Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10044230/Gau-25208.inp" -scrdir="/home/scan-user-1/run/10044230/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25209. 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 26-Feb-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1284258.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.10958 0.7039 -0.72672 C 1.19392 1.36452 0.07821 C 1.19417 -1.36454 0.07827 C 2.10967 -0.70385 -0.72667 H 2.64915 1.24442 -1.50203 H 2.64933 -1.24434 -1.50193 C -0.75847 0.69465 -0.9709 H -0.50632 1.34469 -1.79212 C -0.75854 -0.69455 -0.97104 H -0.50618 -1.34451 -1.79224 H 1.08879 -2.44472 -0.01228 H 1.08847 2.44468 -0.01237 C 0.79223 -0.77911 1.41666 H -0.18131 -1.18345 1.71493 H 1.50716 -1.14209 2.16811 C 0.79246 0.77907 1.41675 H -0.18079 1.18364 1.71563 H 1.50797 1.14173 2.16779 O -1.81585 -1.14794 -0.18576 O -1.81584 1.14792 -0.18557 C -2.40418 -0.00004 0.41861 H -2.20019 -0.00013 1.49817 H -3.48756 -0.00004 0.24003 Add virtual bond connecting atoms C7 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.38D+00. Add virtual bond connecting atoms H22 and H14 Dist= 4.44D+00. Add virtual bond connecting atoms H22 and H17 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3154 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3158 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0956 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(14,22) 2.3501 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(17,22) 2.3509 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4528 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2863 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7791 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9728 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.2206 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2461 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6492 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7314 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5353 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9658 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.2238 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2552 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6536 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.714 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5317 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4554 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7783 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2849 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4798 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8222 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 106.8872 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1094 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 114.2745 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 108.9915 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8111 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4707 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 106.884 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.1148 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 108.9952 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 114.2801 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4893 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6884 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7308 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6678 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6659 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2791 calculate D2E/DX2 analytically ! ! A37 A(13,14,22) 123.5339 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7302 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.4943 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6833 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6642 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.279 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6705 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 123.4991 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 106.8823 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 106.8832 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3911 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.8863 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.7865 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.8865 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7885 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0605 calculate D2E/DX2 analytically ! ! A53 A(14,22,17) 60.4676 calculate D2E/DX2 analytically ! ! A54 A(14,22,21) 104.4877 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 104.4981 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.253 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.6776 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4381 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8322 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5924 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.4767 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0008 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.1591 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1584 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0014 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9794 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5202 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.0767 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.9017 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.4013 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -65.0421 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.5986 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.9018 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 51.6547 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.6356 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.588 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.9806 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.012 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9404 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3718 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5631 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6107 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.8207 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.2459 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8416 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6725 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.585 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4226 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4899 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5254 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.9744 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.0792 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.4091 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9093 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 65.0371 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.9009 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.5993 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -51.653 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5418 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -88.0297 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.5906 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.9113 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3398 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.04 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6355 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.793 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.5868 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0029 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1635 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 115.1458 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1882 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0218 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -143.6689 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -115.1477 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 143.6859 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.0048 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -109.4494 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 154.4374 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 5.6592 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 109.4443 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -5.6515 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -154.4525 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,22) -101.5001 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,22) 142.7777 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,22) 24.0659 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0285 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.789 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.6697 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7271 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0333 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5746 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.7337 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5058 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0354 calculate D2E/DX2 analytically ! ! D80 D(13,14,22,17) -26.0299 calculate D2E/DX2 analytically ! ! D81 D(13,14,22,21) 72.6433 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,22) 101.4664 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,22) -24.1013 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) -142.8135 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,14) 26.0438 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,21) -72.6118 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 9.0532 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) -110.442 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) 128.3744 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -9.0562 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) 110.439 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) -128.376 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,14) 27.6451 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,17) 90.3203 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,14) -90.3144 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,17) -27.6392 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,14) 148.6641 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,17) -148.6608 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 2.109581 0.703903 -0.726720 2 6 0 1.193917 1.364516 0.078209 3 6 0 1.194166 -1.364543 0.078265 4 6 0 2.109670 -0.703848 -0.726668 5 1 0 2.649147 1.244420 -1.502029 6 1 0 2.649329 -1.244342 -1.501931 7 6 0 -0.758465 0.694650 -0.970897 8 1 0 -0.506320 1.344685 -1.792116 9 6 0 -0.758543 -0.694546 -0.971044 10 1 0 -0.506179 -1.344512 -1.792240 11 1 0 1.088791 -2.444715 -0.012282 12 1 0 1.088471 2.444678 -0.012371 13 6 0 0.792227 -0.779114 1.416660 14 1 0 -0.181311 -1.183454 1.714928 15 1 0 1.507164 -1.142086 2.168106 16 6 0 0.792463 0.779066 1.416750 17 1 0 -0.180787 1.183635 1.715633 18 1 0 1.507974 1.141731 2.167795 19 8 0 -1.815853 -1.147938 -0.185764 20 8 0 -1.815842 1.147922 -0.185571 21 6 0 -2.404178 -0.000040 0.418609 22 1 0 -2.200186 -0.000130 1.498168 23 1 0 -3.487560 -0.000038 0.240031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386637 0.000000 3 C 2.400928 2.729059 0.000000 4 C 1.407751 2.400950 1.386572 0.000000 5 H 1.088299 2.151574 3.379495 2.165172 0.000000 6 H 2.165165 3.379528 2.151503 1.088301 2.488762 7 C 2.878436 2.315413 3.025522 3.200257 3.492301 8 H 2.896309 2.527709 3.705387 3.489279 3.170359 9 C 3.200233 3.025354 2.315819 2.878620 3.956499 10 H 3.489060 3.705096 2.527917 2.896301 4.091806 11 H 3.386182 3.811756 1.089070 2.140831 4.273614 12 H 2.140854 1.089070 3.811765 3.386190 2.468888 13 C 2.920418 2.558897 1.515118 2.516978 4.007691 14 H 3.843429 3.325996 2.145553 3.382308 4.924924 15 H 3.485771 3.278543 2.124827 2.989111 4.524315 16 C 2.516925 1.515127 2.558900 2.920327 3.490430 17 H 3.382457 2.145620 3.326362 3.843647 4.285507 18 H 2.988619 2.124767 3.278112 3.485128 3.844532 19 O 4.373898 3.929481 3.029331 3.987421 5.233752 20 O 3.987348 3.029050 3.929661 4.373955 4.656018 21 C 4.709706 3.863182 3.863390 4.709759 5.547398 22 H 4.901008 3.924089 3.924203 4.901018 5.836619 23 H 5.723472 4.878977 4.879201 5.723534 6.499432 6 7 8 9 10 6 H 0.000000 7 C 3.956608 0.000000 8 H 4.092113 1.077276 0.000000 9 C 3.492522 1.389196 2.212745 0.000000 10 H 3.170417 2.212789 2.689197 1.077268 0.000000 11 H 2.468852 3.766551 4.480150 2.719367 2.631088 12 H 4.273633 2.718923 2.630748 3.766330 4.479822 13 C 3.490478 3.205785 4.061156 2.848363 3.507502 14 H 4.285372 3.327768 4.335490 2.790461 3.525862 15 H 3.845019 4.284859 5.091317 3.897176 4.447344 16 C 4.007597 2.848396 3.507646 3.206043 4.061240 17 H 4.925175 2.791104 3.526501 3.328603 4.336194 18 H 4.523596 3.897180 4.447411 4.285011 5.091178 19 O 4.656119 2.264869 3.241668 1.392887 2.081983 20 O 5.233878 1.392924 2.081958 2.264848 3.241733 21 C 5.547494 2.263116 3.208965 2.263093 3.209028 22 H 5.836647 2.942373 3.937471 2.942373 3.937487 23 H 6.499548 3.065436 3.850415 3.065384 3.850502 11 12 13 14 15 11 H 0.000000 12 H 4.889393 0.000000 13 C 2.214509 3.538746 0.000000 14 H 2.487407 4.214173 1.095550 0.000000 15 H 2.574096 4.218372 1.098888 1.748722 0.000000 16 C 3.538744 2.214559 1.558180 2.211025 2.183153 17 H 4.214551 2.487417 2.211001 2.367089 2.909104 18 H 4.217943 2.574253 2.183150 2.909512 2.283817 19 O 3.185700 4.622992 3.083160 2.507114 4.072245 20 O 4.623198 3.185374 3.616993 3.423288 4.671863 21 C 4.285200 4.284972 3.438032 2.832322 4.434366 22 H 4.367473 4.367388 3.093218 2.350127 3.936664 23 H 5.194526 5.194266 4.506439 3.808816 5.474396 16 17 18 19 20 16 C 0.000000 17 H 1.095547 0.000000 18 H 1.098886 1.748748 0.000000 19 O 3.617279 3.424176 4.672221 0.000000 20 O 3.083301 2.507839 4.072606 2.295860 0.000000 21 C 3.438285 2.833165 4.434887 1.424452 1.424426 22 H 3.093497 2.350864 3.937346 2.073838 2.073818 23 H 4.506691 3.809623 5.474968 2.072096 2.072098 21 22 23 21 C 0.000000 22 H 1.098663 0.000000 23 H 1.098001 1.800067 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 -2.109581 -0.703903 -0.726720 2 6 0 -1.193917 -1.364516 0.078209 3 6 0 -1.194166 1.364543 0.078265 4 6 0 -2.109670 0.703848 -0.726668 5 1 0 -2.649147 -1.244420 -1.502029 6 1 0 -2.649329 1.244342 -1.501931 7 6 0 0.758465 -0.694650 -0.970897 8 1 0 0.506320 -1.344685 -1.792116 9 6 0 0.758543 0.694546 -0.971044 10 1 0 0.506179 1.344512 -1.792240 11 1 0 -1.088791 2.444715 -0.012282 12 1 0 -1.088471 -2.444678 -0.012371 13 6 0 -0.792227 0.779114 1.416660 14 1 0 0.181311 1.183454 1.714928 15 1 0 -1.507164 1.142086 2.168106 16 6 0 -0.792463 -0.779066 1.416750 17 1 0 0.180787 -1.183635 1.715633 18 1 0 -1.507974 -1.141731 2.167795 19 8 0 1.815853 1.147938 -0.185764 20 8 0 1.815842 -1.147922 -0.185571 21 6 0 2.404178 0.000040 0.418609 22 1 0 2.200186 0.000130 1.498168 23 1 0 3.487560 0.000038 0.240031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100620 1.0127396 0.9486801 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986530339253 -1.330183658326 -1.373301683109 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.986530339253 -1.330183658326 -1.373301683109 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.986530339253 -1.330183658326 -1.373301683109 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986530339253 -1.330183658326 -1.373301683109 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256176165615 -2.578561330472 0.147793683309 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.256176165615 -2.578561330472 0.147793683309 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.256176165615 -2.578561330472 0.147793683309 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256176165615 -2.578561330472 0.147793683309 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256646640893 2.578612780021 0.147899507972 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.256646640893 2.578612780021 0.147899507972 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.256646640893 2.578612780021 0.147899507972 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256646640893 2.578612780021 0.147899507972 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.986698490561 1.330080194972 -1.373203417350 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.986698490561 1.330080194972 -1.373203417350 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.986698490561 1.330080194972 -1.373203417350 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.986698490561 1.330080194972 -1.373203417350 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.006162323047 -2.351612745341 -2.838423361470 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.006162323047 -2.351612745341 -2.838423361470 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.006506192532 2.351465844596 -2.838238168309 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.006506192532 2.351465844596 -2.838238168309 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.433291137490 -1.312698092335 -1.834729341059 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.433291137490 -1.312698092335 -1.834729341059 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.433291137490 -1.312698092335 -1.834729341059 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.433291137490 -1.312698092335 -1.834729341059 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.956806125868 -2.541086212979 -3.386608346181 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.956806125868 -2.541086212979 -3.386608346181 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.433438569994 1.312501892563 -1.835007130800 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.433438569994 1.312501892563 -1.835007130800 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.433438569994 1.312501892563 -1.835007130800 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.433438569994 1.312501892563 -1.835007130800 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.956539740040 2.540759634402 -3.386842672221 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.956539740040 2.540759634402 -3.386842672221 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.057516723308 4.619842033863 -0.023209524182 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.057516723308 4.619842033863 -0.023209524182 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.056912130139 -4.619771692192 -0.023377709808 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.056912130139 -4.619771692192 -0.023377709808 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.497092023039 1.472312289973 2.677099515596 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.497092023039 1.472312289973 2.677099515596 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.497092023039 1.472312289973 2.677099515596 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.497092023039 1.472312289973 2.677099515596 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.342628186775 2.236404130812 3.240744349799 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.342628186775 2.236404130812 3.240744349799 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.848127146457 2.158229981308 4.097126659248 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.848127146457 2.158229981308 4.097126659248 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.497538036392 -1.472221175761 2.677269590947 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.497538036392 -1.472221175761 2.677269590947 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.497538036392 -1.472221175761 2.677269590947 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.497538036392 -1.472221175761 2.677269590947 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.341637912577 -2.236745811342 3.242076606723 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.341637912577 -2.236745811342 3.242076606723 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.849657880300 -2.157558686301 4.096538954421 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.849657880300 -2.157558686301 4.096538954421 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431464918609 2.169288577629 -0.351042993168 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.431464918609 2.169288577629 -0.351042993168 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.431464918609 2.169288577629 -0.351042993168 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431464918609 2.169288577629 -0.351042993168 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431444075653 -2.169258061817 -0.350678276024 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.431444075653 -2.169258061817 -0.350678276024 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.431444075653 -2.169258061817 -0.350678276024 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431444075653 -2.169258061817 -0.350678276024 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.543238017755 0.000075714800 0.791056458943 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.543238017755 0.000075714800 0.791056458943 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.543238017755 0.000075714800 0.791056458943 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.543238017755 0.000075714800 0.791056458943 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.157749004458 0.000245795125 2.831127313235 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.157749004458 0.000245795125 2.831127313235 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.590533295053 0.000071908937 0.453592945584 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.590533295053 0.000071908937 0.453592945584 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 650.5328314241 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) = -500.488668990 A.U. after 15 cycles NFock= 15 Conv=0.63D-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= 1.27D-01 1.28D-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= 1.81D-02 5.03D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.90D-07 7.