calculate D2E/DX2 analytically ! ! D59 D(11,10,15,2) -70.0273 calculate D2E/DX2 analytically ! ! D60 D(11,10,15,14) 32.6121 calculate D2E/DX2 analytically ! ! D61 D(11,10,15,21) -172.5771 calculate D2E/DX2 analytically ! ! D62 D(16,10,15,2) 169.3541 calculate D2E/DX2 analytically ! ! D63 D(16,10,15,14) -88.0066 calculate D2E/DX2 analytically ! ! D64 D(16,10,15,21) 66.8042 calculate D2E/DX2 analytically ! ! D65 D(22,10,15,2) 54.9242 calculate D2E/DX2 analytically ! ! D66 D(22,10,15,14) 157.5636 calculate D2E/DX2 analytically ! ! D67 D(22,10,15,21) -47.6256 calculate D2E/DX2 analytically ! ! D68 D(11,10,22,4) 24.081 calculate D2E/DX2 analytically ! ! D69 D(15,10,22,4) -101.4856 calculate D2E/DX2 analytically ! ! D70 D(16,10,22,4) 142.7931 calculate D2E/DX2 analytically ! ! D71 D(10,11,12,3) 70.0264 calculate D2E/DX2 analytically ! ! D72 D(10,11,12,13) -32.6139 calculate D2E/DX2 analytically ! ! D73 D(10,11,12,18) 172.5765 calculate D2E/DX2 analytically ! ! D74 D(17,11,12,3) -54.9254 calculate D2E/DX2 analytically ! ! D75 D(17,11,12,13) -157.5657 calculate D2E/DX2 analytically ! ! D76 D(17,11,12,18) 47.6247 calculate D2E/DX2 analytically ! ! D77 D(23,11,12,3) -169.3554 calculate D2E/DX2 analytically ! ! D78 D(23,11,12,13) 88.0042 calculate D2E/DX2 analytically ! ! D79 D(23,11,12,18) -66.8054 calculate D2E/DX2 analytically ! ! D80 D(10,11,17,4) -24.0829 calculate D2E/DX2 analytically ! ! D81 D(12,11,17,4) 101.4842 calculate D2E/DX2 analytically ! ! D82 D(23,11,17,4) -142.7951 calculate D2E/DX2 analytically ! ! D83 D(3,12,13,14) -65.2492 calculate D2E/DX2 analytically ! ! D84 D(3,12,13,19) 100.8403 calculate D2E/DX2 analytically ! ! D85 D(11,12,13,14) 34.4308 calculate D2E/DX2 analytically ! ! D86 D(11,12,13,19) -159.4798 calculate D2E/DX2 analytically ! ! D87 D(18,12,13,14) -171.6775 calculate D2E/DX2 analytically ! ! D88 D(18,12,13,19) -5.588 calculate D2E/DX2 analytically ! ! D89 D(12,13,14,15) -0.0004 calculate D2E/DX2 analytically ! ! D90 D(12,13,14,20) 166.1616 calculate D2E/DX2 analytically ! ! D91 D(19,13,14,15) -166.1622 calculate D2E/DX2 analytically ! ! D92 D(19,13,14,20) -0.0002 calculate D2E/DX2 analytically ! ! D93 D(13,14,15,2) 65.2491 calculate D2E/DX2 analytically ! ! D94 D(13,14,15,10) -34.4298 calculate D2E/DX2 analytically ! ! D95 D(13,14,15,21) 171.6771 calculate D2E/DX2 analytically ! ! D96 D(20,14,15,2) -100.8405 calculate D2E/DX2 analytically ! ! D97 D(20,14,15,10) 159.4806 calculate D2E/DX2 analytically ! ! D98 D(20,14,15,21) 5.5874 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404171 -0.000002 0.418612 2 6 0 -0.758510 -0.694607 -0.970974 3 6 0 -0.758510 0.694611 -0.970969 4 1 0 -2.200172 -0.000011 1.498173 5 1 0 -0.506228 -1.344608 -1.792172 6 1 0 -0.506242 1.344611 -1.792172 7 1 0 -3.487557 0.000001 0.240055 8 8 0 -1.815855 1.147925 -0.185669 9 8 0 -1.815862 -1.147924 -0.185691 10 6 0 0.792322 -0.779095 1.416692 11 6 0 0.792326 0.779082 1.416696 12 6 0 1.194038 1.364528 0.078237 13 6 0 2.109643 0.703884 -0.726677 14 6 0 2.109649 -0.703870 -0.726680 15 6 0 1.194056 -1.364529 0.078236 16 1 0 1.507518 -1.141924 2.167959 17 1 0 -0.181069 1.183530 1.715270 18 1 0 1.088649 2.444700 -0.012295 19 1 0 2.649308 1.244402 -1.501917 20 1 0 2.649317 -1.244379 -1.501925 21 1 0 1.088677 -2.444701 -0.012311 22 1 0 -0.181082 -1.183541 1.715238 23 1 0 1.507550 1.141901 2.167941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263101 0.000000 3 C 2.263100 1.389218 0.000000 4 H 1.098666 2.942370 2.942372 0.000000 5 H 3.209006 1.077271 2.212789 3.937481 0.000000 6 H 3.209001 2.212785 1.077271 3.937484 2.689219 7 H 1.098002 3.065415 3.065413 1.800061 3.850486 8 O 1.424432 2.264863 1.392899 2.073832 3.241712 9 O 1.424435 1.392896 2.264860 2.073836 2.081972 10 C 3.438127 2.848362 3.205903 3.093320 3.507541 11 C 3.438130 3.205904 2.848363 3.093326 4.061174 12 C 3.863276 3.025446 2.315613 3.924136 3.705233 13 C 4.709741 3.200275 2.878553 4.901013 3.489180 14 C 4.709745 2.878559 3.200275 4.901015 2.896313 15 C 3.863292 2.315632 3.025459 3.924145 2.527803 16 H 4.434581 3.897163 4.284929 3.936946 4.447347 17 H 2.832711 3.328174 2.790763 2.350463 4.335823 18 H 4.285095 3.766472 2.719166 4.367433 4.480006 19 H 5.547488 3.956625 3.492478 5.836657 4.092020 20 H 5.547493 3.492484 3.956625 5.836659 3.170450 21 H 4.285118 2.719184 3.766484 4.367448 2.630937 22 H 2.832689 2.790737 3.328151 2.350444 3.526129 23 H 4.434598 4.284924 3.897160 3.936973 5.091220 6 7 8 9 10 6 H 0.000000 7 H 3.850476 0.000000 8 O 2.081976 2.072090 0.000000 9 O 3.241700 2.072090 2.295849 0.000000 10 C 4.061183 4.506532 3.617120 3.083227 0.000000 11 C 3.507554 4.506534 3.083217 3.617132 1.558177 12 C 2.527801 4.879083 3.029194 3.929576 2.558898 13 C 2.896319 5.723519 3.987405 4.373951 2.920375 14 C 3.489188 5.723524 4.373948 3.987416 2.516953 15 C 3.705250 4.879101 3.929585 3.029221 1.515120 16 H 5.091240 5.474631 4.672021 4.072414 1.098887 17 H 3.526164 3.809181 2.507461 3.423723 2.211003 18 H 2.630938 5.194410 3.185565 4.623116 3.538738 19 H 3.170455 6.499547 4.656125 5.233872 4.007645 20 H 4.092025 6.499554 5.233871 4.656136 3.490451 21 H 4.480018 5.194437 4.623129 3.185599 2.214525 22 H 4.335805 3.809162 3.423692 2.507450 1.095546 23 H 4.447353 5.474648 4.072412 4.672039 2.183152 11 12 13 14 15 11 C 0.000000 12 C 1.515121 0.000000 13 C 2.516948 1.386604 0.000000 14 C 2.920368 2.400938 1.407754 0.000000 15 C 2.558892 2.729057 2.400941 1.386604 0.000000 16 H 2.183154 3.278339 3.485467 2.988877 2.124795 17 H 1.095547 2.145590 3.382385 3.843538 3.326177 18 H 2.214522 1.089070 2.140843 3.386190 3.811762 19 H 3.490445 2.151541 1.088299 2.165176 3.379521 20 H 4.007638 3.379518 2.165176 1.088300 2.151541 21 H 3.538737 3.811761 3.386189 2.140841 1.089071 22 H 2.211004 3.326166 3.843533 3.382380 2.145585 23 H 1.098887 2.124786 2.988844 3.485430 3.278313 16 17 18 19 20 16 H 0.000000 17 H 2.909294 0.000000 18 H 4.218155 2.487411 0.000000 19 H 4.523961 4.285444 2.468875 0.000000 20 H 3.844769 4.925055 4.273638 2.488781 0.000000 21 H 2.574147 4.214362 4.889401 4.273637 2.468870 22 H 1.748730 2.367071 4.214347 4.925048 4.285440 23 H 2.283825 1.748736 2.574139 3.844733 4.523923 21 22 23 21 H 0.000000 22 H 2.487416 0.000000 23 H 4.218136 2.909312 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404171 0.000002 0.418612 2 6 0 0.758510 0.694607 -0.970974 3 6 0 0.758510 -0.694611 -0.970969 4 1 0 2.200172 0.000011 1.498173 5 1 0 0.506228 1.344608 -1.792172 6 1 0 0.506242 -1.344611 -1.792172 7 1 0 3.487557 -0.000001 0.240055 8 8 0 1.815855 -1.147925 -0.185669 9 8 0 1.815862 1.147924 -0.185691 10 6 0 -0.792322 0.779095 1.416692 11 6 0 -0.792326 -0.779082 1.416696 12 6 0 -1.194038 -1.364528 0.078237 13 6 0 -2.109643 -0.703884 -0.726677 14 6 0 -2.109649 0.703870 -0.726680 15 6 0 -1.194056 1.364529 0.078236 16 1 0 -1.507518 1.141924 2.167959 17 1 0 0.181069 -1.183530 1.715270 18 1 0 -1.088649 -2.444700 -0.012295 19 1 0 -2.649308 -1.244402 -1.501917 20 1 0 -2.649317 1.244379 -1.501925 21 1 0 -1.088677 2.444701 -0.012311 22 1 0 0.181082 1.183541 1.715238 23 1 0 -1.507550 -1.141901 2.167941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100737 1.0127362 0.9486741 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.543224559217 0.000003274860 0.791061989849 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.543224559217 0.000003274860 0.791061989849 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.543224559217 0.000003274860 0.791061989849 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.543224559217 0.000003274860 0.791061989849 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.433376114090 1.312616856562 -1.834874988243 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.433376114090 1.312616856562 -1.834874988243 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.433376114090 1.312616856562 -1.834874988243 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.433376114090 1.312616856562 -1.834874988243 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.433375809201 -1.312624702313 -1.834865539613 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.433375809201 -1.312624702313 -1.834865539613 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.433375809201 -1.312624702313 -1.834865539613 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.433375809201 -1.312624702313 -1.834865539613 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.157722317837 0.000020327166 2.831136623593 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.157722317837 0.000020327166 2.831136623593 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.956632368487 2.540940788032 -3.386714309117 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.956632368487 2.540940788032 -3.386714309117 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.956658234457 -2.540946633324 -3.386714309117 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.956658234457 -2.540946633324 -3.386714309117 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.590527395419 -0.000002632087 0.453638160739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.590527395419 -0.000002632087 0.453638160739 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.431468187690 -2.169264246569 -0.350863607458 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.431468187690 -2.169264246569 -0.350863607458 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.431468187690 -2.169264246569 -0.350863607458 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.431468187690 -2.169264246569 -0.350863607458 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.431481919637 2.169261605889 -0.350905181433 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.431481919637 2.169261605889 -0.350905181433 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.431481919637 2.169261605889 -0.350905181433 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.431481919637 2.169261605889 -0.350905181433 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.497271625483 1.472276378435 2.677159848559 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.497271625483 1.472276378435 2.677159848559 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.497271625483 1.472276378435 2.677159848559 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.497271625483 1.472276378435 2.677159848559 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.497279526357 -1.472251418125 2.677167407464 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.497279526357 -1.472251418125 2.677167407464 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.497279526357 -1.472251418125 2.677167407464 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.497279526357 -1.472251418125 2.677167407464 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.256405319137 -2.578583935556 0.147846457368 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -2.256405319137 -2.578583935556 0.147846457368 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -2.256405319137 -2.578583935556 0.147846457368 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.256405319137 -2.578583935556 0.147846457368 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -3.986647870048 -1.330147503276 -1.373220563158 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -3.986647870048 -1.330147503276 -1.373220563158 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -3.986647870048 -1.330147503276 -1.373220563158 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -3.986647870048 -1.330147503276 -1.373220563158 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -3.986658899448 1.330122019199 -1.373226232336 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -3.986658899448 1.330122019199 -1.373226232336 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -3.986658899448 1.330122019199 -1.373226232336 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -3.986658899448 1.330122019199 -1.373226232336 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -2.256438735268 2.578586395482 0.147844567642 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -2.256438735268 2.578586395482 0.147844567642 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -2.256438735268 2.578586395482 0.147844567642 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -2.256438735268 2.578586395482 0.147844567642 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -2.848796117189 2.157923978466 4.096848731234 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -2.848796117189 2.157923978466 4.096848731234 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 0.342170354000 -2.236547586747 3.241390497864 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 0.342170354000 -2.236547586747 3.241390497864 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -2.057249208781 -4.619813215097 -0.023234228895 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -2.057249208781 -4.619813215097 -0.023234228895 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -5.006467042178 -2.351578374732 -2.838211850416 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -5.006467042178 -2.351578374732 -2.838211850416 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -5.006483503506 2.351536119999 -2.838226968225 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -5.006483503506 2.351536119999 -2.838226968225 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -2.057301048048 4.619815628767 -0.023264464513 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -2.057301048048 4.619815628767 -0.023264464513 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.342195439935 2.236568340345 3.241330026628 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 0.342195439935 2.236568340345 3.241330026628 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.848857089651 -2.157879806964 4.096814716163 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -2.848857089651 -2.157879806964 4.096814716163 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 650.5327478616 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) = -500.488668996 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.50D-01 2.20D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.80D-02 5.66D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 6.24D-04 4.16D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.63D-06 2.12D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.93D-09 8.85D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.97D-12 2.70D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.30D-15 6.26D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18944 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66108 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87777 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16023 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54539 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 2 2S 0.00003 0.00035 0.04864 -0.00058 0.00000 3 2PX -0.00001 -0.00016 -0.00077 -0.00008 0.00000 4 2PY 0.00042 -0.00003 0.00000 0.00000 -0.00008 5 2PZ -0.00002 -0.00021 -0.00067 -0.00010 0.00000 6 3S -0.00021 -0.00285 -0.01350 0.00274 0.00000 7 3PX 0.00003 0.00043 0.00060 -0.00136 0.00000 8 3PY -0.00113 0.00008 0.00000 0.00000 -0.00025 9 3PZ 0.00004 0.00058 -0.00001 -0.00099 0.00000 10 4XX 0.00001 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00003 0.00039 -0.00875 0.00003 0.00000 12 4ZZ 0.00001 0.00010 -0.00878 0.00002 0.00000 13 4XY -0.00013 0.00001 0.00000 0.00000 -0.00002 14 4XZ 0.00001 0.00009 0.00006 0.00025 0.00000 15 4YZ -0.00017 0.00001 0.00000 0.00000 -0.00003 16 2 C 1S 0.00001 0.00000 -0.00012 0.70199 0.70242 17 2S 0.00019 0.00024 -0.00038 0.03460 0.03561 18 2PX 0.00022 0.00014 0.00006 0.00041 0.00036 19 2PY 0.00010 0.00011 0.00014 0.00024 -0.00010 20 2PZ 0.00018 0.00011 0.00002 0.00060 0.00067 21 3S -0.00188 -0.00126 0.00089 -0.00716 -0.01899 22 3PX -0.00104 -0.00038 0.00066 0.00005 -0.00024 23 3PY -0.00045 -0.00046 -0.00057 -0.00047 0.00480 24 3PZ -0.00094 -0.00024 0.00080 -0.00080 -0.00264 25 4XX 0.00011 0.00005 0.00007 -0.00639 -0.00611 26 4YY 0.00015 -0.00002 -0.00003 -0.00645 -0.00590 27 4ZZ 0.00007 0.00001 -0.00003 -0.00635 -0.00604 28 4XY 0.00004 0.00007 -0.00004 0.00009 -0.00002 29 4XZ 0.00006 0.00003 0.00018 0.00019 0.00019 30 4YZ 0.00003 0.00006 0.00000 -0.00007 -0.00001 31 3 C 1S -0.00001 0.00000 -0.00012 0.70208 -0.70233 32 2S -0.00015 0.00027 -0.00038 0.03460 -0.03560 33 2PX -0.00020 0.00017 0.00006 0.00041 -0.00036 34 2PY 0.00008 -0.00013 -0.00014 -0.00024 -0.00010 35 2PZ -0.00016 0.00013 0.00002 0.00060 -0.00067 36 3S 0.00167 -0.00152 0.00089 -0.00716 0.01899 37 3PX 0.00097 -0.00053 0.00066 0.00005 0.00024 38 3PY -0.00038 0.00052 0.00057 0.00047 0.00480 39 3PZ 0.00089 -0.00038 0.00080 -0.00080 0.00264 40 4XX -0.00010 0.00007 0.00007 -0.00639 0.00611 41 4YY -0.00015 0.00001 -0.00003 -0.00645 0.00589 42 4ZZ -0.00006 0.00002 -0.00003 -0.00635 0.00604 43 4XY 0.00003 -0.00007 0.00004 -0.00009 -0.00002 44 4XZ -0.00006 0.00004 0.00018 0.00019 -0.00019 45 4YZ 0.00002 -0.00007 0.00000 0.00007 -0.00001 46 4 H 1S 0.00001 0.00011 -0.00007 -0.00013 0.00000 47 2S 0.00001 0.00017 0.00276 -0.00005 0.00000 48 5 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 49 2S -0.00005 0.00011 0.00039 0.00139 0.00070 50 6 H 1S -0.00003 0.00011 0.00006 -0.00026 0.00012 51 2S 0.00006 0.00010 0.00039 0.00139 -0.00070 52 7 H 1S 0.00001 0.00018 -0.00018 -0.00007 0.00000 53 2S 0.00001 0.00013 0.00240 0.00015 0.00000 54 8 O 1S -0.64842 0.75167 -0.00007 -0.00003 0.00014 55 2S -0.01676 0.01953 0.00001 0.00009 0.00035 56 2PX 0.00017 -0.00020 -0.00009 0.00008 -0.00006 57 2PY -0.00059 0.00065 0.00000 0.00004 0.00003 58 2PZ 0.00008 -0.00006 -0.00006 0.00006 -0.00002 59 3S -0.00877 0.00987 0.00114 0.00000 -0.00352 60 3PX 0.00031 -0.00020 0.00053 -0.00028 0.00045 61 3PY -0.00018 0.00035 -0.00039 -0.00072 -0.00031 62 3PZ 0.00010 -0.00011 0.00039 -0.00014 -0.00008 63 4XX 0.00539 -0.00621 -0.00010 -0.00015 0.00038 64 4YY 0.00539 -0.00631 -0.00050 -0.00004 0.00038 65 4ZZ 0.00539 -0.00622 -0.00002 -0.00008 0.00034 66 4XY 0.00001 0.00000 -0.00016 0.00009 -0.00017 67 4XZ 0.00001 -0.00004 -0.00020 -0.00032 0.00037 68 4YZ 0.00001 -0.00001 -0.00020 0.00004 -0.00013 69 9 O 1S 0.75166 0.64843 -0.00007 -0.00003 -0.00014 70 2S 0.01944 0.01686 0.00001 0.00009 -0.00035 71 2PX -0.00020 -0.00017 -0.00009 0.00008 0.00006 72 2PY -0.00068 -0.00056 0.00000 -0.00004 0.00003 73 2PZ -0.00008 -0.00005 -0.00006 0.00006 0.00002 74 3S 0.01012 0.00848 0.00114 0.00000 0.00352 75 3PX -0.00034 -0.00015 0.00053 -0.00028 -0.00045 76 3PY -0.00023 -0.00032 0.00039 0.00072 -0.00031 77 3PZ -0.00012 -0.00010 0.00039 -0.00014 0.00008 78 4XX -0.00624 -0.00535 -0.00010 -0.00015 -0.00038 79 4YY -0.00626 -0.00545 -0.00050 -0.00004 -0.00038 80 4ZZ -0.00624 -0.00536 -0.00002 -0.00008 -0.00034 81 4XY 0.00001 0.00000 0.00016 -0.00009 -0.00017 82 4XZ -0.00002 -0.00004 -0.00020 -0.00032 -0.00037 83 4YZ 0.00001 0.00001 0.00020 -0.00004 -0.00013 