Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7508. 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: EM64W-G09RevD.01 13-Apr-2013 25-Jan-2018 ****************************************** %chk=H:\Transition_state\exer2_exo_TS_freq_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.10959 -0.70399 -0.72662 C -1.19394 -1.36452 0.07833 C -1.19412 1.36453 0.07814 C -2.10969 0.70376 -0.72671 H -2.64922 -1.24459 -1.50183 H -2.64941 1.24419 -1.50198 C 0.75851 -0.69468 -0.97093 H 0.50625 -1.34474 -1.79208 C 0.7585 0.69454 -0.97105 H 0.50621 1.34448 -1.79229 H -1.08881 2.44471 -0.01249 H -1.08848 -2.44469 -0.01212 C -0.79228 0.77922 1.41662 H 0.18116 1.18368 1.71501 H -1.50738 1.14214 2.16793 C -0.79233 -0.77896 1.41677 H 0.18103 -1.1834 1.71549 H -1.50764 -1.14168 2.16797 O 1.81587 -1.14792 -0.18562 O 1.81587 1.14792 -0.18581 C 2.4041 0.00005 0.41867 H 3.48751 0.00004 0.24027 H 2.19994 0.00014 1.4982 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 H23 and H14 Dist= 4.44D+00. Add virtual bond connecting atoms H23 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) 2.3155 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) 2.3157 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(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0955 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(14,23) 2.3502 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(17,23) 2.3503 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4536 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2862 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7792 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9718 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.2225 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2492 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6502 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.726 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5325 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9693 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.2218 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2521 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6551 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7181 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5328 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4543 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7791 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2857 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4754 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8172 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 106.8861 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1115 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 114.2776 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9929 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8154 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4735 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 106.888 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.1129 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.9923 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 114.2781 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4907 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.687 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7302 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.669 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6652 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2794 calculate D2E/DX2 analytically ! ! A37 A(13,14,23) 123.5189 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.731 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.4935 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.684 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6644 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.279 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6693 calculate D2E/DX2 analytically ! ! A44 A(16,17,23) 123.5096 calculate D2E/DX2 analytically ! ! A45 A(7,19,21) 106.8825 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 106.8828 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3906 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.7873 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.887 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.7872 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.8871 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0601 calculate D2E/DX2 analytically ! ! A53 A(14,23,17) 60.4748 calculate D2E/DX2 analytically ! ! A54 A(14,23,21) 104.4962 calculate D2E/DX2 analytically ! ! A55 A(17,23,21) 104.5026 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.2521 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.678 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4328 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8371 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5889 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.478 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0008 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.163 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1608 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0014 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9751 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5241 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 173.0794 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.9082 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.4074 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -65.0374 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.6012 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.8996 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 51.6556 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.622 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5747 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.9953 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.0217 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9309 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.361 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5709 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6182 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.8119 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.2461 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8437 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.676 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.5862 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4286 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4816 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5209 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.9788 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -173.0755 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.4041 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9044 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 65.0413 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.9036 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.5967 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -51.651 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5558 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -88.0144 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.6049 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.9193 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3491 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0316 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6314 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.7985 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.5823 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.001 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1739 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 115.1474 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1753 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0024 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -143.6763 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -115.1484 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 143.6787 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -109.4404 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) 154.4508 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 5.6626 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) 109.4389 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -5.6626 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) -154.4533 