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.34D-10 3.58D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.19D-13 8.12D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.32D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 388 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 -19.17682 -10.29230 -10.23860 -10.23801 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51153 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37328 -0.35525 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 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 0.57934 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74095 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79878 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88060 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01440 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15185 1.18944 1.20406 1.25129 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42709 1.43215 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52644 1.58529 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87777 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04159 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16024 2.23011 2.25487 Alpha virt. eigenvalues -- 2.26202 2.27987 2.29195 2.30959 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 2.69441 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80388 2.86687 2.87993 2.94457 Alpha virt. eigenvalues -- 3.10578 3.13119 4.00624 4.10576 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26810 4.36207 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17682 -10.29230 -10.23860 -10.23801 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 2 2S -0.00004 0.00011 -0.00007 -0.00010 -0.00006 3 2PX 0.00000 0.00001 -0.00002 -0.00007 -0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00053 -0.00105 0.00019 0.00041 -0.00110 7 3PX 0.00022 -0.00041 0.00024 -0.00002 -0.00054 8 3PY 0.00026 -0.00007 0.00025 -0.00017 -0.00035 9 3PZ 0.00018 -0.00022 0.00019 -0.00007 -0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 -0.00003 11 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 12 4ZZ -0.00001 0.00004 -0.00003 -0.00007 -0.00004 13 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 14 4XZ 0.00000 -0.00002 0.00002 0.00000 0.00001 15 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00006 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 17 2S 0.00005 -0.00014 0.00012 -0.00041 -0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 21 3S -0.00053 0.00102 -0.00079 0.00148 0.00369 22 3PX -0.00009 -0.00009 -0.00019 0.00090 0.00076 23 3PY -0.00028 0.00040 -0.00067 0.00037 0.00137 24 3PZ -0.00016 -0.00018 -0.00037 0.00000 -0.00002 25 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 26 4YY 0.00000 -0.00002 0.00004 -0.00020 -0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 -0.00020 28 4XY 0.00000 -0.00002 -0.00002 0.00007 0.00010 29 4XZ -0.00001 0.00001 -0.00003 -0.00009 -0.00012 30 4YZ -0.00001 0.00000 -0.00002 -0.00003 -0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 32 2S -0.00015 0.00002 0.00012 -0.00041 0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S 0.00112 -0.00028 -0.00079 0.00148 -0.00369 37 3PX -0.00007 -0.00011 -0.00019 0.00090 -0.00076 38 3PY -0.00046 0.00017 0.00067 -0.00037 0.00137 39 3PZ -0.00013 -0.00019 -0.00037 0.00000 0.00002 40 4XX 0.00003 0.00001 0.00004 -0.00005 0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 42 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 0.00010 44 4XZ 0.00001 -0.00001 -0.00003 -0.00009 0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00005 46 4 C 1S 0.00002 0.00000 -0.00002 -0.00008 0.00004 47 2S 0.00011 -0.00001 -0.00007 -0.00010 0.00006 48 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 49 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 50 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 51 3S -0.00114 0.00026 0.00019 0.00041 0.00110 52 3PX -0.00045 0.00012 0.00024 -0.00002 0.00054 53 3PY 0.00013 -0.00024 -0.00025 0.00017 -0.00035 54 3PZ -0.00026 0.00012 0.00019 -0.00007 0.00056 55 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 56 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 57 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 58 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 59 4XZ -0.00002 0.00000 0.00002 0.00000 -0.00001 60 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 62 2S 0.00009 -0.00005 0.00012 -0.00020 -0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 64 2S -0.00007 0.00007 0.00012 -0.00020 0.00028 65 7 C 1S -0.00001 0.00001 -0.00012 0.70202 0.70239 66 2S 0.00002 0.00031 -0.00038 0.03460 0.03561 67 2PX -0.00007 0.00025 0.00006 0.00041 0.00036 68 2PY 0.00000 -0.00015 -0.00014 -0.00024 0.00010 69 2PZ -0.00006 0.00020 0.00002 0.00060 0.00067 70 3S 0.00054 -0.00219 0.00089 -0.00716 -0.01899 71 3PX 0.00052 -0.00098 0.00066 0.00005 -0.00024 72 3PY -0.00002 0.00064 0.00057 0.00047 -0.00480 73 3PZ 0.00053 -0.00081 0.00080 -0.00080 -0.00264 74 4XX -0.00005 0.00011 0.00007 -0.00639 -0.00611 75 4YY -0.00012 0.00009 -0.00003 -0.00645 -0.00589 76 4ZZ -0.00004 0.00005 -0.00003 -0.00635 -0.00604 77 4XY -0.00001 -0.00008 0.00004 -0.00009 0.00002 78 4XZ -0.00002 0.00007 0.00018 0.00019 0.00019 79 4YZ -0.00002 -0.00007 0.00000 0.00007 0.00001 80 8 H 1S 0.00004 0.00011 0.00006 -0.00026 -0.00012 81 2S 0.00011 0.00005 0.00039 0.00139 0.00070 82 9 C 1S 0.00001 -0.00001 -0.00012 0.70205 -0.70236 83 2S 0.00030 0.00010 -0.00038 0.03460 -0.03560 84 2PX 0.00026 -0.00001 0.00006 0.00041 -0.00036 85 2PY 0.00015 0.00004 0.00014 0.00024 0.00010 86 2PZ 0.00021 -0.00001 0.00002 0.00060 -0.00067 87 3S -0.00226 0.00000 0.00089 -0.00716 0.01899 88 3PX -0.00107 0.00027 0.00066 0.00005 0.00024 89 3PY -0.00063 -0.00013 -0.00057 -0.00047 -0.00480 90 3PZ -0.00091 0.00032 0.00080 -0.00080 0.00265 91 4XX 0.00012 -0.00002 0.00007 -0.00639 0.00611 92 4YY 0.00011 -0.00009 -0.00003 -0.00645 0.00589 93 4ZZ 0.00006 -0.00003 -0.00003 -0.00635 0.00604 94 4XY 0.00007 0.00003 -0.00004 0.00009 0.00002 95 4XZ 0.00007 -0.00001 0.00018 0.00019 -0.00019 96 4YZ 0.00006 0.00003 0.00000 -0.00007 0.00001 97 10 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 98 2S 0.00002 0.00012 0.00039 0.00139 -0.00070 99 11 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 100 2S 0.00009 -0.00004 -0.00025 -0.00007 -0.00001 101 12 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 102 2S -0.00006 0.00008 -0.00025 -0.00007 0.00001 103 13 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 104 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 105 2PX 0.00002 -0.00002 -0.00006 -0.00013 0.00015 106 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 107 2PZ -0.00003 0.00000 0.00000 0.00020 -0.00028 108 3S -0.00008 0.00049 0.00051 -0.00023 -0.00029 109 3PX 0.00010 0.00007 0.00001 0.00054 -0.00141 110 3PY 0.00019 -0.00005 0.00001 -0.00019 0.00084 111 3PZ 0.00041 -0.00021 -0.00041 -0.00027 0.00056 112 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 113 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 114 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 115 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 116 4XZ -0.00003 0.00001 0.00003 0.00001 -0.00003 117 4YZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 118 14 H 1S 0.00010 -0.00002 -0.00007 -0.00004 0.00018 119 2S -0.00044 -0.00006 0.00011 -0.00027 0.00023 120 15 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 121 2S -0.00012 0.00005 0.00012 0.00049 -0.00082 122 16 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 123 2S -0.00005 -0.00002 -0.00005 -0.00012 -0.00029 124 2PX -0.00002 0.00002 -0.00006 -0.00013 -0.00015 125 2PY -0.00001 0.00000 -0.00004 -0.00004 0.00001 126 2PZ 0.00001 -0.00003 0.00000 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0.00140 0.00114 0.00000 -0.00352 147 3PX -0.00037 0.00006 0.00053 -0.00028 0.00045 148 3PY -0.00037 -0.00014 0.00039 0.00072 0.00031 149 3PZ -0.00015 -0.00002 0.00039 -0.00014 -0.00008 150 4XX -0.00816 -0.00096 -0.00010 -0.00015 0.00038 151 4YY -0.00824 -0.00104 -0.00050 -0.00004 0.00038 152 4ZZ -0.00817 -0.00097 -0.00002 -0.00008 0.00034 153 4XY 0.00001 0.00000 0.00016 -0.00009 0.00017 154 4XZ -0.00004 -0.00003 -0.00020 -0.00032 0.00037 155 4YZ 0.00002 0.00000 0.00020 -0.00004 0.00013 156 20 O 1S -0.11928 0.98551 -0.00007 -0.00003 -0.00014 157 2S -0.00303 0.02555 0.00001 0.00009 -0.00035 158 2PX 0.00003 -0.00026 -0.00009 0.00008 0.00006 159 2PY -0.00013 0.00087 0.00000 0.00004 -0.00003 160 2PZ 0.00003 -0.00009 -0.00006 0.00006 0.00002 161 3S -0.00178 0.01308 0.00114 0.00000 0.00352 162 3PX 0.00015 -0.00034 0.00053 -0.00028 -0.00045 163 3PY 0.00005 0.00039 -0.00039 -0.00072 0.00031 164 3PZ 0.00002 -0.00015 0.00039 -0.00014 0.00008 165 4XX 0.00101 -0.00816 -0.00010 -0.00015 -0.00038 166 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0.54161 187 2S 0.31783 188 23 H 1S 0.54013 189 2S 0.30934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906326 0.553380 -0.043946 0.509926 0.367131 -0.051755 2 C 0.553380 4.999310 -0.022711 -0.043944 -0.052126 0.006077 3 C -0.043946 -0.022711 4.999218 0.553466 0.006077 -0.052128 4 C 0.509926 -0.043944 0.553466 4.906139 -0.051747 0.367131 5 H 0.367131 -0.052126 0.006077 -0.051747 0.624215 -0.007408 6 H -0.051755 0.006077 -0.052128 0.367131 -0.007408 0.624226 7 C -0.016914 0.109674 -0.006324 -0.022829 0.000631 -0.000074 8 H -0.004216 -0.018637 0.001041 0.002105 0.000298 0.000020 9 C -0.022843 -0.006324 0.109633 -0.016878 -0.000074 0.000631 10 H 0.002107 0.001041 -0.018617 -0.004213 0.000020 0.000298 11 H 0.007379 0.000137 0.361914 -0.042415 -0.000145 -0.007995 12 H -0.042416 0.361913 0.000137 0.007379 -0.007994 -0.000145 13 C -0.031235 -0.033018 0.374482 -0.023519 -0.000155 0.005699 14 H 0.001074 0.001386 -0.033822 0.003491 0.000017 -0.000199 15 H 0.001686 0.002386 -0.039428 -0.005858 -0.000001 -0.000050 16 C -0.023519 0.374472 -0.033028 -0.031226 0.005697 -0.000156 17 H 0.003494 -0.033808 0.001391 0.001073 -0.000199 0.000017 18 H -0.005867 -0.039440 0.002382 0.001689 -0.000050 -0.000001 19 O 0.000474 -0.000389 -0.010794 0.000580 0.000001 -0.000014 20 O 0.000580 -0.010799 -0.000388 0.000474 -0.000014 0.000001 21 C -0.000126 0.000260 0.000261 -0.000126 0.000000 0.000000 22 H -0.000062 0.000714 0.000714 -0.000061 0.000000 0.000000 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016914 -0.004216 -0.022843 0.002107 0.007379 -0.042416 2 C 0.109674 -0.018637 -0.006324 0.001041 0.000137 0.361913 3 C -0.006324 0.001041 0.109633 -0.018617 0.361914 0.000137 4 C -0.022829 0.002105 -0.016878 -0.004213 -0.042415 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007994 6 H -0.000074 0.000020 0.000631 0.000298 -0.007995 -0.000145 7 C 4.923723 0.381032 0.490231 -0.042182 0.001099 -0.008907 8 H 0.381032 0.540717 -0.042178 -0.000192 -0.000034 -0.000381 9 C 0.490231 -0.042178 4.923703 0.381028 -0.008898 0.001100 10 H -0.042182 -0.000192 0.381028 0.540690 -0.000379 -0.000034 11 H 0.001099 -0.000034 -0.008898 -0.000379 0.613633 -0.000004 12 H -0.008907 -0.000381 0.001100 -0.000034 -0.000004 0.613628 13 C -0.014417 0.000286 -0.004107 0.000460 -0.051202 0.005214 14 H 0.000553 -0.000050 -0.010519 0.000523 -0.000664 -0.000156 15 H 0.000342 0.000003 0.002064 -0.000059 -0.000658 -0.000112 16 C -0.004130 0.000462 -0.014423 0.000286 0.005215 -0.051195 17 H -0.010495 0.000522 0.000554 -0.000050 -0.000156 -0.000668 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000655 19 O -0.039174 0.002500 0.230651 -0.036732 0.000523 -0.000011 20 O 0.230638 -0.036735 -0.039175 0.002501 -0.000011 0.000524 21 C -0.058179 0.005649 -0.058171 0.005649 -0.000038 -0.000038 22 H 0.004887 -0.000394 0.004888 -0.000394 0.000009 0.000009 23 H 0.003982 0.000081 0.003982 0.000081 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031235 0.001074 0.001686 -0.023519 0.003494 -0.005867 2 C -0.033018 0.001386 0.002386 0.374472 -0.033808 -0.039440 3 C 0.374482 -0.033822 -0.039428 -0.033028 0.001391 0.002382 4 C -0.023519 0.003491 -0.005858 -0.031226 0.001073 0.001689 5 H -0.000155 0.000017 -0.000001 0.005697 -0.000199 -0.000050 6 H 0.005699 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014417 0.000553 0.000342 -0.004130 -0.010495 0.002064 8 H 0.000286 -0.000050 0.000003 0.000462 0.000522 -0.000059 9 C -0.004107 -0.010519 0.002064 -0.014423 0.000554 0.000341 10 H 0.000460 0.000523 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051202 -0.000664 -0.000658 0.005215 -0.000156 -0.000112 12 H 0.005214 -0.000156 -0.000112 -0.051195 -0.000668 -0.000655 13 C 5.060611 0.352736 0.375819 0.333675 -0.027674 -0.034060 14 H 0.352736 0.605954 -0.042572 -0.027673 -0.012411 0.004406 15 H 0.375819 -0.042572 0.602096 -0.034062 0.004403 -0.012447 16 C 0.333675 -0.027673 -0.034062 5.060558 0.352757 0.375822 17 H -0.027674 -0.012411 0.004403 0.352757 0.605924 -0.042565 18 H -0.034060 0.004406 -0.012447 0.375822 -0.042565 0.602090 19 O -0.004506 0.013092 0.000029 0.000321 0.000123 -0.000028 20 O 0.000320 0.000124 -0.000028 -0.004490 0.013069 0.000029 21 C -0.000448 -0.000293 -0.000014 -0.000446 -0.000291 -0.000014 22 H 0.000524 -0.001806 0.000088 0.000521 -0.001800 0.000088 23 H 0.000065 0.000259 -0.000002 0.000065 0.000259 -0.000002 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 2 C -0.000389 -0.010799 0.000260 0.000714 -0.000074 3 C -0.010794 -0.000388 0.000261 0.000714 -0.000074 4 C 0.000580 0.000474 -0.000126 -0.000061 0.000006 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039174 0.230638 -0.058179 0.004887 0.003982 8 H 0.002500 -0.036735 0.005649 -0.000394 0.000081 9 C 0.230651 -0.039175 -0.058171 0.004888 0.003982 10 H -0.036732 0.002501 0.005649 -0.000394 0.000081 11 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 12 H -0.000011 0.000524 -0.000038 0.000009 0.000000 13 C -0.004506 0.000320 -0.000448 0.000524 0.000065 14 H 0.013092 0.000124 -0.000293 -0.001806 0.000259 15 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 16 C 0.000321 -0.004490 -0.000446 0.000521 0.000065 17 H 0.000123 0.013069 -0.000291 -0.001800 0.000259 18 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 19 O 8.190560 -0.042484 0.255641 -0.050936 -0.035475 20 O -0.042484 8.190591 0.255665 -0.050937 -0.035477 21 C 0.255641 0.255665 4.669057 0.360627 0.366218 22 H -0.050936 -0.050937 0.360627 0.665510 -0.072754 23 H -0.035475 -0.035477 0.366218 -0.072754 0.618326 Mulliken charges: 1 1 C -0.110665 2 C -0.149480 3 C -0.149456 4 C -0.110642 5 H 0.115825 6 H 0.115826 7 C 0.074768 8 H 0.168159 9 C 0.074785 10 H 0.168164 11 H 0.122803 12 H 0.122810 13 C -0.285550 14 H 0.146549 15 H 0.146374 16 C -0.285502 17 H 0.146532 18 H 0.146384 19 O -0.473954 20 O -0.473975 21 C 0.199155 22 H 0.140563 23 H 0.150526 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005160 2 C -0.026670 3 C -0.026654 4 C 0.005185 7 C 0.242927 9 C 0.242949 13 C 0.007373 16 C 0.007414 19 O -0.473954 20 O -0.473975 21 C 0.490245 APT charges: 1 1 C -0.405442 2 C -0.691021 3 C -0.691014 4 C -0.405397 5 H 0.579657 6 H 0.579661 7 C -0.405245 8 H 0.522924 9 C -0.405153 10 H 0.522900 11 H 0.476049 12 H 0.476043 13 C -0.855514 14 H 0.329236 15 H 0.553115 16 C -0.855596 17 H 0.329351 18 H 0.553106 19 O -0.299643 20 O -0.299698 21 C -0.600478 22 H 0.335299 23 H 0.656861 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.174216 2 C -0.214978 3 C -0.214965 4 C 0.174264 7 C 0.117679 9 C 0.117747 13 C 0.026836 16 C 0.026860 19 O -0.299643 20 O -0.299698 21 C 0.391682 Electronic spatial extent (au): = 1462.8803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2913 Y= 0.0001 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0616 YY= -66.2575 ZZ= -61.0976 XY= 0.0001 XZ= 2.5918 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5893 YY= -1.7853 ZZ= 3.3746 XY= 0.0001 XZ= 2.5918 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3349 YYY= -0.0002 ZZZ= -4.5893 XYY= -4.5856 XXY= 0.0017 XXZ= 2.3229 XZZ= 4.2927 YZZ= 0.0003 YYZ= -4.6297 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3569 YYYY= -454.0207 ZZZZ= -400.8087 XXXY= 0.0008 XXXZ= 25.2401 YYYX= -0.0023 YYYZ= 0.0015 ZZZX= -1.4201 ZZZY= -0.0008 XXYY= -270.3084 XXZZ= -230.4593 YYZZ= -137.0173 XXYZ= -0.0003 YYXZ= 2.4751 ZZXY= -0.0010 N-N= 6.505328314241D+02 E-N=-2.466034272308D+03 KE= 4.958567282804D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176839 29.026241 2 O -19.176823 29.026262 3 O -10.292296 15.888379 4 O -10.238596 15.880969 5 O -10.238014 15.892084 6 O -10.186437 15.889748 7 O -10.186413 15.884766 8 O -10.180370 15.882765 9 O -10.180193 15.889177 10 O -10.169363 15.876087 11 O -10.168861 15.885789 12 O -1.107164 2.296505 13 O -1.013190 2.785725 14 O -0.829084 1.400530 15 O -0.765910 1.721695 16 O -0.733695 1.473751 17 O -0.728676 1.513930 18 O -0.643760 1.895241 19 O -0.614526 1.756519 20 O -0.603987 1.457211 21 O -0.584676 1.408521 22 O -0.532372 1.336076 23 O -0.511534 1.178814 24 O -0.494177 0.996032 25 O -0.470195 1.352485 26 O -0.446710 1.573926 27 O -0.443551 1.142368 28 O -0.441051 1.574401 29 O -0.405579 1.357442 30 O -0.397903 1.212973 31 O -0.389635 1.719273 32 O -0.384147 1.292196 33 O -0.373283 1.574823 34 O -0.355255 2.366977 35 O -0.348816 1.413618 36 O -0.328580 1.796850 37 O -0.319423 1.470132 38 O -0.317079 1.391309 39 O -0.286259 1.368492 40 O -0.198005 1.279526 41 O -0.185598 1.798761 42 V -0.006987 1.479523 43 V 0.010189 1.673701 44 V 0.083783 0.940019 45 V 0.112322 0.984460 46 V 0.119130 1.770328 47 V 0.122475 1.842689 48 V 0.123160 1.000104 49 V 0.135169 1.073482 50 V 0.144244 1.535453 51 V 0.145257 1.041214 52 V 0.163940 1.653271 53 V 0.171441 1.388428 54 V 0.177646 1.367770 55 V 0.192702 1.270988 56 V 0.197766 2.353310 57 V 0.203002 1.219660 58 V 0.228866 1.314574 59 V 0.236119 1.143552 60 V 0.242716 1.412483 61 V 0.249117 1.439819 62 V 0.304389 1.683473 63 V 0.313626 1.479599 64 V 0.326624 1.752318 65 V 0.370137 2.525590 66 V 0.432159 1.929590 67 V 0.473978 1.814262 68 V 0.477971 1.842626 69 V 0.491399 1.615987 70 V 0.508298 2.036325 71 V 0.523166 2.095554 72 V 0.546532 2.522636 73 V 0.547870 1.755791 74 V 0.548668 2.108175 75 V 0.568904 2.371479 76 V 0.579344 2.171850 77 V 0.607436 2.323774 78 V 0.613352 1.950988 79 V 0.618231 1.942454 80 V 0.636307 