84 10 C 1S 0.00001 -0.00001 -0.00002 -0.00010 -0.00014 85 2S 0.00002 -0.00005 -0.00005 -0.00012 -0.00029 86 2PX 0.00003 0.00000 -0.00006 -0.00013 -0.00015 87 2PY -0.00001 0.00001 0.00004 0.00004 -0.00001 88 2PZ -0.00003 -0.00002 0.00000 0.00020 0.00028 89 3S -0.00034 0.00036 0.00051 -0.00023 0.00029 90 3PX 0.00005 0.00011 0.00002 0.00054 0.00141 91 3PY 0.00019 0.00007 0.00001 -0.00019 -0.00084 92 3PZ 0.00046 0.00005 -0.00041 -0.00027 -0.00056 93 4XX 0.00003 0.00000 -0.00003 -0.00006 -0.00011 94 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 95 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 96 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 97 4XZ -0.00003 -0.00001 0.00003 0.00001 0.00003 98 4YZ -0.00001 0.00000 -0.00001 -0.00004 0.00003 99 11 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 100 2S -0.00003 -0.00005 -0.00005 -0.00012 0.00029 101 2PX -0.00003 0.00000 -0.00006 -0.00013 0.00015 102 2PY -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 103 2PZ 0.00002 -0.00002 0.00000 0.00020 -0.00028 104 3S 0.00039 0.00030 0.00051 -0.00023 -0.00029 105 3PX -0.00003 0.00012 0.00002 0.00054 -0.00141 106 3PY 0.00018 -0.00009 -0.00001 0.00019 -0.00084 107 3PZ -0.00044 0.00012 -0.00041 -0.00027 0.00056 108 4XX -0.00003 0.00000 -0.00003 -0.00006 0.00011 109 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 110 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 111 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 112 4XZ 0.00003 -0.00001 0.00003 0.00001 -0.00003 113 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 114 12 C 1S 0.00002 -0.00001 0.00004 -0.00011 0.00022 115 2S 0.00012 -0.00009 0.00012 -0.00041 0.00085 116 2PX 0.00000 0.00002 0.00003 -0.00010 0.00008 117 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 118 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 119 3S -0.00101 0.00055 -0.00079 0.00148 -0.00369 120 3PX -0.00002 -0.00013 -0.00019 0.00090 -0.00076 121 3PY -0.00045 0.00018 -0.00067 0.00037 -0.00137 122 3PZ -0.00003 -0.00023 -0.00037 0.00000 0.00002 123 4XX -0.00002 0.00002 0.00004 -0.00005 0.00013 124 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 125 4ZZ 0.00002 0.00000 0.00003 -0.00013 0.00020 126 4XY 0.00001 -0.00002 -0.00002 0.00007 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0.00361 0.11394 0.15893 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.70992 3 2PX 0.73000 4 2PY 0.53059 5 2PZ 0.72494 6 3S 0.45533 7 3PX 0.24763 8 3PY 0.09849 9 3PZ 0.23702 10 4XX 0.01406 11 4YY 0.00335 12 4ZZ 0.01373 13 4XY 0.01769 14 4XZ 0.00681 15 4YZ 0.01936 16 2 C 1S 1.99219 17 2S 0.70394 18 2PX 0.59317 19 2PY 0.75709 20 2PZ 0.65429 21 3S 0.49498 22 3PX 0.25387 23 3PY 0.17399 24 3PZ 0.26762 25 4XX -0.00743 26 4YY 0.00527 27 4ZZ -0.00003 28 4XY 0.01112 29 4XZ 0.01091 30 4YZ 0.01425 31 3 C 1S 1.99219 32 2S 0.70394 33 2PX 0.59317 34 2PY 0.75709 35 2PZ 0.65429 36 3S 0.49498 37 3PX 0.25387 38 3PY 0.17399 39 3PZ 0.26761 40 4XX -0.00743 41 4YY 0.00527 42 4ZZ -0.00003 43 4XY 0.01112 44 4XZ 0.01091 45 4YZ 0.01425 46 4 H 1S 0.54161 47 2S 0.31783 48 5 H 1S 0.52970 49 2S 0.30213 50 6 H 1S 0.52970 51 2S 0.30213 52 7 H 1S 0.54013 53 2S 0.30934 54 8 O 1S 1.99234 55 2S 0.89932 56 2PX 0.93696 57 2PY 0.96356 58 2PZ 1.01237 59 3S 1.00625 60 3PX 0.52121 61 3PY 0.55960 62 3PZ 0.56879 63 4XX 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4XZ 0.00662 128 4YZ 0.00631 129 13 C 1S 1.99191 130 2S 0.70501 131 2PX 0.64895 132 2PY 0.74795 133 2PZ 0.68315 134 3S 0.50002 135 3PX 0.32197 136 3PY 0.20203 137 3PZ 0.30110 138 4XX -0.01176 139 4YY 0.00155 140 4ZZ -0.00528 141 4XY 0.00869 142 4XZ 0.00540 143 4YZ 0.00997 144 14 C 1S 1.99191 145 2S 0.70501 146 2PX 0.64895 147 2PY 0.74795 148 2PZ 0.68315 149 3S 0.50002 150 3PX 0.32197 151 3PY 0.20203 152 3PZ 0.30110 153 4XX -0.01176 154 4YY 0.00155 155 4ZZ -0.00528 156 4XY 0.00869 157 4XZ 0.00540 158 4YZ 0.00997 159 15 C 1S 1.99262 160 2S 0.70383 161 2PX 0.61236 162 2PY 0.72535 163 2PZ 0.68244 164 3S 0.59619 165 3PX 0.32768 166 3PY 0.24311 167 3PZ 0.25795 168 4XX -0.01515 169 4YY 0.01157 170 4ZZ -0.00535 171 4XY 0.00395 172 4XZ 0.00662 173 4YZ 0.00631 174 16 H 1S 0.52953 175 2S 0.32409 176 17 H 1S 0.53199 177 2S 0.32147 178 18 H 1S 0.53359 179 2S 0.34361 180 19 H 1S 0.53307 181 2S 0.35110 182 20 H 1S 0.53307 183 2S 0.35110 184 21 H 1S 0.53359 185 2S 0.34361 186 22 H 1S 0.53199 187 2S 0.32147 188 23 H 1S 0.52953 189 2S 0.32409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669056 -0.058175 -0.058175 0.360626 0.005649 0.005649 2 C -0.058175 4.923715 0.490226 0.004887 0.381029 -0.042179 3 C -0.058175 0.490226 4.923718 0.004887 -0.042178 0.381030 4 H 0.360626 0.004887 0.004887 0.665515 -0.000394 -0.000394 5 H 0.005649 0.381029 -0.042178 -0.000394 0.540699 -0.000191 6 H 0.005649 -0.042179 0.381030 -0.000394 -0.000191 0.540700 7 H 0.366220 0.003982 0.003982 -0.072755 0.000081 0.000081 8 O 0.255654 -0.039175 0.230645 -0.050937 0.002500 -0.036733 9 O 0.255654 0.230647 -0.039175 -0.050936 -0.036733 0.002500 10 C -0.000447 -0.004119 -0.014420 0.000522 0.000461 0.000286 11 C -0.000447 -0.014421 -0.004120 0.000522 0.000286 0.000461 12 C 0.000261 -0.006324 0.109657 0.000714 0.001041 -0.018627 13 C -0.000126 -0.022835 -0.016895 -0.000062 0.002106 -0.004214 14 C -0.000126 -0.016894 -0.022834 -0.000062 -0.004214 0.002106 15 C 0.000261 0.109654 -0.006324 0.000714 -0.018627 0.001041 16 H -0.000014 0.002064 0.000341 0.000088 -0.000059 0.000003 17 H -0.000292 0.000553 -0.010508 -0.001803 -0.000050 0.000522 18 H -0.000038 0.001100 -0.008902 0.000009 -0.000034 -0.000380 19 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 20 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 21 H -0.000038 -0.008902 0.001099 0.000009 -0.000380 -0.000034 22 H -0.000292 -0.010509 0.000553 -0.001803 0.000522 -0.000050 23 H -0.000014 0.000341 0.002064 0.000088 0.000003 -0.000059 7 8 9 10 11 12 1 C 0.366220 0.255654 0.255654 -0.000447 -0.000447 0.000261 2 C 0.003982 -0.039175 0.230647 -0.004119 -0.014421 -0.006324 3 C 0.003982 0.230645 -0.039175 -0.014420 -0.004120 0.109657 4 H -0.072755 -0.050937 -0.050936 0.000522 0.000522 0.000714 5 H 0.000081 0.002500 -0.036733 0.000461 0.000286 0.001041 6 H 0.000081 -0.036733 0.002500 0.000286 0.000461 -0.018627 7 H 0.618324 -0.035476 -0.035476 0.000065 0.000065 -0.000074 8 O -0.035476 8.190568 -0.042485 0.000320 -0.004498 -0.010797 9 O -0.035476 -0.042485 8.190565 -0.004499 0.000320 -0.000388 10 C 0.000065 0.000320 -0.004499 5.060583 0.333678 -0.033023 11 C 0.000065 -0.004498 0.000320 0.333678 5.060584 0.374476 12 C -0.000074 -0.010797 -0.000388 -0.033023 0.374476 4.999268 13 C 0.000006 0.000580 0.000474 -0.031231 -0.023519 0.553419 14 C 0.000006 0.000474 0.000580 -0.023519 -0.031231 -0.043943 15 C -0.000074 -0.000388 -0.010796 0.374477 -0.033024 -0.022710 16 H -0.000002 -0.000028 0.000029 0.375820 -0.034061 0.002384 17 H 0.000259 0.013080 0.000124 -0.027675 0.352747 -0.033815 18 H 0.000000 0.000523 -0.000011 0.005215 -0.051200 0.361913 19 H 0.000000 -0.000014 0.000001 -0.000156 0.005698 -0.052127 20 H 0.000000 0.000001 -0.000014 0.005698 -0.000156 0.006077 21 H 0.000000 -0.000011 0.000523 -0.051200 0.005215 0.000137 22 H 0.000259 0.000124 0.013081 0.352746 -0.027674 0.001388 23 H -0.000002 0.000029 -0.000028 -0.034060 0.375820 -0.039435 13 14 15 16 17 18 1 C -0.000126 -0.000126 0.000261 -0.000014 -0.000292 -0.000038 2 C -0.022835 -0.016894 0.109654 0.002064 0.000553 0.001100 3 C -0.016895 -0.022834 -0.006324 0.000341 -0.010508 -0.008902 4 H -0.000062 -0.000062 0.000714 0.000088 -0.001803 0.000009 5 H 0.002106 -0.004214 -0.018627 -0.000059 -0.000050 -0.000034 6 H -0.004214 0.002106 0.001041 0.000003 0.000522 -0.000380 7 H 0.000006 0.000006 -0.000074 -0.000002 0.000259 0.000000 8 O 0.000580 0.000474 -0.000388 -0.000028 0.013080 0.000523 9 O 0.000474 0.000580 -0.010796 0.000029 0.000124 -0.000011 10 C -0.031231 -0.023519 0.374477 0.375820 -0.027675 0.005215 11 C -0.023519 -0.031231 -0.033024 -0.034061 0.352747 -0.051200 12 C 0.553419 -0.043943 -0.022710 0.002384 -0.033815 0.361913 13 C 4.906233 0.509926 -0.043944 0.001688 0.003493 -0.042416 14 C 0.509926 4.906227 0.553423 -0.005863 0.001074 0.007379 15 C -0.043944 0.553423 4.999266 -0.039434 0.001389 0.000137 16 H 0.001688 -0.005863 -0.039434 0.602096 0.004405 -0.000112 17 H 0.003493 0.001074 0.001389 0.004405 0.605941 -0.000666 18 H -0.042416 0.007379 0.000137 -0.000112 -0.000666 0.613634 19 H 0.367131 -0.051751 0.006077 -0.000001 -0.000199 -0.007995 20 H -0.051751 0.367130 -0.052127 -0.000050 0.000017 -0.000145 21 H 0.007379 -0.042416 0.361913 -0.000656 -0.000156 -0.000004 22 H 0.001074 0.003493 -0.033816 -0.042569 -0.012411 -0.000156 23 H -0.005863 0.001688 0.002384 -0.012447 -0.042568 -0.000656 19 20 21 22 23 1 C 0.000000 0.000000 -0.000038 -0.000292 -0.000014 2 C -0.000074 0.000631 -0.008902 -0.010509 0.000341 3 C 0.000631 -0.000074 0.001099 0.000553 0.002064 4 H 0.000000 0.000000 0.000009 -0.001803 0.000088 5 H 0.000020 0.000298 -0.000380 0.000522 0.000003 6 H 0.000298 0.000020 -0.000034 -0.000050 -0.000059 7 H 0.000000 0.000000 0.000000 0.000259 -0.000002 8 O -0.000014 0.000001 -0.000011 0.000124 0.000029 9 O 0.000001 -0.000014 0.000523 0.013081 -0.000028 10 C -0.000156 0.005698 -0.051200 0.352746 -0.034060 11 C 0.005698 -0.000156 0.005215 -0.027674 0.375820 12 C -0.052127 0.006077 0.000137 0.001388 -0.039435 13 C 0.367131 -0.051751 0.007379 0.001074 -0.005863 14 C -0.051751 0.367130 -0.042416 0.003493 0.001688 15 C 0.006077 -0.052127 0.361913 -0.033816 0.002384 16 H -0.000001 -0.000050 -0.000656 -0.042569 -0.012447 17 H -0.000199 0.000017 -0.000156 -0.012411 -0.042568 18 H -0.007995 -0.000145 -0.000004 -0.000156 -0.000656 19 H 0.624220 -0.007408 -0.000145 0.000017 -0.000050 20 H -0.007408 0.624220 -0.007995 -0.000199 -0.000001 21 H -0.000145 -0.007995 0.613634 -0.000666 -0.000112 22 H 0.000017 -0.000199 -0.000666 0.605944 0.004405 23 H -0.000050 -0.000001 -0.000112 0.004405 0.602095 Mulliken charges: 1 1 C 0.199155 2 C 0.074775 3 C 0.074773 4 H 0.140562 5 H 0.168164 6 H 0.168163 7 H 0.150527 8 O -0.473958 9 O -0.473958 10 C -0.285525 11 C -0.285524 12 C -0.149471 13 C -0.110653 14 C -0.110653 15 C -0.149471 16 H 0.146377 17 H 0.146539 18 H 0.122804 19 H 0.115826 20 H 0.115826 21 H 0.122804 22 H 0.146540 23 H 0.146378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490244 2 C 0.242939 3 C 0.242937 8 O -0.473958 9 O -0.473958 10 C 0.007392 11 C 0.007393 12 C -0.026667 13 C 0.005173 14 C 0.005173 15 C -0.026667 APT charges: 1 1 C -0.600493 2 C -0.405202 3 C -0.405205 4 H 0.335307 5 H 0.522909 6 H 0.522911 7 H 0.656863 8 O -0.299662 9 O -0.299659 10 C -0.855546 11 C -0.855548 12 C -0.691028 13 C -0.405429 14 C -0.405429 15 C -0.691029 16 H 0.553106 17 H 0.329291 18 H 0.476050 19 H 0.579674 20 H 0.579674 21 H 0.476051 22 H 0.329288 23 H 0.553104 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.391678 2 C 0.117708 3 C 0.117707 8 O -0.299662 9 O -0.299659 10 C 0.026848 11 C 0.026847 12 C -0.214978 13 C 0.174245 14 C 0.174245 15 C -0.214978 Electronic spatial extent (au): = 1462.8836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2913 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0612 YY= -66.2575 ZZ= -61.0980 XY= 0.0000 XZ= 2.5919 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5890 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5919 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3334 YYY= 0.0000 ZZZ= -4.5891 XYY= -4.5858 XXY= -0.0001 XXZ= 2.3227 XZZ= 4.2931 YZZ= 0.0000 YYZ= -4.6297 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3606 YYYY= -454.0212 ZZZZ= -400.8053 XXXY= 0.0000 XXXZ= 25.2429 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= -1.4207 ZZZY= 0.0000 XXYY= -270.3085 XXZZ= -230.4607 YYZZ= -137.0167 XXYZ= 0.0001 YYXZ= 2.4751 ZZXY= -0.0001 N-N= 6.505327478616D+02 E-N=-2.466034053343D+03 KE= 4.958567205795D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026295 3 O -10.292298 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186434 15.890011 7 O -10.186413 15.884503 8 O -10.180368 15.882764 9 O -10.180191 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296511 13 O -1.013195 2.785728 14 O -0.829083 1.400528 15 O -0.765910 1.721691 16 O -0.733694 1.473751 17 O -0.728676 1.513930 18 O -0.643758 1.895230 19 O -0.614530 1.756569 20 O -0.603987 1.457178 21 O -0.584675 1.408521 22 O -0.532373 1.336097 23 O -0.511536 1.178834 24 O -0.494177 0.996016 25 O -0.470195 1.352495 26 O -0.446714 1.573905 27 O -0.443552 1.142770 28 O -0.441051 1.573988 29 O -0.405579 1.357444 30 O -0.397902 1.212978 31 O -0.389633 1.719195 32 O -0.384146 1.292269 33 O -0.373286 1.574904 34 O -0.355257 2.366931 35 O -0.348815 1.413638 36 O -0.328580 1.796845 37 O -0.319423 1.470107 38 O -0.317078 1.391307 39 O -0.286258 1.368465 40 O -0.198004 1.279520 41 O -0.185597 1.798745 42 V -0.006986 1.479530 43 V 0.010187 1.673707 44 V 0.083784 0.940028 45 V 0.112323 0.984452 46 V 0.119131 1.770415 47 V 0.122473 1.842681 48 V 0.123160 1.000009 49 V 0.135170 1.073443 50 V 0.144245 1.535424 51 V 0.145259 1.041207 52 V 0.163939 1.653317 53 V 0.171443 1.388442 54 V 0.177647 1.367758 55 V 0.192699 1.270980 56 V 0.197768 2.353246 57 V 0.203002 1.219674 58 V 0.228869 1.314638 59 V 0.236120 1.143555 60 V 0.242717 1.412503 61 V 0.249117 1.439816 62 V 0.304390 1.683469 63 V 0.313627 1.479594 64 V 0.326618 1.752224 65 V 0.370135 2.525702 66 V 0.432161 1.929594 67 V 0.473979 1.814285 68 V 0.477974 1.842652 69 V 0.491398 1.616000 70 V 0.508301 2.036338 71 V 0.523168 2.095561 72 V 0.546530 2.522661 73 V 0.547873 1.755778 74 V 0.548669 2.108149 75 V 0.568904 2.371506 76 V 0.579347 2.171884 77 V 0.607436 2.323839 78 V 0.613355 1.950980 79 V 0.618228 1.942449 80 V 0.636306 2.358893 81 V 0.663091 2.521672 82 V 0.678634 2.532032 83 V 0.712831 2.399499 84 V 0.722928 2.418496 85 V 0.740943 2.512539 86 V 0.751900 2.579599 87 V 0.775360 2.174400 88 V 0.795753 2.393726 89 V 0.798775 2.614826 90 V 0.810695 2.533189 91 V 0.828476 2.500808 92 V 0.842088 2.285695 93 V 0.854433 2.766061 94 V 0.864506 2.706420 95 V 0.880608 2.597124 96 V 0.884454 2.489087 97 V 0.885198 2.710974 98 V 0.887089 2.868349 99 V 0.898055 2.577260 100 V 0.913838 2.700584 101 V 0.937169 2.656014 102 V 0.940298 2.589382 103 V 0.951231 2.714960 104 V 1.007937 2.256275 105 V 1.014394 2.336090 106 V 1.022961 2.836240 107 V 1.027238 2.465151 108 V 1.092084 3.076107 109 V 1.099201 2.654243 110 V 1.114147 2.823433 111 V 1.149211 2.615996 112 V 1.151852 2.999968 113 V 1.189444 2.470873 114 V 1.204050 2.548116 115 V 1.251270 2.394749 116 V 1.264399 2.522639 117 V 1.367271 2.620174 118 V 1.370441 2.851782 119 V 1.398334 2.557571 120 V 1.427081 2.655355 121 V 1.432160 2.569734 122 V 1.438590 2.643680 123 V 1.475740 2.604530 124 V 1.492044 2.727387 125 V 1.526425 2.731796 126 V 1.585282 2.729115 127 V 1.639983 2.848155 128 V 1.661085 2.867816 129 V 1.720437 2.847530 130 V 1.723417 2.956239 131 V 1.758456 2.890049 132 V 1.770893 3.084046 133 V 1.794192 3.089685 134 V 1.860013 3.080351 135 V 1.877775 3.223078 136 V 1.885340 3.369061 137 V 1.908418 3.243891 138 V 1.935610 3.247699 139 V 1.958246 3.419531 140 V 1.976515 3.549591 141 V 1.978374 3.699247 142 V 1.981021 3.551730 143 V 2.000540 3.502528 144 V 2.019371 3.666295 145 V 2.041580 3.521371 146 V 2.088894 3.490919 147 V 2.120236 3.689742 148 V 2.140819 3.517842 149 V 2.160228 3.640707 150 V 2.230105 3.505942 151 V 2.254876 3.549620 152 V 2.262029 3.557645 153 V 2.279879 3.600170 154 V 2.291942 3.680047 155 V 2.309597 3.817649 156 V 2.318543 3.601889 157 V 2.371182 3.779164 158 V 2.401510 3.844975 159 V 2.434367 3.875130 160 V 2.448093 3.771408 161 V 2.451438 3.854167 162 V 2.484078 3.927510 163 V 2.522271 3.909309 164 V 2.545385 4.007286 165 V 2.598902 4.362550 166 V 2.627404 4.427863 167 V 2.645179 4.262195 168 V 2.675689 4.223215 169 V 2.692961 4.304458 170 V 2.694418 4.369072 171 V 2.736157 4.291621 172 V 2.765937 4.303072 173 V 2.803888 4.577622 174 V 2.866864 4.485896 175 V 2.879938 4.651899 176 V 2.944567 4.768118 177 V 3.105772 4.916570 178 V 3.131193 4.838745 179 V 4.006241 10.862527 180 V 4.105767 10.794568 181 V 4.127666 10.147708 182 V 4.252017 10.394698 183 V 4.268091 10.250123 184 V 4.362063 10.479353 185 V 4.370177 10.258838 186 V 4.448571 10.340539 187 V 4.489348 10.367746 188 V 4.649656 10.705343 189 V 4.874517 11.552589 Total kinetic energy from orbitals= 4.958567205795D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 204.011 0.000 180.117 8.212 0.000 127.239 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 -0.000003180 -0.000000594 -0.000000098 2 6 0.000001864 -0.000001268 -0.000002488 3 6 0.000002869 0.000002093 -0.000001132 4 1 0.000001951 -0.000000212 -0.000000992 5 1 0.000000880 0.000000311 0.000000618 6 1 0.000001180 0.000000388 0.000000870 7 1 0.000000476 -0.000000020 -0.000000142 8 8 -0.000000885 0.000003049 -0.000001261 9 8 -0.000001755 -0.000003643 0.000001598 10 6 -0.000000298 -0.000000286 0.000001124 11 6 0.000000111 0.000000415 0.000001167 12 6 0.000000319 -0.000001925 0.000000730 13 6 -0.000000340 0.000001977 0.000001453 14 6 -0.000000362 -0.000002159 0.000002393 15 6 0.000001136 0.000001492 -0.000000577 16 1 0.000000360 -0.000000298 0.000000212 17 1 -0.000000489 0.000001034 -0.000000215 18 1 -0.000000200 -0.000000144 -0.000001909 19 1 -0.000000859 -0.000000356 -0.000000535 20 1 -0.000000945 0.000000385 -0.000000088 21 1 -0.000000387 0.000000284 -0.000001413 22 1 -0.000001031 -0.000000936 -0.000000203 23 1 -0.000000416 0.000000413 0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003643 RMS 0.000001294 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002983 RMS 0.000000644 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 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 0.04651 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 0.15481 0.16307 Eigenvalues --- 0.18370 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30156 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.56538 -0.56537 0.16959 -0.16959 -0.14496 D23 D19 D15 R5 D85 1 0.14495 0.11838 -0.11838 0.11435 0.11054 RFO step: Lambda0=6.960092225D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007382 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R2 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R3 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R4 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R5 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R8 4.37591 0.00000 0.00000 -0.00001 -0.00001 4.37590 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R11 4.37588 0.00000 0.00000 0.00002 0.00002 4.37590 R12 4.44173 0.00000 0.00000 -0.00058 -0.00058 4.44116 R13 4.44169 0.00000 0.00000 -0.00054 -0.00054 4.44116 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R18 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R19 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R20 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R21 