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,23) -101.4952 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,23) 142.7828 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,23) 24.0704 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0109 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.7711 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.6888 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7456 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0147 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5547 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.7141 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5257 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0144 calculate D2E/DX2 analytically ! ! D80 D(13,14,23,17) -26.0299 calculate D2E/DX2 analytically ! ! D81 D(13,14,23,21) 72.6453 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,23) 101.4787 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,23) -24.0895 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,23) -142.8013 calculate D2E/DX2 analytically ! ! D85 D(16,17,23,14) 26.0379 calculate D2E/DX2 analytically ! ! D86 D(16,17,23,21) -72.6263 calculate D2E/DX2 analytically ! ! D87 D(7,19,21,20) -9.0663 calculate D2E/DX2 analytically ! ! D88 D(7,19,21,22) -128.3861 calculate D2E/DX2 analytically ! ! D89 D(7,19,21,23) 110.4298 calculate D2E/DX2 analytically ! ! D90 D(9,20,21,19) 9.0663 calculate D2E/DX2 analytically ! ! D91 D(9,20,21,22) 128.3862 calculate D2E/DX2 analytically ! ! D92 D(9,20,21,23) -110.4297 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,14) -90.3224 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,17) -27.6377 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,14) 27.6373 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,17) 90.322 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,14) 148.6574 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,17) -148.6579 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 -2.109594 -0.703994 -0.726622 2 6 0 -1.193942 -1.364522 0.078333 3 6 0 -1.194123 1.364534 0.078144 4 6 0 -2.109691 0.703761 -0.726711 5 1 0 -2.649222 -1.244593 -1.501830 6 1 0 -2.649413 1.244187 -1.501975 7 6 0 0.758508 -0.694676 -0.970926 8 1 0 0.506246 -1.344738 -1.792080 9 6 0 0.758503 0.694544 -0.971047 10 1 0 0.506207 1.344484 -1.792288 11 1 0 -1.088809 2.444705 -0.012488 12 1 0 -1.088481 -2.444694 -0.012119 13 6 0 -0.792282 0.779221 1.416620 14 1 0 0.181164 1.183678 1.715012 15 1 0 -1.507384 1.142137 2.167933 16 6 0 -0.792325 -0.778956 1.416768 17 1 0 0.181029 -1.183398 1.715488 18 1 0 -1.507638 -1.141683 2.167973 19 8 0 1.815874 -1.147924 -0.185616 20 8 0 1.815869 1.147922 -0.185814 21 6 0 2.404098 0.000048 0.418666 22 1 0 3.487507 0.000035 0.240266 23 1 0 2.199935 0.000139 1.498199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386603 0.000000 3 C 2.400946 2.729056 0.000000 4 C 1.407755 2.400935 1.386606 0.000000 5 H 1.088298 2.151543 3.379523 2.165176 0.000000 6 H 2.165176 3.379517 2.151541 1.088299 2.488780 7 C 2.878503 2.315534 3.025502 3.200286 3.492405 8 H 2.896269 2.527741 3.705286 3.489196 3.170371 9 C 3.200255 3.025391 2.315694 2.878597 3.956586 10 H 3.489172 3.705191 2.527853 2.896360 4.091994 11 H 3.386192 3.811760 1.089071 2.140841 4.273634 12 H 2.140846 1.089071 3.811761 3.386190 2.468885 13 C 2.920398 2.558902 1.515119 2.516968 4.007668 14 H 3.843495 3.326103 2.145568 3.382358 4.925003 15 H 3.485585 3.278416 2.124808 2.988965 4.524095 16 C 2.516930 1.515121 2.558887 2.920343 3.490430 17 H 3.382408 2.145607 3.326244 3.843579 4.285464 18 H 2.988746 2.124772 3.278231 3.485302 3.844640 19 O 3.987363 3.029121 3.929643 4.373966 4.656055 20 O 4.373937 3.929518 3.029298 3.987464 5.233838 21 C 4.709647 3.863130 3.863285 4.709712 5.547385 22 H 5.723467 4.878955 4.879119 5.723539 6.499495 23 H 4.900783 3.923865 3.923998 4.900835 5.836425 6 7 8 9 10 6 H 0.000000 7 C 3.956656 0.000000 8 H 4.092050 1.077270 0.000000 9 C 3.492547 1.389220 2.212781 0.000000 10 H 3.170533 2.212796 2.689222 1.077271 0.000000 11 H 2.468866 3.766550 4.480070 2.719276 2.631017 12 H 4.273643 2.719052 2.630840 3.766392 4.479944 13 C 3.490462 3.205885 4.061174 2.848343 3.507519 14 H 4.285421 3.328033 4.335696 2.790607 3.525998 15 H 3.844850 4.284925 5.091263 3.897150 4.447341 16 C 4.007611 2.848380 3.507578 3.205921 4.061185 17 H 4.925103 2.790905 3.526305 3.328305 4.335945 18 H 4.523775 3.897168 4.447357 4.284924 5.091195 19 O 5.233907 1.392899 2.081967 2.264867 3.241716 20 O 4.656210 2.264858 3.241690 1.392898 2.081973 21 C 5.547496 2.263089 3.209001 2.263097 3.209021 22 H 6.499623 3.065460 3.850553 3.065466 3.850580 23 H 5.836512 2.942288 3.937412 2.942295 3.937421 11 12 13 14 15 11 H 0.000000 12 H 4.889399 0.000000 13 C 2.214524 3.538737 0.000000 14 H 2.487424 4.214269 1.095546 0.000000 15 H 2.574126 4.218230 1.098886 1.748730 0.000000 16 C 3.538738 2.214522 1.558177 2.211009 2.183153 17 H 4.214442 2.487398 2.211002 2.367076 2.909219 18 H 4.218057 2.574166 2.183149 2.909386 2.283820 19 O 4.623217 3.185434 3.617116 3.423599 4.672003 20 O 3.185725 4.623019 3.083210 2.507325 4.072366 21 C 4.285165 4.284909 3.438003 2.832477 4.434410 22 H 5.194513 5.194234 4.506388 3.808909 5.474416 23 H 4.367369 4.367144 3.093055 2.350151 3.936612 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098887 1.748736 0.000000 19 O 3.083257 2.507623 4.072487 0.000000 20 O 3.617154 3.423843 4.672077 2.295846 0.000000 21 C 3.438048 2.832724 4.434558 1.424431 1.424438 22 H 4.506434 3.809146 5.474582 2.072086 2.072091 23 H 3.093096 2.350310 3.936807 2.073833 2.073840 21 22 23 21 C 0.000000 22 H 1.097999 0.000000 23 H 1.098669 1.800066 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109594 0.703994 -0.726622 2 6 0 1.193942 1.364522 0.078333 3 6 0 1.194123 -1.364534 0.078144 4 6 0 2.109691 -0.703761 -0.726711 5 1 0 2.649222 1.244593 -1.501830 6 1 0 2.649413 -1.244187 -1.501975 7 6 0 -0.758508 0.694676 -0.970926 8 1 0 -0.506246 1.344738 -1.792080 9 6 0 -0.758503 -0.694544 -0.971047 10 1 0 -0.506207 -1.344484 -1.792288 11 1 0 1.088809 -2.444705 -0.012488 12 1 0 1.088481 2.444694 -0.012119 13 6 0 0.792282 -0.779221 1.416620 14 1 0 -0.181164 -1.183678 1.715012 15 1 0 1.507384 -1.142137 2.167933 16 6 0 0.792325 0.778956 1.416768 17 1 0 -0.181029 1.183398 1.715488 18 1 0 1.507638 1.141683 2.167973 19 8 0 -1.815874 1.147924 -0.185616 20 8 0 -1.815869 -1.147922 -0.185814 21 6 0 -2.404098 -0.000048 0.418666 22 1 0 -3.487507 -0.000035 0.240266 23 1 0 -2.199935 -0.000139 1.498199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100645 1.0127464 0.9486857 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986554798733 1.330356059310 -1.373116605175 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 3.986554798733 1.330356059310 -1.373116605175 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 3.986554798733 1.330356059310 -1.373116605175 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986554798733 1.330356059310 -1.373116605175 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.256223244694 2.578573025562 0.148027894122 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 2.256223244694 2.578573025562 0.148027894122 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 2.256223244694 2.578573025562 0.148027894122 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.256223244694 2.578573025562 0.148027894122 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256565454564 -2.578595415735 0.147670735883 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 2.256565454564 -2.578595415735 0.147670735883 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 2.256565454564 -2.578595415735 0.147670735883 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256565454564 -2.578595415735 0.147670735883 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.986738189572 -1.329915352884 -1.373284790801 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 3.986738189572 -1.329915352884 -1.373284790801 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 3.986738189572 -1.329915352884 -1.373284790801 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.986738189572 -1.329915352884 -1.373284790801 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.006303898806 2.351940150526 -2.838047421197 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 5.006303898806 2.351940150526 -2.838047421197 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.006664991019 -2.351172454465 -2.838321431486 