2.358970 81 V 0.663091 2.521672 82 V 0.678634 2.532028 83 V 0.712831 2.399504 84 V 0.722926 2.418505 85 V 0.740948 2.512573 86 V 0.751903 2.579608 87 V 0.775359 2.174367 88 V 0.795755 2.393694 89 V 0.798775 2.614842 90 V 0.810696 2.533218 91 V 0.828476 2.500813 92 V 0.842085 2.285702 93 V 0.854433 2.766073 94 V 0.864506 2.706423 95 V 0.880603 2.597113 96 V 0.884453 2.489209 97 V 0.885198 2.710874 98 V 0.887090 2.868293 99 V 0.898056 2.577263 100 V 0.913838 2.700600 101 V 0.937171 2.656086 102 V 0.940298 2.589385 103 V 0.951231 2.714875 104 V 1.007937 2.256256 105 V 1.014396 2.336101 106 V 1.022963 2.836245 107 V 1.027235 2.465139 108 V 1.092085 3.076128 109 V 1.099197 2.654336 110 V 1.114150 2.823357 111 V 1.149200 2.615992 112 V 1.151855 2.999959 113 V 1.189442 2.470888 114 V 1.204057 2.548131 115 V 1.251291 2.394783 116 V 1.264402 2.522646 117 V 1.367266 2.620183 118 V 1.370438 2.851704 119 V 1.398327 2.557552 120 V 1.427086 2.655522 121 V 1.432152 2.569725 122 V 1.438579 2.643581 123 V 1.475727 2.604513 124 V 1.492047 2.727388 125 V 1.526436 2.731812 126 V 1.585291 2.729123 127 V 1.639990 2.848165 128 V 1.661087 2.867811 129 V 1.720437 2.847581 130 V 1.723419 2.956190 131 V 1.758446 2.890032 132 V 1.770892 3.084046 133 V 1.794195 3.089678 134 V 1.860008 3.080339 135 V 1.877771 3.223078 136 V 1.885338 3.369072 137 V 1.908418 3.243886 138 V 1.935610 3.247703 139 V 1.958242 3.419572 140 V 1.976511 3.549609 141 V 1.978371 3.699813 142 V 1.981021 3.551096 143 V 2.000541 3.502572 144 V 2.019374 3.666183 145 V 2.041590 3.521434 146 V 2.088891 3.490902 147 V 2.120235 3.689737 148 V 2.140820 3.517814 149 V 2.160235 3.640707 150 V 2.230108 3.505946 151 V 2.254868 3.549606 152 V 2.262021 3.557648 153 V 2.279870 3.600180 154 V 2.291950 3.680124 155 V 2.309588 3.817564 156 V 2.318541 3.601887 157 V 2.371178 3.779146 158 V 2.401508 3.844973 159 V 2.434371 3.875147 160 V 2.448087 3.771371 161 V 2.451439 3.854199 162 V 2.484080 3.927500 163 V 2.522275 3.909344 164 V 2.545387 4.007259 165 V 2.598903 4.362554 166 V 2.627402 4.427856 167 V 2.645179 4.262181 168 V 2.675689 4.223207 169 V 2.692963 4.304495 170 V 2.694415 4.369064 171 V 2.736160 4.291638 172 V 2.765925 4.303060 173 V 2.803885 4.577614 174 V 2.866865 4.485925 175 V 2.879935 4.651877 176 V 2.944566 4.768118 177 V 3.105785 4.916565 178 V 3.131189 4.838732 179 V 4.006241 10.862520 180 V 4.105758 10.794547 181 V 4.127670 10.147712 182 V 4.252016 10.394681 183 V 4.268096 10.250149 184 V 4.362065 10.479353 185 V 4.370180 10.258844 186 V 4.448570 10.340540 187 V 4.489349 10.367756 188 V 4.649648 10.705328 189 V 4.874512 11.552569 Total kinetic energy from orbitals= 4.958567282804D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 204.006 0.010 180.116 8.213 0.003 127.240 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 -0.000014867 0.000016319 0.000012416 2 6 0.000019179 -0.000014955 -0.000016310 3 6 -0.000015130 -0.000007933 0.000015588 4 6 0.000011861 0.000005616 -0.000010210 5 1 -0.000000475 0.000000063 0.000000389 6 1 0.000001148 0.000000119 0.000001062 7 6 -0.000008416 0.000023221 -0.000000636 8 1 0.000004179 -0.000001286 0.000001550 9 6 0.000003226 -0.000020044 0.000000915 10 1 0.000000843 -0.000000992 0.000000449 11 1 0.000001073 0.000000077 -0.000002857 12 1 -0.000000556 -0.000000213 0.000002285 13 6 -0.000001076 -0.000002896 0.000001722 14 1 0.000001835 0.000000589 0.000001207 15 1 0.000001214 -0.000000319 -0.000001426 16 6 -0.000001875 0.000000108 -0.000002282 17 1 -0.000001726 -0.000000093 -0.000001989 18 1 -0.000001498 0.000001131 0.000001181 19 8 -0.000002049 0.000003455 -0.000000670 20 8 0.000000858 -0.000000536 -0.000002097 21 6 0.000001654 -0.000000896 -0.000001261 22 1 0.000000346 -0.000001443 0.000000971 23 1 0.000000252 0.000000909 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023221 RMS 0.000007069 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020193 RMS 0.000002609 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 0.12617 0.15481 0.16308 Eigenvalues --- 0.18370 0.18745 0.23372 0.24268 0.26917 Eigenvalues --- 0.27588 0.29672 0.30156 0.30786 0.32286 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35566 0.36576 0.38193 0.38370 Eigenvalues --- 0.41331 0.41743 0.43947 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56548 0.56527 -0.16960 0.16958 0.14497 D67 D56 D54 R13 D3 1 -0.14493 -0.11839 0.11836 -0.11434 -0.11056 RFO step: Lambda0=2.882395711D-11 Lambda=-1.52535506D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016316 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62036 -0.00002 0.00000 -0.00007 -0.00007 2.62029 R2 2.66026 0.00000 0.00000 0.00001 0.00001 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37550 0.00000 0.00000 0.00040 0.00040 4.37589 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86317 0.00000 0.00000 -0.00001 -0.00001 2.86316 R7 2.62024 0.00002 0.00000 0.00005 0.00005 2.62029 R8 4.37626 0.00000 0.00000 -0.00036 -0.00036 4.37590 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00001 0.00001 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03576 0.00000 0.00000 -0.00001 -0.00001 2.03574 R13 2.62520 0.00002 0.00000 0.00005 0.00005 2.62525 R14 2.63225 0.00000 0.00000 -0.00004 -0.00004 2.63220 R15 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63217 0.00000 0.00000 0.00003 0.00003 2.63220 R17 2.07029 0.00000 0.00000 -0.00001 -0.00001 2.07029 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00000 0.00000 2.94454 R20 4.44110 0.00000 0.00000 0.00006 0.00006 4.44116 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44249 0.00000 0.00000 -0.00133 -0.00133 4.44116 R24 2.69182 0.00000 0.00000 -0.00003 -0.00003 2.69179 R25 2.69178 0.00000 0.00000 0.00002 0.00002 2.69179 R26 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 R27 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 A1 2.06739 0.00000 0.00000 0.00002 0.00002 2.06741 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72740 0.00000 0.00000 -0.00006 -0.00006 1.72734 A5 2.08079 0.00000 0.00000 0.00002 0.00002 2.08081 A6 2.09869 0.00000 0.00000 0.00008 0.00008 2.09878 A7 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A8 1.63592 0.00000 0.00000 -0.00014 -0.00014 1.63578 A9 2.01647 0.00000 0.00000 -0.00003 -0.00003 2.01644 A10 1.72728 0.00000 0.00000 0.00006 0.00006 1.72734 A11 2.08085 0.00000 0.00000 -0.00003 -0.00003 2.08081 A12 2.09885 0.00000 0.00000 -0.00007 -0.00007 2.09878 A13 1.73928 0.00000 0.00000 -0.00005 -0.00005 1.73924 A14 1.63562 0.00000 0.00000 0.00017 0.00017 1.63578 A15 2.01641 0.00000 0.00000 0.00003 0.00003 2.01644 A16 2.06744 0.00000 0.00000 -0.00003 -0.00003 2.06741 A17 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A18 2.09937 0.00000 0.00000 0.00001 0.00001 2.09938 A19 1.54426 0.00000 0.00000 -0.00013 -0.00013 1.54414 A20 1.86440 0.00000 0.00000 -0.00010 -0.00010 1.86429 A21 1.86553 0.00000 0.00000 0.00004 0.00004 1.86557 A22 2.21848 0.00000 0.00000 0.00006 0.00006 2.21853 A23 1.99447 0.00000 0.00000 0.00005 0.00005 1.99452 A24 1.90226 0.00000 0.00000 0.00002 0.00002 1.90228 A25 1.86421 0.00000 0.00000 0.00009 0.00009 1.86429 A26 1.54411 0.00000 0.00000 0.00003 0.00003 1.54413 A27 1.86548 0.00000 0.00000 0.00010 0.00010 1.86557 A28 2.21857 0.00000 0.00000 -0.00004 -0.00004 2.21853 A29 1.90232 0.00000 0.00000 -0.00005 -0.00005 1.90228 A30 1.99456 0.00000 0.00000 -0.00004 -0.00004 1.99452 A31 1.91095 0.00000 0.00000 0.00005 0.00005 1.91100 A32 1.87952 0.00000 0.00000 -0.00005 -0.00005 1.87947 A33 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A34 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A35 1.94894 0.00000 0.00000 -0.00001 -0.00001 1.94893 A36 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A37 2.15607 0.00000 0.00000 -0.00040 -0.00040 2.15568 A38 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A39 1.91104 0.00000 0.00000 -0.00004 -0.00004 1.91100 A40 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A41 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A42 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A43 1.84430 0.00000 0.00000 -0.00002 -0.00002 1.84427 A44 2.15547 0.00000 0.00000 0.00021 0.00021 2.15568 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A47 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A48 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A49 1.91614 0.00000 0.00000 0.00002 0.00002 1.91615 A50 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A51 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05536 0.00000 0.00000 0.00017 0.00017 1.05553 A54 1.82366 0.00000 0.00000 0.00033 0.00033 1.82398 A55 1.82384 0.00000 0.00000 0.00015 0.00015 1.82398 D1 -1.13888 0.00000 0.00000 0.00005 0.00005 -1.13883 D2 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D3 0.60106 0.00000 0.00000 -0.00013 -0.00013 0.60093 D4 1.75985 0.00000 0.00000 0.00007 0.00007 1.75993 D5 -0.09761 0.00000 0.00000 0.00007 0.00007 -0.09754 D6 -2.78339 0.00000 0.00000 -0.00011 -0.00011 -2.78350 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.90002 0.00000 0.00000 0.00000 0.00000 2.90002 D9 -2.90001 0.00000 0.00000 -0.00001 -0.00001 -2.90002 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -1.25628 0.00000 0.00000 0.00006 0.00006 -1.25621 D12 0.98646 0.00000 0.00000 0.00005 0.00005 0.98652 D13 3.02076 0.00000 0.00000 0.00004 0.00004 3.02080 D14 0.87095 0.00000 0.00000 0.00008 0.00008 0.87103 D15 3.11369 0.00000 0.00000 0.00007 0.00007 3.11376 D16 -1.13520 0.00000 0.00000 0.00006 0.00006 -1.13514 D17 2.90769 0.00000 0.00000 0.00002 0.00002 2.90771 D18 -1.13275 0.00000 0.00000 0.00001 0.00001 -1.13274 D19 0.90155 0.00000 0.00000 0.00000 0.00000 0.90154 D20 -0.56960 0.00000 0.00000 0.00039 0.00039 -0.56921 D21 -2.75043 0.00000 0.00000 0.00039 0.00039 -2.75004 D22 1.53555 0.00000 0.00000 0.00042 0.00042 1.53597 D23 1.22194 0.00000 0.00000 0.00025 0.00025 1.22219 D24 -0.95889 0.00000 0.00000 0.00025 0.00025 -0.95864 D25 -2.95610 0.00000 0.00000 0.00028 0.00028 -2.95582 D26 3.01179 0.00000 0.00000 0.00021 0.00021 3.01200 D27 0.83096 0.00000 0.00000 0.00021 0.00021 0.83118 D28 -1.16624 0.00000 0.00000 0.00024 0.00024 -1.16600 D29 1.13876 0.00000 0.00000 0.00008 0.00008 1.13883 D30 -1.76002 0.00000 0.00000 0.00009 0.00009 -1.75993 D31 2.99625 0.00000 0.00000 0.00004 0.00004 2.99630 D32 0.09748 0.00000 0.00000 0.00006 0.00006 0.09754 D33 -0.60079 0.00000 0.00000 -0.00014 -0.00014 -0.60093 D34 2.78362 0.00000 0.00000 -0.00012 -0.00012 2.78350 D35 -0.98655 0.00000 0.00000 0.00004 0.00004 -0.98652 D36 1.25619 0.00000 0.00000 0.00002 0.00002 1.25622 D37 -3.02080 0.00000 0.00000 0.00000 0.00000 -3.02080 D38 -3.11383 0.00000 0.00000 0.00007 0.00007 -3.11376 D39 -0.87108 0.00000 0.00000 0.00006 0.00006 -0.87103 D40 1.13511 0.00000 0.00000 0.00003 0.00003 1.13514 D41 1.13273 0.00000 0.00000 0.00001 0.00001 1.13274 D42 -2.90771 0.00000 0.00000 0.00000 0.00000 -2.90771 D43 -0.90151 0.00000 0.00000 -0.00003 -0.00003 -0.90154 D44 2.74962 0.00000 0.00000 0.00041 0.00041 2.75003 D45 -1.53641 0.00000 0.00000 0.00043 0.00043 -1.53598 D46 0.56881 0.00000 0.00000 0.00039 0.00039 0.56921 D47 0.95838 0.00000 0.00000 0.00026 0.00026 0.95864 D48 2.95554 0.00000 0.00000 0.00028 0.00028 2.95582 D49 -1.22243 0.00000 0.00000 0.00024 0.00024 -1.22219 D50 -0.83140 0.00000 0.00000 0.00022 0.00022 -0.83118 D51 1.16576 0.00000 0.00000 0.00024 0.00024 1.16600 D52 -3.01221 0.00000 0.00000 0.00020 0.00020 -3.01200 D53 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D54 -1.76564 0.00000 0.00000 -0.00015 -0.00015 -1.76578 D55 2.00967 0.00000 0.00000 0.00008 0.00008 2.00976 D56 1.76607 0.00000 0.00000 -0.00028 -0.00028 1.76578 D57 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D58 -2.50750 0.00000 0.00000 -0.00015 -0.00015 -2.50764 D59 -2.00971 0.00000 0.00000 -0.00005 -0.00005 -2.00976 D60 2.50779 0.00000 0.00000 -0.00015 -0.00015 2.50765 D61 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D62 -1.91025 0.00000 0.00000 0.00025 0.00025 -1.91001 D63 2.69544 0.00000 0.00000 0.00036 0.00036 2.69580 D64 0.09877 0.00000 0.00000 0.00015 0.00015 0.09893 D65 1.91016 0.00000 0.00000 -0.00016 -0.00016 1.91001 D66 -0.09864 0.00000 0.00000 -0.00029 -0.00029 -0.09893 D67 -2.69570 0.00000 0.00000 -0.00009 -0.00009 -2.69580 D68 -1.77151 0.00000 0.00000 0.00027 0.00027 -1.77124 D69 2.49194 0.00000 0.00000 0.00029 0.00029 2.49223 D70 0.42003 0.00000 0.00000 0.00029 0.00029 0.42032 D71 0.00050 0.00000 0.00000 -0.00050 -0.00050 0.00000 D72 2.16053 0.00000 0.00000 -0.00053 -0.00053 2.15999 D73 -2.08863 0.00000 0.00000 -0.00055 -0.00055 -2.08918 D74 -2.15945 0.00000 0.00000 -0.00054 -0.00054 -2.15999 D75 0.00058 0.00000 0.00000 -0.00058 -0.00058 0.00000 D76 2.03461 0.00000 0.00000 -0.00060 -0.00060 2.03401 D77 2.08975 0.00000 0.00000 -0.00056 -0.00056 2.08918 D78 -2.03341 0.00000 0.00000 -0.00060 -0.00060 -2.03401 D79 0.00062 0.00000 0.00000 -0.00062 -0.00062 0.00000 D80 -0.45431 0.00000 0.00000 -0.00012 -0.00012 -0.45443 D81 1.26787 0.00000 0.00000 -0.00009 -0.00009 1.26777 D82 1.77092 0.00000 0.00000 0.00032 0.00032 1.77124 D83 -0.42065 0.00000 0.00000 0.00033 0.00033 -0.42032 D84 -2.49257 0.00000 0.00000 0.00033 0.00033 -2.49224 D85 0.45455 0.00000 0.00000 -0.00012 -0.00012 0.45443 D86 -1.26731 0.00000 0.00000 -0.00046 -0.00046 -1.26777 D87 0.15801 0.00000 0.00000 0.00038 0.00038 0.15839 D88 -1.92758 0.00000 0.00000 0.00038 0.00038 -1.92720 D89 2.24056 0.00000 0.00000 0.00036 0.00036 2.24092 D90 -0.15806 0.00000 0.00000 -0.00033 -0.00033 -0.15839 D91 1.92752 0.00000 0.00000 -0.00032 -0.00032 1.92720 D92 -2.24058 0.00000 0.00000 -0.00033 -0.00033 -2.24092 D93 0.48250 0.00000 0.00000 -0.00018 -0.00018 0.48232 D94 1.57639 0.00000 0.00000 0.00007 0.00007 1.57646 D95 -1.57628 0.00000 0.00000 -0.00018 -0.00018 -1.57646 D96 -0.48239 0.00000 0.00000 0.00008 0.00008 -0.48232 D97 2.59468 0.00000 0.00000 -0.00016 -0.00016 2.59452 D98 -2.59462 0.00000 0.00000 0.00010 0.00010 -2.59452 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000851 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-7.612363D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3154 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3158 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0956 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,22) 2.3501 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,22) 2.3509 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4528 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2863 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9728 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2206 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2461 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6492 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7314 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5353 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9658 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2238 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2552 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6536 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.714 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5317 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4554 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7783 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2849 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4798 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8222 -DE/DX = 0.0 ! ! A21 A(2,7,20) 106.8872 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1094 -DE/DX = 0.0 ! ! A23 A(8,7,20) 114.2745 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.9915 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8111 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4707 -DE/DX = 0.0 ! ! A27 A(3,9,19) 106.884 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1148 -DE/DX = 0.0 ! ! A29 A(7,9,19) 108.9952 -DE/DX = 0.0 ! ! A30 A(10,9,19) 114.2801 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4893 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6884 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7308 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6678 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6659 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2791 -DE/DX = 0.0 ! ! A37 A(13,14,22) 123.5339 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7302 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4943 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6833 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6642 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.279 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6705 -DE/DX = 0.0 ! ! A44 A(16,17,22) 123.4991 -DE/DX = 0.0 ! ! A45 A(9,19,21) 106.8823 -DE/DX = 0.0 ! ! A46 A(7,20,21) 106.8832 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3911 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8863 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7865 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8865 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7885 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0605 -DE/DX = 0.0 ! ! A53 A(14,22,17) 60.4676 -DE/DX = 0.0 ! ! A54 A(14,22,21) 104.4877 -DE/DX = 0.0 ! ! A55 A(17,22,21) 104.4981 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.253 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6776 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4381 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8322 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5924 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4767 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0008 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1591 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1584 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0014 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9794 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5202 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.0767 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9017 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4013 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -65.0421 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.5986 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9018 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 51.6547 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6356 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.588 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.9806 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.012 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9404 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3718 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5631 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6107 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8207 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2459 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8416 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6725 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.585 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4226 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4899 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5254 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9744 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.0792 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4091 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9093 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 65.0371 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.9009 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.5993 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -51.653 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5418 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.0297 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.5906 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9113 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3398 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.04 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6355 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.793 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5868 