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R22 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R23 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R24 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R25 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R26 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R27 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 A1 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A2 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A3 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A4 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A5 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A6 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A7 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A10 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A11 1.54416 0.00000 0.00000 -0.00002 -0.00003 1.54414 A12 1.86553 0.00000 0.00000 0.00004 0.00004 1.86557 A13 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A14 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A15 1.86430 0.00000 0.00000 0.00000 0.00000 1.86429 A16 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A17 1.54417 0.00000 0.00000 -0.00004 -0.00004 1.54414 A18 1.86552 0.00000 0.00000 0.00006 0.00006 1.86557 A19 1.82374 0.00000 0.00000 0.00024 0.00024 1.82398 A20 1.82374 0.00000 0.00000 0.00025 0.00025 1.82398 A21 1.05537 0.00000 0.00000 0.00016 0.00016 1.05553 A22 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A23 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86544 A24 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A25 1.90729 0.00000 0.00000 0.00000 0.00000 1.90728 A26 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A27 1.87947 0.00000 0.00000 -0.00001 -0.00001 1.87947 A28 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A29 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A30 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A31 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A32 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A33 1.91100 0.00000 0.00000 -0.00001 -0.00001 1.91100 A34 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A35 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A36 1.63576 0.00000 0.00000 0.00003 0.00003 1.63578 A37 1.72737 0.00000 0.00000 -0.00003 -0.00003 1.72734 A38 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A39 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A40 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A41 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A42 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A43 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A44 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A45 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A46 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A47 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A48 1.63575 0.00000 0.00000 0.00004 0.00004 1.63578 A49 1.72736 0.00000 0.00000 -0.00002 -0.00002 1.72734 A50 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A51 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A52 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A53 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A54 2.15577 0.00000 0.00000 -0.00009 -0.00009 2.15568 A55 2.15579 0.00000 0.00000 -0.00011 -0.00011 2.15568 D1 -2.59464 0.00000 0.00000 0.00012 0.00012 -2.59452 D2 2.59465 0.00000 0.00000 -0.00013 -0.00013 2.59452 D3 -0.48244 0.00000 0.00000 0.00013 0.00013 -0.48232 D4 -1.57634 0.00000 0.00000 -0.00012 -0.00012 -1.57646 D5 1.57635 0.00000 0.00000 0.00011 0.00011 1.57646 D6 0.48245 0.00000 0.00000 -0.00013 -0.00013 0.48232 D7 1.92754 0.00000 0.00000 -0.00034 -0.00034 1.92720 D8 -2.24060 0.00000 0.00000 -0.00032 -0.00032 -2.24092 D9 -0.15807 0.00000 0.00000 -0.00032 -0.00032 -0.15839 D10 -1.92753 0.00000 0.00000 0.00033 0.00033 -1.92720 D11 2.24060 0.00000 0.00000 0.00031 0.00031 2.24092 D12 0.15808 0.00000 0.00000 0.00031 0.00031 0.15839 D13 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D14 2.50768 0.00000 0.00000 -0.00003 -0.00003 2.50765 D15 -1.76582 0.00000 0.00000 0.00003 0.00003 -1.76578 D16 -2.50764 0.00000 0.00000 0.00000 0.00000 -2.50764 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 2.00971 0.00000 0.00000 0.00005 0.00005 2.00976 D19 1.76583 0.00000 0.00000 -0.00005 -0.00005 1.76578 D20 -2.00970 0.00000 0.00000 -0.00006 -0.00006 -2.00976 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.09874 0.00000 0.00000 -0.00019 -0.00019 -0.09893 D23 -2.69562 0.00000 0.00000 -0.00018 -0.00018 -2.69580 D24 1.91017 0.00000 0.00000 -0.00017 -0.00017 1.91001 D25 1.13275 0.00000 0.00000 -0.00001 -0.00001 1.13274 D26 -0.98650 0.00000 0.00000 -0.00001 -0.00001 -0.98652 D27 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D28 -2.90770 0.00000 0.00000 -0.00002 -0.00002 -2.90771 D29 1.25623 0.00000 0.00000 -0.00002 -0.00002 1.25621 D30 -0.87102 0.00000 0.00000 0.00000 0.00000 -0.87103 D31 -0.90151 0.00000 0.00000 -0.00003 -0.00003 -0.90154 D32 -3.02077 0.00000 0.00000 -0.00003 -0.00003 -3.02080 D33 1.13516 0.00000 0.00000 -0.00002 -0.00002 1.13514 D34 0.09872 0.00000 0.00000 0.00021 0.00021 0.09893 D35 2.69559 0.00000 0.00000 0.00021 0.00021 2.69580 D36 -1.91019 0.00000 0.00000 0.00018 0.00018 -1.91001 D37 -1.13275 0.00000 0.00000 0.00000 0.00000 -1.13274 D38 0.98650 0.00000 0.00000 0.00001 0.00001 0.98652 D39 3.11377 0.00000 0.00000 -0.00001 -0.00001 3.11376 D40 2.90771 0.00000 0.00000 0.00001 0.00001 2.90771 D41 -1.25623 0.00000 0.00000 0.00002 0.00002 -1.25621 D42 0.87104 0.00000 0.00000 -0.00001 -0.00001 0.87103 D43 0.90152 0.00000 0.00000 0.00003 0.00003 0.90154 D44 3.02077 0.00000 0.00000 0.00003 0.00003 3.02080 D45 -1.13515 0.00000 0.00000 0.00001 0.00001 -1.13514 D46 -1.26761 0.00000 0.00000 -0.00016 -0.00016 -1.26777 D47 0.45441 0.00000 0.00000 0.00002 0.00002 0.45443 D48 1.26763 0.00000 0.00000 0.00014 0.00014 1.26777 D49 -0.45439 0.00000 0.00000 -0.00003 -0.00003 -0.45443 D50 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D51 2.16001 0.00000 0.00000 -0.00002 -0.00002 2.15999 D52 -2.08916 0.00000 0.00000 -0.00002 -0.00002 -2.08918 D53 2.08921 0.00000 0.00000 -0.00003 -0.00003 2.08918 D54 -2.03398 0.00000 0.00000 -0.00003 -0.00003 -2.03401 D55 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D56 -2.15997 0.00000 0.00000 -0.00002 -0.00002 -2.15999 D57 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D58 2.03404 0.00000 0.00000 -0.00003 -0.00003 2.03401 D59 -1.22221 0.00000 0.00000 0.00002 0.00002 -1.22219 D60 0.56919 0.00000 0.00000 0.00002 0.00002 0.56921 D61 -3.01204 0.00000 0.00000 0.00004 0.00004 -3.01200 D62 2.95579 0.00000 0.00000 0.00003 0.00003 2.95582 D63 -1.53600 0.00000 0.00000 0.00003 0.00003 -1.53597 D64 1.16595 0.00000 0.00000 0.00005 0.00005 1.16600 D65 0.95861 0.00000 0.00000 0.00003 0.00003 0.95864 D66 2.75000 0.00000 0.00000 0.00003 0.00003 2.75003 D67 -0.83122 0.00000 0.00000 0.00005 0.00005 -0.83118 D68 0.42029 0.00000 0.00000 0.00002 0.00002 0.42032 D69 -1.77126 0.00000 0.00000 0.00002 0.00002 -1.77124 D70 2.49221 0.00000 0.00000 0.00002 0.00002 2.49223 D71 1.22219 0.00000 0.00000 0.00000 0.00000 1.22219 D72 -0.56922 0.00000 0.00000 0.00001 0.00001 -0.56921 D73 3.01203 0.00000 0.00000 -0.00003 -0.00003 3.01200 D74 -0.95863 0.00000 0.00000 -0.00001 -0.00001 -0.95864 D75 -2.75004 0.00000 0.00000 0.00001 0.00001 -2.75003 D76 0.83121 0.00000 0.00000 -0.00003 -0.00003 0.83118 D77 -2.95581 0.00000 0.00000 -0.00001 -0.00001 -2.95582 D78 1.53596 0.00000 0.00000 0.00001 0.00001 1.53597 D79 -1.16597 0.00000 0.00000 -0.00003 -0.00003 -1.16600 D80 -0.42033 0.00000 0.00000 0.00001 0.00001 -0.42032 D81 1.77123 0.00000 0.00000 0.00001 0.00001 1.77124 D82 -2.49224 0.00000 0.00000 0.00001 0.00001 -2.49223 D83 -1.13881 0.00000 0.00000 -0.00002 -0.00002 -1.13883 D84 1.75999 0.00000 0.00000 -0.00007 -0.00007 1.75993 D85 0.60093 0.00000 0.00000 0.00000 0.00000 0.60093 D86 -2.78345 0.00000 0.00000 -0.00005 -0.00005 -2.78350 D87 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D88 -0.09753 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D89 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D90 2.90007 0.00000 0.00000 -0.00004 -0.00004 2.90002 D91 -2.90008 0.00000 0.00000 0.00005 0.00005 -2.90002 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 1.13881 0.00000 0.00000 0.00002 0.00002 1.13883 D94 -0.60091 0.00000 0.00000 -0.00001 -0.00001 -0.60093 D95 2.99633 0.00000 0.00000 -0.00003 -0.00003 2.99630 D96 -1.76000 0.00000 0.00000 0.00007 0.00007 -1.75993 D97 2.78346 0.00000 0.00000 0.00004 0.00004 2.78350 D98 0.09752 0.00000 0.00000 0.00002 0.00002 0.09754 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000629 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.314270D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,7) 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,15) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3156 -DE/DX = 0.0 ! ! R12 R(4,17) 2.3505 -DE/DX = 0.0 ! ! R13 R(4,22) 2.3504 -DE/DX = 0.0 ! ! R14 R(10,11) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,15) 1.5151 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0989 -DE/DX = 0.0 ! ! R17 R(10,22) 1.0955 -DE/DX = 0.0 ! ! R18 R(11,12) 1.5151 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0955 -DE/DX = 0.0 ! ! R20 R(11,23) 1.0989 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3866 -DE/DX = 0.0 ! ! R22 R(12,18) 1.0891 -DE/DX = 0.0 ! ! R23 R(13,14) 1.4078 -DE/DX = 0.0 ! ! R24 R(13,19) 1.0883 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3866 -DE/DX = 0.0 ! ! R26 R(14,20) 1.0883 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0597 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.887 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8872 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7874 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7871 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3909 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1124 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9927 -DE/DX = 0.0 ! ! A9 A(3,2,15) 106.8162 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2782 -DE/DX = 0.0 ! ! A11 A(5,2,15) 88.4739 -DE/DX = 0.0 ! ! A12 A(9,2,15) 106.8869 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1119 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9927 -DE/DX = 0.0 ! ! A15 A(2,3,12) 106.8164 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2783 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.4747 -DE/DX = 0.0 ! ! A18 A(8,3,12) 106.8862 -DE/DX = 0.0 ! ! A19 A(1,4,17) 104.4926 -DE/DX = 0.0 ! ! A20 A(1,4,22) 104.4924 -DE/DX = 0.0 ! ! A21 A(17,4,22) 60.4683 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8832 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8833 -DE/DX = 0.0 ! ! A24 A(11,10,15) 112.7304 -DE/DX = 0.0 ! ! A25 A(11,10,16) 109.2794 -DE/DX = 0.0 ! ! A26 A(11,10,22) 111.6647 -DE/DX = 0.0 ! ! A27 A(15,10,16) 107.6859 -DE/DX = 0.0 ! ! A28 A(15,10,22) 109.4921 -DE/DX = 0.0 ! ! A29 A(16,10,22) 105.6689 -DE/DX = 0.0 ! ! A30 A(10,11,12) 112.7307 -DE/DX = 0.0 ! ! A31 A(10,11,17) 111.6646 -DE/DX = 0.0 ! ! A32 A(10,11,23) 109.2793 -DE/DX = 0.0 ! ! A33 A(12,11,17) 109.4923 -DE/DX = 0.0 ! ! A34 A(12,11,23) 107.6851 -DE/DX = 0.0 ! ! A35 A(17,11,23) 105.6694 -DE/DX = 0.0 ! ! A36 A(3,12,11) 93.7221 -DE/DX = 0.0 ! ! A37 A(3,12,13) 98.9707 -DE/DX = 0.0 ! ! A38 A(3,12,18) 99.6528 -DE/DX = 0.0 ! ! A39 A(11,12,13) 120.2506 -DE/DX = 0.0 ! ! A40 A(11,12,18) 115.5325 -DE/DX = 0.0 ! ! A41 A(13,12,18) 119.2223 -DE/DX = 0.0 ! ! A42 A(12,13,14) 118.4539 -DE/DX = 0.0 ! ! A43 A(12,13,19) 120.2859 -DE/DX = 0.0 ! ! A44 A(14,13,19) 119.7792 -DE/DX = 0.0 ! ! A45 A(13,14,15) 118.4541 -DE/DX = 0.0 ! ! A46 A(13,14,20) 119.7792 -DE/DX = 0.0 ! ! A47 A(15,14,20) 120.2859 -DE/DX = 0.0 ! ! A48 A(2,15,10) 93.7214 -DE/DX = 0.0 ! ! A49 A(2,15,14) 98.9702 -DE/DX = 0.0 ! ! A50 A(2,15,21) 99.6529 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.251 -DE/DX = 0.0 ! ! A52 A(10,15,21) 115.5328 -DE/DX = 0.0 ! ! A53 A(14,15,21) 119.222 -DE/DX = 0.0 ! ! A54 A(4,17,11) 123.5166 -DE/DX = 0.0 ! ! A55 A(4,22,10) 123.5177 -DE/DX = 0.0 ! ! D1 D(7,1,4,17) -148.6619 -DE/DX = 0.0 ! ! D2 D(7,1,4,22) 148.6623 -DE/DX = 0.0 ! ! D3 D(8,1,4,17) -27.6419 -DE/DX = 0.0 ! ! D4 D(8,1,4,22) -90.3177 -DE/DX = 0.0 ! ! D5 D(9,1,4,17) 90.3182 -DE/DX = 0.0 ! ! D6 D(9,1,4,22) 27.6425 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 110.4397 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -128.3766 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.0567 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -110.4392 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 128.3772 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0571 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0011 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) 143.6792 -DE/DX = 0.0 ! ! D15 D(5,2,3,12) -101.1738 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) -143.6775 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0007 -DE/DX = 0.0 ! ! D18 D(9,2,3,12) 115.1477 -DE/DX = 0.0 ! ! D19 D(15,2,3,6) 101.1748 -DE/DX = 0.0 ! ! D20 D(15,2,3,8) -115.1471 -DE/DX = 0.0 ! ! D21 D(15,2,3,12) 0.0 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.6572 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) -154.4476 -DE/DX = 0.0 ! ! D24 D(15,2,9,1) 109.4448 -DE/DX = 0.0 ! ! D25 D(3,2,15,10) 64.9019 -DE/DX = 0.0 ! ! D26 D(3,2,15,14) -56.5224 -DE/DX = 0.0 ! ! D27 D(3,2,15,21) -178.4054 -DE/DX = 0.0 ! ! D28 D(5,2,15,10) -166.5987 -DE/DX = 0.0 ! ! D29 D(5,2,15,14) 71.9769 -DE/DX = 0.0 ! ! D30 D(5,2,15,21) -49.906 -DE/DX = 0.0 ! ! D31 D(9,2,15,10) -51.653 -DE/DX = 0.0 ! ! D32 D(9,2,15,14) -173.0773 -DE/DX = 0.0 ! ! D33 D(9,2,15,21) 65.0397 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.6562 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) 154.446 -DE/DX = 0.0 ! ! D36 D(12,3,8,1) -109.4458 -DE/DX = 0.0 ! ! D37 D(2,3,12,11) -64.9015 -DE/DX = 0.0 ! ! D38 D(2,3,12,13) 56.5226 -DE/DX = 0.0 ! ! D39 D(2,3,12,18) 178.406 -DE/DX = 0.0 ! ! D40 D(6,3,12,11) 166.5992 -DE/DX = 0.0 ! ! D41 D(6,3,12,13) -71.9767 -DE/DX = 0.0 ! ! D42 D(6,3,12,18) 49.9067 -DE/DX = 0.0 ! ! D43 D(8,3,12,11) 51.6532 -DE/DX = 0.0 ! ! D44 D(8,3,12,13) 173.0773 -DE/DX = 0.0 ! ! D45 D(8,3,12,18) -65.0393 -DE/DX = 0.0 ! ! D46 D(1,4,17,11) -72.6285 -DE/DX = 0.0 ! ! D47 D(22,4,17,11) 26.0356 -DE/DX = 0.0 ! ! D48 D(1,4,22,10) 72.6297 -DE/DX = 0.0 ! ! D49 D(17,4,22,10) -26.0348 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) 0.0011 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) 123.7596 -DE/DX = 0.0 ! ! D52 D(15,10,11,23) -119.7 -DE/DX = 0.0 ! ! D53 D(16,10,11,12) 119.703 -DE/DX = 0.0 ! ! D54 D(16,10,11,17) -116.5384 -DE/DX = 0.0 ! ! D55 D(16,10,11,23) 0.002 -DE/DX = 0.0 ! ! D56 D(22,10,11,12) -123.757 -DE/DX = 0.0 ! ! D57 D(22,10,11,17) 0.0015 -DE/DX = 0.0 ! ! D58 D(22,10,11,23) 116.5419 -DE/DX = 0.0 ! ! D59 D(11,10,15,2) -70.0273 -DE/DX = 0.0 ! ! D60 D(11,10,15,14) 32.6121 -DE/DX = 0.0 ! ! D61 D(11,10,15,21) -172.5771 -DE/DX = 0.0 ! ! D62 D(16,10,15,2) 169.3541 -DE/DX = 0.0 ! ! D63 D(16,10,15,14) -88.0066 -DE/DX = 0.0 ! ! D64 D(16,10,15,21) 66.8042 -DE/DX = 0.0 ! ! D65 D(22,10,15,2) 54.9242 -DE/DX = 0.0 ! ! D66 D(22,10,15,14) 157.5636 -DE/DX = 0.0 ! ! D67 D(22,10,15,21) -47.6256 -DE/DX = 0.0 ! ! D68 D(11,10,22,4) 24.081 -DE/DX = 0.0 ! ! D69 D(15,10,22,4) -101.4856 -DE/DX = 0.0 ! ! D70 D(16,10,22,4) 142.7931 -DE/DX = 0.0 ! ! D71 D(10,11,12,3) 70.0264 -DE/DX = 0.0 ! ! D72 D(10,11,12,13) -32.6139 -DE/DX = 0.0 ! ! D73 D(10,11,12,18) 172.5765 -DE/DX = 0.0 ! ! D74 D(17,11,12,3) -54.9254 -DE/DX = 0.0 ! ! D75 D(17,11,12,13) -157.5657 -DE/DX = 0.0 ! ! D76 D(17,11,12,18) 47.6247 -DE/DX = 0.0 ! ! D77 D(23,11,12,3) -169.3554 -DE/DX = 0.0 ! ! D78 D(23,11,12,13) 88.0042 -DE/DX = 0.0 ! ! D79 D(23,11,12,18) -66.8054 -DE/DX = 0.0 ! ! D80 D(10,11,17,4) -24.0829 -DE/DX = 0.0 ! ! D81 D(12,11,17,4) 101.4842 -DE/DX = 0.0 ! ! D82 D(23,11,17,4) -142.7951 -DE/DX = 0.0 ! ! D83 D(3,12,13,14) -65.2492 -DE/DX = 0.0 ! ! D84 D(3,12,13,19) 100.8403 -DE/DX = 0.0 ! ! D85 D(11,12,13,14) 34.4308 -DE/DX = 0.0 ! ! D86 D(11,12,13,19) -159.4798 -DE/DX = 0.0 ! ! D87 D(18,12,13,14) -171.6775 -DE/DX = 0.0 ! ! D88 D(18,12,13,19) -5.588 -DE/DX = 0.0 ! ! D89 D(12,13,14,15) -0.0004 -DE/DX = 0.0 ! ! D90 D(12,13,14,20) 166.1616 -DE/DX = 0.0 ! ! D91 D(19,13,14,15) -166.1622 -DE/DX = 0.0 ! ! D92 D(19,13,14,20) -0.0002 -DE/DX = 0.0 ! ! D93 D(13,14,15,2) 65.2491 -DE/DX = 0.0 ! ! D94 D(13,14,15,10) -34.4298 -DE/DX = 0.0 ! ! D95 D(13,14,15,21) 171.6771 -DE/DX = 0.0 ! ! D96 D(20,14,15,2) -100.8405 -DE/DX = 0.0 ! ! D97 D(20,14,15,10) 159.4806 -DE/DX = 0.0 ! ! D98 D(20,14,15,21) 5.5874 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404171 -0.000002 0.418612 2 6 0 -0.758510 -0.694607 -0.970974 3 6 0 -0.758510 0.694611 -0.970969 4 1 0 -2.200172 -0.000011 1.498173 5 1 0 -0.506228 -1.344608 -1.792172 6 1 0 -0.506242 1.344611 -1.792172 7 1 0 -3.487557 0.000001 0.240055 8 8 0 -1.815855 1.147925 -0.185669 9 8 0 -1.815862 -1.147924 -0.185691 10 6 0 0.792322 -0.779095 1.416692 11 6 0 0.792326 0.779082 1.416696 12 6 0 1.194038 1.364528 0.078237 13 6 0 2.109643 0.703884 -0.726677 14 6 0 2.109649 -0.703870 -0.726680 15 6 0 1.194056 -1.364529 0.078236 16 1 0 1.507518 -1.141924 2.167959 17 1 0 -0.181069 1.183530 1.715270 18 1 0 1.088649 2.444700 -0.012295 19 1 0 2.649308 1.244402 -1.501917 20 1 0 2.649317 -1.244379 -1.501925 21 1 0 1.088677 -2.444701 -0.012311 22 1 0 -0.181082 -1.183541 1.715238 23 1 0 1.507550 1.141901 2.167941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263101 0.000000 3 C 2.263100 1.389218 0.000000 4 H 1.098666 2.942370 2.942372 0.000000 5 H 3.209006 1.077271 2.212789 3.937481 0.000000 6 H 3.209001 2.212785 1.077271 3.937484 2.689219 7 H 1.098002 3.065415 3.065413 1.800061 3.850486 8 O 1.424432 2.264863 1.392899 2.073832 3.241712 9 O 1.424435 1.392896 2.264860 2.073836 2.081972 10 C 3.438127 2.848362 3.205903 3.093320 3.507541 11 C 3.438130 3.205904 2.848363 3.093326 4.061174 12 C 3.863276 3.025446 2.315613 3.924136 3.705233 13 C 4.709741 3.200275 2.878553 4.901013 3.489180 14 C 4.709745 2.878559 3.200275 4.901015 2.896313 15 C 3.863292 2.315632 3.025459 3.924145 2.527803 16 H 4.434581 3.897163 4.284929 3.936946 4.447347 17 H 2.832711 3.328174 2.790763 2.350463 4.335823 18 H 4.285095 3.766472 2.719166 4.367433 4.480006 19 H 5.547488 3.956625 3.492478 5.836657 4.092020 20 H 5.547493 3.492484 3.956625 5.836659 3.170450 21 H 4.285118 2.719184 3.766484 4.367448 2.630937 22 H 2.832689 2.790737 3.328151 2.350444 3.526129 23 H 4.434598 4.284924 3.897160 3.936973 5.091220 6 7 8 9 10 6 H 0.000000 7 H 3.850476 0.000000 8 O 2.081976 2.072090 0.000000 9 O 3.241700 2.072090 2.295849 0.000000 10 C 4.061183 4.506532 3.617120 3.083227 0.000000 11 C 3.507554 4.506534 3.083217 3.617132 1.558177 12 C 2.527801 4.879083 3.029194 3.929576 2.558898 13 