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 5.006664991019 -2.351172454465 -2.838321431486 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.433372501870 1.312747413131 -1.834784258344 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 -1.433372501870 1.312747413131 -1.834784258344 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 -1.433372501870 1.312747413131 -1.834784258344 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.433372501870 1.312747413131 -1.834784258344 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.956666448496 2.541186578189 -3.386540431267 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 -0.956666448496 2.541186578189 -3.386540431267 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.433362966986 -1.312497925196 -1.835012915206 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 -1.433362966986 -1.312497925196 -1.835012915206 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 -1.433362966986 -1.312497925196 -1.835012915206 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.433362966986 -1.312497925196 -1.835012915206 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.956592582210 -2.540706512339 -3.386933494303 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 -0.956592582210 -2.540706512339 -3.386933494303 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.057550903670 -4.619822788959 -0.023598922993 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 2.057550903670 -4.619822788959 -0.023598922993 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.056930769928 4.619802275426 -0.022901614050 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 2.056930769928 4.619802275426 -0.022901614050 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.497195979258 -1.472514168666 2.677023811323 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 1.497195979258 -1.472514168666 2.677023811323 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 1.497195979258 -1.472514168666 2.677023811323 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.497195979258 -1.472514168666 2.677023811323 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.342350340783 -2.236827191633 3.240902971567 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 -0.342350340783 -2.236827191633 3.240902971567 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.848542938870 -2.158325973510 4.096799621400 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 2.848542938870 -2.158325973510 4.096799621400 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.497277140739 1.472013627898 2.677303490791 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 1.497277140739 1.472013627898 2.677303490791 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 1.497277140739 1.472013627898 2.677303490791 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.497277140739 1.472013627898 2.677303490791 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.342095374721 2.236298184101 3.241802481206 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 -0.342095374721 2.236298184101 3.241802481206 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.849022787511 2.157468363313 4.096875210445 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 2.849022787511 2.157468363313 4.096875210445 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431504692236 2.169261937760 -0.350763428927 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 -3.431504692236 2.169261937760 -0.350763428927 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 -3.431504692236 2.169261937760 -0.350763428927 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431504692236 2.169261937760 -0.350763428927 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431495101062 -2.169258245521 -0.351137594701 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 -3.431495101062 -2.169258245521 -0.351137594701 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 -3.431495101062 -2.169258245521 -0.351137594701 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431495101062 -2.169258245521 -0.351137594701 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543086885751 -0.000090786982 0.791164058105 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 -4.543086885751 -0.000090786982 0.791164058105 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 -4.543086885751 -0.000090786982 0.791164058105 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543086885751 -0.000090786982 0.791164058105 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.590433185656 -0.000066287809 0.454036915998 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 -6.590433185656 -0.000066287809 0.454036915998 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.157274729277 -0.000262739384 2.831185779518 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 -4.157274729277 -0.000262739384 2.831185779518 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 650.5339882719 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 15 cycles NFock= 15 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 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 7.86D-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 8.11D-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= 7.22D-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 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -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 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 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 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39833 1.42706 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16020 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27990 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80389 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00623 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 3 2PX 0.00000 0.00000 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 0.00086 -0.00079 0.00019 0.00040 0.00110 7 3PX -0.00035 0.00030 -0.00024 0.00002 -0.00054 8 3PY -0.00027 -0.00003 -0.00025 0.00017 -0.00035 9 3PZ 0.00025 -0.00014 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 14 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00006 16 2 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00010 -0.00011 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 -0.00086 0.00076 -0.00079 0.00149 -0.00368 22 3PX 0.00005 0.00012 0.00019 -0.00090 0.00076 23 3PY 0.00040 -0.00028 0.00067 -0.00037 0.00137 24 3PZ -0.00008 -0.00022 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 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 0.00001 0.00002 0.00003 -0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00022 32 2S -0.00015 -0.00004 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 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00114 0.00014 -0.00079 0.00147 0.00369 37 3PX 0.00003 0.00013 0.00019 -0.00090 -0.00076 38 3PY 0.00049 0.00000 -0.00067 0.00036 0.00137 39 3PZ -0.00006 -0.00023 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 41 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ -0.00002 0.00000 0.00003 0.00009 0.00012 45 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 47 2S 0.00011 0.00003 -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 -0.00001 -0.00002 0.00001 0.00003 -0.00001 51 3S -0.00116 -0.00016 0.00019 0.00041 -0.00110 52 3PX 0.00046 0.00004 -0.00024 0.00002 0.00054 53 3PY -0.00020 0.00018 0.00025 -0.00017 -0.00035 54 3PZ -0.00028 0.00002 0.00019 -0.00007 -0.00057 55 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 56 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 58 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 59 4XZ 0.00002 0.00001 -0.00002 0.00000 -0.00001 60 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 61 5 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 62 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 64 2S -0.00009 0.00004 0.00012 -0.00020 -0.00028 65 7 C 1S -0.00001 0.00001 -0.00012 0.70339 -0.70101 66 2S -0.00009 0.00030 -0.00038 0.03467 -0.03554 67 2PX 0.00016 -0.00021 -0.00006 -0.00041 0.00036 68 2PY -0.00005 0.00014 0.00014 0.00024 0.00010 69 2PZ -0.00012 0.00017 0.00002 0.00060 -0.00067 70 3S 0.00128 -0.00186 0.00089 -0.00720 0.01898 71 3PX -0.00083 0.00073 -0.00066 -0.00005 -0.00024 72 3PY 0.00025 -0.00059 -0.00057 -0.00046 -0.00480 73 3PZ 0.00078 -0.00057 0.00080 -0.00081 0.00264 74 4XX -0.00009 0.00009 0.00007 -0.00640 0.00610 75 4YY -0.00014 0.00004 -0.00003 -0.00646 0.00588 76 4ZZ -0.00006 0.00003 -0.00003 -0.00636 