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0029 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1635 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 115.1458 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1882 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0218 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -143.6689 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -115.1477 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 143.6859 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0048 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -109.4494 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 154.4374 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 5.6592 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 109.4443 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -5.6515 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -154.4525 -DE/DX = 0.0 ! ! D68 D(3,13,14,22) -101.5001 -DE/DX = 0.0 ! ! D69 D(15,13,14,22) 142.7777 -DE/DX = 0.0 ! ! D70 D(16,13,14,22) 24.0659 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0285 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.789 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.6697 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7271 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0333 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5746 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.7337 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5058 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0354 -DE/DX = 0.0 ! ! D80 D(13,14,22,17) -26.0299 -DE/DX = 0.0 ! ! D81 D(13,14,22,21) 72.6433 -DE/DX = 0.0 ! ! D82 D(2,16,17,22) 101.4664 -DE/DX = 0.0 ! ! D83 D(13,16,17,22) -24.1013 -DE/DX = 0.0 ! ! D84 D(18,16,17,22) -142.8135 -DE/DX = 0.0 ! ! D85 D(16,17,22,14) 26.0438 -DE/DX = 0.0 ! ! D86 D(16,17,22,21) -72.6118 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 9.0532 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) -110.442 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) 128.3744 -DE/DX = 0.0 ! ! D90 D(7,20,21,19) -9.0562 -DE/DX = 0.0 ! ! D91 D(7,20,21,22) 110.439 -DE/DX = 0.0 ! ! D92 D(7,20,21,23) -128.376 -DE/DX = 0.0 ! ! D93 D(19,21,22,14) 27.6451 -DE/DX = 0.0 ! ! D94 D(19,21,22,17) 90.3203 -DE/DX = 0.0 ! ! D95 D(20,21,22,14) -90.3144 -DE/DX = 0.0 ! ! D96 D(20,21,22,17) -27.6392 -DE/DX = 0.0 ! ! D97 D(23,21,22,14) 148.6641 -DE/DX = 0.0 ! ! D98 D(23,21,22,17) -148.6608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109581 0.703903 -0.726720 2 6 0 1.193917 1.364516 0.078209 3 6 0 1.194166 -1.364543 0.078265 4 6 0 2.109670 -0.703848 -0.726668 5 1 0 2.649147 1.244420 -1.502029 6 1 0 2.649329 -1.244342 -1.501931 7 6 0 -0.758465 0.694650 -0.970897 8 1 0 -0.506320 1.344685 -1.792116 9 6 0 -0.758543 -0.694546 -0.971044 10 1 0 -0.506179 -1.344512 -1.792240 11 1 0 1.088791 -2.444715 -0.012282 12 1 0 1.088471 2.444678 -0.012371 13 6 0 0.792227 -0.779114 1.416660 14 1 0 -0.181311 -1.183454 1.714928 15 1 0 1.507164 -1.142086 2.168106 16 6 0 0.792463 0.779066 1.416750 17 1 0 -0.180787 1.183635 1.715633 18 1 0 1.507974 1.141731 2.167795 19 8 0 -1.815853 -1.147938 -0.185764 20 8 0 -1.815842 1.147922 -0.185571 21 6 0 -2.404178 -0.000040 0.418609 22 1 0 -2.200186 -0.000130 1.498168 23 1 0 -3.487560 -0.000038 0.240031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386637 0.000000 3 C 2.400928 2.729059 0.000000 4 C 1.407751 2.400950 1.386572 0.000000 5 H 1.088299 2.151574 3.379495 2.165172 0.000000 6 H 2.165165 3.379528 2.151503 1.088301 2.488762 7 C 2.878436 2.315413 3.025522 3.200257 3.492301 8 H 2.896309 2.527709 3.705387 3.489279 3.170359 9 C 3.200233 3.025354 2.315819 2.878620 3.956499 10 H 3.489060 3.705096 2.527917 2.896301 4.091806 11 H 3.386182 3.811756 1.089070 2.140831 4.273614 12 H 2.140854 1.089070 3.811765 3.386190 2.468888 13 C 2.920418 2.558897 1.515118 2.516978 4.007691 14 H 3.843429 3.325996 2.145553 3.382308 4.924924 15 H 3.485771 3.278543 2.124827 2.989111 4.524315 16 C 2.516925 1.515127 2.558900 2.920327 3.490430 17 H 3.382457 2.145620 3.326362 3.843647 4.285507 18 H 2.988619 2.124767 3.278112 3.485128 3.844532 19 O 4.373898 3.929481 3.029331 3.987421 5.233752 20 O 3.987348 3.029050 3.929661 4.373955 4.656018 21 C 4.709706 3.863182 3.863390 4.709759 5.547398 22 H 4.901008 3.924089 3.924203 4.901018 5.836619 23 H 5.723472 4.878977 4.879201 5.723534 6.499432 6 7 8 9 10 6 H 0.000000 7 C 3.956608 0.000000 8 H 4.092113 1.077276 0.000000 9 C 3.492522 1.389196 2.212745 0.000000 10 H 3.170417 2.212789 2.689197 1.077268 0.000000 11 H 2.468852 3.766551 4.480150 2.719367 2.631088 12 H 4.273633 2.718923 2.630748 3.766330 4.479822 13 C 3.490478 3.205785 4.061156 2.848363 3.507502 14 H 4.285372 3.327768 4.335490 2.790461 3.525862 15 H 3.845019 4.284859 5.091317 3.897176 4.447344 16 C 4.007597 2.848396 3.507646 3.206043 4.061240 17 H 4.925175 2.791104 3.526501 3.328603 4.336194 18 H 4.523596 3.897180 4.447411 4.285011 5.091178 19 O 4.656119 2.264869 3.241668 1.392887 2.081983 20 O 5.233878 1.392924 2.081958 2.264848 3.241733 21 C 5.547494 2.263116 3.208965 2.263093 3.209028 22 H 5.836647 2.942373 3.937471 2.942373 3.937487 23 H 6.499548 3.065436 3.850415 3.065384 3.850502 11 12 13 14 15 11 H 0.000000 12 H 4.889393 0.000000 13 C 2.214509 3.538746 0.000000 14 H 2.487407 4.214173 1.095550 0.000000 15 H 2.574096 4.218372 1.098888 1.748722 0.000000 16 C 3.538744 2.214559 1.558180 2.211025 2.183153 17 H 4.214551 2.487417 2.211001 2.367089 2.909104 18 H 4.217943 2.574253 2.183150 2.909512 2.283817 19 O 3.185700 4.622992 3.083160 2.507114 4.072245 20 O 4.623198 3.185374 3.616993 3.423288 4.671863 21 C 4.285200 4.284972 3.438032 2.832322 4.434366 22 H 4.367473 4.367388 3.093218 2.350127 3.936664 23 H 5.194526 5.194266 4.506439 3.808816 5.474396 16 17 18 19 20 16 C 0.000000 17 H 1.095547 0.000000 18 H 1.098886 1.748748 0.000000 19 O 3.617279 3.424176 4.672221 0.000000 20 O 3.083301 2.507839 4.072606 2.295860 0.000000 21 C 3.438285 2.833165 4.434887 1.424452 1.424426 22 H 3.093497 2.350864 3.937346 2.073838 2.073818 23 H 4.506691 3.809623 5.474968 2.072096 2.072098 21 22 23 21 C 0.000000 22 H 1.098663 0.000000 23 H 1.098001 1.800067 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 -2.109581 -0.703903 -0.726720 2 6 0 -1.193917 -1.364516 0.078209 3 6 0 -1.194166 1.364543 0.078265 4 6 0 -2.109670 0.703848 -0.726668 5 1 0 -2.649147 -1.244420 -1.502029 6 1 0 -2.649329 1.244342 -1.501931 7 6 0 0.758465 -0.694650 -0.970897 8 1 0 0.506320 -1.344685 -1.792116 9 6 0 0.758543 0.694546 -0.971044 10 1 0 0.506179 1.344512 -1.792240 11 1 0 -1.088791 2.444715 -0.012282 12 1 0 -1.088471 -2.444678 -0.012371 13 6 0 -0.792227 0.779114 1.416660 14 1 0 0.181311 1.183454 1.714928 15 1 0 -1.507164 1.142086 2.168106 16 6 0 -0.792463 -0.779066 1.416750 17 1 0 0.180787 -1.183635 1.715633 18 1 0 -1.507974 -1.141731 2.167795 19 8 0 1.815853 1.147938 -0.185764 20 8 0 1.815842 -1.147922 -0.185571 21 6 0 2.404178 0.000040 0.418609 22 1 0 2.200186 0.000130 1.498168 23 1 0 3.487560 0.000038 0.240031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100620 1.0127396 0.9486801 1\1\GINC-CX1-132-1-1\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\26-Feb-20 18\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultrafine pop=full\\Title Card Required\\0,1\C,2 .109581,0.703903,-0.72672\C,1.193917,1.364516,0.078209\C,1.194166,-1.3 64543,0.078265\C,2.10967,-0.703848,-0.726668\H,2.649147,1.24442,-1.502 029\H,2.649329,-1.244342,-1.501931\C,-0.758465,0.69465,-0.970897\H,-0. 50632,1.344685,-1.792116\C,-0.758543,-0.694546,-0.971044\H,-0.506179,- 1.344512,-1.79224\H,1.088791,-2.444715,-0.012282\H,1.088471,2.444678,- 0.012371\C,0.792227,-0.779114,1.41666\H,-0.181311,-1.183454,1.714928\H ,1.507164,-1.142086,2.168106\C,0.792463,0.779066,1.41675\H,-0.180787,1 .183635,1.715633\H,1.507974,1.141731,2.167795\O,-1.815853,-1.147938,-0 .185764\O,-1.815842,1.147922,-0.185571\C,-2.404178,-0.00004,0.418609\H ,-2.200186,-0.00013,1.498168\H,-3.48756,-0.000038,0.240031\\Version=ES 64L-G09RevD.01\State=1-A\HF=-500.488669\RMSD=6.250e-09\RMSF=7.069e-06\ Dipole=-0.1145947,-0.0000414,-0.0985729\Polar=0.,0.,0.,0.,0.,0.\Quadru pole=-1.1816195,-1.3273243,2.5089438,0.0000512,-1.9269035,-0.0002785\P G=C01 [X(C9H12O2)]\\@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 42 minutes 17.3 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Mon Feb 26 14:03:01 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.109581,0.703903,-0.72672 C,0,1.193917,1.364516,0.078209 C,0,1.194166,-1.364543,0.078265 C,0,2.10967,-0.703848,-0.726668 H,0,2.649147,1.24442,-1.502029 H,0,2.649329,-1.244342,-1.501931 C,0,-0.758465,0.69465,-0.970897 H,0,-0.50632,1.344685,-1.792116 C,0,-0.758543,-0.694546,-0.971044 H,0,-0.506179,-1.344512,-1.79224 H,0,1.088791,-2.444715,-0.012282 H,0,1.088471,2.444678,-0.012371 C,0,0.792227,-0.779114,1.41666 H,0,-0.181311,-1.183454,1.714928 H,0,1.507164,-1.142086,2.168106 C,0,0.792463,0.779066,1.41675 H,0,-0.180787,1.183635,1.715633 H,0,1.507974,1.141731,2.167795 O,0,-1.815853,-1.147938,-0.185764 O,0,-1.815842,1.147922,-0.185571 C,0,-2.404178,-0.00004,0.418609 H,0,-2.200186,-0.00013,1.498168 H,0,-3.48756,-0.000038,0.240031 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3154 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3158 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0956 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(14,22) 2.3501 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(17,22) 2.3509 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4528 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2863 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7791 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9728 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.2206 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2461 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6492 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7314 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5353 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9658 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.2238 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2552 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6536 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.714 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5317 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4554 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7783 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2849 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4798 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8222 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 106.8872 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1094 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 114.2745 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 108.9915 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8111 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4707 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 106.884 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.1148 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 108.9952 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 114.2801 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4893 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6884 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7308 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6678 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6659 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2791 calculate D2E/DX2 analytically ! ! A37 A(13,14,22) 123.5339 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7302 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.4943 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6833 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6642 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.279 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6705 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 123.4991 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 106.8823 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 106.8832 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3911 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.8863 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.7865 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.8865 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7885 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0605 calculate D2E/DX2 analytically ! ! A53 A(14,22,17) 60.4676 calculate D2E/DX2 analytically ! ! A54 A(14,22,21) 104.4877 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 104.4981 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.253 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.6776 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4381 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8322 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5924 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.4767 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0008 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.1591 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1584 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0014 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9794 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5202 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.0767 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.9017 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.4013 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -65.0421 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.5986 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.9018 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 51.6547 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.6356 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.588 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.9806 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.012 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9404 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3718 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5631 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6107 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.8207 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.2459 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8416 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6725 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.585 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4226 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4899 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5254 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.9744 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.0792 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.4091 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9093 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 65.0371 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.9009 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.5993 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -51.653 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5418 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -88.0297 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.5906 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.9113 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3398 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.04 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6355 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.793 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.5868 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0029 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1635 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 115.1458 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1882 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0218 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -143.6689 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -115.1477 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 143.6859 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.0048 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -109.4494 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 154.4374 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 5.6592 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 109.4443 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -5.6515 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -154.4525 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,22) -101.5001 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,22) 142.7777 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,22) 24.0659 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0285 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.789 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.6697 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7271 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0333 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5746 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.7337 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5058 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0354 calculate D2E/DX2 analytically ! ! D80 D(13,14,22,17) -26.0299 calculate D2E/DX2 analytically ! ! D81 D(13,14,22,21) 72.6433 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,22) 101.4664 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,22) -24.1013 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) -142.8135 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,14) 26.0438 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,21) -72.6118 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 9.0532 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) -110.442 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) 128.3744 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -9.0562 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) 110.439 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) -128.376 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,14) 27.6451 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,17) 90.3203 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,14) -90.3144 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,17) -27.6392 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,14) 148.6641 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,17) -148.6608 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 2.109581 0.703903 -0.726720 2 6 0 1.193917 1.364516 0.078209 3 6 0 1.194166 -1.364543 0.078265 4 6 0 2.109670 -0.703848 -0.726668 5 1 0 2.649147 1.244420 -1.502029 6 1 0 2.649329 -1.244342 -1.501931 7 6 0 -0.758465 0.694650 -0.970897 8 1 0 -0.506320 1.344685 -1.792116 9 6 0 -0.758543 -0.694546 -0.971044 10 1 0 -0.506179 -1.344512 -1.792240 11 1 0 1.088791 -2.444715 -0.012282 12 1 0 1.088471 2.444678 -0.012371 13 6 0 0.792227 -0.779114 1.416660 14 1 0 -0.181311 -1.183454 1.714928 15 1 0 1.507164 -1.142086 2.168106 16 6 0 0.792463 0.779066 1.416750 17 1 0 -0.180787 1.183635 1.715633 18 1 0 1.507974 1.141731 2.167795 19 8 0 -1.815853 -1.147938 -0.185764 20 8 0 -1.815842 1.147922 -0.185571 21 6 0 -2.404178 -0.000040 0.418609 22 1 0 -2.200186 -0.000130 1.498168 23 1 0 -3.487560 -0.000038 0.240031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386637 0.000000 3 C 2.400928 2.729059 0.000000 4 C 1.407751 2.400950 1.386572 0.000000 5 H 1.088299 2.151574 3.379495 2.165172 0.000000 6 H 2.165165 3.379528 2.151503 1.088301 2.488762 7 C 2.878436 2.315413 3.025522 3.200257 3.492301 8 H 2.896309 2.527709 3.705387 3.489279 3.170359 9 C 3.200233 3.025354 2.315819 2.878620 3.956499 10 H 3.489060 3.705096 2.527917 2.896301 4.091806 11 H 3.386182 3.811756 1.089070 2.140831 4.273614 12 H 2.140854 1.089070 3.811765 3.386190 2.468888 13 C 2.920418 2.558897 1.515118 2.516978 4.007691 14 H 3.843429 3.325996 2.145553 3.382308 4.924924 15 H 3.485771 3.278543 2.124827 2.989111 4.524315 16 C 2.516925 1.515127 2.558900 2.920327 3.490430 17 H 3.382457 2.145620 3.326362 