C 2.896319 5.723519 3.987405 4.373951 2.920375 14 C 3.489188 5.723524 4.373948 3.987416 2.516953 15 C 3.705250 4.879101 3.929585 3.029221 1.515120 16 H 5.091240 5.474631 4.672021 4.072414 1.098887 17 H 3.526164 3.809181 2.507461 3.423723 2.211003 18 H 2.630938 5.194410 3.185565 4.623116 3.538738 19 H 3.170455 6.499547 4.656125 5.233872 4.007645 20 H 4.092025 6.499554 5.233871 4.656136 3.490451 21 H 4.480018 5.194437 4.623129 3.185599 2.214525 22 H 4.335805 3.809162 3.423692 2.507450 1.095546 23 H 4.447353 5.474648 4.072412 4.672039 2.183152 11 12 13 14 15 11 C 0.000000 12 C 1.515121 0.000000 13 C 2.516948 1.386604 0.000000 14 C 2.920368 2.400938 1.407754 0.000000 15 C 2.558892 2.729057 2.400941 1.386604 0.000000 16 H 2.183154 3.278339 3.485467 2.988877 2.124795 17 H 1.095547 2.145590 3.382385 3.843538 3.326177 18 H 2.214522 1.089070 2.140843 3.386190 3.811762 19 H 3.490445 2.151541 1.088299 2.165176 3.379521 20 H 4.007638 3.379518 2.165176 1.088300 2.151541 21 H 3.538737 3.811761 3.386189 2.140841 1.089071 22 H 2.211004 3.326166 3.843533 3.382380 2.145585 23 H 1.098887 2.124786 2.988844 3.485430 3.278313 16 17 18 19 20 16 H 0.000000 17 H 2.909294 0.000000 18 H 4.218155 2.487411 0.000000 19 H 4.523961 4.285444 2.468875 0.000000 20 H 3.844769 4.925055 4.273638 2.488781 0.000000 21 H 2.574147 4.214362 4.889401 4.273637 2.468870 22 H 1.748730 2.367071 4.214347 4.925048 4.285440 23 H 2.283825 1.748736 2.574139 3.844733 4.523923 21 22 23 21 H 0.000000 22 H 2.487416 0.000000 23 H 4.218136 2.909312 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404171 0.000002 0.418612 2 6 0 0.758510 0.694607 -0.970974 3 6 0 0.758510 -0.694611 -0.970969 4 1 0 2.200172 0.000011 1.498173 5 1 0 0.506228 1.344608 -1.792172 6 1 0 0.506242 -1.344611 -1.792172 7 1 0 3.487557 -0.000001 0.240055 8 8 0 1.815855 -1.147925 -0.185669 9 8 0 1.815862 1.147924 -0.185691 10 6 0 -0.792322 0.779095 1.416692 11 6 0 -0.792326 -0.779082 1.416696 12 6 0 -1.194038 -1.364528 0.078237 13 6 0 -2.109643 -0.703884 -0.726677 14 6 0 -2.109649 0.703870 -0.726680 15 6 0 -1.194056 1.364529 0.078236 16 1 0 -1.507518 1.141924 2.167959 17 1 0 0.181069 -1.183530 1.715270 18 1 0 -1.088649 -2.444700 -0.012295 19 1 0 -2.649308 -1.244402 -1.501917 20 1 0 -2.649317 1.244379 -1.501925 21 1 0 -1.088677 2.444701 -0.012311 22 1 0 0.181082 1.183541 1.715238 23 1 0 -1.507550 -1.141901 2.167941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100737 1.0127362 0.9486741 1\1\GINC-CX1-1-10-2\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\24-Nov-201 6\0\\# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine pop=full gfprint\\Title Card Required\\0,1\C,-2.404171, -0.000002,0.418612\C,-0.75851,-0.694607,-0.970974\C,-0.75851,0.694611, -0.970969\H,-2.200172,-0.000011,1.498173\H,-0.506228,-1.344608,-1.7921 72\H,-0.506242,1.344611,-1.792172\H,-3.487557,0.000001,0.240055\O,-1.8 15855,1.147925,-0.185669\O,-1.815862,-1.147924,-0.185691\C,0.792322,-0 .779095,1.416692\C,0.792326,0.779082,1.416696\C,1.194038,1.364528,0.07 8237\C,2.109643,0.703884,-0.726677\C,2.109649,-0.70387,-0.72668\C,1.19 4056,-1.364529,0.078236\H,1.507518,-1.141924,2.167959\H,-0.181069,1.18 353,1.71527\H,1.088649,2.4447,-0.012295\H,2.649308,1.244402,-1.501917\ H,2.649317,-1.244379,-1.501925\H,1.088677,-2.444701,-0.012311\H,-0.181 082,-1.183541,1.715238\H,1.50755,1.141901,2.167941\\Version=ES64L-G09R evD.01\State=1-A\HF=-500.488669\RMSD=4.082e-09\RMSF=1.294e-06\Dipole=- 0.1145949,-0.0000009,-0.0985598\Polar=0.,0.,0.,0.,0.,0.\Quadrupole=-1. 181387,-1.327287,2.5086741,-0.0000062,-1.9270404,-0.0000219\PG=C01 [X( C9H12O2)]\\@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 39 minutes 47.7 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 15:28:34 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=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,-2.404171,-0.000002,0.418612 C,0,-0.75851,-0.694607,-0.970974 C,0,-0.75851,0.694611,-0.970969 H,0,-2.200172,-0.000011,1.498173 H,0,-0.506228,-1.344608,-1.792172 H,0,-0.506242,1.344611,-1.792172 H,0,-3.487557,0.000001,0.240055 O,0,-1.815855,1.147925,-0.185669 O,0,-1.815862,-1.147924,-0.185691 C,0,0.792322,-0.779095,1.416692 C,0,0.792326,0.779082,1.416696 C,0,1.194038,1.364528,0.078237 C,0,2.109643,0.703884,-0.726677 C,0,2.109649,-0.70387,-0.72668 C,0,1.194056,-1.364529,0.078236 H,0,1.507518,-1.141924,2.167959 H,0,-0.181069,1.18353,1.71527 H,0,1.088649,2.4447,-0.012295 H,0,2.649308,1.244402,-1.501917 H,0,2.649317,-1.244379,-1.501925 H,0,1.088677,-2.444701,-0.012311 H,0,-0.181082,-1.183541,1.715238 H,0,1.50755,1.141901,2.167941 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.098 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4244 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4244 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.3156 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.3156 calculate D2E/DX2 analytically ! ! R12 R(4,17) 2.3505 calculate D2E/DX2 analytically ! ! R13 R(4,22) 2.3504 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.5151 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(10,22) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.5151 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.0955 calculate D2E/DX2 analytically ! ! R20 R(11,23) 1.0989 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3866 calculate D2E/DX2 analytically ! ! R22 R(12,18) 1.0891 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.4078 calculate D2E/DX2 analytically ! ! R24 R(13,19) 1.0883 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.3866 calculate D2E/DX2 analytically ! ! R26 R(14,20) 1.0883 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0597 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.887 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.8872 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7874 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7871 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3909 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.1124 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9927 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 106.8162 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 114.2782 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 88.4739 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 106.8869 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.1119 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9927 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 106.8164 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 114.2783 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 88.4747 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 106.8862 calculate D2E/DX2 analytically ! ! A19 A(1,4,17) 104.4926 calculate D2E/DX2 analytically ! ! A20 A(1,4,22) 104.4924 calculate D2E/DX2 analytically ! ! A21 A(17,4,22) 60.4683 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 106.8832 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 106.8833 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 112.7304 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 109.2794 calculate D2E/DX2 analytically ! ! A26 A(11,10,22) 111.6647 calculate D2E/DX2 analytically ! ! A27 A(15,10,16) 107.6859 calculate D2E/DX2 analytically ! ! A28 A(15,10,22) 109.4921 calculate D2E/DX2 analytically ! ! A29 A(16,10,22) 105.6689 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 112.7307 calculate D2E/DX2 analytically ! ! A31 A(10,11,17) 111.6646 calculate D2E/DX2 analytically ! ! A32 A(10,11,23) 109.2793 calculate D2E/DX2 analytically ! ! A33 A(12,11,17) 109.4923 calculate D2E/DX2 analytically ! ! A34 A(12,11,23) 107.6851 calculate D2E/DX2 analytically ! ! A35 A(17,11,23) 105.6694 calculate D2E/DX2 analytically ! ! A36 A(3,12,11) 93.7221 calculate D2E/DX2 analytically ! ! A37 A(3,12,13) 98.9707 calculate D2E/DX2 analytically ! ! A38 A(3,12,18) 99.6528 calculate D2E/DX2 analytically ! ! A39 A(11,12,13) 120.2506 calculate D2E/DX2 analytically ! ! A40 A(11,12,18) 115.5325 calculate D2E/DX2 analytically ! ! A41 A(13,12,18) 119.2223 calculate D2E/DX2 analytically ! ! A42 A(12,13,14) 118.4539 calculate D2E/DX2 analytically ! ! A43 A(12,13,19) 120.2859 calculate D2E/DX2 analytically ! ! A44 A(14,13,19) 119.7792 calculate D2E/DX2 analytically ! ! A45 A(13,14,15) 118.4541 calculate D2E/DX2 analytically ! ! A46 A(13,14,20) 119.7792 calculate D2E/DX2 analytically ! ! A47 A(15,14,20) 120.2859 calculate D2E/DX2 analytically ! ! A48 A(2,15,10) 93.7214 calculate D2E/DX2 analytically ! ! A49 A(2,15,14) 98.9702 calculate D2E/DX2 analytically ! ! A50 A(2,15,21) 99.6529 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.251 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 115.5328 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 119.222 calculate D2E/DX2 analytically ! ! A54 A(4,17,11) 123.5166 calculate D2E/DX2 analytically ! ! A55 A(4,22,10) 123.5177 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,17) -148.6619 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,22) 148.6623 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,17) -27.6419 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,22) -90.3177 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,17) 90.3182 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,22) 27.6425 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 110.4397 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -128.3766 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -9.0567 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -110.4392 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 128.3772 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 9.0571 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0011 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) 143.6792 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,12) -101.1738 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) -143.6775 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) 0.0007 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,12) 115.1477 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,6) 101.1748 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,8) -115.1471 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -5.6572 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) -154.4476 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,1) 109.4448 calculate D2E/DX2 analytically ! ! D25 D(3,2,15,10) 64.9019 calculate D2E/DX2 analytically ! ! D26 D(3,2,15,14) -56.5224 calculate D2E/DX2 analytically ! ! D27 D(3,2,15,21) -178.4054 calculate D2E/DX2 analytically ! ! D28 D(5,2,15,10) -166.5987 calculate D2E/DX2 analytically ! ! D29 D(5,2,15,14) 71.9769 calculate D2E/DX2 analytically ! ! D30 D(5,2,15,21) -49.906 calculate D2E/DX2 analytically ! ! D31 D(9,2,15,10) -51.653 calculate D2E/DX2 analytically ! ! D32 D(9,2,15,14) -173.0773 calculate D2E/DX2 analytically ! ! D33 D(9,2,15,21) 65.0397 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 5.6562 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) 154.446 calculate D2E/DX2 analytically ! ! D36 D(12,3,8,1) -109.4458 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,11) -64.9015 calculate D2E/DX2 analytically ! ! D38 D(2,3,12,13) 56.5226 calculate D2E/DX2 analytically ! ! D39 D(2,3,12,18) 178.406 calculate D2E/DX2 analytically ! ! D40 D(6,3,12,11) 166.5992 calculate D2E/DX2 analytically ! ! D41 D(6,3,12,13) -71.9767 calculate D2E/DX2 analytically ! ! D42 D(6,3,12,18) 49.9067 calculate D2E/DX2 analytically ! ! D43 D(8,3,12,11) 51.6532 calculate D2E/DX2 analytically ! ! D44 D(8,3,12,13) 173.0773 calculate D2E/DX2 analytically ! ! D45 D(8,3,12,18) -65.0393 calculate D2E/DX2 analytically ! ! D46 D(1,4,17,11) -72.6285 calculate D2E/DX2 analytically ! ! D47 D(22,4,17,11) 26.0356 calculate D2E/DX2 analytically ! ! D48 D(1,4,22,10) 72.6297 calculate D2E/DX2 analytically ! ! D49 D(17,4,22,10) -26.0348 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) 0.0011 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) 123.7596 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,23) -119.7 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,12) 119.703 calculate D2E/DX2 analytically ! ! D54 D(16,10,11,17) -116.5384 calculate D2E/DX2 analytically ! ! D55 D(16,10,11,23) 0.002 calculate D2E/DX2 analytically ! ! D56 D(22,10,11,12) -123.757 calculate D2E/DX2 analytically ! ! D57 D(22,10,11,17) 0.0015 calculate D2E/DX2 analytically ! ! D58 D(22,10,11,23) 116.5419 calculate D2E/DX2 analytically ! ! D59 D(11,10,15,2) -70.0273 calculate D2E/DX2 analytically ! ! D60 D(11,10,15,14) 32.6121 calculate D2E/DX2 analytically ! ! D61 D(11,10,15,21) -172.5771 calculate D2E/DX2 analytically ! ! D62 D(16,10,15,2) 169.3541 calculate D2E/DX2 analytically ! ! D63 D(16,10,15,14) -88.0066 calculate D2E/DX2 analytically ! ! D64 D(16,10,15,21) 66.8042 calculate D2E/DX2 analytically ! ! D65 D(22,10,15,2) 54.9242 calculate D2E/DX2 analytically ! ! D66 D(22,10,15,14) 157.5636 calculate D2E/DX2 analytically ! ! D67 D(22,10,15,21) -47.6256 calculate D2E/DX2 analytically ! ! D68 D(11,10,22,4) 24.081 calculate D2E/DX2 analytically ! ! D69 D(15,10,22,4) -101.4856 calculate D2E/DX2 analytically ! ! D70 D(16,10,22,4) 142.7931 calculate D2E/DX2 analytically ! ! D71 D(10,11,12,3) 70.0264 calculate D2E/DX2 analytically ! ! D72 D(10,11,12,13) -32.6139 calculate D2E/DX2 analytically ! ! D73 D(10,11,12,18) 172.5765 calculate D2E/DX2 analytically ! ! D74 D(17,11,12,3) -54.9254 calculate D2E/DX2 analytically ! ! D75 D(17,11,12,13) -157.5657 calculate D2E/DX2 analytically ! ! D76 D(17,11,12,18) 47.6247 calculate D2E/DX2 analytically ! ! D77 D(23,11,12,3) -169.3554 calculate D2E/DX2 analytically ! ! D78 D(23,11,12,13) 88.0042 calculate D2E/DX2 analytically ! ! D79 D(23,11,12,18) -66.8054 calculate D2E/DX2 analytically ! ! D80 D(10,11,17,4) -24.0829 calculate D2E/DX2 analytically ! ! D81 D(12,11,17,4) 101.4842 calculate D2E/DX2 analytically ! ! D82 D(23,11,17,4) -142.7951 calculate D2E/DX2 analytically ! ! D83 D(3,12,13,14) -65.2492 calculate D2E/DX2 analytically ! ! D84 D(3,12,13,19) 100.8403 calculate D2E/DX2 analytically ! ! D85 D(11,12,13,14) 34.4308 calculate D2E/DX2 analytically ! ! D86 D(11,12,13,19) -159.4798 calculate D2E/DX2 analytically ! ! D87 D(18,12,13,14) -171.6775 calculate D2E/DX2 analytically ! ! D88 D(18,12,13,19) -5.588 calculate D2E/DX2 analytically ! ! D89 D(12,13,14,15) -0.0004 calculate D2E/DX2 analytically ! ! D90 D(12,13,14,20) 166.1616 calculate D2E/DX2 analytically ! ! D91 D(19,13,14,15) -166.1622 calculate D2E/DX2 analytically ! ! D92 D(19,13,14,20) -0.0002 calculate D2E/DX2 analytically ! ! D93 D(13,14,15,2) 65.2491 calculate D2E/DX2 analytically ! ! D94 D(13,14,15,10) -34.4298 calculate D2E/DX2 analytically ! ! D95 D(13,14,15,21) 171.6771 calculate D2E/DX2 analytically ! ! D96 D(20,14,15,2) -100.8405 calculate D2E/DX2 analytically ! ! D97 D(20,14,15,10) 159.4806 calculate D2E/DX2 analytically ! ! D98 D(20,14,15,21) 5.5874 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404171 -0.000002 0.418612 2 6 0 -0.758510 -0.694607 -0.970974 3 6 0 -0.758510 0.694611 -0.970969 4 1 0 -2.200172 -0.000011 1.498173 5 1 0 -0.506228 -1.344608 -1.792172 6 1 0 -0.506242 1.344611 -1.792172 7 1 0 -3.487557 0.000001 0.240055 8 8 0 -1.815855 1.147925 -0.185669 9 8 0 -1.815862 -1.147924 -0.185691 10 6 0 0.792322 -0.779095 1.416692 11 6 0 0.792326 0.779082 1.416696 12 6 0 1.194038 1.364528 0.078237 13 6 0 2.109643 0.703884 -0.726677 14 6 0 2.109649 -0.703870 -0.726680 15 6 0 1.194056 -1.364529 0.078236 16 1 0 1.507518 -1.141924 2.167959 17 1 0 -0.181069 1.183530 1.715270 18 1 0 1.088649 2.444700 -0.012295 19 1 0 2.649308 1.244402 -1.501917 20 1 0 2.649317 -1.244379 -1.501925 21 1 0 1.088677 -2.444701 -0.012311 22 1 0 -0.181082 -1.183541 1.715238 23 1 0 1.507550 1.141901 2.167941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263101 0.000000 3 C 2.263100 1.389218 0.000000 4 H 1.098666 2.942370 2.942372 0.000000 5 H 3.209006 1.077271 2.212789 3.937481 0.000000 6 H 3.209001 2.212785 1.077271 3.937484 2.689219 7 H 1.098002 3.065415 3.065413 1.800061 3.850486 8 O 1.424432 2.264863 1.392899 2.073832 3.241712 9 O 1.424435 1.392896 2.264860 2.073836 2.081972 10 C 3.438127 2.848362 3.205903 3.093320 3.507541 11 C 3.438130 3.205904 2.848363 3.093326 4.061174 12 C 3.863276 3.025446 2.315613 3.924136 3.705233 13 C 4.709741 3.200275 2.878553 4.901013 3.489180 14 C 4.709745 2.878559 3.200275 4.901015 2.896313 15 C 3.863292 2.315632 3.025459 3.924145 2.527803 16 H 4.434581 3.897163 4.284929 3.936946 4.447347 17 H 2.832711 3.328174 2.790763 2.350463 4.335823 18 H 4.285095 3.766472 2.719166 4.367433 4.480006 19 H 5.547488 3.956625 3.492478 5.836657 4.092020 20 H 5.547493 3.492484 3.956625 5.836659 3.170450 21 H 4.285118 2.719184 3.766484 4.367448 2.630937 22 H 2.832689 2.790737 3.328151 2.350444 3.526129 23 H 4.434598 4.284924 3.897160 3.936973 5.091220 6 7 8 9 10 6 H 0.000000 7 H 3.850476 0.000000 8 O 2.081976 2.072090 0.000000 9 O 3.241700 2.072090 2.295849 0.000000 10 C 4.061183 4.506532 3.617120 3.083227 0.000000 11 C 3.507554 4.506534 3.083217 3.617132 1.558177 12 C 2.527801 4.879083 3.029194 3.929576 2.558898 13 C 2.896319 5.723519 3.987405 4.373951 2.920375 14 C 3.489188 5.723524 4.373948 3.987416 2.516953 15 C 3.705250 4.879101 3.929585 3.029221 1.515120 16 H 5.091240 5.474631 4.672021 4.072414 1.098887 17 H 3.526164 3.809181 2.507461 3.423723 2.211003 18 H 2.630938 5.194410 3.185565 4.623116 3.538738 19 H 3.170455 6.499547 4.656125 5.233872 4.007645 20 H 4.092025 6.499554 5.233871 4.656136 3.490451 21 H 4.480018 5.194437 4.623129 3.185599 2.214525 22 H 4.335805 3.809162 3.423692 2.507450 1.095546 23 H 4.447353 5.474648 4.072412 4.672039 2.183152 11 12 13 14 15 11 C 0.000000 12 C 1.515121 0.000000 13 C 2.516948 1.386604 0.000000 14 C 2.920368 2.400938 1.407754 0.000000 15 C 2.558892 2.729057 2.400941 1.386604 0.000000 16 H 2.183154 3.278339 3.485467 2.988877 2.124795 17 H 1.095547 2.145590 3.382385 3.843538 3.326177 18 H 2.214522 1.089070 2.140843 3.386190 3.811762 19 H 3.490445 2.151541 1.088299 2.165176 3.379521 20 H 4.007638 3.379518 2.165176 1.088300 2.151541 21 H 3.538737 3.811761 3.386189 2.140841 1.089071 22 H 2.211004 3.326166 3.843533 3.382380 2.145585 23 H 1.098887 2.124786 2.988844 3.485430 3.278313 16 17 18 19 20 16 H 0.000000 17 H 2.909294 0.000000 18 H 4.218155 2.487411 0.000000 19 H 4.523961 4.285444 2.468875 0.000000 20 H 3.844769 4.925055 4.273638 2.488781 0.000000 21 H 2.574147 4.214362 4.889401 4.273637 2.468870 22 H 1.748730 2.367071 4.214347 4.925048 4.285440 23 H 2.283825 1.748736 2.574139 3.844733 4.523923 21 22 23 21 H 0.000000 22 H 2.487416 0.000000 23 H 4.218136 2.909312 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404171 0.000002 0.418612 2 6 0 0.758510 0.694607 -0.970974 3 6 0 0.758510 -0.694611 -0.970969 4 1 0 2.200172 0.000011 1.498173 5 1 0 0.506228 