0.00603 77 4XY 0.00001 -0.00008 0.00004 -0.00009 -0.00002 78 4XZ 0.00005 -0.00005 -0.00018 -0.00019 0.00019 79 4YZ -0.00001 0.00007 0.00000 -0.00007 0.00001 80 8 H 1S 0.00000 0.00012 0.00006 -0.00026 0.00012 81 2S 0.00009 0.00008 0.00039 0.00140 -0.00070 82 9 C 1S 0.00001 0.00000 -0.00012 0.70067 0.70373 83 2S 0.00024 0.00019 -0.00038 0.03453 0.03567 84 2PX -0.00025 -0.00008 -0.00006 -0.00041 -0.00036 85 2PY -0.00012 -0.00009 -0.00014 -0.00024 0.00010 86 2PZ 0.00020 0.00007 0.00002 0.00060 0.00067 87 3S -0.00211 -0.00079 0.00089 -0.00712 -0.01901 88 3PX 0.00110 0.00013 -0.00066 -0.00005 0.00024 89 3PY 0.00054 0.00035 0.00057 0.00048 -0.00480 90 3PZ -0.00097 -0.00002 0.00080 -0.00080 -0.00265 91 4XX 0.00012 0.00002 0.00007 -0.00638 -0.00613 92 4YY 0.00014 -0.00005 -0.00003 -0.00644 -0.00591 93 4ZZ 0.00007 -0.00001 -0.00003 -0.00633 -0.00606 94 4XY 0.00006 0.00006 -0.00004 0.00009 -0.00002 95 4XZ -0.00007 -0.00002 -0.00018 -0.00019 -0.00019 96 4YZ -0.00005 -0.00006 0.00000 0.00007 0.00001 97 10 H 1S 0.00007 0.00010 0.00006 -0.00026 -0.00012 98 2S -0.00002 0.00012 0.00039 0.00139 0.00070 99 11 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 100 2S 0.00010 -0.00001 -0.00025 -0.00007 0.00001 101 12 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 102 2S -0.00009 0.00005 -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 -0.00003 0.00001 0.00006 0.00013 0.00015 106 2PY 0.00001 -0.00001 -0.00004 -0.00004 0.00001 107 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 108 3S -0.00025 0.00043 0.00051 -0.00023 0.00029 109 3PX -0.00007 -0.00010 -0.00002 -0.00054 -0.00141 110 3PY -0.00020 -0.00002 -0.00001 0.00019 0.00084 111 3PZ 0.00046 -0.00006 -0.00041 -0.00027 -0.00056 112 4XX 0.00002 -0.00001 -0.00003 -0.00006 -0.00011 113 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 114 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 115 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 116 4XZ 0.00003 0.00000 -0.00003 -0.00001 -0.00003 117 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00003 118 14 H 1S 0.00010 0.00001 -0.00007 -0.00004 -0.00018 119 2S -0.00039 -0.00022 0.00010 -0.00027 -0.00023 120 15 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 121 2S -0.00012 0.00000 0.00012 0.00049 0.00083 122 16 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 123 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 124 2PX 0.00003 -0.00001 0.00006 0.00013 -0.00015 125 2PY 0.00001 0.00000 0.00004 0.00004 0.00001 126 2PZ 0.00002 -0.00003 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0.52971 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59317 85 2PY 0.75708 86 2PZ 0.65430 87 3S 0.49498 88 3PX 0.25386 89 3PY 0.17399 90 3PZ 0.26762 91 4XX -0.00743 92 4YY 0.00526 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52970 98 2S 0.30213 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68460 107 2PZ 0.69614 108 3S 0.58935 109 3PX 0.33284 110 3PY 0.27010 111 3PZ 0.28727 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00968 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32147 120 15 H 1S 0.52953 121 2S 0.32409 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68460 126 2PZ 0.69614 127 3S 0.58934 128 3PX 0.33283 129 3PY 0.27009 130 3PZ 0.28728 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 0.96356 145 2PZ 1.01237 146 3S 1.00625 147 3PX 0.52122 148 3PY 0.55959 149 3PZ 0.56879 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93697 159 2PY 0.96358 160 2PZ 1.01235 161 3S 1.00625 162 3PX 0.52122 163 3PY 0.55961 164 3PZ 0.56878 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73001 174 2PY 0.53059 175 2PZ 0.72492 176 3S 0.45533 177 3PX 0.24765 178 3PY 0.09849 179 3PZ 0.23700 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54013 187 2S 0.30933 188 23 H 1S 0.54160 189 2S 0.31784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906257 0.553405 -0.043944 0.509928 0.367131 -0.051752 2 C 0.553405 4.999284 -0.022710 -0.043944 -0.052128 0.006077 3 C -0.043944 -0.022710 4.999254 0.553430 0.006077 -0.052126 4 C 0.509928 -0.043944 0.553430 4.906207 -0.051750 0.367130 5 H 0.367131 -0.052128 0.006077 -0.051750 0.624218 -0.007408 6 H -0.051752 0.006077 -0.052126 0.367130 -0.007408 0.624219 7 C -0.016902 0.109665 -0.006324 -0.022832 0.000631 -0.000074 8 H -0.004215 -0.018630 0.001041 0.002106 0.000298 0.000020 9 C -0.022838 -0.006325 0.109652 -0.016887 -0.000074 0.000631 10 H 0.002106 0.001041 -0.018623 -0.004214 0.000020 0.000298 11 H 0.007379 0.000137 0.361913 -0.042415 -0.000145 -0.007995 12 H -0.042416 0.361914 0.000137 0.007379 -0.007994 -0.000145 13 C -0.031232 -0.033021 0.374478 -0.023519 -0.000156 0.005698 14 H 0.001074 0.001388 -0.033820 0.003492 0.000017 -0.000199 15 H 0.001687 0.002385 -0.039431 -0.005861 -0.000001 -0.000050 16 C -0.023518 0.374475 -0.033026 -0.031229 0.005698 -0.000156 17 H 0.003493 -0.033812 0.001390 0.001073 -0.000199 0.000017 18 H -0.005865 -0.039437 0.002383 0.001689 -0.000050 -0.000001 19 O 0.000580 -0.010799 -0.000388 0.000474 -0.000014 0.000001 20 O 0.000474 -0.000389 -0.010794 0.000580 0.000001 -0.000014 21 C -0.000126 0.000260 0.000261 -0.000126 0.000000 0.000000 22 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 23 H -0.000062 0.000715 0.000714 -0.000062 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016902 -0.004215 -0.022838 0.002106 0.007379 -0.042416 2 C 0.109665 -0.018630 -0.006325 0.001041 0.000137 0.361914 3 C -0.006324 0.001041 0.109652 -0.018623 0.361913 0.000137 4 C -0.022832 0.002106 -0.016887 -0.004214 -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 4.923715 0.381032 0.490222 -0.042178 0.001099 -0.008904 8 H 0.381032 0.540700 -0.042178 -0.000192 -0.000034 -0.000381 9 C 0.490222 -0.042178 4.923717 0.381030 -0.008900 0.001100 10 H -0.042178 -0.000192 0.381030 0.540693 -0.000379 -0.000034 11 H 0.001099 -0.000034 -0.008900 -0.000379 0.613634 -0.000004 12 H -0.008904 -0.000381 0.001100 -0.000034 -0.000004 0.613632 13 C -0.014419 0.000286 -0.004117 0.000461 -0.051200 0.005215 14 H 0.000553 -0.000050 -0.010513 0.000522 -0.000665 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000657 -0.000112 16 C -0.004124 0.000461 -0.014423 0.000286 0.005215 -0.051199 17 H -0.010503 0.000522 0.000553 -0.000050 -0.000156 -0.000667 18 H 0.002065 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O 0.230646 -0.036733 -0.039176 0.002500 -0.000011 0.000524 20 O -0.039177 0.002500 0.230649 -0.036732 0.000523 -0.000011 21 C -0.058175 0.005649 -0.058174 0.005649 -0.000038 -0.000038 22 H 0.003982 0.000081 0.003982 0.000081 0.000000 0.000000 23 H 0.004888 -0.000394 0.004888 -0.000394 0.000009 0.000009 13 14 15 16 17 18 1 C -0.031232 0.001074 0.001687 -0.023518 0.003493 -0.005865 2 C -0.033021 0.001388 0.002385 0.374475 -0.033812 -0.039437 3 C 0.374478 -0.033820 -0.039431 -0.033026 0.001390 0.002383 4 C -0.023519 0.003492 -0.005861 -0.031229 0.001073 0.001689 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014419 0.000553 0.000341 -0.004124 -0.010503 0.002065 8 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 9 C -0.004117 -0.010513 0.002064 -0.014423 0.000553 0.000341 10 H 0.000461 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051200 -0.000665 -0.000657 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051199 -0.000667 -0.000656 13 C 5.060594 0.352743 0.375819 0.333679 -0.027676 -0.034060 14 H 0.352743 0.605950 -0.042570 -0.027675 -0.012412 0.004405 15 H 0.375819 -0.042570 0.602096 -0.034061 0.004404 -0.012447 16 C 0.333679 -0.027675 -0.034061 5.060580 0.352750 0.375820 17 H -0.027676 -0.012412 0.004404 0.352750 0.605942 -0.042567 18 H -0.034060 0.004405 -0.012447 0.375820 -0.042567 0.602094 19 O 0.000320 0.000124 -0.000028 -0.004494 0.013074 0.000029 20 O -0.004501 0.013084 0.000029 0.000321 0.000123 -0.000028 21 C -0.000448 -0.000292 -0.000014 -0.000448 -0.000291 -0.000014 22 H 0.000065 0.000259 -0.000002 0.000066 0.000259 -0.000002 23 H 0.000523 -0.001805 0.000088 0.000521 -0.001802 0.000088 19 20 21 22 23 1 C 0.000580 0.000474 -0.000126 0.000006 -0.000062 2 C -0.010799 -0.000389 0.000260 -0.000074 0.000715 3 C -0.000388 -0.010794 0.000261 -0.000074 0.000714 4 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 5 H -0.000014 0.000001 0.000000 0.000000 0.000000 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C 0.230646 -0.039177 -0.058175 0.003982 0.004888 8 H -0.036733 0.002500 0.005649 0.000081 -0.000394 9 C -0.039176 0.230649 -0.058174 0.003982 0.004888 10 H 0.002500 -0.036732 0.005649 0.000081 -0.000394 11 H -0.000011 0.000523 -0.000038 0.000000 