3.843647 4.285507 18 H 2.988619 2.124767 3.278112 3.485128 3.844532 19 O 4.373898 3.929481 3.029331 3.987421 5.233752 20 O 3.987348 3.029050 3.929661 4.373955 4.656018 21 C 4.709706 3.863182 3.863390 4.709759 5.547398 22 H 4.901008 3.924089 3.924203 4.901018 5.836619 23 H 5.723472 4.878977 4.879201 5.723534 6.499432 6 7 8 9 10 6 H 0.000000 7 C 3.956608 0.000000 8 H 4.092113 1.077276 0.000000 9 C 3.492522 1.389196 2.212745 0.000000 10 H 3.170417 2.212789 2.689197 1.077268 0.000000 11 H 2.468852 3.766551 4.480150 2.719367 2.631088 12 H 4.273633 2.718923 2.630748 3.766330 4.479822 13 C 3.490478 3.205785 4.061156 2.848363 3.507502 14 H 4.285372 3.327768 4.335490 2.790461 3.525862 15 H 3.845019 4.284859 5.091317 3.897176 4.447344 16 C 4.007597 2.848396 3.507646 3.206043 4.061240 17 H 4.925175 2.791104 3.526501 3.328603 4.336194 18 H 4.523596 3.897180 4.447411 4.285011 5.091178 19 O 4.656119 2.264869 3.241668 1.392887 2.081983 20 O 5.233878 1.392924 2.081958 2.264848 3.241733 21 C 5.547494 2.263116 3.208965 2.263093 3.209028 22 H 5.836647 2.942373 3.937471 2.942373 3.937487 23 H 6.499548 3.065436 3.850415 3.065384 3.850502 11 12 13 14 15 11 H 0.000000 12 H 4.889393 0.000000 13 C 2.214509 3.538746 0.000000 14 H 2.487407 4.214173 1.095550 0.000000 15 H 2.574096 4.218372 1.098888 1.748722 0.000000 16 C 3.538744 2.214559 1.558180 2.211025 2.183153 17 H 4.214551 2.487417 2.211001 2.367089 2.909104 18 H 4.217943 2.574253 2.183150 2.909512 2.283817 19 O 3.185700 4.622992 3.083160 2.507114 4.072245 20 O 4.623198 3.185374 3.616993 3.423288 4.671863 21 C 4.285200 4.284972 3.438032 2.832322 4.434366 22 H 4.367473 4.367388 3.093218 2.350127 3.936664 23 H 5.194526 5.194266 4.506439 3.808816 5.474396 16 17 18 19 20 16 C 0.000000 17 H 1.095547 0.000000 18 H 1.098886 1.748748 0.000000 19 O 3.617279 3.424176 4.672221 0.000000 20 O 3.083301 2.507839 4.072606 2.295860 0.000000 21 C 3.438285 2.833165 4.434887 1.424452 1.424426 22 H 3.093497 2.350864 3.937346 2.073838 2.073818 23 H 4.506691 3.809623 5.474968 2.072096 2.072098 21 22 23 21 C 0.000000 22 H 1.098663 0.000000 23 H 1.098001 1.800067 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 -2.109581 -0.703903 -0.726720 2 6 0 -1.193917 -1.364516 0.078209 3 6 0 -1.194166 1.364543 0.078265 4 6 0 -2.109670 0.703848 -0.726668 5 1 0 -2.649147 -1.244420 -1.502029 6 1 0 -2.649329 1.244342 -1.501931 7 6 0 0.758465 -0.694650 -0.970897 8 1 0 0.506320 -1.344685 -1.792116 9 6 0 0.758543 0.694546 -0.971044 10 1 0 0.506179 1.344512 -1.792240 11 1 0 -1.088791 2.444715 -0.012282 12 1 0 -1.088471 -2.444678 -0.012371 13 6 0 -0.792227 0.779114 1.416660 14 1 0 0.181311 1.183454 1.714928 15 1 0 -1.507164 1.142086 2.168106 16 6 0 -0.792463 -0.779066 1.416750 17 1 0 0.180787 -1.183635 1.715633 18 1 0 -1.507974 -1.141731 2.167795 19 8 0 1.815853 1.147938 -0.185764 20 8 0 1.815842 -1.147922 -0.185571 21 6 0 2.404178 0.000040 0.418609 22 1 0 2.200186 0.000130 1.498168 23 1 0 3.487560 0.000038 0.240031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100620 1.0127396 0.9486801 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986530339253 -1.330183658326 -1.373301683109 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.986530339253 -1.330183658326 -1.373301683109 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.986530339253 -1.330183658326 -1.373301683109 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986530339253 -1.330183658326 -1.373301683109 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256176165615 -2.578561330472 0.147793683309 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.256176165615 -2.578561330472 0.147793683309 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.256176165615 -2.578561330472 0.147793683309 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256176165615 -2.578561330472 0.147793683309 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256646640893 2.578612780021 0.147899507972 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.256646640893 2.578612780021 0.147899507972 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.256646640893 2.578612780021 0.147899507972 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256646640893 2.578612780021 0.147899507972 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.986698490561 1.330080194972 -1.373203417350 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.986698490561 1.330080194972 -1.373203417350 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.986698490561 1.330080194972 -1.373203417350 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.986698490561 1.330080194972 -1.373203417350 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.006162323047 -2.351612745341 -2.838423361470 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.006162323047 -2.351612745341 -2.838423361470 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.006506192532 2.351465844596 -2.838238168309 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.006506192532 2.351465844596 -2.838238168309 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.433291137490 -1.312698092335 -1.834729341059 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.433291137490 -1.312698092335 -1.834729341059 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.433291137490 -1.312698092335 -1.834729341059 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.433291137490 -1.312698092335 -1.834729341059 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.956806125868 -2.541086212979 -3.386608346181 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.956806125868 -2.541086212979 -3.386608346181 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.433438569994 1.312501892563 -1.835007130800 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.433438569994 1.312501892563 -1.835007130800 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.433438569994 1.312501892563 -1.835007130800 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.433438569994 1.312501892563 -1.835007130800 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.956539740040 2.540759634402 -3.386842672221 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.956539740040 2.540759634402 -3.386842672221 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.057516723308 4.619842033863 -0.023209524182 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.057516723308 4.619842033863 -0.023209524182 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.056912130139 -4.619771692192 -0.023377709808 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.056912130139 -4.619771692192 -0.023377709808 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.497092023039 1.472312289973 2.677099515596 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.497092023039 1.472312289973 2.677099515596 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.497092023039 1.472312289973 2.677099515596 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.497092023039 1.472312289973 2.677099515596 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.342628186775 2.236404130812 3.240744349799 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.342628186775 2.236404130812 3.240744349799 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.848127146457 2.158229981308 4.097126659248 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.848127146457 2.158229981308 4.097126659248 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.497538036392 -1.472221175761 2.677269590947 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.497538036392 -1.472221175761 2.677269590947 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.497538036392 -1.472221175761 2.677269590947 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.497538036392 -1.472221175761 2.677269590947 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.341637912577 -2.236745811342 3.242076606723 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.341637912577 -2.236745811342 3.242076606723 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.849657880300 -2.157558686301 4.096538954421 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.849657880300 -2.157558686301 4.096538954421 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431464918609 2.169288577629 -0.351042993168 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.431464918609 2.169288577629 -0.351042993168 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.431464918609 2.169288577629 -0.351042993168 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431464918609 2.169288577629 -0.351042993168 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431444075653 -2.169258061817 -0.350678276024 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.431444075653 -2.169258061817 -0.350678276024 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.431444075653 -2.169258061817 -0.350678276024 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431444075653 -2.169258061817 -0.350678276024 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.543238017755 0.000075714800 0.791056458943 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.543238017755 0.000075714800 0.791056458943 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.543238017755 0.000075714800 0.791056458943 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.543238017755 0.000075714800 0.791056458943 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.157749004458 0.000245795125 2.831127313235 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.157749004458 0.000245795125 2.831127313235 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.590533295053 0.000071908937 0.453592945584 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.590533295053 0.000071908937 0.453592945584 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 650.5328314241 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) = -500.488668990 A.U. after 1 cycles NFock= 1 Conv=0.46D-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 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-13 9.70D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17682 -10.29230 -10.23860 -10.23801 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51153 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37328 -0.35525 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 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 0.57934 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74095 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79878 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88060 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01440 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15185 1.18944 1.20406 1.25129 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42709 1.43215 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52644 1.58529 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87777 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04159 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16024 2.23011 2.25487 Alpha virt. eigenvalues -- 2.26202 2.27987 2.29195 2.30959 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 -- 2.76593 2.80388 2.86687 2.87993 2.94457 Alpha virt. eigenvalues -- 3.10578 3.13119 4.00624 4.10576 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26810 4.36207 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17682 -10.29230 -10.23860 -10.23801 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00008 0.00004 2 2S -0.00004 0.00011 -0.00007 -0.00010 0.00006 3 2PX 0.00000 0.00001 -0.00002 -0.00007 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00053 -0.00104 0.00019 0.00041 0.00110 7 3PX 0.00023 -0.00041 0.00024 -0.00002 0.00054 8 3PY 0.00026 -0.00006 0.00025 -0.00017 0.00035 9 3PZ 0.00018 -0.00022 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 11 4YY 0.00000 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00001 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00000 0.00001 -0.00002 0.00001 14 4XZ 0.00000 -0.00002 0.00002 0.00000 -0.00001 15 4YZ 0.00000 0.00001 0.00000 -0.00006 0.00006 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00005 -0.00014 0.00012 -0.00041 0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00054 0.00102 -0.00079 0.00148 -0.00369 22 3PX -0.00009 -0.00009 -0.00019 0.00090 -0.00076 23 3PY -0.00028 0.00040 -0.00067 0.00037 -0.00137 24 3PZ -0.00016 -0.00018 -0.00037 0.00000 0.00002 25 4XX 0.00000 0.00003 0.00004 -0.00005 0.00013 26 4YY 0.00000 -0.00002 0.00004 -0.00020 0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 28 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 29 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 30 4YZ -0.00001 0.00000 -0.00002 -0.00003 0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00022 32 2S -0.00015 0.00002 0.00012 -0.00041 -0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00112 -0.00027 -0.00079 0.00148 0.00369 37 3PX -0.00007 -0.00011 -0.00019 0.00090 0.00076 38 3PY -0.00046 0.00017 0.00067 -0.00037 -0.00137 39 3PZ -0.00013 -0.00019 -0.00037 0.00000 -0.00002 40 4XX 0.00003 0.00001 0.00004 -0.00005 -0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 42 4ZZ -0.00001 0.00001 0.00003 -0.00013 -0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ 0.00001 -0.00001 -0.00003 -0.00009 -0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 46 4 C 1S 0.00002 0.00000 -0.00002 -0.00008 -0.00004 47 2S 0.00011 -0.00001 -0.00007 -0.00010 -0.00006 48 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 49 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 50 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 51 3S -0.00114 0.00026 0.00019 0.00041 -0.00110 52 3PX -0.00045 0.00012 0.00024 -0.00002 -0.00054 53 3PY 0.00013 -0.00024 -0.00025 0.00017 0.00035 54 3PZ -0.00026 0.00012 0.00019 -0.00007 -0.00056 55 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 56 4YY 0.00002 0.00000 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00004 0.00000 -0.00003 -0.00007 -0.00004 58 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 59 4XZ -0.00002 0.00000 0.00002 0.00000 0.00001 60 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 62 2S 0.00009 -0.00005 0.00012 -0.00020 0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 64 2S -0.00007 0.00007 0.00012 -0.00020 -0.00028 65 7 C 1S -0.00001 0.00001 -0.00012 0.70220 -0.70220 66 2S 0.00002 0.00031 -0.00038 0.03461 -0.03560 67 2PX -0.00007 0.00025 0.00006 0.00041 -0.00036 68 2PY 0.00000 -0.00015 -0.00014 -0.00024 -0.00010 69 2PZ -0.00006 0.00020 0.00002 0.00060 -0.00067 70 3S 0.00055 -0.00219 0.00089 -0.00716 0.01899 71 3PX 0.00052 -0.00098 0.00066 0.00005 0.00024 72 3PY -0.00002 0.00064 0.00057 0.00047 0.00480 73 3PZ 0.00053 -0.00081 0.00080 -0.00080 0.00264 74 4XX -0.00005 0.00011 0.00007 -0.00639 0.00611 75 4YY -0.00012 0.00009 -0.00003 -0.00645 0.00589 76 4ZZ -0.00004 0.00005 -0.00003 -0.00635 0.00604 77 4XY -0.00001 -0.00008 0.00004 -0.00009 -0.00002 78 4XZ -0.00002 0.00007 0.00018 0.00019 -0.00019 79 4YZ -0.00002 -0.00007 0.00000 0.00007 -0.00001 80 8 H 1S 0.00004 0.00011 0.00006 -0.00026 0.00012 81 2S 0.00011 0.00005 0.00039 0.00139 -0.00070 82 9 C 1S 0.00001 -0.00001 -0.00012 0.70186 0.70254 83 2S 0.00030 0.00010 -0.00038 0.03459 0.03561 84 2PX 0.00026 -0.00001 0.00006 0.00041 0.00036 85 2PY 0.00015 0.00004 0.00014 0.00024 -0.00010 86 2PZ 0.00021 -0.00001 0.00002 0.00060 0.00067 87 3S -0.00226 0.00000 0.00089 -0.00715 -0.01899 88 3PX -0.00107 0.00026 0.00066 0.00005 -0.00024 89 3PY -0.00063 -0.00013 -0.00057 -0.00047 0.00480 90 3PZ -0.00091 0.00032 0.00080 -0.00080 -0.00265 91 4XX 0.00012 -0.00002 0.00007 -0.00639 -0.00611 92 4YY 0.00011 -0.00009 -0.00003 -0.00645 -0.00590 93 4ZZ 0.00006 -0.00003 -0.00003 -0.00635 -0.00605 94 4XY 0.00007 0.00003 -0.00004 0.00009 -0.00002 95 4XZ 0.00007 -0.00001 0.00018 0.00019 0.00019 96 4YZ 0.00006 0.00003 0.00000 -0.00007 -0.00001 97 10 H 1S 0.00010 0.00007 0.00006 -0.00026 -0.00012 98 2S 0.00002 0.00012 0.00039 0.00139 0.00070 99 11 H 1S -0.00001 0.00000 -0.00002 -0.00006 -0.00005 100 2S 0.00009 -0.00004 -0.00025 -0.00007 0.00001 101 12 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 102 2S -0.00006 0.00008 -0.00025 -0.00007 -0.00001 103 13 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 104 2S -0.00001 -0.00006 -0.00005 -0.00012 -0.00029 105 2PX 0.00002 -0.00002 -0.00006 -0.00013 -0.00015 106 2PY 0.00000 0.00001 0.00004 0.00004 -0.00001 107 2PZ -0.00003 0.00000 0.00000 0.00020 0.00028 108 3S -0.00008 0.00049 0.00051 -0.00023 0.00029 109 3PX 0.00010 0.00007 0.00001 0.00054 0.00141 110 3PY 0.00019 -0.00005 0.00001 -0.00019 -0.00084 111 3PZ 0.00041 -0.00021 -0.00041 -0.00027 -0.00056 112 4XX 0.00002 -0.00002 -0.00003 -0.00006 -0.00011 113 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 114 4ZZ -0.00002 -0.00002 0.00002 -0.00011 -0.00016 115 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 116 4XZ -0.00003 0.00001 0.00003 0.00001 0.00003 117 4YZ 0.00000 0.00001 -0.00001 -0.00004 0.00003 118 14 H 1S 0.00010 -0.00002 -0.00007 -0.00004 -0.00018 119 2S -0.00044 -0.00006 0.00011 -0.00027 -0.00023 120 15 H 1S -0.00003 0.00000 0.00001 0.00005 0.00013 121 2S -0.00012 0.00005 0.00012 0.00049 0.00082 122 16 C 1S -0.00001 0.00000 -0.00002 -0.00010 0.00014 123 2S -0.00005 -0.00002 -0.00005 -0.00012 0.00029 124 2PX -0.00002 0.00002 -0.00006 -0.00013 0.00015 125 2PY -0.00001 0.00000 -0.00004 -0.00004 -0.00001 126 2PZ 0.00001 -0.00003 0.00000 0.00020 -0.00027 127 3S 0.00049 0.00004 0.00051 -0.00023 -0.00029 128 3PX 0.00004 0.00012 0.00002 0.00054 -0.00141 129 3PY 0.00010 -0.00018 -0.00001 0.00019 -0.00084 130 3PZ -0.00030 0.00034 -0.00041 -0.00027 0.00056 131 4XX -0.00002 0.00001 -0.00003 -0.00006 0.00011 132 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 133 4ZZ -0.00001 -0.00002 0.00002 -0.00011 0.00016 134 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 135 4XZ 0.00001 -0.00003 0.00003 0.00001 -0.00003 136 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 137 17 H 1S -0.00005 0.00009 -0.00007 -0.00004 0.00018 138 2S 0.00004 -0.00044 0.00010 -0.00027 0.00023 139 18 H 1S 0.00001 -0.00003 0.00001 0.00005 -0.00013 140 2S 0.00007 -0.00010 0.00012 0.00049 -0.00082 141 19 O 1S 0.98519 0.12187 -0.00007 -0.00003 -0.00014 142 2S 0.02553 0.00322 0.00001 0.00009 -0.00035 143 2PX -0.00026 -0.00003 -0.00009 0.00008 0.00006 144 2PY -0.00088 -0.00009 0.00000 -0.00004 0.00003 145 2PZ -0.00010 0.00001 -0.00006 0.00006 0.00002 146 3S 0.01312 0.00143 0.00114 0.00000 0.00352 147 3PX -0.00037 0.00006 0.00053 -0.00028 -0.00045 148 3PY -0.00037 -0.00014 0.00039 0.00072 -0.00031 149 3PZ -0.00015 -0.00002 0.00039 -0.00014 0.00008 150 4XX -0.00816 -0.00099 -0.00010 -0.00015 -0.00038 151 4YY -0.00823 -0.00106 -0.00050 -0.00004 -0.00038 152 4ZZ -0.00817 -0.00099 -0.00002 -0.00008 -0.00034 153 4XY 0.00001 0.00000 0.00016 -0.00009 -0.00017 154 4XZ -0.00004 -0.00003 -0.00020 -0.00032 -0.00037 155 4YZ 0.00002 0.00000 0.00020 -0.00004 -0.00013 156 20 O 1S -0.12185 0.98520 -0.00007 -0.00003 0.00014 157 2S -0.00309 0.02555 0.00001 0.00009 0.00035 158 2PX 0.00003 -0.00026 -0.00009 0.00008 -0.00006 159 2PY -0.00013 0.00087 0.00000 0.00004 0.00003 160 2PZ 0.00003 -0.00009 -0.00006 0.00006 -0.00002 161 3S -0.00181 0.01307 0.00114 0.00000 -0.00352 162 3PX 0.00015 -0.00034 0.00053 -0.00028 0.00045 163 3PY 0.00005 0.00039 -0.00039 -0.00072 -0.00031 164 3PZ 0.00002 -0.00015 0.00039 -0.00014 -0.00008 165 4XX 0.00103 -0.00816 -0.00010 -0.00015 0.00038 166 4YY 0.00098 -0.00824 -0.00050 -0.00004 0.00038 167 4ZZ 0.00103 -0.00816 -0.00002 -0.00008 0.00034 168 4XY 0.00001 -0.00001 -0.00016 0.00009 -0.00017 169 4XZ -0.00002 -0.00004 -0.00020 -0.00032 0.00037 170 4YZ 0.00000 -0.00002 -0.00020 0.00004 -0.00013 171 21 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 172 2S 0.00022 0.00028 0.04864 -0.00058 0.00000 173 2PX -0.00010 -0.00013 -0.00077 -0.00008 0.00000 174 2PY 0.00033 -0.00026 0.00000 0.00000 -0.00008 175 2PZ -0.00013 -0.00016 -0.00067 -0.00010 0.00000 176 3S -0.00176 -0.00225 -0.01350 0.00274 0.00000 177 3PX 0.00026 0.00034 0.00060 -0.00136 0.00000 178 3PY -0.00090 0.00070 0.00000 0.00000 -0.00025 179 3PZ 0.00036 0.00046 -0.00001 -0.00099 0.00000 180 4XX 0.00005 0.00007 -0.00875 0.00007 0.00000 181 4YY 0.00024 0.00031 -0.00875 0.00003 0.00000 182 4ZZ 0.00006 0.00008 -0.00878 0.00002 0.00000 183 4XY -0.00010 0.00008 0.00000 0.00000 -0.00002 184 4XZ 0.00006 0.00007 0.00006 0.00025 0.00000 185 4YZ -0.00013 0.00010 0.00000 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2PY 0.68460 126 2PZ 0.69614 127 3S 0.58934 128 3PX 0.33283 129 3PY 0.27010 130 3PZ 0.28726 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00969 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32148 139 18 H 1S 0.52953 140 2S 0.32409 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96357 145 2PZ 1.01235 146 3S 1.00626 147 3PX 0.52122 148 3PY 0.55961 149 3PZ 0.56878 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93695 159 2PY 0.96355 160 2PZ 1.01239 161 3S 1.00626 162 3PX 0.52121 163 3PY 0.55960 164 3PZ 0.56882 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.72999 174 2PY 0.53059 175 2PZ 0.72495 176 3S 0.45533 177 3PX 0.24762 178 3PY 0.09849 179 3PZ 0.23703 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01936 186 22 H 1S 0.54161 187 2S 0.31783 188 23 H 1S 0.54013 189 2S 0.30934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906326 0.553380 -0.043946 0.509926 0.367131 -0.051755 2 C 0.553380 4.999310 -0.022711 -0.043944 -0.052126 0.006077 3 C -0.043946 -0.022711 4.999217 0.553466 0.006077 -0.052128 4 C 0.509926 -0.043944 0.553466 4.906139 -0.051747 0.367131 5 H 0.367131 -0.052126 0.006077 -0.051747 0.624215 -0.007408 6 H -0.051755 0.006077 -0.052128 0.367131 -0.007408 0.624226 7 C -0.016914 0.109674 -0.006324 -0.022829 0.000631 -0.000074 8 H -0.004216 -0.018637 0.001041 0.002105 0.000298 0.000020 9 C -0.022843 -0.006324 0.109633 -0.016878 -0.000074 0.000631 10 H 0.002107 0.001041 -0.018617 -0.004213 0.000020 0.000298 11 H 0.007379 0.000137 0.361914 -0.042415 -0.000145 -0.007995 12 H -0.042416 0.361913 0.000137 0.007379 -0.007994 -0.000145 13 C -0.031235 -0.033018 0.374482 -0.023519 -0.000155 0.005699 14 H 0.001074 0.001386 -0.033822 0.003491 0.000017 -0.000199 15 H 0.001686 0.002386 -0.039428 -0.005858 -0.000001 -0.000050 16 C -0.023519 0.374472 -0.033028 -0.031226 0.005697 -0.000156 17 H 0.003494 -0.033808 0.001391 0.001073 -0.000199 0.000017 18 H -0.005867 -0.039440 0.002382 0.001689 -0.000050 -0.000001 19 O 0.000474 -0.000389 -0.010794 0.000580 0.000001 -0.000014 20 O 0.000580 -0.010799 -0.000388 0.000474 -0.000014 0.000001 21 C -0.000126 0.000260 0.000261 -0.000126 0.000000 0.000000 22 H -0.000062 0.000714 0.000714 -0.000061 0.000000 0.000000 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016914 -0.004216 -0.022843 0.002107 0.007379 -0.042416 2 C 0.109674 -0.018637 -0.006324 0.001041 0.000137 0.361913 3 C -0.006324 0.001041 0.109633 -0.018617 0.361914 0.000137 4 C -0.022829 0.002105 -0.016878 -0.004213 -0.042415 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007994 6 H -0.000074 0.000020 0.000631 0.000298 -0.007995 -0.000145 7 C 4.923724 0.381032 0.490231 -0.042182 0.001099 -0.008907 8 H 0.381032 0.540717 -0.042178 -0.000192 -0.000034 -0.000381 9 C 0.490231 -0.042178 4.923702 0.381028 -0.008898 0.001100 10 H -0.042182 -0.000192 0.381028 0.540690 -0.000379 -0.000034 11 H 0.001099 -0.000034 -0.008898 -0.000379 0.613633 -0.000004 12 H -0.008907 -0.000381 0.001100 -0.000034 -0.000004 0.613628 13 C -0.014417 0.000286 -0.004107 0.000460 -0.051202 0.005214 14 H 0.000553 -0.000050 -0.010519 0.000523 -0.000664 -0.000156 15 H 0.000342 0.000003 0.002064 -0.000059 -0.000658 -0.000112 16 C -0.004130 0.000462 -0.014423 0.000286 0.005215 -0.051195 17 H -0.010495 0.000522 0.000554 -0.000050 -0.000156 -0.000668 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000655 19 O -0.039174 0.002500 0.230651 -0.036732 0.000523 -0.000011 20 O 0.230637 -0.036735 -0.039175 0.002501 -0.000011 0.000524 21 C -0.058179 0.005649 -0.058171 0.005649 -0.000038 -0.000038 22 H 0.004887 -0.000394 0.004888 -0.000394 0.000009 0.000009 23 H 0.003982 0.000081 0.003982 0.000081 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031235 0.001074 0.001686 -0.023519 0.003494 -0.005867 2 C -0.033018 0.001386 0.002386 0.374472 -0.033808 -0.039440 3 C 0.374482 -0.033822 -0.039428 -0.033028 0.001391 0.002382 4 C -0.023519 0.003491 -0.005858 -0.031226 0.001073 0.001689 5 H -0.000155 0.000017 -0.000001 0.005697 -0.000199 -0.000050 6 H 0.005699 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014417 0.000553 0.000342 -0.004130 -0.010495 0.002064 8 H 0.000286 -0.000050 0.000003 0.000462 0.000522 -0.000059 9 C -0.004107 -0.010519 0.002064 -0.014423 0.000554 0.000341 10 H 0.000460 0.000523 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051202 -0.000664 -0.000658 0.005215 -0.000156 -0.000112 12 H 0.005214 -0.000156 -0.000112 -0.051195 -0.000668 -0.000655 13 C 5.060611 0.352736 0.375819 0.333675 -0.027674 -0.034060 14 H 0.352736 0.605954 -0.042572 -0.027673 -0.012411 0.004406 15 H 0.375819 -0.042572 0.602096 -0.034062 0.004403 -0.012447 16 C 0.333675 -0.027673 -0.034062 5.060558 0.352757 0.375822 17 H -0.027674 -0.012411 0.004403 0.352757 0.605924 -0.042565 18 H -0.034060 0.004406 -0.012447 0.375822 -0.042565 0.602090 19 O -0.004506 0.013092 0.000029 0.000321 0.000123 -0.000028 20 O 0.000320 0.000124 -0.000028 -0.004490 0.013068 0.000029 21 C -0.000448 -0.000293 -0.000014 -0.000446 -0.000291 -0.000014 22 H 0.000524 -0.001806 0.000088 0.000521 -0.001800 0.000088 23 H 0.000065 0.000259 -0.000002 0.000065 0.000259 -0.000002 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 2 C -0.000389 -0.010799 0.000260 0.000714 -0.000074 3 C -0.010794 -0.000388 0.000261 0.000714 -0.000074 4 C 0.000580 0.000474 -0.000126 -0.000061 0.000006 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039174 0.230637 -0.058179 0.004887 0.003982 8 H 0.002500 -0.036735 0.005649 -0.000394 0.000081 9 C 0.230651 -0.039175 -0.058171 0.004888 0.003982 10 H -0.036732 0.002501 0.005649 -0.000394 0.000081 11 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 12 H -0.000011 0.000524 -0.000038 0.000009 0.000000 13 C -0.004506 0.000320 -0.000448 0.000524 0.000065 14 H 0.013092 0.000124 -0.000293 -0.001806 0.000259 15 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 16 C 0.000321 -0.004490 -0.000446 0.000521 0.000065 17 H 0.000123 0.013068 -0.000291 -0.001800 0.000259 18 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 19 O 8.190559 -0.042484 0.255641 -0.050936 -0.035475 20 O -0.042484 8.190591 0.255665 -0.050937 -0.035477 21 C 0.255641 0.255665 4.669058 0.360627 0.366218 22 H -0.050936 -0.050937 0.360627 0.665510 -0.072754 23 H -0.035475 -0.035477 0.366218 -0.072754 0.618326 Mulliken charges: 1 1 C -0.110665 2 C -0.149481 3 C -0.149455 4 C -0.110641 5 H 0.115825 6 H 0.115826 7 C 0.074767 8 H 0.168159 9 C 0.074786 10 H 0.168164 11 H 0.122802 12 H 0.122810 13 C -0.285550 14 H 0.146549 15 H 0.146374 16 C -0.285502 17 H 0.146531 18 H 0.146384 19 O -0.473954 20 O -0.473975 21 C 0.199155 22 H 0.140563 23 H 0.150527 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005160 2 C -0.026670 3 C -0.026653 4 C 0.005185 7 C 0.242926 9 C 0.242950 13 C 0.007373 16 C 0.007414 19 O -0.473954 20 O -0.473975 21 C 0.490245 APT charges: 1 1 C -0.099306 2 C 0.123584 3 C 0.123444 4 C -0.099079 5 H 0.001915 6 H 0.001909 7 C 0.345678 8 H 0.008149 9 C 0.345779 10 H 0.008172 11 H -0.027091 12 H -0.027086 13 C 0.068928 14 H -0.021286 15 H -0.041892 16 C 0.068953 17 H -0.021298 18 H -0.041892 19 O -0.678549 20 O -0.678423 21 C 0.788452 22 H -0.070691 23 H -0.078372 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097390 2 C 0.096498 3 C 0.096353 4 C -0.097170 7 C 0.353828 9 C 0.353952 13 C 0.005751 16 C 0.005763 19 O -0.678549 20 O -0.678423 21 C 0.639388 Electronic spatial extent (au): = 1462.8803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2913 Y= 0.0001 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0616 YY= -66.2575 ZZ= -61.0976 XY= 0.0001 XZ= 2.5917 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5893 YY= -1.7853 ZZ= 3.3746 XY= 0.0001 XZ= 2.5917 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3349 YYY= -0.0002 ZZZ= -4.5893 XYY= -4.5856 XXY= 0.0017 XXZ= 2.3230 XZZ= 4.2927 YZZ= 0.0003 YYZ= -4.6297 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3569 YYYY= -454.0208 ZZZZ= -400.8088 XXXY= 0.0008 XXXZ= 25.2401 YYYX= -0.0023 YYYZ= 0.0015 ZZZX= -1.4201 ZZZY= -0.0008 XXYY= -270.3084 XXZZ= -230.4593 YYZZ= -137.0173 XXYZ= -0.0003 YYXZ= 2.4751 ZZXY= -0.0010 N-N= 6.505328314241D+02 E-N=-2.466034266893D+03 KE= 4.958567268976D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176839 29.026241 2 O -19.176823 29.026262 3 O -10.292296 15.888379 4 O -10.238596 15.880969 5 O -10.238014 15.892084 6 O -10.186437 15.889731 7 O -10.186413 15.884783 8 O -10.180369 15.882765 9 O -10.180193 15.889177 10 O -10.169363 15.876087 11 O -10.168861 15.885789 12 O -1.107164 2.296505 13 O -1.013190 2.785725 14 O -0.829084 1.400530 15 O -0.765910 1.721695 16 O -0.733695 1.473750 17 O -0.728676 1.513930 18 O -0.643760 1.895241 19 O -0.614526 1.756519 20 O -0.603987 1.457210 21 O -0.584676 1.408520 22 O -0.532372 1.336076 23 O -0.511534 1.178814 24 O -0.494177 0.996031 25 O -0.470195 1.352485 26 O -0.446710 1.573926 27 O -0.443551 1.142373 28 O -0.441051 1.574396 29 O -0.405579 1.357442 30 O -0.397903 1.212973 31 O -0.389635 1.719274 32 O -0.384147 1.292194 33 O -0.373283 1.574824 34 O -0.355255 2.366977 35 O -0.348816 1.413618 36 O -0.328580 1.796850 37 O -0.319422 1.470131 38 O -0.317079 1.391309 39 O -0.286259 1.368492 40 O -0.198005 1.279526 41 O -0.185598 1.798760 42 V -0.006987 1.479522 43 V 0.010189 1.673701 44 V 0.083783 0.940019 45 V 0.112322 0.984460 46 V 0.119130 1.770331 47 V 0.122475 1.842687 48 V 0.123160 1.000105 49 V 0.135169 1.073481 50 V 0.144244 1.535453 51 V 0.145257 1.041214 52 V 0.163940 1.653271 53 V 0.171441 1.388429 54 V 0.177646 1.367770 55 V 0.192702 1.270988 56 V 0.197766 2.353309 57 V 0.203002 1.219660 58 V 0.228866 1.314574 59 V 0.236119 1.143552 60 V 0.242716 1.412483 61 V 0.249117 1.439819 62 V 0.304389 1.683473 63 V 0.313626 1.479599 64 V 0.326624 1.752318 65 V 0.370137 2.525590 66 V 0.432160 1.929589 67 V 0.473978 1.814262 68 V 0.477971 1.842626 69 V 0.491399 1.615987 70 V 0.508298 2.036325 71 V 0.523166 2.095554 72 V 0.546532 2.522636 73 V 0.547870 1.755790 74 V 0.548668 2.108174 75 V 0.568904 2.371479 76 V 0.579345 2.171850 77 V 0.607436 2.323774 78 V 0.613352 1.950988 79 V 0.618231 1.942454 80 V 0.636307 2.358970 81 V 0.663091 2.521672 82 V 0.678634 2.532028 83 V 0.712831 2.399505 84 V 0.722926 2.418505 85 V 0.740948 2.512573 86 V 0.751903 2.579608 87 V 0.775359 2.174367 88 V 0.795755 2.393694 89 V 0.798775 2.614842 90 V 0.810696 2.533218 91 V 0.828476 2.500813 92 V 0.842085 2.285702 93 V 0.854433 2.766073 94 V 0.864506 2.706424 95 V 0.880603 2.597113 96 V 0.884453 2.489208 97 V 0.885198 2.710874 98 V 0.887090 2.868293 99 V 0.898056 2.577263 100 V 0.913838 2.700600 101 V 0.937171 2.656086 102 V 0.940298 2.589385 103 V 0.951231 2.714875 104 V 1.007937 2.256256 105 V 1.014396 2.336101 106 V 1.022963 2.836245 107 V 1.027235 2.465139 108 V 1.092085 3.076128 109 V 1.099197 2.654336 110 V 1.114150 2.823356 111 V 1.149200 2.615992 112 V 1.151855 2.999959 113 V 1.189442 2.470888 114 V 1.204057 2.548131 115 V 1.251291 2.394783 116 V 1.264402 2.522646 117 V 1.367267 2.620183 118 V 1.370438 2.851704 119 V 1.398327 2.557552 120 V 1.427086 2.655521 121 V 1.432152 2.569725 122 V 1.438579 2.643582 123 V 1.475727 2.604513 124 V 1.492047 2.727388 125 V 1.526436 2.731812 126 V 1.585291 2.729123 127 V 1.639990 2.848165 128 V 1.661087 2.867811 129 V 1.720437 2.847580 130 V 1.723419 2.956190 131 V 1.758446 2.890032 132 V 1.770892 3.084046 133 V 1.794195 3.089678 134 V 1.860008 3.080339 135 V 1.877771 3.223078 136 V 1.885338 3.369072 137 V 1.908419 3.243885 138 V 1.935610 3.247703 139 V 1.958242 3.419572 140 V 1.976511 3.549610 141 V 1.978371 3.699822 142 V 1.981021 3.551087 143 V 2.000541 3.502572 144 V 2.019374 3.666183 145 V 2.041590 3.521434 146 V 2.088891 3.490902 147 V 2.120235 3.689737 148 V 2.140820 3.517814 149 V 2.160235 3.640707 150 V 2.230108 3.505946 151 V 2.254868 3.549606 152 V 2.262021 3.557648 153 V 2.279870 3.600180 154 V 2.291950 3.680125 155 V 2.309588 3.817564 156 V 2.318541 3.601887 157 V 2.371178 3.779146 158 V 2.401508 3.844973 159 V 2.434371 3.875147 160 V 2.448087 3.771370 161 V 2.451439 3.854200 162 V 2.484080 3.927500 163 V 2.522275 3.909344 164 V 2.545387 4.007259 165 V 2.598903 4.362554 166 V 2.627402 4.427857 167 V 2.645179 4.262181 168 V 2.675689 4.223207 169 V 2.692963 4.304494 170 V 2.694415 4.369064 171 V 2.736160 4.291638 172 V 2.765925 4.303060 173 V 2.803885 4.577614 174 V 2.866865 4.485925 175 V 2.879935 4.651877 176 V 2.944566 4.768118 177 V 3.105785 4.916565 178 V 3.131189 4.838732 179 V 4.006241 10.862520 180 V 4.105758 10.794547 181 V 4.127670 10.147712 182 V 4.252016 10.394681 183 V 4.268096 10.250149 184 V 4.362065 10.479353 185 V 4.370180 10.258844 186 V 4.448570 10.340540 187 V 4.489349 10.367756 188 V 4.649648 10.705328 189 V 4.874512 11.552569 Total kinetic energy from orbitals= 4.958567268976D+02 Exact polarizability: 121.186 0.001 96.577 6.401 0.002 86.091 Approx polarizability: 204.006 0.010 180.116 8.213 0.003 127.240 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 --- -528.8026 -6.6318 -0.0013 -0.0005 0.0002 1.4341 Low frequencies --- 12.4645 98.5181 123.2031 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6130817 5.1132348 9.0166723 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 -- -528.8026 98.5134 123.1996 Red. masses -- 6.9484 4.2689 2.4718 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4124 0.0098 10.0982 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 2 6 0.33 0.08 -0.14 0.19 0.06 0.02 0.01 0.00 0.03 3 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 4 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 5 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 6 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 7 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 8 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 9 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 11 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 12 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.01 0.00 0.03 13 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 14 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 15 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.01 16 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 17 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 18 1 -0.11 -0.02 -0.11 0.07 0.10 -0.02 -0.05 0.01 0.02 19 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 20 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 21 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 22 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 23 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.1419 173.0453 200.0778 Red. masses -- 4.5137 4.0381 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4453 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 2 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 3 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 4 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 5 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 6 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 7 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 -0.01 8 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 9 6 0.06 -0.07 -0.09 0.02 -0.01 -0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 11 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 12 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 13 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 14 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 15 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 16 6 -0.03 -0.01 -0.05 0.22 0.00 -0.11 -0.16 0.01 0.05 17 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 18 1 -0.20 -0.04 -0.23 0.30 0.00 -0.02 -0.42 0.21 -0.10 19 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 20 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 21 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 22 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 23 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 244.2539 278.3646 369.6556 Red. masses -- 6.9584 4.5426 3.0233 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3914 0.2557 0.6297 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 5 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 6 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 8 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 9 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 10 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 11 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 12 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 13 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 14 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 15 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 16 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 17 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 18 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 19 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 20 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 10 11 12 A A A Frequencies -- 507.8256 539.4724 592.9124 Red. masses -- 4.7173 4.0280 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5675 0.8386 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 -0.20 0.21 0.14 0.00 -0.04 0.06 0.16 2 6 -0.11 -0.05 0.02 0.02 0.03 0.14 0.11 0.03 0.01 3 6 0.11 -0.05 -0.02 -0.02 0.03 -0.14 -0.10 0.04 -0.01 4 6 -0.14 -0.04 0.20 -0.21 0.14 0.00 0.04 0.07 -0.16 5 1 0.31 0.03 -0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 6 1 -0.31 0.03 0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 7 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 8 1 0.13 -0.03 -0.12 -0.10 -0.05 0.11 0.23 0.04 -0.23 9 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 10 1 -0.13 -0.03 0.12 0.10 -0.05 -0.11 -0.24 0.04 0.23 11 1 -0.03 -0.03 -0.06 0.01 0.05 0.10 0.05 0.02 0.02 12 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 13 6 0.02 0.11 0.05 -0.03 -0.15 -0.16 -0.01 -0.06 -0.04 14 1 -0.02 0.10 0.17 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 15 1 -0.10 0.10 -0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 16 6 -0.02 0.11 -0.05 0.03 -0.15 0.16 0.01 -0.06 0.04 17 1 0.02 0.10 -0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 18 1 0.10 0.10 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 19 8 0.06 -0.03 -0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 20 8 -0.06 -0.03 0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 23 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6428 707.4002 745.7531 Red. masses -- 5.4318 1.2350 5.6444 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8942 31.6076 1.8728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 0.03 0.01 -0.04 2 6 -0.02 0.31 0.02 0.01 0.05 -0.01 0.01 0.01 -0.01 3 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 0.01 -0.01 -0.01 4 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 0.03 -0.01 -0.04 5 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 -0.27 -0.07 0.22 6 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 -0.27 0.07 0.22 7 6 0.05 -0.02 -0.07 0.01 0.02 0.03 0.09 -0.02 0.09 8 1 0.20 0.00 -0.15 -0.26 -0.06 0.19 -0.14 0.22 -0.04 9 6 0.05 0.02 -0.07 0.01 -0.02 0.03 0.09 0.02 0.09 10 1 0.20 0.00 -0.14 -0.26 0.06 0.19 -0.14 -0.22 -0.04 11 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 -0.20 0.02 0.13 12 1 -0.04 0.30 0.09 0.39 0.11 -0.24 -0.20 -0.02 0.13 13 6 0.05 -0.05 0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 14 1 0.09 0.04 -0.04 0.00 0.02 -0.02 -0.03 0.04 0.07 15 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 16 6 0.05 0.05 0.20 0.00 0.00 -0.02 0.02 0.01 0.00 17 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 -0.03 -0.04 0.07 18 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 19 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.13 0.00 -0.13 22 1 0.02 0.00 0.01 -0.03 0.00 -0.02 -0.26 0.00 -0.18 23 1 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.10 16 17 18 A A A Frequencies -- 782.9035 811.9963 834.9266 Red. masses -- 1.2027 1.8122 1.4814 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7238 0.0034 19.2690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.10 0.04 -0.02 0.06 0.01 0.00 2 