1.344608 -1.792172 6 1 0 0.506242 -1.344611 -1.792172 7 1 0 3.487557 -0.000001 0.240055 8 8 0 1.815855 -1.147925 -0.185669 9 8 0 1.815862 1.147924 -0.185691 10 6 0 -0.792322 0.779095 1.416692 11 6 0 -0.792326 -0.779082 1.416696 12 6 0 -1.194038 -1.364528 0.078237 13 6 0 -2.109643 -0.703884 -0.726677 14 6 0 -2.109649 0.703870 -0.726680 15 6 0 -1.194056 1.364529 0.078236 16 1 0 -1.507518 1.141924 2.167959 17 1 0 0.181069 -1.183530 1.715270 18 1 0 -1.088649 -2.444700 -0.012295 19 1 0 -2.649308 -1.244402 -1.501917 20 1 0 -2.649317 1.244379 -1.501925 21 1 0 -1.088677 2.444701 -0.012311 22 1 0 0.181082 1.183541 1.715238 23 1 0 -1.507550 -1.141901 2.167941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100737 1.0127362 0.9486741 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.543224559217 0.000003274860 0.791061989849 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.543224559217 0.000003274860 0.791061989849 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.543224559217 0.000003274860 0.791061989849 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.543224559217 0.000003274860 0.791061989849 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.433376114090 1.312616856562 -1.834874988243 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.433376114090 1.312616856562 -1.834874988243 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.433376114090 1.312616856562 -1.834874988243 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.433376114090 1.312616856562 -1.834874988243 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.433375809201 -1.312624702313 -1.834865539613 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.433375809201 -1.312624702313 -1.834865539613 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.433375809201 -1.312624702313 -1.834865539613 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.433375809201 -1.312624702313 -1.834865539613 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.157722317837 0.000020327166 2.831136623593 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.157722317837 0.000020327166 2.831136623593 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.956632368487 2.540940788032 -3.386714309117 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.956632368487 2.540940788032 -3.386714309117 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.956658234457 -2.540946633324 -3.386714309117 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.956658234457 -2.540946633324 -3.386714309117 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.590527395419 -0.000002632087 0.453638160739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.590527395419 -0.000002632087 0.453638160739 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.431468187690 -2.169264246569 -0.350863607458 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.431468187690 -2.169264246569 -0.350863607458 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.431468187690 -2.169264246569 -0.350863607458 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.431468187690 -2.169264246569 -0.350863607458 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.431481919637 2.169261605889 -0.350905181433 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.431481919637 2.169261605889 -0.350905181433 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.431481919637 2.169261605889 -0.350905181433 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.431481919637 2.169261605889 -0.350905181433 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.497271625483 1.472276378435 2.677159848559 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.497271625483 1.472276378435 2.677159848559 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.497271625483 1.472276378435 2.677159848559 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.497271625483 1.472276378435 2.677159848559 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.497279526357 -1.472251418125 2.677167407464 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.497279526357 -1.472251418125 2.677167407464 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.497279526357 -1.472251418125 2.677167407464 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.497279526357 -1.472251418125 2.677167407464 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.256405319137 -2.578583935556 0.147846457368 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -2.256405319137 -2.578583935556 0.147846457368 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -2.256405319137 -2.578583935556 0.147846457368 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.256405319137 -2.578583935556 0.147846457368 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -3.986647870048 -1.330147503276 -1.373220563158 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -3.986647870048 -1.330147503276 -1.373220563158 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -3.986647870048 -1.330147503276 -1.373220563158 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -3.986647870048 -1.330147503276 -1.373220563158 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -3.986658899448 1.330122019199 -1.373226232336 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -3.986658899448 1.330122019199 -1.373226232336 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -3.986658899448 1.330122019199 -1.373226232336 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -3.986658899448 1.330122019199 -1.373226232336 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -2.256438735268 2.578586395482 0.147844567642 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -2.256438735268 2.578586395482 0.147844567642 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -2.256438735268 2.578586395482 0.147844567642 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -2.256438735268 2.578586395482 0.147844567642 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -2.848796117189 2.157923978466 4.096848731234 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -2.848796117189 2.157923978466 4.096848731234 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 0.342170354000 -2.236547586747 3.241390497864 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 0.342170354000 -2.236547586747 3.241390497864 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -2.057249208781 -4.619813215097 -0.023234228895 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -2.057249208781 -4.619813215097 -0.023234228895 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -5.006467042178 -2.351578374732 -2.838211850416 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -5.006467042178 -2.351578374732 -2.838211850416 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -5.006483503506 2.351536119999 -2.838226968225 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -5.006483503506 2.351536119999 -2.838226968225 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -2.057301048048 4.619815628767 -0.023264464513 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -2.057301048048 4.619815628767 -0.023264464513 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.342195439935 2.236568340345 3.241330026628 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 0.342195439935 2.236568340345 3.241330026628 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.848857089651 -2.157879806964 4.096814716163 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -2.848857089651 -2.157879806964 4.096814716163 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 650.5327478616 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=0.12D-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= 1.04D-06 1.29D-04. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.37D-13 1.21D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.26D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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 -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18944 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66108 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87777 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16023 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54539 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 2 2S 0.00002 0.00035 0.04864 -0.00058 0.00000 3 2PX -0.00001 -0.00016 -0.00077 -0.00008 0.00000 4 2PY 0.00042 -0.00003 0.00000 0.00000 -0.00008 5 2PZ -0.00001 -0.00021 -0.00067 -0.00010 0.00000 6 3S -0.00019 -0.00285 -0.01350 0.00274 0.00000 7 3PX 0.00003 0.00043 0.00060 -0.00136 0.00000 8 3PY -0.00113 0.00008 0.00000 0.00000 -0.00025 9 3PZ 0.00004 0.00058 -0.00001 -0.00099 0.00000 10 4XX 0.00001 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00003 0.00039 -0.00875 0.00003 0.00000 12 4ZZ 0.00001 0.00010 -0.00878 0.00002 0.00000 13 4XY -0.00013 0.00001 0.00000 0.00000 -0.00002 14 4XZ 0.00001 0.00009 0.00006 0.00025 0.00000 15 4YZ -0.00017 0.00001 0.00000 0.00000 -0.00003 16 2 C 1S 0.00001 0.00000 -0.00012 0.70196 0.70245 17 2S 0.00019 0.00025 -0.00038 0.03460 0.03561 18 2PX 0.00022 0.00014 0.00006 0.00041 0.00036 19 2PY 0.00010 0.00011 0.00014 0.00024 -0.00010 20 2PZ 0.00018 0.00011 0.00002 0.00060 0.00067 21 3S -0.00187 -0.00127 0.00089 -0.00716 -0.01899 22 3PX -0.00104 -0.00038 0.00066 0.00005 -0.00024 23 3PY -0.00045 -0.00046 -0.00057 -0.00047 0.00480 24 3PZ -0.00093 -0.00025 0.00080 -0.00080 -0.00264 25 4XX 0.00011 0.00005 0.00007 -0.00639 -0.00611 26 4YY 0.00015 -0.00001 -0.00003 -0.00645 -0.00590 27 4ZZ 0.00006 0.00001 -0.00003 -0.00635 -0.00605 28 4XY 0.00004 0.00007 -0.00004 0.00009 -0.00002 29 4XZ 0.00006 0.00003 0.00018 0.00019 0.00019 30 4YZ 0.00003 0.00007 0.00000 -0.00007 -0.00001 31 3 C 1S -0.00001 0.00000 -0.00012 0.70211 -0.70230 32 2S -0.00016 0.00027 -0.00038 0.03460 -0.03560 33 2PX -0.00020 0.00017 0.00006 0.00041 -0.00036 34 2PY 0.00008 -0.00013 -0.00014 -0.00024 -0.00010 35 2PZ -0.00016 0.00013 0.00002 0.00060 -0.00067 36 3S 0.00168 -0.00151 0.00089 -0.00716 0.01899 37 3PX 0.00098 -0.00052 0.00066 0.00005 0.00024 38 3PY -0.00038 0.00052 0.00057 0.00047 0.00480 39 3PZ 0.00089 -0.00037 0.00080 -0.00080 0.00264 40 4XX -0.00010 0.00007 0.00007 -0.00639 0.00611 41 4YY -0.00015 0.00001 -0.00003 -0.00645 0.00589 42 4ZZ -0.00006 0.00002 -0.00003 -0.00635 0.00604 43 4XY 0.00003 -0.00007 0.00004 -0.00009 -0.00002 44 4XZ -0.00006 0.00004 0.00018 0.00019 -0.00019 45 4YZ 0.00002 -0.00007 0.00000 0.00007 -0.00001 46 4 H 1S 0.00001 0.00011 -0.00007 -0.00013 0.00000 47 2S 0.00001 0.00017 0.00276 -0.00005 0.00000 48 5 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 49 2S -0.00005 0.00011 0.00039 0.00139 0.00070 50 6 H 1S -0.00003 0.00011 0.00006 -0.00026 0.00012 51 2S 0.00006 0.00010 0.00039 0.00139 -0.00070 52 7 H 1S 0.00001 0.00018 -0.00018 -0.00007 0.00000 53 2S 0.00001 0.00013 0.00240 0.00015 0.00000 54 8 O 1S -0.65357 0.74720 -0.00007 -0.00003 0.00014 55 2S -0.01689 0.01941 0.00001 0.00009 0.00035 56 2PX 0.00017 -0.00020 -0.00009 0.00008 -0.00006 57 2PY -0.00060 0.00065 0.00000 0.00004 0.00003 58 2PZ 0.00008 -0.00006 -0.00006 0.00006 -0.00002 59 3S -0.00883 0.00981 0.00114 0.00000 -0.00352 60 3PX 0.00031 -0.00020 0.00053 -0.00028 0.00045 61 3PY -0.00018 0.00035 -0.00039 -0.00072 -0.00031 62 3PZ 0.00010 -0.00011 0.00039 -0.00014 -0.00008 63 4XX 0.00543 -0.00617 -0.00010 -0.00015 0.00038 64 4YY 0.00544 -0.00628 -0.00050 -0.00004 0.00038 65 4ZZ 0.00543 -0.00618 -0.00002 -0.00008 0.00034 66 4XY 0.00001 0.00000 -0.00016 0.00009 -0.00017 67 4XZ 0.00001 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3PZ -0.00045 0.00011 -0.00041 -0.00027 0.00056 108 4XX -0.00003 0.00000 -0.00003 -0.00006 0.00011 109 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 110 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 111 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 112 4XZ 0.00003 -0.00001 0.00003 0.00001 -0.00003 113 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 114 12 C 1S 0.00002 -0.00001 0.00004 -0.00011 0.00022 115 2S 0.00012 -0.00009 0.00012 -0.00041 0.00085 116 2PX 0.00000 0.00002 0.00003 -0.00010 0.00008 117 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 118 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 119 3S -0.00101 0.00054 -0.00079 0.00148 -0.00369 120 3PX -0.00002 -0.00013 -0.00019 0.00090 -0.00076 121 3PY -0.00046 0.00018 -0.00067 0.00037 -0.00137 122 3PZ -0.00003 -0.00023 -0.00037 0.00000 0.00002 123 4XX -0.00002 0.00002 0.00004 -0.00005 0.00013 124 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 125 4ZZ 0.00002 0.00000 0.00003 -0.00013 0.00020 126 4XY 0.00001 -0.00002 -0.00002 0.00007 -0.00010 127 4XZ -0.00002 0.00000 -0.00003 -0.00009 0.00012 128 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 129 13 C 1S -0.00002 0.00001 -0.00002 -0.00008 0.00004 130 2S -0.00009 0.00007 -0.00007 -0.00010 0.00006 131 2PX -0.00001 0.00000 -0.00002 -0.00007 0.00005 132 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 133 2PZ 0.00001 -0.00002 0.00001 0.00003 0.00001 134 3S 0.00102 -0.00057 0.00019 0.00041 0.00110 135 3PX 0.00041 -0.00021 0.00024 -0.00002 0.00054 136 3PY 0.00025 0.00009 0.00025 -0.00017 0.00035 137 3PZ 0.00027 -0.00008 0.00019 -0.00007 0.00056 138 4XX -0.00001 0.00000 -0.00001 -0.00006 0.00003 139 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 140 4ZZ -0.00003 0.00003 -0.00003 -0.00007 0.00004 141 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 142 4XZ 0.00002 -0.00002 0.00002 0.00000 -0.00001 143 4YZ -0.00001 0.00000 0.00000 -0.00006 0.00006 144 14 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 145 2S 0.00010 0.00005 -0.00007 -0.00010 -0.00006 146 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 147 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 148 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 149 3S -0.00109 -0.00043 0.00019 0.00041 -0.00110 150 3PX -0.00044 -0.00015 0.00024 -0.00002 -0.00054 151 3PY 0.00024 -0.00012 -0.00025 0.00017 0.00035 152 3PZ -0.00028 -0.00004 0.00019 -0.00007 -0.00056 153 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 154 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 155 4ZZ 0.00003 0.00003 -0.00003 -0.00007 -0.00004 156 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 157 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 158 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 159 15 C 1S -0.00002 -0.00001 0.00004 -0.00011 -0.00022 160 2S -0.00013 -0.00007 0.00012 -0.00041 -0.00085 161 2PX 0.00000 0.00002 0.00003 -0.00010 -0.00008 162 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 163 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 164 3S 0.00108 0.00040 -0.00079 0.00148 0.00369 165 3PX 0.00000 -0.00013 -0.00019 0.00090 0.00076 166 3PY 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0.32147 188 23 H 1S 0.52953 189 2S 0.32409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669056 -0.058175 -0.058175 0.360626 0.005649 0.005649 2 C -0.058175 4.923715 0.490226 0.004887 0.381029 -0.042179 3 C -0.058175 0.490226 4.923718 0.004887 -0.042178 0.381030 4 H 0.360626 0.004887 0.004887 0.665515 -0.000394 -0.000394 5 H 0.005649 0.381029 -0.042178 -0.000394 0.540699 -0.000191 6 H 0.005649 -0.042179 0.381030 -0.000394 -0.000191 0.540700 7 H 0.366220 0.003982 0.003982 -0.072755 0.000081 0.000081 8 O 0.255654 -0.039175 0.230645 -0.050937 0.002500 -0.036733 9 O 0.255655 0.230647 -0.039175 -0.050936 -0.036733 0.002500 10 C -0.000447 -0.004119 -0.014420 0.000522 0.000461 0.000286 11 C -0.000447 -0.014421 -0.004120 0.000522 0.000286 0.000461 12 C 0.000261 -0.006324 0.109657 0.000714 0.001041 -0.018627 13 C -0.000126 -0.022835 -0.016895 -0.000062 0.002106 -0.004214 14 C -0.000126 -0.016894 -0.022834 -0.000062 -0.004214 0.002106 15 C 0.000261 0.109654 -0.006324 0.000714 -0.018627 0.001041 16 H -0.000014 0.002064 0.000341 0.000088 -0.000059 0.000003 17 H -0.000292 0.000553 -0.010508 -0.001803 -0.000050 0.000522 18 H -0.000038 0.001100 -0.008902 0.000009 -0.000034 -0.000380 19 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 20 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 21 H -0.000038 -0.008902 0.001099 0.000009 -0.000380 -0.000034 22 H -0.000292 -0.010509 0.000553 -0.001803 0.000522 -0.000050 23 H -0.000014 0.000341 0.002064 0.000088 0.000003 -0.000059 7 8 9 10 11 12 1 C 0.366220 0.255654 0.255655 -0.000447 -0.000447 0.000261 2 C 0.003982 -0.039175 0.230647 -0.004119 -0.014421 -0.006324 3 C 0.003982 0.230645 -0.039175 -0.014420 -0.004120 0.109657 4 H -0.072755 -0.050937 -0.050936 0.000522 0.000522 0.000714 5 H 0.000081 0.002500 -0.036733 0.000461 0.000286 0.001041 6 H 0.000081 -0.036733 0.002500 0.000286 0.000461 -0.018627 7 H 0.618324 -0.035476 -0.035476 0.000065 0.000065 -0.000074 8 O -0.035476 8.190568 -0.042485 0.000320 -0.004498 -0.010797 9 O -0.035476 -0.042485 8.190565 -0.004499 0.000320 -0.000388 10 C 0.000065 0.000320 -0.004499 5.060583 0.333678 -0.033023 11 C 0.000065 -0.004498 0.000320 0.333678 5.060584 0.374476 12 C -0.000074 -0.010797 -0.000388 -0.033023 0.374476 4.999268 13 C 0.000006 0.000580 0.000474 -0.031231 -0.023519 0.553419 14 C 0.000006 0.000474 0.000580 -0.023519 -0.031231 -0.043943 15 C -0.000074 -0.000388 -0.010796 0.374477 -0.033024 -0.022710 16 H -0.000002 -0.000028 0.000029 0.375820 -0.034061 0.002384 17 H 0.000259 0.013080 0.000124 -0.027675 0.352747 -0.033815 18 H 0.000000 0.000523 -0.000011 0.005215 -0.051200 0.361913 19 H 0.000000 -0.000014 0.000001 -0.000156 0.005698 -0.052127 20 H 0.000000 0.000001 -0.000014 0.005698 -0.000156 0.006077 21 H 0.000000 -0.000011 0.000523 -0.051200 0.005215 0.000137 22 H 0.000259 0.000124 0.013081 0.352746 -0.027674 0.001388 23 H -0.000002 0.000029 -0.000028 -0.034060 0.375820 -0.039435 13 14 15 16 17 18 1 C -0.000126 -0.000126 0.000261 -0.000014 -0.000292 -0.000038 2 C -0.022835 -0.016894 0.109654 0.002064 0.000553 0.001100 3 C -0.016895 -0.022834 -0.006324 0.000341 -0.010508 -0.008902 4 H -0.000062 -0.000062 0.000714 0.000088 -0.001803 0.000009 5 H 0.002106 -0.004214 -0.018627 -0.000059 -0.000050 -0.000034 6 H -0.004214 0.002106 0.001041 0.000003 0.000522 -0.000380 7 H 0.000006 0.000006 -0.000074 -0.000002 0.000259 0.000000 8 O 0.000580 0.000474 -0.000388 -0.000028 0.013080 0.000523 9 O 0.000474 0.000580 -0.010796 0.000029 0.000124 -0.000011 10 C -0.031231 -0.023519 0.374477 0.375820 -0.027675 0.005215 11 C -0.023519 -0.031231 -0.033024 -0.034061 0.352747 -0.051200 12 C 0.553419 -0.043943 -0.022710 0.002384 -0.033815 0.361913 13 C 4.906233 0.509926 -0.043944 0.001688 0.003493 -0.042416 14 C 0.509926 4.906227 0.553423 -0.005863 0.001074 0.007379 15 C -0.043944 0.553423 4.999266 -0.039434 0.001389 0.000137 16 H 0.001688 -0.005863 -0.039434 0.602096 0.004405 -0.000112 17 H 0.003493 0.001074 0.001389 0.004405 0.605941 -0.000666 18 H -0.042416 0.007379 0.000137 -0.000112 -0.000666 0.613634 19 H 0.367131 -0.051751 0.006077 -0.000001 -0.000199 -0.007995 20 H -0.051751 0.367130 -0.052127 -0.000050 0.000017 -0.000145 21 H 0.007379 -0.042416 0.361913 -0.000656 -0.000156 -0.000004 22 H 0.001074 0.003493 -0.033816 -0.042569 -0.012411 -0.000156 23 H -0.005863 0.001688 0.002384 -0.012447 -0.042568 -0.000656 19 20 21 22 23 1 C 0.000000 0.000000 -0.000038 -0.000292 -0.000014 2 C -0.000074 0.000631 -0.008902 -0.010509 0.000341 3 C 0.000631 -0.000074 0.001099 0.000553 0.002064 4 H 0.000000 0.000000 0.000009 -0.001803 0.000088 5 H 0.000020 0.000298 -0.000380 0.000522 0.000003 6 H 0.000298 0.000020 -0.000034 -0.000050 -0.000059 7 H 0.000000 0.000000 0.000000 0.000259 -0.000002 8 O -0.000014 0.000001 -0.000011 0.000124 0.000029 9 O 0.000001 -0.000014 0.000523 0.013081 -0.000028 10 C -0.000156 0.005698 -0.051200 0.352746 -0.034060 11 C 0.005698 -0.000156 0.005215 -0.027674 0.375820 12 C -0.052127 0.006077 0.000137 0.001388 -0.039435 13 C 0.367131 -0.051751 0.007379 0.001074 -0.005863 14 C -0.051751 0.367130 -0.042416 0.003493 0.001688 15 C 0.006077 -0.052127 0.361913 -0.033816 0.002384 16 H -0.000001 -0.000050 -0.000656 -0.042569 -0.012447 17 H -0.000199 0.000017 -0.000156 -0.012411 -0.042568 18 H -0.007995 -0.000145 -0.000004 -0.000156 -0.000656 19 H 0.624220 -0.007408 -0.000145 0.000017 -0.000050 20 H -0.007408 0.624220 -0.007995 -0.000199 -0.000001 21 H -0.000145 -0.007995 0.613634 -0.000666 -0.000112 22 H 0.000017 -0.000199 -0.000666 0.605944 0.004405 23 H -0.000050 -0.000001 -0.000112 0.004405 0.602095 Mulliken charges: 1 1 C 0.199155 2 C 0.074775 3 C 0.074773 4 H 0.140562 5 H 0.168164 6 H 0.168163 7 H 0.150527 8 O -0.473958 9 O -0.473957 10 C -0.285525 11 C -0.285524 12 C -0.149471 13 C -0.110654 14 C -0.110653 15 C -0.149471 16 H 0.146377 17 H 0.146539 18 H 0.122804 19 H 0.115826 20 H 0.115826 21 H 0.122804 22 H 0.146540 23 H 0.146378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490244 2 C 0.242939 3 C 0.242937 8 O -0.473958 9 O -0.473957 10 C 0.007392 11 C 0.007393 12 C -0.026667 13 C 0.005173 14 C 0.005173 15 C -0.026667 APT charges: 1 1 C 0.788460 2 C 0.345741 3 C 0.345732 4 H -0.070692 5 H 0.008165 6 H 0.008164 7 H -0.078371 8 O -0.678493 9 O -0.678502 10 C 0.068942 11 C 0.068940 12 C 0.123517 13 C -0.099194 14 C -0.099184 15 C 0.123509 16 H -0.041895 17 H -0.021293 18 H -0.027091 19 H 0.001912 20 H 0.001911 21 H -0.027092 22 H -0.021293 23 H -0.041894 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.639396 2 C 0.353906 3 C 0.353897 8 O -0.678493 9 O -0.678502 10 C 0.005754 11 C 0.005753 12 C 0.096426 13 C -0.097282 14 C -0.097272 15 C 0.096418 Electronic spatial extent (au): = 1462.8836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2913 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0612 YY= -66.2575 ZZ= -61.0980 XY= 0.0000 XZ= 2.5919 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5890 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5919 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3334 YYY= 0.0000 ZZZ= -4.5891 XYY= -4.5858 XXY= -0.0001 XXZ= 2.3227 XZZ= 4.2931 YZZ= 0.0000 YYZ= -4.6297 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3606 YYYY= -454.0212 ZZZZ= -400.8053 XXXY= 0.0000 XXXZ= 25.2429 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= -1.4207 ZZZY= 0.0000 XXYY= -270.3085 XXZZ= -230.4607 YYZZ= -137.0167 XXYZ= 0.0001 YYXZ= 2.4751 ZZXY= -0.0001 N-N= 6.505327478616D+02 E-N=-2.466034053718D+03 KE= 4.958567203559D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026295 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186434 15.890011 7 O -10.186413 15.884503 8 O -10.180368 15.882764 9 O -10.180191 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296511 13 O -1.013195 2.785728 14 O -0.829083 1.400528 15 O -0.765910 1.721691 16 O -0.733694 1.473751 17 O -0.728676 1.513930 18 O -0.643758 1.895230 19 O -0.614530 1.756569 20 O -0.603987 1.457178 21 O -0.584675 1.408521 22 O -0.532373 1.336097 23 O -0.511536 1.178834 24 O -0.494177 0.996016 25 O -0.470195 1.352495 26 O -0.446714 1.573905 27 O -0.443552 1.142770 28 O -0.441051 1.573988 29 O -0.405579 1.357444 30 O -0.397902 1.212978 31 O -0.389633 1.719195 32 O -0.384146 1.292270 33 O -0.373286 1.574904 34 O -0.355257 2.366931 35 O -0.348815 1.413638 36 O -0.328580 1.796844 37 O -0.319423 1.470108 38 O -0.317078 1.391307 39 O -0.286258 1.368465 40 O -0.198004 1.279520 41 O -0.185597 1.798745 42 V -0.006986 1.479530 43 V 0.010187 1.673707 44 V 0.083784 0.940028 45 V 0.112323 0.984452 46 V 0.119131 1.770414 47 V 0.122473 1.842682 48 V 0.123160 1.000009 49 V 0.135170 1.073443 50 V 0.144245 1.535425 51 V 0.145259 1.041207 52 V 0.163939 1.653316 53 V 0.171443 1.388442 54 V 0.177647 1.367758 55 V 0.192699 1.270980 56 V 0.197768 2.353246 57 V 0.203002 1.219674 58 V 0.228869 1.314638 59 V 0.236120 1.143555 60 V 0.242717 1.412503 61 V 0.249117 1.439816 62 V 0.304390 1.683469 63 V 0.313627 1.479594 64 V 0.326618 1.752223 65 V 0.370135 2.525702 66 V 0.432161 1.929594 67 V 0.473979 1.814285 68 V 0.477974 1.842652 69 V 0.491398 1.616000 70 V 0.508301 2.036338 71 V 0.523168 2.095561 72 V 0.546530 2.522661 73 V 0.547873 1.755778 74 V 0.548669 2.108148 75 V 0.568904 2.371506 76 V 0.579347 2.171884 77 V 0.607436 2.323839 78 V 0.613355 1.950980 79 V 0.618228 1.942449 80 V 0.636306 2.358893 81 V 0.663091 2.521672 82 V 0.678634 2.532032 83 V 0.712831 2.399499 84 V 0.722928 2.418496 85 V 0.740943 2.512539 86 V 0.751900 2.579599 87 V 0.775360 2.174400 88 V 0.795753 2.393726 89 V 0.798775 2.614826 90 V 0.810695 2.533189 91 V 0.828476 2.500808 92 V 0.842088 2.285695 93 V 0.854433 2.766061 94 V 0.864506 2.706420 95 V 0.880608 2.597124 96 V 0.884454 2.489087 97 V 0.885198 2.710974 98 V 0.887089 2.868348 99 V 0.898055 2.577260 100 V 0.913838 2.700584 101 V 0.937169 2.656014 102 V 0.940298 2.589382 103 V 0.951231 2.714960 104 V 1.007937 2.256275 105 V 1.014394 2.336090 106 V 1.022961 2.836240 107 V 1.027238 2.465151 108 V 1.092084 3.076107 109 V 1.099201 2.654243 110 V 1.114147 2.823434 111 V 1.149211 2.615996 112 V 1.151852 2.999968 113 V 1.189444 2.470873 114 V 1.204050 2.548116 115 V 1.251270 2.394749 116 V 1.264399 2.522639 117 V 1.367271 2.620174 118 V 1.370441 2.851782 119 V 1.398334 2.557571 120 V 1.427081 2.655355 121 V 1.432160 2.569734 122 V 1.438590 2.643680 123 V 1.475740 2.604530 124 V 1.492044 2.727387 125 V 1.526425 2.731796 126 V 1.585282 2.729115 127 V 1.639983 2.848155 128 V 1.661085 2.867816 129 V 1.720437 2.847530 130 V 1.723417 2.956239 131 V 1.758456 2.890049 132 V 1.770893 3.084046 133 V 1.794192 3.089685 134 V 1.860013 3.080351 135 V 1.877775 3.223078 136 V 1.885340 3.369061 137 V 1.908418 3.243891 138 V 1.935610 3.247699 139 V 1.958246 3.419531 140 V 1.976515 3.549591 141 V 1.978374 3.699246 142 V 1.981021 3.551731 143 V 2.000540 3.502528 144 V 2.019371 3.666295 145 V 2.041580 3.521371 146 V 2.088894 3.490919 147 V 2.120236 3.689742 148 V 2.140819 3.517842 149 V 2.160228 3.640707 150 V 2.230105 3.505942 151 V 2.254876 3.549620 152 V 2.262029 3.557645 153 V 2.279879 3.600170 154 V 2.291942 3.680047 155 V 2.309597 3.817649 156 V 2.318543 3.601889 157 V 2.371182 3.779164 158 V 2.401510 3.844975 159 V 2.434366 3.875130 160 V 2.448093 3.771408 161 V 2.451438 3.854167 162 V 2.484078 3.927510 163 V 2.522271 3.909309 164 V 2.545385 4.007286 165 V 2.598902 4.362550 166 V 2.627404 4.427863 167 V 2.645179 4.262195 168 V 2.675689 4.223215 169 V 2.692961 4.304458 170 V 2.694418 4.369072 171 V 2.736157 4.291621 172 V 2.765937 4.303072 173 V 2.803888 4.577622 174 V 2.866863 4.485896 175 V 2.879938 4.651899 176 V 2.944567 4.768118 177 V 3.105772 4.916570 178 V 3.131193 4.838745 179 V 4.006241 10.862527 180 V 4.105767 10.794568 181 V 4.127666 10.147708 182 V 4.252017 10.394698 183 V 4.268091 10.250123 184 V 4.362063 10.479353 185 V 4.370177 10.258838 186 V 4.448571 10.340539 187 V 4.489348 10.367746 188 V 4.649656 10.705343 189 V 4.874517 11.552589 Total kinetic energy from orbitals= 4.958567203560D+02 Exact polarizability: 121.188 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.011 0.000 180.117 8.212 0.000 127.239 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 --- -528.8167 -6.6038 -0.0005 0.0007 0.0010 1.3115 Low frequencies --- 12.4757 98.5170 123.2221 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6106869 5.1133947 9.0151482 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 -- -528.8167 98.5122 123.2185 Red. masses -- 6.9480 4.2689 2.4719 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4124 0.0098 10.0996 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.00 0.18 0.00 -0.18 0.00 0.15 2 6 0.28 -0.10 -0.20 -0.05 -0.06 -0.06 0.00 0.00 -0.02 3 6 0.28 0.10 -0.20 0.05 -0.06 0.06 0.00 0.00 -0.02 4 1 0.04 0.00 0.01 0.00 0.30 0.00 -0.67 0.00 0.06 5 1 -0.23 0.15 0.19 -0.07 -0.18 -0.15 -0.04 0.00 -0.01 6 1 -0.23 -0.15 0.19 0.07 -0.18 0.15 -0.04 0.00 -0.01 7 1 0.04 0.00 0.01 0.00 0.18 0.00 -0.11 0.00 0.63 8 8 0.03 -0.02 0.03 0.03 0.08 0.15 0.09 0.01 -0.13 9 8 0.03 0.02 0.03 -0.03 0.08 -0.15 0.09 -0.01 -0.13 10 6 0.00 0.00 -0.02 0.07 -0.15 0.02 -0.03 0.00 0.04 11 6 0.00 0.00 -0.02 -0.07 -0.15 -0.02 -0.03 0.00 0.04 12 6 -0.33 -0.08 0.14 -0.19 -0.06 -0.01 0.01 0.00 0.03 13 6 -0.01 -0.06 0.03 -0.08 0.09 -0.02 0.02 0.00 0.02 14 6 -0.01 0.06 0.03 0.08 0.09 0.02 0.02 0.00 0.02 15 6 -0.33 0.08 0.14 0.19 -0.06 0.01 0.01 0.00 0.03 16 1 0.11 -0.02 0.10 0.07 -0.10 -0.02 -0.06 -0.01 0.02 17 1 0.03 -0.01 -0.14 -0.09 -0.24 -0.08 -0.04 -0.01 0.08 18 1 -0.16 -0.06 0.05 -0.31 -0.06 -0.07 0.02 0.00 0.03 19 1 0.16 0.01 -0.14 -0.14 0.17 -0.03 0.03 0.00 0.01 20 1 0.16 -0.01 -0.14 0.14 0.17 0.03 0.03 0.00 0.01 21 1 -0.16 0.06 0.05 0.31 -0.06 0.07 0.02 0.00 0.03 22 1 0.03 0.01 -0.14 0.09 -0.24 0.08 -0.04 0.01 0.08 23 1 0.11 0.02 0.10 -0.07 -0.10 0.02 -0.06 0.01 0.02 4 5 6 A A A Frequencies -- 135.1328 173.0469 200.0795 Red. masses -- 4.5136 4.0378 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4448 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 2 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 3 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 4 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 5 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 6 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 7 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 8 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 9 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 10 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 11 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 12 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 13 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 14 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 15 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 16 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 17 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 18 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 19 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 20 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 21 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 22 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 23 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 7 8 9 A A A Frequencies -- 244.2514 278.3656 369.6544 Red. masses -- 6.9582 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3914 0.2556 0.6298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.13 0.00 0.05 0.00 0.00 0.01 2 6 -0.12 -0.25 0.00 0.05 0.01 0.12 -0.12 0.00 0.16 3 6 0.12 -0.25 0.00 0.05 -0.01 0.12 -0.12 0.00 0.16 4 1 0.00 -0.08 0.00 0.04 0.00 0.04 -0.05 0.00 0.00 5 1 -0.22 -0.31 -0.01 0.08 -0.03 0.07 -0.18 -0.01 0.17 6 1 0.22 -0.31 0.01 0.08 0.03 0.07 -0.18 0.01 0.17 7 1 0.00 0.35 0.00 0.14 0.00 0.13 0.01 0.00 0.07 8 8 0.31 -0.06 -0.10 0.17 0.01 -0.01 0.03 0.01 -0.03 9 8 -0.31 -0.06 0.10 0.17 -0.01 -0.01 0.03 -0.01 -0.03 10 6 -0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 11 6 0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 12 6 0.06 0.10 -0.08 -0.05 0.01 -0.10 -0.12 -0.01 0.04 13 6 0.02 0.12 -0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 14 6 -0.02 0.12 0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 15 6 -0.06 0.10 0.08 -0.05 -0.01 -0.10 -0.12 0.01 0.04 16 1 -0.05 0.00 0.07 0.02 -0.01 -0.09 0.32 0.00 0.15 17 1 0.05 0.10 -0.06 0.01 0.00 -0.14 0.19 -0.01 -0.28 18 1 0.00 0.09 -0.06 -0.08 0.01 -0.12 -0.20 -0.03 0.08 19 1 0.02 0.14 -0.05 -0.46 0.00 0.23 0.15 -0.02 -0.18 20 1 -0.02 0.14 0.05 -0.46 0.00 0.23 0.15 0.02 -0.18 21 1 0.00 0.09 0.06 -0.08 -0.01 -0.12 -0.20 0.03 0.08 22 1 -0.05 0.10 0.06 0.01 0.00 -0.14 0.19 0.01 -0.28 23 1 0.05 0.00 -0.07 0.02 0.01 -0.09 0.32 0.00 0.15 10 11 12 A A A Frequencies -- 507.8316 539.4776 592.9182 Red. masses -- 4.7173 4.0279 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5676 0.8391 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 3 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 4 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 5 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 0.24 -0.04 -0.23 6 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 -0.24 -0.04 0.23 7 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 8 8 0.06 0.03 -0.06 0.01 -0.01 -0.01 0.05 0.03 -0.06 9 8 -0.06 0.03 0.06 -0.01 -0.01 0.01 -0.05 0.03 0.06 10 6 -0.02 -0.11 -0.05 -0.03 -0.15 -0.16 0.01 0.06 0.04 11 6 0.02 -0.11 0.05 0.03 -0.15 0.16 -0.01 0.06 -0.04 12 6 0.11 0.05 -0.02 0.02 0.03 0.14 -0.10 -0.03 -0.01 13 6 -0.14 0.04 0.20 0.21 0.14 0.00 0.04 -0.06 -0.16 14 6 0.14 0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.06 0.16 15 6 -0.11 0.05 0.02 -0.02 0.03 -0.14 0.10 -0.03 0.01 16 1 0.10 -0.10 0.06 -0.09 -0.09 -0.25 -0.17 0.03 -0.11 17 1 -0.02 -0.10 0.17 0.08 -0.09 0.12 0.05 0.08 -0.25 18 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 0.05 -0.02 0.02 19 1 -0.31 -0.03 0.37 0.45 0.05 -0.11 0.18 0.04 -0.33 20 1 0.31 -0.03 -0.37 -0.45 0.05 0.11 -0.18 0.04 0.33 21 1 0.03 0.03 0.06 0.01 0.05 0.10 -0.05 -0.02 -0.02 22 1 0.02 -0.10 -0.17 -0.08 -0.09 -0.12 -0.05 0.08 0.25 23 1 -0.10 -0.10 -0.06 0.09 -0.09 0.25 0.17 0.03 0.11 13 14 15 A A A Frequencies -- 595.6405 707.3941 745.7573 Red. masses -- 5.4318 1.2350 5.6447 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8943 31.6006 1.8727 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 2 6 0.05 0.02 -0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 3 6 0.05 -0.02 -0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 4 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 5 1 0.20 0.00 -0.14 -0.26 0.06 0.19 0.14 0.22 0.04 6 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 7 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 8 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 9 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 10 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 11 6 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 12 6 -0.02 0.31 0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 13 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 14 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 15 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 16 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 17 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 18 1 -0.04 0.30 0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 19 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 20 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 21 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 22 1 0.09 0.04 -0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 23 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 16 17 18 A A A Frequencies -- 782.8946 811.9934 834.9188 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7265 0.0033 19.2702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 2 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 3 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 4 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 5 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 6 1 0.37 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 7 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 8 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 9 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 10 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 11 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 12 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 13 6 -0.03 0.00 0.03 0.10 0.04 -0.02 0.06 0.01 0.00 14 6 -0.03 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 15 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 16 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 17 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.01 0.05 18 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 19 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 20 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 21 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 22 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.05 23 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 19 20 21 A A A Frequencies -- 840.1782 855.6453 875.8244 Red. masses -- 2.2463 1.4310 3.2618 Frc consts -- 0.9342 0.6173 1.4741 IR Inten -- 0.0201 0.2016 20.3584 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 2 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 3 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 5 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 6 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 7 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 10 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 11 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 12 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 13 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 14 6 -0.05 0.01 -0.05 0.02 0.01 -0.04 -0.04 0.02 0.03 15 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 16 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 17 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 18 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 19 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 20 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 21 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 22 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 23 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.8030 948.6883 961.8732 Red. masses -- 2.2214 3.1666 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6109 48.4156 1.5864 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 2 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 3 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 4 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 5 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 6 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 7 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 8 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 9 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 10 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 