0.000009 12 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 13 C 0.000320 -0.004501 -0.000448 0.000065 0.000523 14 H 0.000124 0.013084 -0.000292 0.000259 -0.001805 15 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 16 C -0.004494 0.000321 -0.000448 0.000066 0.000521 17 H 0.013074 0.000123 -0.000291 0.000259 -0.001802 18 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 19 O 8.190572 -0.042486 0.255655 -0.035472 -0.050944 20 O -0.042486 8.190561 0.255652 -0.035471 -0.050943 21 C 0.255655 0.255652 4.669067 0.366225 0.360621 22 H -0.035472 -0.035471 0.366225 0.618301 -0.072753 23 H -0.050944 -0.050943 0.360621 -0.072753 0.665537 Mulliken charges: 1 1 C -0.110653 2 C -0.149476 3 C -0.149467 4 C -0.110655 5 H 0.115827 6 H 0.115828 7 C 0.074773 8 H 0.168164 9 C 0.074774 10 H 0.168164 11 H 0.122802 12 H 0.122807 13 C -0.285531 14 H 0.146544 15 H 0.146375 16 C -0.285518 17 H 0.146534 18 H 0.146381 19 O -0.473956 20 O -0.473954 21 C 0.199147 22 H 0.150534 23 H 0.140556 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C -0.026669 3 C -0.026665 4 C 0.005173 7 C 0.242938 9 C 0.242938 13 C 0.007388 16 C 0.007396 19 O -0.473956 20 O -0.473954 21 C 0.490237 APT charges: 1 1 C -0.405436 2 C -0.691014 3 C -0.691037 4 C -0.405428 5 H 0.579667 6 H 0.579683 7 C -0.405196 8 H 0.522913 9 C -0.405213 10 H 0.522915 11 H 0.476063 12 H 0.476037 13 C -0.855523 14 H 0.329266 15 H 0.553108 16 C -0.855569 17 H 0.329315 18 H 0.553099 19 O -0.299667 20 O -0.299658 21 C -0.600477 22 H 0.656892 23 H 0.335260 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.174231 2 C -0.214977 3 C -0.214974 4 C 0.174255 7 C 0.117717 9 C 0.117702 13 C 0.026850 16 C 0.026846 19 O -0.299667 20 O -0.299658 21 C 0.391675 Electronic spatial extent (au): = 1462.8723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0617 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= -2.5923 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5893 YY= -1.7851 ZZ= 3.3744 XY= 0.0000 XZ= -2.5923 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3317 YYY= 0.0011 ZZZ= -4.5898 XYY= 4.5858 XXY= -0.0010 XXZ= 2.3233 XZZ= -4.2929 YZZ= -0.0002 YYZ= -4.6297 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3413 YYYY= -454.0208 ZZZZ= -400.8091 XXXY= 0.0009 XXXZ= -25.2458 YYYX= -0.0016 YYYZ= -0.0009 ZZZX= 1.4220 ZZZY= 0.0016 XXYY= -270.3052 XXZZ= -230.4590 YYZZ= -137.0171 XXYZ= -0.0017 YYXZ= -2.4753 ZZXY= -0.0006 N-N= 6.505339882719D+02 E-N=-2.466036496496D+03 KE= 4.958567205367D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026215 2 O -19.176831 29.026287 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186435 15.890009 7 O -10.186414 15.884505 8 O -10.180369 15.882764 9 O -10.180193 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885790 12 O -1.107169 2.296508 13 O -1.013195 2.785727 14 O -0.829084 1.400527 15 O -0.765909 1.721685 16 O -0.733695 1.473754 17 O -0.728677 1.513929 18 O -0.643758 1.895233 19 O -0.614529 1.756543 20 O -0.603988 1.457198 21 O -0.584676 1.408521 22 O -0.532374 1.336083 23 O -0.511539 1.178824 24 O -0.494177 0.996027 25 O -0.470196 1.352493 26 O -0.446712 1.573915 27 O -0.443553 1.142922 28 O -0.441046 1.573856 29 O -0.405579 1.357445 30 O -0.397903 1.212975 31 O -0.389634 1.719142 32 O -0.384147 1.292298 33 O -0.373289 1.575076 34 O -0.355257 2.366666 35 O -0.348818 1.413662 36 O -0.328580 1.796910 37 O -0.319424 1.470138 38 O -0.317079 1.391308 39 O -0.286259 1.368464 40 O -0.198005 1.279523 41 O -0.185597 1.798740 42 V -0.006986 1.479532 43 V 0.010188 1.673709 44 V 0.083785 0.940061 45 V 0.112324 0.984493 46 V 0.119132 1.770416 47 V 0.122469 1.842647 48 V 0.123158 0.999994 49 V 0.135170 1.073440 50 V 0.144244 1.535432 51 V 0.145258 1.041205 52 V 0.163941 1.653342 53 V 0.171442 1.388415 54 V 0.177647 1.367783 55 V 0.192700 1.270979 56 V 0.197769 2.353326 57 V 0.203001 1.219668 58 V 0.228880 1.314466 59 V 0.236118 1.143570 60 V 0.242720 1.412607 61 V 0.249116 1.439822 62 V 0.304390 1.683469 63 V 0.313625 1.479595 64 V 0.326617 1.752287 65 V 0.370134 2.525653 66 V 0.432159 1.929589 67 V 0.473980 1.814288 68 V 0.477971 1.842656 69 V 0.491400 1.616026 70 V 0.508305 2.036370 71 V 0.523167 2.095536 72 V 0.546531 2.522593 73 V 0.547872 1.755763 74 V 0.548668 2.108113 75 V 0.568906 2.371552 76 V 0.579346 2.171906 77 V 0.607435 2.323822 78 V 0.613355 1.950983 79 V 0.618226 1.942442 80 V 0.636306 2.358906 81 V 0.663090 2.521668 82 V 0.678634 2.532041 83 V 0.712831 2.399506 84 V 0.722928 2.418491 85 V 0.740942 2.512545 86 V 0.751900 2.579577 87 V 0.775362 2.174550 88 V 0.795749 2.393711 89 V 0.798774 2.614826 90 V 0.810704 2.533068 91 V 0.828474 2.500812 92 V 0.842101 2.285759 93 V 0.854433 2.766062 94 V 0.864506 2.706413 95 V 0.880608 2.597094 96 V 0.884451 2.489191 97 V 0.885197 2.710979 98 V 0.887089 2.868312 99 V 0.898055 2.577248 100 V 0.913848 2.700563 101 V 0.937167 2.656026 102 V 0.940301 2.589400 103 V 0.951234 2.714946 104 V 1.007937 2.256273 105 V 1.014391 2.336253 106 V 1.022953 2.836219 107 V 1.027245 2.464986 108 V 1.092087 3.076117 109 V 1.099203 2.654223 110 V 1.114143 2.823507 111 V 1.149209 2.616008 112 V 1.151866 2.999925 113 V 1.189457 2.470874 114 V 1.204053 2.548136 115 V 1.251268 2.394754 116 V 1.264393 2.522645 117 V 1.367267 2.620164 118 V 1.370453 2.851783 119 V 1.398335 2.557566 120 V 1.427056 2.655207 121 V 1.432162 2.569739 122 V 1.438598 2.643791 123 V 1.475739 2.604532 124 V 1.492043 2.727383 125 V 1.526425 2.731799 126 V 1.585291 2.729113 127 V 1.639986 2.848141 128 V 1.661090 2.867835 129 V 1.720440 2.847395 130 V 1.723417 2.956385 131 V 1.758452 2.890040 132 V 1.770893 3.084049 133 V 1.794191 3.089686 134 V 1.860009 3.080345 135 V 1.877779 3.223066 136 V 1.885340 3.369060 137 V 1.908421 3.243927 138 V 1.935617 3.247703 139 V 1.958247 3.419486 140 V 1.976519 3.549602 141 V 1.978376 3.699662 142 V 1.981017 3.551351 143 V 2.000537 3.502459 144 V 2.019367 3.666412 145 V 2.041596 3.521319 146 V 2.088897 3.490914 147 V 2.120237 3.689753 148 V 2.140823 3.517913 149 V 2.160204 3.640602 150 V 2.230119 3.505975 151 V 2.254877 3.549638 152 V 2.262029 3.557640 153 V 2.279899 3.600182 154 V 2.291935 3.680161 155 V 2.309607 3.817550 156 V 2.318547 3.601908 157 V 2.371175 3.779161 158 V 2.401508 3.844965 159 V 2.434361 3.875102 160 V 2.448088 3.771396 161 V 2.451440 3.854186 162 V 2.484077 3.927506 163 V 2.522255 3.909256 164 V 2.545382 4.007341 165 V 2.598900 4.362539 166 V 2.627403 4.427860 167 V 2.645180 4.262197 168 V 2.675688 4.223221 169 V 2.692960 4.304454 170 V 2.694418 4.369066 171 V 2.736158 4.291618 172 V 2.765922 4.303040 173 V 2.803895 4.577655 174 V 2.866863 4.485889 175 V 2.879946 4.651913 176 V 2.944564 4.768115 177 V 3.105765 4.916555 178 V 3.131189 4.838732 179 V 4.006228 10.862486 180 V 4.105772 10.794557 181 V 4.127667 10.147712 182 V 4.252020 10.394637 183 V 4.268090 10.250194 184 V 4.362067 10.479363 185 V 4.370179 10.258844 186 V 4.448579 10.340576 187 V 4.489350 10.367748 188 V 4.649656 10.705344 189 V 4.874520 11.552615 Total kinetic energy from orbitals= 4.958567205367D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 204.011 0.003 180.117 -8.211 0.002 127.240 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 -0.000002076 0.000000835 0.000000483 2 6 0.000002713 -0.000000172 -0.000000092 3 6 -0.000002382 -0.000003779 -0.000001715 4 6 0.000002944 0.000001063 0.000004103 5 1 0.000000398 0.000000026 -0.000000765 6 1 0.000000890 -0.000000028 -0.000000630 7 6 -0.000006575 -0.000003005 0.000000549 8 1 -0.000000662 -0.000000618 -0.000000631 9 6 0.000000877 0.000002293 -0.000001198 10 1 -0.000001246 -0.000000201 0.000000586 11 1 0.000001090 -0.000000215 -0.000001710 12 1 -0.000000916 0.000000375 -0.000001398 13 6 0.000000341 0.000000792 -0.000000371 14 1 0.000000500 0.000001047 0.000001745 15 1 -0.000000966 0.000000610 0.000000304 16 6 -0.000000030 -0.000000046 0.000003362 17 1 -0.000000152 -0.000001010 -0.000001827 18 1 0.000000730 -0.000000388 0.000001169 19 8 0.000002212 -0.000001681 -0.000000886 20 8 0.000001111 0.000002322 0.000001412 21 6 0.000002438 0.000000946 -0.000000084 22 1 -0.000000694 0.000000457 -0.000000208 23 1 -0.000000546 0.000000378 -0.000002197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006575 RMS 0.000001654 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004151 RMS 0.000000743 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32286 Eigenvalues --- 0.32448 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41331 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56540 0.56535 -0.16959 0.16958 0.14496 D67 