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 3 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 4 6 -0.03 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 5 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 6 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 7 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 8 1 0.36 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 9 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 10 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 11 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 12 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 13 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 14 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.05 15 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 16 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 17 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.02 0.05 18 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.01 -0.15 19 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 20 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 21 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 22 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 23 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 19 20 21 A A A Frequencies -- 840.1723 855.6481 875.8215 Red. masses -- 2.2465 1.4309 3.2613 Frc consts -- 0.9343 0.6173 1.4739 IR Inten -- 0.0201 0.2017 20.3582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 2 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 3 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 4 6 -0.05 0.01 -0.05 0.01 0.01 -0.04 -0.04 0.02 0.03 5 1 -0.03 0.02 -0.09 -0.26 0.01 0.15 -0.13 0.01 0.10 6 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 7 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 8 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 9 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 10 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 11 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 12 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 13 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 14 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 15 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 16 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 17 1 -0.08 -0.41 0.35 0.13 0.17 -0.17 0.01 0.04 0.05 18 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 21 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.7989 948.6788 961.8752 Red. masses -- 2.2214 3.1668 1.2944 Frc consts -- 1.1194 1.6792 0.7056 IR Inten -- 0.6120 48.4213 1.5865 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 -0.02 -0.01 0.04 0.03 -0.03 -0.04 2 6 -0.02 0.12 0.09 0.00 0.03 0.02 -0.05 -0.01 0.06 3 6 0.02 0.12 -0.09 0.00 0.03 -0.02 -0.05 0.01 0.06 4 6 -0.04 -0.04 -0.04 0.02 -0.01 -0.04 0.03 0.03 -0.04 5 1 0.22 -0.24 0.07 0.22 -0.03 -0.11 -0.25 -0.10 0.20 6 1 -0.22 -0.24 -0.07 -0.22 -0.03 0.11 -0.24 0.10 0.19 7 6 -0.03 0.00 -0.01 0.04 -0.01 0.03 0.00 0.03 0.03 8 1 0.01 0.10 -0.11 0.39 -0.20 0.06 0.12 0.20 -0.15 9 6 0.03 0.00 0.01 -0.04 -0.01 -0.03 0.00 -0.03 0.03 10 1 -0.01 0.10 0.11 -0.39 -0.20 -0.06 0.12 -0.20 -0.15 11 1 0.05 0.11 -0.25 0.05 0.02 -0.08 0.50 -0.07 -0.15 12 1 -0.05 0.11 0.26 -0.06 0.02 0.08 0.50 0.07 -0.15 13 6 0.05 -0.04 0.14 0.01 -0.01 0.04 0.00 -0.04 -0.02 14 1 0.09 -0.24 0.28 0.02 -0.06 0.06 -0.03 0.01 0.01 15 1 0.05 -0.20 0.21 0.00 -0.05 0.05 -0.02 -0.15 0.02 16 6 -0.05 -0.04 -0.14 -0.01 -0.01 -0.04 0.00 0.04 -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 -0.20 -0.21 0.00 -0.05 -0.05 -0.02 0.15 0.02 19 8 -0.01 -0.04 -0.01 -0.03 0.16 -0.03 -0.01 -0.02 -0.01 20 8 0.01 -0.04 0.01 0.03 0.16 0.03 -0.01 0.02 -0.01 21 6 0.00 0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 -0.01 22 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 -0.01 23 1 0.00 0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.5008 1007.0594 1012.0918 Red. masses -- 1.7862 5.4129 1.7600 Frc consts -- 0.9750 3.2344 1.0622 IR Inten -- 12.9643 19.6658 7.3889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 0.01 0.03 0.08 0.06 0.05 2 6 0.01 -0.10 -0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 3 6 -0.01 -0.10 0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 4 6 0.03 0.04 -0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 5 1 0.51 0.13 -0.33 0.09 0.01 -0.04 -0.15 -0.02 0.27 6 1 -0.52 0.13 0.33 0.09 -0.01 -0.04 0.15 -0.02 -0.27 7 6 -0.01 0.01 0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 8 1 -0.07 0.04 0.01 0.15 0.24 0.08 0.08 0.01 -0.05 9 6 0.01 0.01 -0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 10 1 0.07 0.04 -0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 11 1 0.14 -0.11 0.01 -0.23 0.00 0.02 -0.49 0.00 0.34 12 1 -0.13 -0.11 -0.01 -0.23 -0.01 0.02 0.49 0.00 -0.33 13 6 -0.02 0.04 0.06 -0.01 0.02 0.01 0.02 0.03 0.08 14 1 0.02 0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 0.05 15 1 0.06 0.07 0.12 0.04 0.12 0.00 0.01 0.05 0.06 16 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 17 1 -0.02 0.06 0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 18 1 -0.06 0.08 -0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 19 8 0.00 -0.02 0.00 -0.05 -0.16 -0.02 -0.01 0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 0.17 -0.02 0.01 0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 22 1 0.00 0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 23 1 0.00 0.06 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 28 29 30 A A A Frequencies -- 1022.2365 1053.6308 1071.1590 Red. masses -- 2.7683 1.9942 2.0402 Frc consts -- 1.7044 1.3043 1.3792 IR Inten -- 5.1881 5.9478 97.0222 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 2 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 3 6 -0.05 -0.14 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 4 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 5 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 6 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 7 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 8 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 9 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 10 1 0.01 -0.13 -0.08 -0.06 0.00 -0.03 0.29 0.50 0.16 11 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 12 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 13 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 14 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 15 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 16 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 17 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 18 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 19 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 20 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 21 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 22 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 23 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.2929 1111.4559 1158.1866 Red. masses -- 3.1546 1.7231 1.4830 Frc consts -- 2.2298 1.2542 1.1721 IR Inten -- 0.6406 0.6256 6.9879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 3 6 0.02 0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 -0.13 0.47 -0.10 0.01 -0.02 0.01 6 1 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 0.01 0.02 0.01 7 6 0.13 0.00 0.21 0.01 0.01 0.00 -0.02 0.01 -0.01 8 1 0.58 0.12 -0.04 -0.03 0.03 0.00 -0.02 0.01 -0.01 9 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 -0.02 -0.01 -0.01 10 1 -0.58 0.12 0.04 -0.03 -0.03 0.00 -0.02 -0.01 -0.01 11 1 -0.04 0.03 0.01 -0.10 -0.03 -0.31 -0.02 0.00 -0.02 12 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 -0.02 0.00 -0.02 13 6 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 14 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 0.01 -0.03 0.02 15 1 0.05 0.01 0.08 0.03 -0.24 0.11 -0.01 0.03 -0.02 16 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 17 1 -0.01 -0.05 0.09 0.01 0.16 0.12 0.01 0.03 0.02 18 1 -0.05 0.01 -0.08 0.03 0.24 0.11 -0.01 -0.03 -0.02 19 8 0.10 -0.04 0.10 -0.01 0.00 0.00 -0.02 -0.01 0.05 20 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 -0.02 0.01 0.05 21 6 0.00 0.12 0.00 0.01 0.00 0.01 0.12 0.00 -0.14 22 1 0.00 -0.19 0.00 0.01 0.00 0.01 -0.61 0.00 -0.29 23 1 0.00 -0.16 0.00 0.01 0.00 0.01 0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1184.5431 1184.7842 1206.1942 Red. masses -- 1.1411 1.1722 1.8400 Frc consts -- 0.9434 0.9695 1.5772 IR Inten -- 46.7847 0.2545 208.1778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 0.01 0.00 2 6 0.03 0.00 0.01 -0.04 0.04 -0.05 -0.01 0.01 0.00 3 6 0.02 0.00 0.01 0.04 0.04 0.05 -0.01 -0.01 0.00 4 6 -0.01 -0.02 -0.01 -0.02 -0.04 -0.02 0.00 -0.01 0.00 5 1 -0.18 0.40 -0.16 0.15 -0.33 0.13 -0.10 0.23 -0.09 6 1 -0.16 -0.35 -0.14 -0.18 -0.39 -0.16 -0.10 -0.23 -0.09 7 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 8 1 0.00 -0.03 0.05 0.00 0.00 0.00 -0.31 0.31 -0.18 9 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 10 1 0.00 0.03 0.05 0.00 0.01 0.01 -0.31 -0.31 -0.18 11 1 0.16 0.01 0.33 0.31 0.05 0.48 0.10 0.00 0.18 12 1 0.20 -0.02 0.40 -0.28 0.05 -0.43 0.10 0.00 0.18 13 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 14 1 -0.06 0.28 -0.19 -0.02 0.08 -0.05 0.02 -0.01 0.02 15 1 0.02 -0.03 0.05 0.00 0.10 -0.04 -0.07 0.27 -0.20 16 6 -0.01 -0.02 0.00 0.00 0.01 0.01 0.02 0.00 0.01 17 1 -0.06 -0.29 -0.19 0.01 0.04 0.02 0.02 0.01 0.02 18 1 0.02 0.02 0.05 0.01 0.10 0.05 -0.07 -0.27 -0.20 19 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 0.08 20 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 0.08 21 6 0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 -0.05 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 -0.03 23 1 0.04 0.00 0.06 0.00 -0.02 0.00 -0.09 0.00 -0.09 37 38 39 A A A Frequencies -- 1208.1064 1236.3030 1298.8967 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0164 22.2829 3.1957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 5 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 7 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 8 1 0.02 -0.03 0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 9 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.01 10 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 11 1 0.01 0.00 0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 12 1 -0.01 0.00 -0.01 0.10 0.02 0.03 0.01 -0.01 0.04 13 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 14 1 0.00 -0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 15 1 0.00 0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 16 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 17 1 0.00 -0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 18 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 19 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 20 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 23 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2822 1318.7109 1371.3562 Red. masses -- 1.2655 1.9468 1.3132 Frc consts -- 1.2743 1.9946 1.4551 IR Inten -- 0.0002 6.0215 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.05 -0.02 0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.02 0.10 -0.02 0.01 -0.03 3 6 0.00 0.00 0.00 0.05 -0.02 0.10 0.02 0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.02 0.04 0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 0.11 -0.24 0.09 6 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 -0.11 -0.24 -0.09 7 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 8 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 10 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.17 0.01 -0.28 12 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.17 0.01 0.28 13 6 0.00 0.00 0.01 -0.01 0.12 -0.08 0.02 -0.08 0.06 14 1 0.01 -0.04 0.01 0.09 -0.42 0.34 -0.06 0.36 -0.27 15 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 -0.08 0.24 -0.18 16 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 -0.02 -0.08 -0.06 17 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 0.06 0.36 0.27 18 1 0.01 0.05 0.03 0.07 0.23 0.18 0.08 0.24 0.18 19 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 0.03 0.00 43 44 45 A A A Frequencies -- 1403.4399 1453.8541 1464.5422 Red. masses -- 1.5892 2.5659 1.3329 Frc consts -- 1.8442 3.1954 1.6844 IR Inten -- 2.7743 80.9979 4.2209 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.04 -0.06 0.03 0.00 0.00 0.00 2 6 0.04 0.04 0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 3 6 -0.04 0.04 -0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 -0.01 -0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 5 1 -0.20 0.39 -0.16 -0.05 0.07 0.00 0.00 0.01 -0.01 6 1 0.20 0.39 0.16 -0.05 -0.07 0.00 0.00 0.01 0.01 7 6 0.00 0.00 0.00 -0.07 0.21 -0.01 -0.04 0.03 -0.03 8 1 0.01 0.00 -0.01 0.39 -0.15 0.17 0.10 -0.14 0.05 9 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 0.04 0.03 0.03 10 1 -0.01 0.00 0.01 0.39 0.15 0.17 -0.10 -0.14 -0.05 11 1 0.21 0.05 0.30 0.04 -0.03 0.27 0.01 0.00 0.00 12 1 -0.21 0.05 -0.30 0.04 0.03 0.27 -0.01 0.00 0.00 13 6 0.03 -0.05 0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 14 1 -0.01 0.24 -0.16 0.07 -0.20 0.11 -0.02 0.05 0.00 15 1 -0.07 0.16 -0.11 0.02 -0.24 0.17 0.02 0.02 0.01 16 6 -0.03 -0.05 -0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 17 1 0.01 0.24 0.16 0.07 0.20 0.11 0.02 0.05 0.00 18 1 0.07 0.16 0.11 0.02 0.24 0.17 -0.02 0.02 -0.01 19 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 -0.03 20 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 0.03 21 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.12 0.00 22 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 -0.70 0.00 23 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 -0.64 0.00 46 47 48 A A A Frequencies -- 1482.8181 1521.1426 1540.2865 Red. masses -- 1.9117 1.1015 1.2951 Frc consts -- 2.4766 1.5017 1.8103 IR Inten -- 17.0609 1.3327 6.2123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 0.02 -0.06 0.02 2 6 0.09 0.00 0.12 -0.01 0.01 -0.01 -0.02 0.02 -0.02 3 6 0.09 0.00 0.12 0.01 0.01 0.01 -0.02 -0.02 -0.02 4 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 0.02 0.06 0.02 5 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 -0.03 0.05 -0.02 6 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 -0.03 -0.05 -0.02 7 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 8 1 0.11 -0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 -0.05 9 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 10 1 0.11 0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 -0.05 11 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 -0.02 0.03 12 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 0.02 0.03 13 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 0.01 0.04 0.05 14 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 0.23 -0.26 -0.34 15 1 -0.06 0.05 -0.10 0.36 0.25 0.21 -0.35 -0.26 -0.18 16 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 0.01 -0.04 0.05 17 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 0.23 0.26 -0.34 18 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 -0.35 0.26 -0.18 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 0.02 23 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 0.08 49 50 51 A A A Frequencies -- 1559.6015 1583.0473 1601.7094 Red. masses -- 2.9939 1.0960 3.6474 Frc consts -- 4.2906 1.6183 5.5132 IR Inten -- 8.0918 7.1290 1.9661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.15 -0.12 0.16 2 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 3 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 4 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 5 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.44 -0.04 6 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 7 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 9 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 11 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 12 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 13 6 0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 14 1 0.14 -0.07 -0.37 0.03 -0.04 -0.03 0.04 -0.01 -0.23 15 1 -0.28 -0.08 -0.22 -0.04 -0.03 -0.03 -0.11 -0.06 -0.09 16 6 0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 17 1 0.14 0.07 -0.37 0.03 0.04 -0.03 -0.04 -0.01 0.23 18 1 -0.28 0.08 -0.22 -0.04 0.03 -0.03 0.11 -0.07 0.09 19 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 23 1 0.00 0.00 0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4176 3020.9384 3036.3400 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5773 106.7537 72.4682 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 14 1 0.12 0.04 0.02 0.04 0.01 0.01 -0.19 -0.07 -0.04 15 1 -0.46 0.22 0.47 -0.02 0.01 0.01 0.45 -0.21 -0.45 16 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 17 1 -0.12 0.04 -0.02 0.04 -0.01 0.01 -0.19 0.07 -0.04 18 1 0.46 0.22 -0.47 -0.02 -0.01 0.01 0.45 0.21 -0.45 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 0.00 -0.82 0.01 0.00 -0.05 23 1 0.00 0.00 0.00 -0.52 0.00 0.11 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.1967 3069.0972 3087.3687 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1578 6.0494 6.1417 IR Inten -- 86.4421 7.6562 35.9192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 14 1 -0.06 -0.02 -0.02 0.62 0.25 0.18 0.60 0.24 0.18 15 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 16 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 17 1 -0.06 0.02 -0.02 -0.62 0.24 -0.18 0.60 -0.24 0.18 18 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 0.09 23 1 -0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 58 59 60 A A A Frequencies -- 3153.4863 3159.2507 3171.8806 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9103 5.8004 49.5671 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 5 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 6 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 12 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 18 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8022 3290.8865 3307.6280 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7672 0.0860 1.5887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 8 1 0.00 0.00 0.00 0.18 0.43 0.53 0.17 0.43 0.52 9 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 10 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.44 0.53 11 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.860011782.038711902.37076 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00002 Z -0.01599 -0.00002 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): 1.91006 1.01274 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.1 (Joules/Mol) 121.69888 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.26 194.44 248.97 287.87 (Kelvin) 351.43 400.50 531.85 730.65 776.18 853.07 857.00 1017.79 1072.97 1126.42 1168.28 1201.27 1208.82 1231.09 1260.11 1330.58 1364.94 1383.92 1384.82 1448.93 1456.17 1470.77 1515.94 1541.16 1575.88 1599.14 1666.37 1704.29 1704.64 1735.44 1738.19 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.77 2107.15 2133.44 2188.58 2216.13 2243.92 2277.65 2304.50 4341.39 4346.45 4368.61 4404.37 4415.74 4442.03 4537.16 4545.45 4563.62 4583.65 4734.85 4758.93 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 3.050 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 0.429962D-73 -73.366570 -168.932770 Total V=0 0.690591D+16 15.839221 36.471154 Vib (Bot) 0.910363D-87 -87.040785 -200.418815 Vib (Bot) 1 0.208384D+01 0.318865 0.734213 Vib (Bot) 2 0.165751D+01 0.219455 0.505315 Vib (Bot) 3 0.150655D+01 0.177983 0.409821 Vib (Bot) 4 0.116342D+01 0.065736 0.151363 Vib (Bot) 5 0.996560D+00 -0.001497 -0.003446 Vib (Bot) 6 0.801207D+00 -0.096255 -0.221636 Vib (Bot) 7 0.691278D+00 -0.160347 -0.369213 Vib (Bot) 8 0.492626D+00 -0.307483 -0.708005 Vib (Bot) 9 0.321386D+00 -0.492973 -1.135111 Vib (Bot) 10 0.293832D+00 -0.531902 -1.224749 Vib (Bot) 11 0.253675D+00 -0.595722 -1.371700 Vib (Bot) 12 0.251810D+00 -0.598928 -1.379082 Vib (V=0) 0.146220D+03 2.165005 4.985109 Vib (V=0) 1 0.264299D+01 0.422095 0.971910 Vib (V=0) 2 0.223128D+01 0.348554 0.802575 Vib (V=0) 3 0.208735D+01 0.319596 0.735896 Vib (V=0) 4 0.176631D+01 0.247067 0.568893 Vib (V=0) 5 0.161496D+01 0.208161 0.479309 Vib (V=0) 6 0.144442D+01 0.159694 0.367709 Vib (V=0) 7 0.135315D+01 0.131346 0.302435 Vib (V=0) 8 0.120191D+01 0.079873 0.183913 Vib (V=0) 9 0.109438D+01 0.039169 0.090189 Vib (V=0) 10 0.107995D+01 0.033402 0.076911 Vib (V=0) 11 0.106067D+01 0.025580 0.058901 Vib (V=0) 12 0.105983D+01 0.025236 0.058107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640673D+06 5.806636 13.370274 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014842 0.000016223 0.000012423 2 6 0.000019205 -0.000014980 -0.000016310 3 6 -0.000015021 -0.000007875 0.000015551 4 6 0.000011700 0.000005593 -0.000010107 5 1 -0.000000471 0.000000086 0.000000376 6 1 0.000001147 0.000000140 0.000001063 7 6 -0.000008327 0.000023112 -0.000000661 8 1 0.000004176 -0.000001245 0.000001514 9 6 0.000003203 -0.000020101 0.000000902 10 1 0.000000826 -0.000000953 0.000000482 11 1 0.000001077 0.000000127 -0.000002853 12 1 -0.000000562 -0.000000165 0.000002281 13 6 -0.000001052 -0.000002949 0.000001634 14 1 0.000001835 0.000000603 0.000001221 15 1 0.000001192 -0.000000303 -0.000001432 16 6 -0.000001838 0.000000070 -0.000002257 17 1 -0.000001752 -0.000000072 -0.000001982 18 1 -0.000001506 0.000001142 0.000001178 19 8 -0.000001990 0.000003484 -0.000000701 20 8 0.000000765 -0.000000458 -0.000002052 21 6 0.000001638 -0.000000982 -0.000001251 22 1 0.000000351 -0.000001419 0.000000978 23 1 0.000000244 0.000000923 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023112 RMS 0.000007050 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020200 RMS 0.000002601 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 0.16308 Eigenvalues --- 0.18370 0.18745 0.23372 0.24268 0.26917 Eigenvalues --- 0.27588 0.29672 0.30156 0.30786 0.32286 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35566 0.36576 0.38193 0.38370 Eigenvalues --- 0.41331 0.41743 0.43947 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56548 0.56527 -0.16960 0.16958 0.14497 D67 D56 D54 R13 D3 1 -0.14493 -0.11839 0.11836 -0.11434 -0.11056 Angle between quadratic step and forces= 81.