11 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 12 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 13 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 14 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 15 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 16 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 17 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 18 1 -0.05 0.11 0.25 0.06 -0.02 -0.08 0.50 0.07 -0.15 19 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.24 -0.10 0.20 20 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.24 0.10 0.20 21 1 0.05 0.11 -0.25 -0.06 -0.02 0.08 0.50 -0.07 -0.15 22 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 23 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 25 26 27 A A A Frequencies -- 962.4954 1007.0720 1012.0957 Red. masses -- 1.7863 5.4126 1.7601 Frc consts -- 0.9750 3.2343 1.0622 IR Inten -- 12.9732 19.6631 7.3892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.27 0.00 0.27 0.00 0.02 0.00 2 6 0.01 0.01 -0.01 -0.21 0.06 -0.18 -0.02 0.02 0.01 3 6 -0.01 0.01 0.01 -0.21 -0.06 -0.18 0.02 0.02 -0.01 4 1 0.00 0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 5 1 0.07 0.04 -0.01 -0.15 0.24 -0.08 0.08 -0.01 -0.05 6 1 -0.07 0.04 0.01 -0.15 -0.24 -0.08 -0.08 -0.01 0.05 7 1 0.00 0.06 0.00 0.27 0.00 0.26 0.00 0.02 0.00 8 8 0.00 -0.02 0.00 0.05 -0.16 0.02 -0.01 -0.01 0.00 9 8 0.00 -0.02 0.00 0.05 0.16 0.02 0.01 -0.01 0.00 10 6 -0.02 0.04 0.06 0.01 -0.02 -0.01 -0.02 -0.03 -0.08 11 6 0.02 0.04 -0.06 0.01 0.02 -0.01 0.02 -0.03 0.08 12 6 0.01 -0.10 -0.02 -0.02 -0.03 0.04 0.05 0.09 -0.04 13 6 -0.03 0.04 0.12 0.00 -0.01 -0.03 -0.08 -0.06 -0.05 14 6 0.03 0.04 -0.12 0.00 0.01 -0.03 0.08 -0.06 0.05 15 6 -0.01 -0.10 0.02 -0.02 0.03 0.04 -0.05 0.09 0.04 16 1 0.06 0.08 0.12 -0.04 -0.12 0.00 -0.01 -0.05 -0.06 17 1 -0.02 0.06 0.09 -0.02 -0.04 0.00 0.04 -0.01 0.05 18 1 -0.13 -0.11 -0.01 0.23 0.00 -0.02 -0.49 0.00 0.33 19 1 0.51 0.13 -0.33 -0.09 -0.01 0.04 0.15 0.02 -0.27 20 1 -0.51 0.13 0.33 -0.09 0.01 0.04 -0.15 0.02 0.27 21 1 0.13 -0.11 0.01 0.23 0.00 -0.02 0.49 0.00 -0.33 22 1 0.02 0.06 -0.09 -0.02 0.04 0.00 -0.04 -0.01 -0.05 23 1 -0.06 0.08 -0.12 -0.04 0.12 0.00 0.01 -0.05 0.06 28 29 30 A A A Frequencies -- 1022.2379 1053.6317 1071.1458 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1888 5.9471 96.9605 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 2 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 3 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 4 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 5 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 6 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 7 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 8 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 9 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 10 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 11 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 12 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 13 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 14 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 15 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 16 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 17 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 18 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 19 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 20 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 21 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 22 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 23 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 31 32 33 A A A Frequencies -- 1095.3074 1111.4557 1158.1906 Red. masses -- 3.1550 1.7231 1.4830 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6401 0.6255 6.9893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 2 6 0.13 0.00 0.21 0.01 -0.01 0.00 0.02 0.01 0.01 3 6 -0.13 0.00 -0.21 0.01 0.01 0.00 0.02 -0.01 0.01 4 1 0.00 0.19 0.00 0.01 0.00 0.01 0.61 0.00 0.29 5 1 0.58 -0.12 -0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 6 1 -0.58 -0.12 0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 7 1 0.00 0.16 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 8 8 0.10 0.04 0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 9 8 -0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 10 6 0.04 0.00 -0.01 0.02 -0.11 0.05 0.00 0.00 0.00 11 6 -0.04 0.00 0.01 0.02 0.11 0.05 0.00 0.00 0.00 12 6 0.02 -0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 13 6 0.02 0.01 0.01 0.04 0.10 0.03 0.00 0.00 0.00 14 6 -0.02 0.01 -0.01 0.04 -0.10 0.03 0.00 0.00 0.00 15 6 -0.02 -0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 16 1 -0.05 -0.01 -0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 17 1 0.01 0.05 -0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 18 1 -0.04 -0.03 0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 19 1 -0.01 0.01 0.02 -0.13 0.47 -0.10 -0.01 0.02 -0.01 20 1 0.01 0.01 -0.02 -0.13 -0.47 -0.10 -0.01 -0.02 -0.01 21 1 0.04 -0.03 -0.01 -0.10 -0.03 -0.31 0.02 0.00 0.02 22 1 -0.01 0.05 0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 23 1 0.05 -0.01 0.08 0.03 0.24 0.11 0.01 0.03 0.02 34 35 36 A A A Frequencies -- 1184.5456 1184.7841 1206.1983 Red. masses -- 1.1409 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0086 0.0021 208.2611 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 2 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 3 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 4 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 0.03 5 1 0.00 0.03 0.05 0.00 0.00 -0.01 0.31 0.31 0.18 6 1 0.00 -0.03 0.05 0.00 0.00 0.00 0.31 -0.31 0.18 7 1 0.04 0.00 0.06 0.00 0.02 0.00 0.09 0.00 0.09 8 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 9 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 10 6 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 11 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 12 6 0.02 0.00 0.01 0.04 -0.04 0.05 0.01 -0.01 0.00 13 6 -0.01 0.02 -0.01 -0.02 0.03 -0.02 0.00 -0.01 0.00 14 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 0.01 0.00 15 6 0.02 0.00 0.01 -0.04 -0.04 -0.05 0.01 0.01 0.00 16 1 0.02 -0.03 0.05 0.01 -0.10 0.05 0.07 -0.27 0.20 17 1 -0.06 -0.28 -0.19 -0.01 -0.06 -0.04 -0.02 -0.01 -0.02 18 1 0.18 -0.02 0.37 0.29 -0.05 0.46 -0.10 0.00 -0.18 19 1 -0.17 0.38 -0.15 -0.16 0.36 -0.14 0.10 -0.23 0.09 20 1 -0.17 -0.38 -0.15 0.16 0.36 0.15 0.10 0.23 0.09 21 1 0.18 0.02 0.36 -0.30 -0.05 -0.46 -0.10 0.00 -0.18 22 1 -0.06 0.28 -0.19 0.01 -0.06 0.04 -0.02 0.01 -0.02 23 1 0.02 0.03 0.05 -0.01 -0.10 -0.05 0.07 0.27 0.20 37 38 39 A A A Frequencies -- 1208.1105 1236.3028 1298.8965 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0164 22.2996 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.01 0.01 0.03 -0.01 -0.01 -0.01 3 6 0.00 0.00 -0.01 0.01 -0.01 0.03 0.01 -0.01 0.01 4 1 0.00 0.70 0.00 0.02 0.00 0.02 0.00 -0.03 0.00 5 1 0.02 0.03 0.02 0.21 0.15 0.07 0.03 0.05 0.02 6 1 -0.02 0.03 -0.02 0.21 -0.15 0.07 -0.03 0.05 -0.02 7 1 0.00 -0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 8 8 0.02 -0.01 -0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 9 8 -0.02 -0.01 0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.01 -0.02 11 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.01 0.02 12 6 0.00 0.00 0.00 -0.04 0.01 0.02 -0.02 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 15 6 0.00 0.00 0.00 -0.04 -0.01 0.02 0.02 0.00 -0.01 16 1 0.00 -0.01 0.00 -0.10 0.41 -0.33 0.04 -0.51 0.21 17 1 0.00 0.01 0.00 0.06 0.22 0.21 0.07 0.40 0.14 18 1 0.01 0.00 0.01 0.10 0.02 0.03 -0.01 0.01 -0.04 19 1 0.00 0.01 0.00 -0.05 0.14 -0.05 0.02 -0.02 0.00 20 1 0.00 0.01 0.00 -0.05 -0.14 -0.05 -0.02 -0.02 0.00 21 1 -0.01 0.00 -0.01 0.10 -0.02 0.03 0.01 0.01 0.04 22 1 0.00 0.01 0.00 0.06 -0.22 0.21 -0.07 0.40 -0.14 23 1 0.00 -0.01 0.00 -0.10 -0.41 -0.33 -0.04 -0.51 -0.21 40 41 42 A A A Frequencies -- 1307.2814 1318.7114 1371.3565 Red. masses -- 1.2655 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 3 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 4 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 5 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 6 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 7 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 8 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 11 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 12 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 13 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 14 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 15 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 16 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 0.08 -0.24 0.18 17 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 18 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 19 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 20 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 21 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 22 1 0.01 -0.04 0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 23 1 0.01 0.05 0.03 0.07 0.23 0.17 -0.08 -0.24 -0.18 43 44 45 A A A Frequencies -- 1403.4397 1453.8244 1464.5518 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7745 81.0520 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 2 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 3 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 4 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 5 1 0.01 0.00 -0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 6 1 -0.01 0.00 0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 7 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 8 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 9 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 10 6 -0.03 0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 11 6 0.03 0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 12 6 -0.04 -0.04 -0.09 0.02 -0.05 0.08 0.00 0.00 0.00 13 6 -0.01 0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 14 6 0.01 0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 15 6 0.04 -0.04 0.09 0.02 0.05 0.08 0.00 0.00 0.00 16 1 0.07 -0.16 0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 17 1 -0.01 -0.24 -0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 18 1 0.21 -0.05 0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 19 1 0.20 -0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 20 1 -0.20 -0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 21 1 -0.21 -0.05 -0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 22 1 0.01 -0.24 0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 23 1 -0.07 -0.16 -0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 46 47 48 A A A Frequencies -- 1482.8128 1521.1437 1540.2819 Red. masses -- 1.9114 1.1015 1.2955 Frc consts -- 2.4762 1.5017 1.8109 IR Inten -- 17.0314 1.3326 6.2113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 3 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 4 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 5 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 6 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 7 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 11 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 12 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 13 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 14 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 15 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 16 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 17 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 18 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 19 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 20 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 21 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 22 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 23 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 49 50 51 A A A Frequencies -- 1559.5871 1583.0542 1601.7109 Red. masses -- 2.9914 1.0961 3.6475 Frc consts -- 4.2868 1.6183 5.5133 IR Inten -- 8.0787 7.1287 1.9660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 -0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 4 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 5 1 0.09 0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 6 1 0.09 -0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 7 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 8 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 6 0.01 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 11 6 0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 12 6 0.05 -0.08 0.06 0.00 0.00 0.00 0.14 -0.08 0.17 13 6 -0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 14 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 0.12 0.16 15 6 0.05 0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 16 1 -0.28 -0.08 -0.22 0.04 0.03 0.03 0.11 0.06 0.09 17 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 0.04 0.01 -0.23 18 1 0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 19 1 0.15 -0.21 0.10 0.00 0.00 0.00 0.09 -0.45 0.04 20 1 0.15 0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 21 1 0.06 0.09 0.02 0.00 0.00 0.00 0.14 -0.10 0.25 22 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 -0.04 0.01 0.23 23 1 -0.28 0.08 -0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 52 53 54 A A A Frequencies -- 3017.4184 3020.9171 3036.3414 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8096 IR Inten -- 20.5765 106.7388 72.4719 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.19 0.00 0.82 -0.01 0.00 0.05 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.52 0.00 -0.11 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.02 0.04 0.00 0.00 0.00 0.02 -0.02 -0.04 11 6 0.03 0.02 -0.04 0.00 0.00 0.00 0.02 0.02 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 -0.45 0.21 0.45 17 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 0.19 -0.07 0.04 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 0.19 0.07 0.04 23 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 -0.45 -0.21 0.45 55 56 57 A A A Frequencies -- 3061.1808 3069.1154 3087.3855 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4570 7.6574 35.9252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.09 0.00 -0.50 0.00 0.00 0.00 0.02 0.00 -0.09 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.84 0.00 -0.15 0.00 0.00 0.00 0.05 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.06 0.02 0.01 0.06 0.02 0.00 11 6 0.00 0.00 0.00 -0.06 0.02 -0.01 0.06 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.07 0.04 0.08 -0.12 0.07 0.14 17 1 0.06 -0.02 0.02 0.62 -0.25 0.18 -0.60 0.24 -0.18 18 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 22 1 0.06 0.02 0.02 -0.62 -0.25 -0.18 -0.60 -0.24 -0.18 23 1 0.00 0.00 0.00 0.07 0.04 -0.08 -0.12 -0.07 0.14 58 59 60 A A A Frequencies -- 3153.4852 3159.2469 3171.8798 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9190 5.7976 49.5623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.04 0.00 0.01 -0.05 0.00 -0.01 0.04 0.00 13 6 -0.02 -0.02 -0.03 0.01 0.01 0.02 0.02 0.02 0.03 14 6 0.02 -0.02 0.03 0.01 -0.01 0.02 -0.02 0.02 -0.03 15 6 0.01 0.04 0.00 0.01 0.05 0.00 0.01 0.04 0.00 16 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 17 1 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.01 0.00 0.01 18 1 0.05 -0.50 -0.04 -0.07 0.63 0.06 0.05 -0.49 -0.04 19 1 0.25 0.25 0.35 -0.15 -0.15 -0.21 -0.25 -0.25 -0.36 20 1 -0.25 0.25 -0.35 -0.15 0.15 -0.21 0.25 -0.25 0.36 21 1 -0.05 -0.50 0.04 -0.07 -0.63 0.06 -0.05 -0.49 0.04 22 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 23 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3185.8036 3290.8954 3307.6344 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7689 0.0858 1.5884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 3 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.18 -0.43 0.53 0.18 -0.43 0.53 6 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 0.18 0.43 0.53 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.854211782.044681902.38263 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00000 Z -0.01599 0.00000 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): 1.91007 1.01274 0.94867 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.3 (Joules/Mol) 121.69891 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.28 194.43 248.98 287.87 (Kelvin) 351.42 400.51 531.85 730.66 776.19 853.08 856.99 1017.78 1072.98 1126.41 1168.28 1201.26 1208.83 1231.08 1260.11 1330.58 1364.95 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.38 1704.29 1704.64 1735.45 1738.20 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.73 2107.16 2133.43 2188.58 2216.12 2243.90 2277.66 2304.50 4341.39 4346.42 4368.61 4404.35 4415.77 4442.05 4537.16 4545.45 4563.62 4583.66 4734.86 4758.94 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= 0.159504 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= -500.329165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.079 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 23.561 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 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 0.429908D-73 -73.366624 -168.932895 Total V=0 0.690546D+16 15.839193 36.471089 Vib (Bot) 0.910247D-87 -87.040841 -200.418942 Vib (Bot) 1 0.208387D+01 0.318870 0.734225 Vib (Bot) 2 0.165724D+01 0.219387 0.505156 Vib (Bot) 3 0.150665D+01 0.178013 0.409891 Vib (Bot) 4 0.116341D+01 0.065732 0.151353 Vib (Bot) 5 0.996550D+00 -0.001501 -0.003456 Vib (Bot) 6 0.801216D+00 -0.096250 -0.221625 Vib (Bot) 7 0.691275D+00 -0.160349 -0.369217 Vib (Bot) 8 0.492628D+00 -0.307481 -0.708001 Vib (Bot) 9 0.321381D+00 -0.492980 -1.135129 Vib (Bot) 10 0.293827D+00 -0.531908 -1.224763 Vib (Bot) 11 0.253671D+00 -0.595729 -1.371716 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146210D+03 2.164976 4.985042 Vib (V=0) 1 0.264301D+01 0.422099 0.971919 Vib (V=0) 2 0.223103D+01 0.348505 0.802463 Vib (V=0) 3 0.208745D+01 0.319617 0.735944 Vib (V=0) 4 0.176630D+01 0.247065 0.568887 Vib (V=0) 5 0.161495D+01 0.208159 0.479304 Vib (V=0) 6 0.144443D+01 0.159696 0.367715 Vib (V=0) 7 0.135315D+01 0.131345 0.302434 Vib (V=0) 8 0.120191D+01 0.079873 0.183915 Vib (V=0) 9 0.109438D+01 0.039167 0.090186 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 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 0.640674D+06 5.806637 13.370276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003189 -0.000000607 -0.000000107 2 6 0.000001852 -0.000001295 -0.000002486 3 6 0.000002876 0.000002095 -0.000001132 4 1 0.000001954 -0.000000208 -0.000000989 5 1 0.000000883 0.000000316 0.000000620 6 1 0.000001185 0.000000396 0.000000860 7 1 0.000000483 -0.000000017 -0.000000139 8 8 -0.000000899 0.000003061 -0.000001253 9 8 -0.000001745 -0.000003639 0.000001594 10 6 -0.000000283 -0.000000297 0.000001120 11 6 0.000000128 0.000000411 0.000001182 12 6 0.000000307 -0.000001908 0.000000749 13 6 -0.000000326 0.000001996 0.000001444 14 6 -0.000000378 -0.000002197 0.000002399 15 6 0.000001137 0.000001480 -0.000000564 16 1 0.000000352 -0.000000293 0.000000204 17 1 -0.000000498 0.000001038 -0.000000216 18 1 -0.000000200 -0.000000141 -0.000001913 19 1 -0.000000854 -0.000000352 -0.000000542 20 1 -0.000000941 0.000000387 -0.000000094 21 1 -0.000000385 0.000000297 -0.000001415 22 1 -0.000001035 -0.000000935 -0.000000203 23 1 -0.000000423 0.000000412 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003639 RMS 0.000001296 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002974 RMS 0.000000644 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 --- 0.01687 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 0.04651 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 0.12617 0.15481 0.16307 Eigenvalues --- 0.18370 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30156 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.56538 -0.56537 0.16959 -0.16959 -0.14496 D23 D19 D15 R5 D85 1 0.14495 0.11838 -0.11838 0.11435 0.11054 Angle between quadratic step and forces= 77.