D56 D54 R13 D3 1 -0.14494 -0.11839 0.11837 -0.11436 -0.11054 RFO step: Lambda0=9.450576779D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007056 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37573 0.00000 0.00000 0.00016 0.00016 4.37589 R5 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R8 4.37603 0.00000 0.00000 -0.00012 -0.00012 4.37590 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R15 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R18 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 4.44114 0.00000 0.00000 0.00002 0.00002 4.44116 R21 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44144 0.00000 0.00000 -0.00028 -0.00028 4.44116 R24 2.69178 0.00000 0.00000 0.00001 0.00001 2.69179 R25 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 2.06740 0.00000 0.00000 0.00001 0.00001 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 1.72738 0.00000 0.00000 -0.00005 -0.00005 1.72734 A5 2.08083 0.00000 0.00000 -0.00001 -0.00001 2.08081 A6 2.09874 0.00000 0.00000 0.00003 0.00003 2.09878 A7 1.73922 0.00000 0.00000 0.00001 0.00001 1.73924 A8 1.63583 0.00000 0.00000 -0.00004 -0.00004 1.63579 A9 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A10 1.72734 0.00000 0.00000 -0.00001 -0.00001 1.72733 A11 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A12 2.09880 0.00000 0.00000 -0.00002 -0.00002 2.09878 A13 1.73931 0.00000 0.00000 -0.00007 -0.00007 1.73924 A14 1.63569 0.00000 0.00000 0.00009 0.00009 1.63578 A15 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A16 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A19 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A20 1.86431 0.00000 0.00000 -0.00002 -0.00002 1.86430 A21 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A22 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A23 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A25 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A26 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A27 1.86555 0.00000 0.00000 0.00003 0.00003 1.86557 A28 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A29 1.90227 0.00000 0.00000 0.00000 0.00000 1.90228 A30 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A31 1.91097 0.00000 0.00000 0.00002 0.00002 1.91100 A32 1.87949 0.00000 0.00000 -0.00003 -0.00003 1.87947 A33 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A34 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A35 1.94892 0.00000 0.00000 0.00000 0.00000 1.94893 A36 1.90729 0.00000 0.00000 0.00000 0.00000 1.90728 A37 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15568 A38 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A39 1.91102 0.00000 0.00000 -0.00003 -0.00003 1.91100 A40 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A41 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A42 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A43 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A44 2.15565 0.00000 0.00000 0.00003 0.00003 2.15568 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A52 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05548 0.00000 0.00000 0.00005 0.00005 1.05553 A54 1.82380 0.00000 0.00000 0.00018 0.00018 1.82398 A55 1.82391 0.00000 0.00000 0.00007 0.00007 1.82398 D1 -1.13886 0.00000 0.00000 0.00003 0.00003 -1.13883 D2 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D3 0.60097 0.00000 0.00000 -0.00004 -0.00004 0.60093 D4 1.75994 0.00000 0.00000 -0.00001 -0.00001 1.75993 D5 -0.09754 0.00000 0.00000 0.00001 0.00001 -0.09754 D6 -2.78342 0.00000 0.00000 -0.00008 -0.00008 -2.78350 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.90009 0.00000 0.00000 -0.00007 -0.00007 2.90002 D9 -2.90005 0.00000 0.00000 0.00003 0.00003 -2.90002 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -1.25620 0.00000 0.00000 -0.00001 -0.00001 -1.25621 D12 0.98653 0.00000 0.00000 -0.00001 -0.00001 0.98652 D13 3.02080 0.00000 0.00000 0.00000 0.00000 3.02080 D14 0.87106 0.00000 0.00000 -0.00004 -0.00004 0.87103 D15 3.11380 0.00000 0.00000 -0.00004 -0.00004 3.11376 D16 -1.13512 0.00000 0.00000 -0.00002 -0.00002 -1.13514 D17 2.90774 0.00000 0.00000 -0.00003 -0.00003 2.90771 D18 -1.13271 0.00000 0.00000 -0.00003 -0.00003 -1.13274 D19 0.90156 0.00000 0.00000 -0.00002 -0.00002 0.90154 D20 -0.56936 0.00000 0.00000 0.00015 0.00015 -0.56921 D21 -2.75020 0.00000 0.00000 0.00016 0.00016 -2.75004 D22 1.53581 0.00000 0.00000 0.00016 0.00016 1.53597 D23 1.22211 0.00000 0.00000 0.00008 0.00008 1.22219 D24 -0.95873 0.00000 0.00000 0.00009 0.00009 -0.95864 D25 -2.95591 0.00000 0.00000 0.00009 0.00009 -2.95582 D26 3.01193 0.00000 0.00000 0.00007 0.00007 3.01200 D27 0.83109 0.00000 0.00000 0.00008 0.00008 0.83118 D28 -1.16609 0.00000 0.00000 0.00009 0.00009 -1.16600 D29 1.13876 0.00000 0.00000 0.00007 0.00007 1.13883 D30 -1.76006 0.00000 0.00000 0.00013 0.00013 -1.75993 D31 2.99631 0.00000 0.00000 -0.00002 -0.00002 2.99630 D32 0.09750 0.00000 0.00000 0.00004 0.00004 0.09753 D33 -0.60089 0.00000 0.00000 -0.00003 -0.00003 -0.60092 D34 2.78348 0.00000 0.00000 0.00002 0.00002 2.78350 D35 -0.98648 0.00000 0.00000 -0.00004 -0.00004 -0.98652 D36 1.25627 0.00000 0.00000 -0.00005 -0.00005 1.25622 D37 -3.02074 0.00000 0.00000 -0.00006 -0.00006 -3.02080 D38 -3.11374 0.00000 0.00000 -0.00002 -0.00002 -3.11376 D39 -0.87100 0.00000 0.00000 -0.00003 -0.00003 -0.87102 D40 1.13519 0.00000 0.00000 -0.00004 -0.00004 1.13514 D41 1.13278 0.00000 0.00000 -0.00004 -0.00004 1.13274 D42 -2.90766 0.00000 0.00000 -0.00005 -0.00005 -2.90771 D43 -0.90148 0.00000 0.00000 -0.00006 -0.00006 -0.90154 D44 2.74987 0.00000 0.00000 0.00016 0.00016 2.75003 D45 -1.53614 0.00000 0.00000 0.00016 0.00016 -1.53598 D46 0.56906 0.00000 0.00000 0.00014 0.00014 0.56921 D47 0.95852 0.00000 0.00000 0.00012 0.00012 0.95864 D48 2.95570 0.00000 0.00000 0.00012 0.00012 2.95582 D49 -1.22228 0.00000 0.00000 0.00009 0.00009 -1.22219 D50 -0.83132 0.00000 0.00000 0.00015 0.00015 -0.83118 D51 1.16585 0.00000 0.00000 0.00015 0.00015 1.16600 D52 -3.01213 0.00000 0.00000 0.00013 0.00013 -3.01200 D53 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D54 -1.76582 0.00000 0.00000 0.00004 0.00004 -1.76578 D55 2.00970 0.00000 0.00000 0.00005 0.00005 2.00976 D56 1.76584 0.00000 0.00000 -0.00006 -0.00006 1.76578 D57 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D58 -2.50762 0.00000 0.00000 -0.00002 -0.00002 -2.50764 D59 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D60 2.50767 0.00000 0.00000 -0.00002 -0.00002 2.50765 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.91009 0.00000 0.00000 0.00009 0.00009 -1.91001 D63 2.69568 0.00000 0.00000 0.00012 0.00012 2.69580 D64 0.09883 0.00000 0.00000 0.00010 0.00010 0.09893 D65 1.91007 0.00000 0.00000 -0.00006 -0.00006 1.91001 D66 -0.09883 0.00000 0.00000 -0.00009 -0.00009 -0.09893 D67 -2.69572 0.00000 0.00000 -0.00008 -0.00008 -2.69580 D68 -1.77143 0.00000 0.00000 0.00018 0.00018 -1.77124 D69 2.49203 0.00000 0.00000 0.00020 0.00020 2.49223 D70 0.42011 0.00000 0.00000 0.00021 0.00021 0.42031 D71 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D72 2.16021 0.00000 0.00000 -0.00022 -0.00022 2.15999 D73 -2.08896 0.00000 0.00000 -0.00021 -0.00021 -2.08918 D74 -2.15977 0.00000 0.00000 -0.00022 -0.00022 -2.15999 D75 0.00026 0.00000 0.00000 -0.00025 -0.00025 0.00000 D76 2.03426 0.00000 0.00000 -0.00025 -0.00025 2.03402 D77 2.08941 0.00000 0.00000 -0.00022 -0.00022 2.08919 D78 -2.03376 0.00000 0.00000 -0.00025 -0.00025 -2.03401 D79 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D80 -0.45431 0.00000 0.00000 -0.00012 -0.00012 -0.45443 D81 1.26790 0.00000 0.00000 -0.00013 -0.00013 1.26777 D82 1.77114 0.00000 0.00000 0.00010 0.00010 1.77124 D83 -0.42044 0.00000 0.00000 0.00012 0.00012 -0.42032 D84 -2.49235 0.00000 0.00000 0.00011 0.00011 -2.49224 D85 0.45445 0.00000 0.00000 -0.00002 -0.00002 0.45443 D86 -1.26757 0.00000 0.00000 -0.00020 -0.00020 -1.26777 D87 -0.15824 0.00000 0.00000 -0.00015 -0.00015 -0.15839 D88 -2.24076 0.00000 0.00000 -0.00016 -0.00016 -2.24092 D89 1.92736 0.00000 0.00000 -0.00016 -0.00016 1.92720 D90 0.15824 0.00000 0.00000 0.00015 0.00015 0.15839 D91 2.24076 0.00000 0.00000 0.00015 0.00015 2.24092 D92 -1.92736 0.00000 0.00000 0.00016 0.00016 -1.92720 D93 -1.57642 0.00000 0.00000 -0.00004 -0.00004 -1.57646 D94 -0.48237 0.00000 0.00000 0.00005 0.00005 -0.48232 D95 0.48236 0.00000 0.00000 -0.00004 -0.00004 0.48232 D96 1.57642 0.00000 0.00000 0.00004 0.00004 1.57646 D97 2.59456 0.00000 0.00000 -0.00004 -0.00004 2.59452 D98 -2.59457 0.00000 0.00000 0.00005 0.00005 -2.59452 