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016317 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62036 -0.00002 0.00000 -0.00007 -0.00007 2.62029 R2 2.66026 0.00000 0.00000 0.00001 0.00001 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37550 0.00000 0.00000 0.00040 0.00040 4.37590 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86317 0.00000 0.00000 -0.00001 -0.00001 2.86316 R7 2.62024 0.00002 0.00000 0.00005 0.00005 2.62029 R8 4.37626 0.00000 0.00000 -0.00037 -0.00037 4.37590 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00001 0.00001 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03576 0.00000 0.00000 -0.00001 -0.00001 2.03574 R13 2.62520 0.00001 0.00000 0.00005 0.00005 2.62525 R14 2.63225 0.00000 0.00000 -0.00004 -0.00004 2.63220 R15 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63217 0.00000 0.00000 0.00003 0.00003 2.63220 R17 2.07029 0.00000 0.00000 -0.00001 -0.00001 2.07029 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00000 0.00000 2.94454 R20 4.44110 0.00000 0.00000 0.00006 0.00006 4.44116 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R22 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44249 0.00000 0.00000 -0.00133 -0.00133 4.44116 R24 2.69182 0.00000 0.00000 -0.00003 -0.00003 2.69179 R25 2.69178 0.00000 0.00000 0.00002 0.00002 2.69179 R26 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 R27 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 A1 2.06739 0.00000 0.00000 0.00002 0.00002 2.06741 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72740 0.00000 0.00000 -0.00006 -0.00006 1.72734 A5 2.08079 0.00000 0.00000 0.00002 0.00002 2.08081 A6 2.09869 0.00000 0.00000 0.00008 0.00008 2.09878 A7 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A8 1.63592 0.00000 0.00000 -0.00014 -0.00014 1.63578 A9 2.01647 0.00000 0.00000 -0.00003 -0.00003 2.01644 A10 1.72728 0.00000 0.00000 0.00006 0.00006 1.72734 A11 2.08085 0.00000 0.00000 -0.00003 -0.00003 2.08081 A12 2.09885 0.00000 0.00000 -0.00007 -0.00007 2.09878 A13 1.73928 0.00000 0.00000 -0.00005 -0.00005 1.73924 A14 1.63562 0.00000 0.00000 0.00017 0.00017 1.63578 A15 2.01641 0.00000 0.00000 0.00003 0.00003 2.01644 A16 2.06744 0.00000 0.00000 -0.00003 -0.00003 2.06741 A17 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A18 2.09937 0.00000 0.00000 0.00001 0.00001 2.09938 A19 1.54426 0.00000 0.00000 -0.00013 -0.00013 1.54414 A20 1.86440 0.00000 0.00000 -0.00010 -0.00010 1.86429 A21 1.86553 0.00000 0.00000 0.00004 0.00004 1.86557 A22 2.21848 0.00000 0.00000 0.00006 0.00006 2.21853 A23 1.99447 0.00000 0.00000 0.00005 0.00005 1.99452 A24 1.90226 0.00000 0.00000 0.00002 0.00002 1.90228 A25 1.86421 0.00000 0.00000 0.00009 0.00009 1.86429 A26 1.54411 0.00000 0.00000 0.00003 0.00003 1.54414 A27 1.86548 0.00000 0.00000 0.00010 0.00010 1.86557 A28 2.21857 0.00000 0.00000 -0.00004 -0.00004 2.21853 A29 1.90232 0.00000 0.00000 -0.00005 -0.00005 1.90228 A30 1.99456 0.00000 0.00000 -0.00004 -0.00004 1.99452 A31 1.91095 0.00000 0.00000 0.00005 0.00005 1.91100 A32 1.87952 0.00000 0.00000 -0.00005 -0.00005 1.87947 A33 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A34 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A35 1.94894 0.00000 0.00000 -0.00001 -0.00001 1.94893 A36 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A37 2.15607 0.00000 0.00000 -0.00039 -0.00039 2.15568 A38 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A39 1.91104 0.00000 0.00000 -0.00004 -0.00004 1.91100 A40 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A41 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A42 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A43 1.84430 0.00000 0.00000 -0.00002 -0.00002 1.84427 A44 2.15547 0.00000 0.00000 0.00021 0.00021 2.15568 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A47 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A48 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A49 1.91614 0.00000 0.00000 0.00002 0.00002 1.91615 A50 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A51 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05536 0.00000 0.00000 0.00017 0.00017 1.05553 A54 1.82366 0.00000 0.00000 0.00033 0.00033 1.82398 A55 1.82384 0.00000 0.00000 0.00015 0.00015 1.82398 D1 -1.13888 0.00000 0.00000 0.00005 0.00005 -1.13883 D2 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D3 0.60106 0.00000 0.00000 -0.00013 -0.00013 0.60093 D4 1.75985 0.00000 0.00000 0.00007 0.00007 1.75993 D5 -0.09761 0.00000 0.00000 0.00007 0.00007 -0.09754 D6 -2.78339 0.00000 0.00000 -0.00011 -0.00011 -2.78350 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.90002 0.00000 0.00000 0.00000 0.00000 2.90002 D9 -2.90001 0.00000 0.00000 -0.00001 -0.00001 -2.90002 D10 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -1.25628 0.00000 0.00000 0.00006 0.00006 -1.25621 D12 0.98646 0.00000 0.00000 0.00005 0.00005 0.98652 D13 3.02076 0.00000 0.00000 0.00004 0.00004 3.02080 D14 0.87095 0.00000 0.00000 0.00008 0.00008 0.87103 D15 3.11369 0.00000 0.00000 0.00007 0.00007 3.11376 D16 -1.13520 0.00000 0.00000 0.00006 0.00006 -1.13514 D17 2.90769 0.00000 0.00000 0.00002 0.00002 2.90771 D18 -1.13275 0.00000 0.00000 0.00001 0.00001 -1.13274 D19 0.90155 0.00000 0.00000 0.00000 0.00000 0.90154 D20 -0.56960 0.00000 0.00000 0.00039 0.00039 -0.56921 D21 -2.75043 0.00000 0.00000 0.00039 0.00039 -2.75004 D22 1.53555 0.00000 0.00000 0.00042 0.00042 1.53597 D23 1.22194 0.00000 0.00000 0.00025 0.00025 1.22219 D24 -0.95889 0.00000 0.00000 0.00025 0.00025 -0.95864 D25 -2.95610 0.00000 0.00000 0.00028 0.00028 -2.95582 D26 3.01179 0.00000 0.00000 0.00021 0.00021 3.01200 D27 0.83096 0.00000 0.00000 0.00021 0.00021 0.83118 D28 -1.16624 0.00000 0.00000 0.00024 0.00024 -1.16600 D29 1.13876 0.00000 0.00000 0.00008 0.00008 1.13883 D30 -1.76002 0.00000 0.00000 0.00009 0.00009 -1.75993 D31 2.99625 0.00000 0.00000 0.00004 0.00004 2.99630 D32 0.09748 0.00000 0.00000 0.00006 0.00006 0.09754 D33 -0.60079 0.00000 0.00000 -0.00014 -0.00014 -0.60093 D34 2.78362 0.00000 0.00000 -0.00012 -0.00012 2.78350 D35 -0.98655 0.00000 0.00000 0.00004 0.00004 -0.98652 D36 1.25619 0.00000 0.00000 0.00002 0.00002 1.25621 D37 -3.02080 0.00000 0.00000 0.00000 0.00000 -3.02080 D38 -3.11383 0.00000 0.00000 0.00007 0.00007 -3.11376 D39 -0.87108 0.00000 0.00000 0.00006 0.00006 -0.87103 D40 1.13511 0.00000 0.00000 0.00003 0.00003 1.13514 D41 1.13273 0.00000 0.00000 0.00001 0.00001 1.13274 D42 -2.90771 0.00000 0.00000 0.00000 0.00000 -2.90771 D43 -0.90151 0.00000 0.00000 -0.00003 -0.00003 -0.90154 D44 2.74962 0.00000 0.00000 0.00041 0.00041 2.75003 D45 -1.53641 0.00000 0.00000 0.00043 0.00043 -1.53598 D46 0.56881 0.00000 0.00000 0.00039 0.00039 0.56921 D47 0.95838 0.00000 0.00000 0.00026 0.00026 0.95864 D48 2.95554 0.00000 0.00000 0.00028 0.00028 2.95582 D49 -1.22243 0.00000 0.00000 0.00024 0.00024 -1.22219 D50 -0.83140 0.00000 0.00000 0.00022 0.00022 -0.83118 D51 1.16576 0.00000 0.00000 0.00024 0.00024 1.16600 D52 -3.01221 0.00000 0.00000 0.00020 0.00020 -3.01200 D53 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D54 -1.76564 0.00000 0.00000 -0.00015 -0.00015 -1.76578 D55 2.00967 0.00000 0.00000 0.00008 0.00008 2.00976 D56 1.76607 0.00000 0.00000 -0.00028 -0.00028 1.76578 D57 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D58 -2.50750 0.00000 0.00000 -0.00015 -0.00015 -2.50764 D59 -2.00971 0.00000 0.00000 -0.00005 -0.00005 -2.00976 D60 2.50779 0.00000 0.00000 -0.00015 -0.00015 2.50764 D61 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D62 -1.91025 0.00000 0.00000 0.00025 0.00025 -1.91001 D63 2.69544 0.00000 0.00000 0.00036 0.00036 2.69580 D64 0.09877 0.00000 0.00000 0.00015 0.00015 0.09893 D65 1.91016 0.00000 0.00000 -0.00016 -0.00016 1.91001 D66 -0.09864 0.00000 0.00000 -0.00029 -0.00029 -0.09893 D67 -2.69570 0.00000 0.00000 -0.00009 -0.00009 -2.69580 D68 -1.77151 0.00000 0.00000 0.00027 0.00027 -1.77124 D69 2.49194 0.00000 0.00000 0.00029 0.00029 2.49223 D70 0.42003 0.00000 0.00000 0.00029 0.00029 0.42032 D71 0.00050 0.00000 0.00000 -0.00050 -0.00050 0.00000 D72 2.16053 0.00000 0.00000 -0.00053 -0.00053 2.15999 D73 -2.08863 0.00000 0.00000 -0.00055 -0.00055 -2.08918 D74 -2.15945 0.00000 0.00000 -0.00054 -0.00054 -2.15999 D75 0.00058 0.00000 0.00000 -0.00058 -0.00058 0.00000 D76 2.03461 0.00000 0.00000 -0.00060 -0.00060 2.03401 D77 2.08975 0.00000 0.00000 -0.00056 -0.00056 2.08918 D78 -2.03341 0.00000 0.00000 -0.00060 -0.00060 -2.03401 D79 0.00062 0.00000 0.00000 -0.00062 -0.00062 0.00000 D80 -0.45431 0.00000 0.00000 -0.00012 -0.00012 -0.45443 D81 1.26787 0.00000 0.00000 -0.00009 -0.00009 1.26777 D82 1.77092 0.00000 0.00000 0.00032 0.00032 1.77124 D83 -0.42065 0.00000 0.00000 0.00033 0.00033 -0.42032 D84 -2.49257 0.00000 0.00000 0.00033 0.00033 -2.49223 D85 0.45455 0.00000 0.00000 -0.00012 -0.00012 0.45443 D86 -1.26731 0.00000 0.00000 -0.00046 -0.00046 -1.26777 D87 0.15801 0.00000 0.00000 0.00038 0.00038 0.15839 D88 -1.92758 0.00000 0.00000 0.00038 0.00038 -1.92720 D89 2.24056 0.00000 0.00000 0.00036 0.00036 2.24092 D90 -0.15806 0.00000 0.00000 -0.00033 -0.00033 -0.15839 D91 1.92752 0.00000 0.00000 -0.00032 -0.00032 1.92720 D92 -2.24058 0.00000 0.00000 -0.00033 -0.00033 -2.24092 D93 0.48250 0.00000 0.00000 -0.00018 -0.00018 0.48232 D94 1.57639 0.00000 0.00000 0.00007 0.00007 1.57646 D95 -1.57628 0.00000 0.00000 -0.00018 -0.00018 -1.57646 D96 -0.48239 0.00000 0.00000 0.00008 0.00008 -0.48232 D97 2.59468 0.00000 0.00000 -0.00016 -0.00016 2.59452 D98 -2.59462 0.00000 0.00000 0.00010 0.00010 -2.59452 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000851 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-7.598097D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3154 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3158 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0956 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,22) 2.3501 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,22) 2.3509 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4528 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2863 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9728 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2206 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2461 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6492 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7314 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5353 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9658 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2238 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2552 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6536 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.714 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5317 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4554 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7783 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2849 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4798 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8222 -DE/DX = 0.0 ! ! A21 A(2,7,20) 106.8872 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1094 -DE/DX = 0.0 ! ! A23 A(8,7,20) 114.2745 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.9915 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8111 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4707 -DE/DX = 0.0 ! ! A27 A(3,9,19) 106.884 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1148 -DE/DX = 0.0 ! ! A29 A(7,9,19) 108.9952 -DE/DX = 0.0 ! ! A30 A(10,9,19) 114.2801 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4893 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6884 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7308 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6678 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6659 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2791 -DE/DX = 0.0 ! ! A37 A(13,14,22) 123.5339 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7302 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4943 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6833 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6642 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.279 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6705 -DE/DX = 0.0 ! ! A44 A(16,17,22) 123.4991 -DE/DX = 0.0 ! ! A45 A(9,19,21) 106.8823 -DE/DX = 0.0 ! ! A46 A(7,20,21) 106.8832 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3911 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8863 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7865 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8865 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7885 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0605 -DE/DX = 0.0 ! ! A53 A(14,22,17) 60.4676 -DE/DX = 0.0 ! ! A54 A(14,22,21) 104.4877 -DE/DX = 0.0 ! ! A55 A(17,22,21) 104.4981 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.253 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6776 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4381 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8322 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5924 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4767 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0008 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1591 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1584 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0014 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9794 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5202 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.0767 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9017 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4013 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -65.0421 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.5986 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9018 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 51.6547 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6356 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.588 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.9806 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.012 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9404 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3718 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5631 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6107 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8207 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2459 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8416 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6725 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.585 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4226 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4899 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5254 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9744 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.0792 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4091 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9093 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 65.0371 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.9009 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.5993 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -51.653 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5418 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.0297 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.5906 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9113 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3398 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.04 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6355 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.793 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5868 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0029 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1635 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 115.1458 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1882 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0218 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -143.6689 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -115.1477 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 143.6859 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0048 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -109.4494 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 154.4374 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 5.6592 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 109.4443 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -5.6515 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -154.4525 -DE/DX = 0.0 ! ! D68 D(3,13,14,22) -101.5001 -DE/DX = 0.0 ! ! D69 D(15,13,14,22) 142.7777 -DE/DX = 0.0 ! ! D70 D(16,13,14,22) 24.0659 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0285 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.789 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.6697 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7271 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0333 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5746 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.7337 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5058 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0354 -DE/DX = 0.0 ! ! D80 D(13,14,22,17) -26.0299 -DE/DX = 0.0 ! ! D81 D(13,14,22,21) 72.6433 -DE/DX = 0.0 ! ! D82 D(2,16,17,22) 101.4664 -DE/DX = 0.0 ! ! D83 D(13,16,17,22) -24.1013 -DE/DX = 0.0 ! ! D84 D(18,16,17,22) -142.8135 -DE/DX = 0.0 ! ! D85 D(16,17,22,14) 26.0438 -DE/DX = 0.0 ! ! D86 D(16,17,22,21) -72.6118 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 9.0532 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) -110.442 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) 128.3744 -DE/DX = 0.0 ! ! D90 D(7,20,21,19) -9.0562 -DE/DX = 0.0 ! ! D91 D(7,20,21,22) 110.439 -DE/DX = 0.0 ! ! D92 D(7,20,21,23) -128.376 -DE/DX = 0.0 ! ! D93 D(19,21,22,14) 27.6451 -DE/DX = 0.0 ! ! D94 D(19,21,22,17) 90.3203 -DE/DX = 0.0 ! ! D95 D(20,21,22,14) -90.3144 -DE/DX = 0.0 ! ! D96 D(20,21,22,17) -27.6392 -DE/DX = 0.0 ! ! D97 D(23,21,22,14) 148.6641 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Mon Feb 26 14:14:35 2018.