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007395 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R2 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R3 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R4 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R5 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R8 4.37591 0.00000 0.00000 -0.00001 -0.00001 4.37590 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R11 4.37588 0.00000 0.00000 0.00002 0.00002 4.37590 R12 4.44173 0.00000 0.00000 -0.00058 -0.00058 4.44116 R13 4.44169 0.00000 0.00000 -0.00054 -0.00054 4.44116 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R18 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R19 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R20 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R21 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R22 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R23 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R24 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R25 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R26 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R27 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 A1 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A2 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A3 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A4 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A5 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A6 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A7 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A10 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A11 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54414 A12 1.86553 0.00000 0.00000 0.00004 0.00004 1.86557 A13 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A14 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A15 1.86430 0.00000 0.00000 0.00000 0.00000 1.86429 A16 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A17 1.54417 0.00000 0.00000 -0.00004 -0.00004 1.54414 A18 1.86552 0.00000 0.00000 0.00006 0.00006 1.86557 A19 1.82374 0.00000 0.00000 0.00024 0.00024 1.82398 A20 1.82374 0.00000 0.00000 0.00025 0.00025 1.82398 A21 1.05537 0.00000 0.00000 0.00016 0.00016 1.05553 A22 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A23 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86544 A24 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A25 1.90729 0.00000 0.00000 0.00000 0.00000 1.90728 A26 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A27 1.87947 0.00000 0.00000 -0.00001 -0.00001 1.87947 A28 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A29 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A30 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A31 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A32 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A33 1.91100 0.00000 0.00000 -0.00001 -0.00001 1.91100 A34 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A35 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A36 1.63576 0.00000 0.00000 0.00003 0.00003 1.63578 A37 1.72737 0.00000 0.00000 -0.00003 -0.00003 1.72734 A38 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A39 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A40 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A41 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A42 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A43 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A44 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A45 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A46 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A47 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A48 1.63575 0.00000 0.00000 0.00004 0.00004 1.63578 A49 1.72736 0.00000 0.00000 -0.00002 -0.00002 1.72734 A50 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A51 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A52 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A53 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A54 2.15577 0.00000 0.00000 -0.00009 -0.00009 2.15568 A55 2.15579 0.00000 0.00000 -0.00011 -0.00011 2.15568 D1 -2.59464 0.00000 0.00000 0.00012 0.00012 -2.59452 D2 2.59465 0.00000 0.00000 -0.00013 -0.00013 2.59452 D3 -0.48244 0.00000 0.00000 0.00013 0.00013 -0.48232 D4 -1.57634 0.00000 0.00000 -0.00012 -0.00012 -1.57646 D5 1.57635 0.00000 0.00000 0.00011 0.00011 1.57646 D6 0.48245 0.00000 0.00000 -0.00013 -0.00013 0.48232 D7 1.92754 0.00000 0.00000 -0.00034 -0.00034 1.92720 D8 -2.24060 0.00000 0.00000 -0.00032 -0.00032 -2.24092 D9 -0.15807 0.00000 0.00000 -0.00032 -0.00032 -0.15839 D10 -1.92753 0.00000 0.00000 0.00033 0.00033 -1.92720 D11 2.24060 0.00000 0.00000 0.00031 0.00031 2.24092 D12 0.15808 0.00000 0.00000 0.00031 0.00031 0.15839 D13 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D14 2.50768 0.00000 0.00000 -0.00003 -0.00003 2.50764 D15 -1.76582 0.00000 0.00000 0.00003 0.00003 -1.76578 D16 -2.50764 0.00000 0.00000 0.00000 0.00000 -2.50764 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 2.00971 0.00000 0.00000 0.00005 0.00005 2.00976 D19 1.76583 0.00000 0.00000 -0.00005 -0.00005 1.76578 D20 -2.00970 0.00000 0.00000 -0.00006 -0.00006 -2.00976 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.09874 0.00000 0.00000 -0.00019 -0.00019 -0.09893 D23 -2.69562 0.00000 0.00000 -0.00018 -0.00018 -2.69580 D24 1.91017 0.00000 0.00000 -0.00017 -0.00017 1.91000 D25 1.13275 0.00000 0.00000 -0.00001 -0.00001 1.13274 D26 -0.98650 0.00000 0.00000 -0.00001 -0.00001 -0.98652 D27 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D28 -2.90770 0.00000 0.00000 -0.00002 -0.00002 -2.90771 D29 1.25623 0.00000 0.00000 -0.00002 -0.00002 1.25621 D30 -0.87102 0.00000 0.00000 0.00000 0.00000 -0.87103 D31 -0.90151 0.00000 0.00000 -0.00003 -0.00003 -0.90154 D32 -3.02077 0.00000 0.00000 -0.00003 -0.00003 -3.02080 D33 1.13516 0.00000 0.00000 -0.00002 -0.00002 1.13514 D34 0.09872 0.00000 0.00000 0.00021 0.00021 0.09893 D35 2.69559 0.00000 0.00000 0.00021 0.00021 2.69580 D36 -1.91019 0.00000 0.00000 0.00018 0.00018 -1.91000 D37 -1.13275 0.00000 0.00000 0.00000 0.00000 -1.13274 D38 0.98650 0.00000 0.00000 0.00001 0.00001 0.98652 D39 3.11377 0.00000 0.00000 -0.00001 -0.00001 3.11376 D40 2.90771 0.00000 0.00000 0.00001 0.00001 2.90771 D41 -1.25623 0.00000 0.00000 0.00002 0.00002 -1.25621 D42 0.87104 0.00000 0.00000 -0.00001 -0.00001 0.87103 D43 0.90152 0.00000 0.00000 0.00003 0.00003 0.90154 D44 3.02077 0.00000 0.00000 0.00003 0.00003 3.02080 D45 -1.13515 0.00000 0.00000 0.00001 0.00001 -1.13514 D46 -1.26761 0.00000 0.00000 -0.00016 -0.00016 -1.26777 D47 0.45441 0.00000 0.00000 0.00002 0.00002 0.45443 D48 1.26763 0.00000 0.00000 0.00014 0.00014 1.26777 D49 -0.45439 0.00000 0.00000 -0.00004 -0.00004 -0.45443 D50 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D51 2.16001 0.00000 0.00000 -0.00002 -0.00002 2.15999 D52 -2.08916 0.00000 0.00000 -0.00002 -0.00002 -2.08918 D53 2.08921 0.00000 0.00000 -0.00003 -0.00003 2.08918 D54 -2.03398 0.00000 0.00000 -0.00003 -0.00003 -2.03401 D55 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D56 -2.15997 0.00000 0.00000 -0.00002 -0.00002 -2.15999 D57 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D58 2.03404 0.00000 0.00000 -0.00003 -0.00003 2.03401 D59 -1.22221 0.00000 0.00000 0.00002 0.00002 -1.22219 D60 0.56919 0.00000 0.00000 0.00002 0.00002 0.56921 D61 -3.01204 0.00000 0.00000 0.00004 0.00004 -3.01200 D62 2.95579 0.00000 0.00000 0.00003 0.00003 2.95582 D63 -1.53600 0.00000 0.00000 0.00003 0.00003 -1.53597 D64 1.16595 0.00000 0.00000 0.00005 0.00005 1.16600 D65 0.95861 0.00000 0.00000 0.00003 0.00003 0.95864 D66 2.75000 0.00000 0.00000 0.00003 0.00003 2.75003 D67 -0.83122 0.00000 0.00000 0.00005 0.00005 -0.83118 D68 0.42029 0.00000 0.00000 0.00002 0.00002 0.42032 D69 -1.77126 0.00000 0.00000 0.00002 0.00002 -1.77124 D70 2.49221 0.00000 0.00000 0.00002 0.00002 2.49223 D71 1.22219 0.00000 0.00000 0.00000 0.00000 1.22219 D72 -0.56922 0.00000 0.00000 0.00001 0.00001 -0.56921 D73 3.01203 0.00000 0.00000 -0.00003 -0.00003 3.01200 D74 -0.95863 0.00000 0.00000 -0.00001 -0.00001 -0.95864 D75 -2.75004 0.00000 0.00000 0.00001 0.00001 -2.75003 D76 0.83121 0.00000 0.00000 -0.00003 -0.00003 0.83118 D77 -2.95581 0.00000 0.00000 -0.00001 -0.00001 -2.95582 D78 1.53596 0.00000 0.00000 0.00001 0.00001 1.53597 D79 -1.16597 0.00000 0.00000 -0.00003 -0.00003 -1.16600 D80 -0.42033 0.00000 0.00000 0.00001 0.00001 -0.42032 D81 1.77123 0.00000 0.00000 0.00001 0.00001 1.77124 D82 -2.49224 0.00000 0.00000 0.00001 0.00001 -2.49223 D83 -1.13881 0.00000 0.00000 -0.00002 -0.00002 -1.13883 D84 1.75999 0.00000 0.00000 -0.00007 -0.00007 1.75993 D85 0.60093 0.00000 0.00000 0.00000 0.00000 0.60093 D86 -2.78345 0.00000 0.00000 -0.00005 -0.00005 -2.78350 D87 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D88 -0.09753 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D89 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D90 2.90007 0.00000 0.00000 -0.00004 -0.00004 2.90002 D91 -2.90008 0.00000 0.00000 0.00005 0.00005 -2.90002 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 1.13881 0.00000 0.00000 0.00002 0.00002 1.13883 D94 -0.60091 0.00000 0.00000 -0.00001 -0.00001 -0.60093 D95 2.99633 0.00000 0.00000 -0.00003 -0.00003 2.99630 D96 -1.76000 0.00000 0.00000 0.00007 0.00007 -1.75993 D97 2.78346 0.00000 0.00000 0.00004 0.00004 2.78350 D98 0.09752 0.00000 0.00000 0.00002 0.00002 0.09754 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000630 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.318103D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,7) 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,15) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3156 -DE/DX = 0.0 ! ! R12 R(4,17) 2.3505 -DE/DX = 0.0 ! ! R13 R(4,22) 2.3504 -DE/DX = 0.0 ! ! R14 R(10,11) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,15) 1.5151 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0989 -DE/DX = 0.0 ! ! R17 R(10,22) 1.0955 -DE/DX = 0.0 ! ! R18 R(11,12) 1.5151 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0955 -DE/DX = 0.0 ! ! R20 R(11,23) 1.0989 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3866 -DE/DX = 0.0 ! ! R22 R(12,18) 1.0891 -DE/DX = 0.0 ! ! R23 R(13,14) 1.4078 -DE/DX = 0.0 ! ! R24 R(13,19) 1.0883 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3866 -DE/DX = 0.0 ! ! R26 R(14,20) 1.0883 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0597 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.887 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8872 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7874 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7871 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3909 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1124 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9927 -DE/DX = 0.0 ! ! A9 A(3,2,15) 106.8162 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2782 -DE/DX = 0.0 ! ! A11 A(5,2,15) 88.4739 -DE/DX = 0.0 ! ! A12 A(9,2,15) 106.8869 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1119 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9927 -DE/DX = 0.0 ! ! A15 A(2,3,12) 106.8164 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2783 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.4747 -DE/DX = 0.0 ! ! A18 A(8,3,12) 106.8862 -DE/DX = 0.0 ! ! A19 A(1,4,17) 104.4926 -DE/DX = 0.0 ! ! A20 A(1,4,22) 104.4924 -DE/DX = 0.0 ! ! A21 A(17,4,22) 60.4683 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8832 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8833 -DE/DX = 0.0 ! ! A24 A(11,10,15) 112.7304 -DE/DX = 0.0 ! ! A25 A(11,10,16) 109.2794 -DE/DX = 0.0 ! ! A26 A(11,10,22) 111.6647 -DE/DX = 0.0 ! ! A27 A(15,10,16) 107.6859 -DE/DX = 0.0 ! ! A28 A(15,10,22) 109.4921 -DE/DX = 0.0 ! ! A29 A(16,10,22) 105.6689 -DE/DX = 0.0 ! ! A30 A(10,11,12) 112.7307 -DE/DX = 0.0 ! ! A31 A(10,11,17) 111.6646 -DE/DX = 0.0 ! ! A32 A(10,11,23) 109.2793 -DE/DX = 0.0 ! ! A33 A(12,11,17) 109.4923 -DE/DX = 0.0 ! ! A34 A(12,11,23) 107.6851 -DE/DX = 0.0 ! ! A35 A(17,11,23) 105.6694 -DE/DX = 0.0 ! ! A36 A(3,12,11) 93.7221 -DE/DX = 0.0 ! ! A37 A(3,12,13) 98.9707 -DE/DX = 0.0 ! ! A38 A(3,12,18) 99.6528 -DE/DX = 0.0 ! ! A39 A(11,12,13) 120.2506 -DE/DX = 0.0 ! ! A40 A(11,12,18) 115.5325 -DE/DX = 0.0 ! ! A41 A(13,12,18) 119.2223 -DE/DX = 0.0 ! ! A42 A(12,13,14) 118.4539 -DE/DX = 0.0 ! ! A43 A(12,13,19) 120.2859 -DE/DX = 0.0 ! ! A44 A(14,13,19) 119.7792 -DE/DX = 0.0 ! ! A45 A(13,14,15) 118.4541 -DE/DX = 0.0 ! ! A46 A(13,14,20) 119.7792 -DE/DX = 0.0 ! ! A47 A(15,14,20) 120.2859 -DE/DX = 0.0 ! ! A48 A(2,15,10) 93.7214 -DE/DX = 0.0 ! ! A49 A(2,15,14) 98.9702 -DE/DX = 0.0 ! ! A50 A(2,15,21) 99.6529 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.251 -DE/DX = 0.0 ! ! A52 A(10,15,21) 115.5328 -DE/DX = 0.0 ! ! A53 A(14,15,21) 119.222 -DE/DX = 0.0 ! ! A54 A(4,17,11) 123.5166 -DE/DX = 0.0 ! ! A55 A(4,22,10) 123.5177 -DE/DX = 0.0 ! ! D1 D(7,1,4,17) -148.6619 -DE/DX = 0.0 ! ! D2 D(7,1,4,22) 148.6623 -DE/DX = 0.0 ! ! D3 D(8,1,4,17) -27.6419 -DE/DX = 0.0 ! ! D4 D(8,1,4,22) -90.3177 -DE/DX = 0.0 ! ! D5 D(9,1,4,17) 90.3182 -DE/DX = 0.0 ! ! D6 D(9,1,4,22) 27.6425 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 110.4397 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -128.3766 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.0567 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -110.4392 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 128.3772 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0571 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0011 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) 143.6792 -DE/DX = 0.0 ! ! D15 D(5,2,3,12) -101.1738 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) -143.6775 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0007 -DE/DX = 0.0 ! ! D18 D(9,2,3,12) 115.1477 -DE/DX = 0.0 ! ! D19 D(15,2,3,6) 101.1748 -DE/DX = 0.0 ! ! D20 D(15,2,3,8) -115.1471 -DE/DX = 0.0 ! ! D21 D(15,2,3,12) 0.0 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.6572 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) -154.4476 -DE/DX = 0.0 ! ! D24 D(15,2,9,1) 109.4448 -DE/DX = 0.0 ! ! D25 D(3,2,15,10) 64.9019 -DE/DX = 0.0 ! ! D26 D(3,2,15,14) -56.5224 -DE/DX = 0.0 ! ! D27 D(3,2,15,21) -178.4054 -DE/DX = 0.0 ! ! D28 D(5,2,15,10) -166.5987 -DE/DX = 0.0 ! ! D29 D(5,2,15,14) 71.9769 -DE/DX = 0.0 ! ! D30 D(5,2,15,21) -49.906 -DE/DX = 0.0 ! ! D31 D(9,2,15,10) -51.653 -DE/DX = 0.0 ! ! D32 D(9,2,15,14) -173.0773 -DE/DX = 0.0 ! ! D33 D(9,2,15,21) 65.0397 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.6562 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) 154.446 -DE/DX = 0.0 ! ! D36 D(12,3,8,1) -109.4458 -DE/DX = 0.0 ! ! D37 D(2,3,12,11) -64.9015 -DE/DX = 0.0 ! ! D38 D(2,3,12,13) 56.5226 -DE/DX = 0.0 ! ! D39 D(2,3,12,18) 178.406 -DE/DX = 0.0 ! ! D40 D(6,3,12,11) 166.5992 -DE/DX = 0.0 ! ! D41 D(6,3,12,13) -71.9767 -DE/DX = 0.0 ! ! D42 D(6,3,12,18) 49.9067 -DE/DX = 0.0 ! ! D43 D(8,3,12,11) 51.6532 -DE/DX = 0.0 ! ! D44 D(8,3,12,13) 173.0773 -DE/DX = 0.0 ! ! D45 D(8,3,12,18) -65.0393 -DE/DX = 0.0 ! ! D46 D(1,4,17,11) -72.6285 -DE/DX = 0.0 ! ! D47 D(22,4,17,11) 26.0356 -DE/DX = 0.0 ! ! D48 D(1,4,22,10) 72.6297 -DE/DX = 0.0 ! ! D49 D(17,4,22,10) -26.0348 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) 0.0011 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) 123.7596 -DE/DX = 0.0 ! ! D52 D(15,10,11,23) -119.7 -DE/DX = 0.0 ! ! D53 D(16,10,11,12) 119.703 -DE/DX = 0.0 ! ! D54 D(16,10,11,17) -116.5384 -DE/DX = 0.0 ! ! D55 D(16,10,11,23) 0.002 -DE/DX = 0.0 ! ! D56 D(22,10,11,12) -123.757 -DE/DX = 0.0 ! ! D57 D(22,10,11,17) 0.0015 -DE/DX = 0.0 ! ! D58 D(22,10,11,23) 116.5419 -DE/DX = 0.0 ! ! D59 D(11,10,15,2) -70.0273 -DE/DX = 0.0 ! ! D60 D(11,10,15,14) 32.6121 -DE/DX = 0.0 ! ! D61 D(11,10,15,21) -172.5771 -DE/DX = 0.0 ! ! D62 D(16,10,15,2) 169.3541 -DE/DX = 0.0 ! ! D63 D(16,10,15,14) -88.0066 -DE/DX = 0.0 ! ! D64 D(16,10,15,21) 66.8042 -DE/DX = 0.0 ! ! D65 D(22,10,15,2) 54.9242 -DE/DX = 0.0 ! ! D66 D(22,10,15,14) 157.5636 -DE/DX = 0.0 ! ! D67 D(22,10,15,21) -47.6256 -DE/DX = 0.0 ! ! D68 D(11,10,22,4) 24.081 -DE/DX = 0.0 ! ! D69 D(15,10,22,4) -101.4856 -DE/DX = 0.0 ! ! D70 D(16,10,22,4) 142.7931 -DE/DX = 0.0 ! ! D71 D(10,11,12,3) 70.0264 -DE/DX = 0.0 ! ! D72 D(10,11,12,13) -32.6139 -DE/DX = 0.0 ! ! D73 D(10,11,12,18) 172.5765 -DE/DX = 0.0 ! ! D74 D(17,11,12,3) -54.9254 -DE/DX = 0.0 ! ! D75 D(17,11,12,13) -157.5657 -DE/DX = 0.0 ! ! D76 D(17,11,12,18) 47.6247 -DE/DX = 0.0 ! ! D77 D(23,11,12,3) -169.3554 -DE/DX = 0.0 ! ! D78 D(23,11,12,13) 88.0042 -DE/DX = 0.0 ! ! D79 D(23,11,12,18) -66.8054 -DE/DX = 0.0 ! ! D80 D(10,11,17,4) -24.0829 -DE/DX = 0.0 ! ! D81 D(12,11,17,4) 101.4842 -DE/DX = 0.0 ! ! D82 D(23,11,17,4) -142.7951 -DE/DX = 0.0 ! ! D83 D(3,12,13,14) -65.2492 -DE/DX = 0.0 ! ! D84 D(3,12,13,19) 100.8403 -DE/DX = 0.0 ! ! D85 D(11,12,13,14) 34.4308 -DE/DX = 0.0 ! ! D86 D(11,12,13,19) -159.4798 -DE/DX = 0.0 ! ! D87 D(18,12,13,14) -171.6775 -DE/DX = 0.0 ! ! D88 D(18,12,13,19) -5.588 -DE/DX = 0.0 ! ! D89 D(12,13,14,15) -0.0004 -DE/DX = 0.0 ! ! D90 D(12,13,14,20) 166.1616 -DE/DX = 0.0 ! ! D91 D(19,13,14,15) -166.1622 -DE/DX = 0.0 ! ! D92 D(19,13,14,20) -0.0002 -DE/DX = 0.0 ! ! D93 D(13,14,15,2) 65.2491 -DE/DX = 0.0 ! ! D94 D(13,14,15,10) -34.4298 -DE/DX = 0.0 ! ! D95 D(13,14,15,21) 171.6771 -DE/DX = 0.0 ! ! D96 D(20,14,15,2) -100.8405 -DE/DX = 0.0 ! ! D97 D(20,14,15,10) 159.4806 -DE/DX = 0.0 ! ! 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M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 40 minutes 21.9 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 15:38:44 2016.