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000326 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-1.548101D-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) 2.3155 -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) 2.3157 -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(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -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(14,23) 2.3502 -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(17,23) 2.3503 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4536 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2862 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7792 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9718 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2225 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2492 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6502 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.726 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5325 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9693 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2218 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2521 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6551 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7181 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5328 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4543 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7791 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2857 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4754 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8172 -DE/DX = 0.0 ! ! A21 A(2,7,19) 106.8861 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1115 -DE/DX = 0.0 ! ! A23 A(8,7,19) 114.2776 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9929 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8154 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4735 -DE/DX = 0.0 ! ! A27 A(3,9,20) 106.888 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1129 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9923 -DE/DX = 0.0 ! ! A30 A(10,9,20) 114.2781 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4907 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.687 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7302 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.669 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6652 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2794 -DE/DX = 0.0 ! ! A37 A(13,14,23) 123.5189 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.731 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4935 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.684 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6644 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.279 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6693 -DE/DX = 0.0 ! ! A44 A(16,17,23) 123.5096 -DE/DX = 0.0 ! ! A45 A(7,19,21) 106.8825 -DE/DX = 0.0 ! ! A46 A(9,20,21) 106.8828 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3906 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7873 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.887 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7872 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8871 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0601 -DE/DX = 0.0 ! ! A53 A(14,23,17) 60.4748 -DE/DX = 0.0 ! ! A54 A(14,23,21) 104.4962 -DE/DX = 0.0 ! ! A55 A(17,23,21) 104.5026 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2521 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.678 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4328 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8371 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5889 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.478 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0008 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.163 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1608 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0014 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9751 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5241 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 173.0794 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9082 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4074 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -65.0374 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.6012 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.8996 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 51.6556 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.622 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5747 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.9953 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0217 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9309 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.361 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5709 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6182 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8119 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2461 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8437 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.676 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5862 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4286 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4816 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5209 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9788 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -173.0755 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4041 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9044 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 65.0413 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.9036 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.5967 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -51.651 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5558 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.0144 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6049 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9193 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3491 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0316 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6314 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.7985 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5823 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.001 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1739 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 115.1474 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1753 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0024 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -143.6763 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -115.1484 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 143.6787 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -109.4404 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) 154.4508 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 5.6626 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) 109.4389 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -5.6626 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) -154.4533 -DE/DX = 0.0 ! ! D68 D(3,13,14,23) -101.4952 -DE/DX = 0.0 ! ! D69 D(15,13,14,23) 142.7828 -DE/DX = 0.0 ! ! D70 D(16,13,14,23) 24.0704 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0109 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7711 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.6888 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7456 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0147 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5547 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.7141 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5257 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0144 -DE/DX = 0.0 ! ! D80 D(13,14,23,17) -26.0299 -DE/DX = 0.0 ! ! D81 D(13,14,23,21) 72.6453 -DE/DX = 0.0 ! ! D82 D(2,16,17,23) 101.4787 -DE/DX = 0.0 ! ! D83 D(13,16,17,23) -24.0895 -DE/DX = 0.0 ! ! D84 D(18,16,17,23) -142.8013 -DE/DX = 0.0 ! ! D85 D(16,17,23,14) 26.0379 -DE/DX = 0.0 ! ! D86 D(16,17,23,21) -72.6263 -DE/DX = 0.0 ! ! D87 D(7,19,21,20) -9.0663 -DE/DX = 0.0 ! ! D88 D(7,19,21,22) -128.3861 -DE/DX = 0.0 ! ! D89 D(7,19,21,23) 110.4298 -DE/DX = 0.0 ! ! D90 D(9,20,21,19) 9.0663 -DE/DX = 0.0 ! ! D91 D(9,20,21,22) 128.3862 -DE/DX = 0.0 ! ! D92 D(9,20,21,23) -110.4297 -DE/DX = 0.0 ! ! D93 D(19,21,23,14) -90.3224 -DE/DX = 0.0 ! ! D94 D(19,21,23,17) -27.6377 -DE/DX = 0.0 ! ! D95 D(20,21,23,14) 27.6373 -DE/DX = 0.0 ! ! D96 D(20,21,23,17) 90.322 -DE/DX = 0.0 ! ! D97 D(22,21,23,14) 148.6574 -DE/DX = 0.0 ! ! D98 D(22,21,23,17) -148.6579 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109594 -0.703994 -0.726622 2 6 0 -1.193942 -1.364522 0.078333 3 6 0 -1.194123 1.364534 0.078144 4 6 0 -2.109691 0.703761 -0.726711 5 1 0 -2.649222 -1.244593 -1.501830 6 1 0 -2.649413 1.244187 -1.501975 7 6 0 0.758508 -0.694676 -0.970926 8 1 0 0.506246 -1.344738 -1.792080 9 6 0 0.758503 0.694544 -0.971047 10 1 0 0.506207 1.344484 -1.792288 11 1 0 -1.088809 2.444705 -0.012488 12 1 0 -1.088481 -2.444694 -0.012119 13 6 0 -0.792282 0.779221 1.416620 14 1 0 0.181164 1.183678 1.715012 15 1 0 -1.507384 1.142137 2.167933 16 6 0 -0.792325 -0.778956 1.416768 17 1 0 0.181029 -1.183398 1.715488 18 1 0 -1.507638 -1.141683 2.167973 19 8 0 1.815874 -1.147924 -0.185616 20 8 0 1.815869 1.147922 -0.185814 21 6 0 2.404098 0.000048 0.418666 22 1 0 3.487507 0.000035 0.240266 23 1 0 2.199935 0.000139 1.498199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386603 0.000000 3 C 2.400946 2.729056 0.000000 4 C 1.407755 2.400935 1.386606 0.000000 5 H 1.088298 2.151543 3.379523 2.165176 0.000000 6 H 2.165176 3.379517 2.151541 1.088299 2.488780 7 C 2.878503 2.315534 3.025502 3.200286 3.492405 8 H 2.896269 2.527741 3.705286 3.489196 3.170371 9 C 3.200255 3.025391 2.315694 2.878597 3.956586 10 H 3.489172 3.705191 2.527853 2.896360 4.091994 11 H 3.386192 3.811760 1.089071 2.140841 4.273634 12 H 2.140846 1.089071 3.811761 3.386190 2.468885 13 C 2.920398 2.558902 1.515119 2.516968 4.007668 14 H 3.843495 3.326103 2.145568 3.382358 4.925003 15 H 3.485585 3.278416 2.124808 2.988965 4.524095 16 C 2.516930 1.515121 2.558887 2.920343 3.490430 17 H 3.382408 2.145607 3.326244 3.843579 4.285464 18 H 2.988746 2.124772 3.278231 3.485302 3.844640 19 O 3.987363 3.029121 3.929643 4.373966 4.656055 20 O 4.373937 3.929518 3.029298 3.987464 5.233838 21 C 4.709647 3.863130 3.863285 4.709712 5.547385 22 H 5.723467 4.878955 4.879119 5.723539 6.499495 23 H 4.900783 3.923865 3.923998 4.900835 5.836425 6 7 8 9 10 6 H 0.000000 7 C 3.956656 0.000000 8 H 4.092050 1.077270 0.000000 9 C 3.492547 1.389220 2.212781 0.000000 10 H 3.170533 2.212796 2.689222 1.077271 0.000000 11 H 2.468866 3.766550 4.480070 2.719276 2.631017 12 H 4.273643 2.719052 2.630840 3.766392 4.479944 13 C 3.490462 3.205885 4.061174 2.848343 3.507519 14 H 4.285421 3.328033 4.335696 2.790607 3.525998 15 H 3.844850 4.284925 5.091263 3.897150 4.447341 16 C 4.007611 2.848380 3.507578 3.205921 4.061185 17 H 4.925103 2.790905 3.526305 3.328305 4.335945 18 H 4.523775 3.897168 4.447357 4.284924 5.091195 19 O 5.233907 1.392899 2.081967 2.264867 3.241716 20 O 4.656210 2.264858 3.241690 1.392898 2.081973 21 C 5.547496 2.263089 3.209001 2.263097 3.209021 22 H 6.499623 3.065460 3.850553 3.065466 3.850580 23 H 5.836512 2.942288 3.937412 2.942295 3.937421 11 12 13 14 15 11 H 0.000000 12 H 4.889399 0.000000 13 C 2.214524 3.538737 0.000000 14 H 2.487424 4.214269 1.095546 0.000000 15 H 2.574126 4.218230 1.098886 1.748730 0.000000 16 C 3.538738 2.214522 1.558177 2.211009 2.183153 17 H 4.214442 2.487398 2.211002 2.367076 2.909219 18 H 4.218057 2.574166 2.183149 2.909386 2.283820 19 O 4.623217 3.185434 3.617116 3.423599 4.672003 20 O 3.185725 4.623019 3.083210 2.507325 4.072366 21 C 4.285165 4.284909 3.438003 2.832477 4.434410 22 H 5.194513 5.194234 4.506388 3.808909 5.474416 23 H 4.367369 4.367144 3.093055 2.350151 3.936612 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098887 1.748736 0.000000 19 O 3.083257 2.507623 4.072487 0.000000 20 O 3.617154 3.423843 4.672077 2.295846 0.000000 21 C 3.438048 2.832724 4.434558 1.424431 1.424438 22 H 4.506434 3.809146 5.474582 2.072086 2.072091 23 H 3.093096 2.350310 3.936807 2.073833 2.073840 21 22 23 21 C 0.000000 22 H 1.097999 0.000000 23 H 1.098669 1.800066 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109594 0.703994 -0.726622 2 6 0 1.193942 1.364522 0.078333 3 6 0 1.194123 -1.364534 0.078144 4 6 0 2.109691 -0.703761 -0.726711 5 1 0 2.649222 1.244593 -1.501830 6 1 0 2.649413 -1.244187 -1.501975 7 6 0 -0.758508 0.694676 -0.970926 8 1 0 -0.506246 1.344738 -1.792080 9 6 0 -0.758503 -0.694544 -0.971047 10 1 0 -0.506207 -1.344484 -1.792288 11 1 0 1.088809 -2.444705 -0.012488 12 1 0 1.088481 2.444694 -0.012119 13 6 0 0.792282 -0.779221 1.416620 14 1 0 -0.181164 -1.183678 1.715012 15 1 0 1.507384 -1.142137 2.167933 16 6 0 0.792325 0.778956 1.416768 17 1 0 -0.181029 1.183398 1.715488 18 1 0 1.507638 1.141683 2.167973 19 8 0 -1.815874 1.147924 -0.185616 20 8 0 -1.815869 -1.147922 -0.185814 21 6 0 -2.404098 -0.000048 0.418666 22 1 0 -3.487507 -0.000035 0.240266 23 1 0 -2.199935 -0.000139 1.498199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100645 1.0127464 0.9486857 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d)|C9H12O2|ZWL115|25-J an-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-2.109594,-0.703994,-0.726622|C,-1.193942,-1.364522,0.078333|C,-1. 194123,1.364534,0.078144|C,-2.109691,0.703761,-0.726711|H,-2.649222,-1 .244593,-1.50183|H,-2.649413,1.244187,-1.501975|C,0.758508,-0.694676,- 0.970926|H,0.506246,-1.344738,-1.79208|C,0.758503,0.694544,-0.971047|H ,0.506207,1.344484,-1.792288|H,-1.088809,2.444705,-0.012488|H,-1.08848 1,-2.444694,-0.012119|C,-0.792282,0.779221,1.41662|H,0.181164,1.183678 ,1.715012|H,-1.507384,1.142137,2.167933|C,-0.792325,-0.778956,1.416768 |H,0.181029,-1.183398,1.715488|H,-1.507638,-1.141683,2.167973|O,1.8158 74,-1.147924,-0.185616|O,1.815869,1.147922,-0.185814|C,2.404098,0.0000 48,0.418666|H,3.487507,0.000035,0.240266|H,2.199935,0.000139,1.498199| |Version=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=4.586e-009|RMS F=1.654e-006|Dipole=0.1145278,-0.0000186,-0.0985137|Polar=0.,0.,0.,0., 0.,0.|Quadrupole=-1.1816369,-1.3271418,2.5087787,-0.0000136,1.9273119, 0.0003647|PG=C01 [X(C9H12O2)]||@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 10 minutes 14.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 11:14:55 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: "H:\Transition_state\exer2_exo_TS_freq_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.109594,-0.703994,-0.726622 C,0,-1.193942,-1.364522,0.078333 C,0,-1.194123,1.364534,0.078144 C,0,-2.109691,0.703761,-0.726711 H,0,-2.649222,-1.244593,-1.50183 H,0,-2.649413,1.244187,-1.501975 C,0,0.758508,-0.694676,-0.970926 H,0,0.506246,-1.344738,-1.79208 C,0,0.758503,0.694544,-0.971047 H,0,0.506207,1.344484,-1.792288 H,0,-1.088809,2.444705,-0.012488 H,0,-1.088481,-2.444694,-0.012119 C,0,-0.792282,0.779221,1.41662 H,0,0.181164,1.183678,1.715012 H,0,-1.507384,1.142137,2.167933 C,0,-0.792325,-0.778956,1.416768 H,0,0.181029,-1.183398,1.715488 H,0,-1.507638,-1.141683,2.167973 O,0,1.815874,-1.147924,-0.185616 O,0,1.815869,1.147922,-0.185814 C,0,2.404098,0.000048,0.418666 H,0,3.487507,0.000035,0.240266 H,0,2.199935,0.000139,1.498199 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) 2.3155 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) 2.3157 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(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0955 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(14,23) 2.3502 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(17,23) 2.3503 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4536 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2862 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7792 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9718 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.2225 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2492 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6502 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.726 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5325 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9693 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.2218 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2521 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6551 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7181 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5328 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4543 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7791 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2857 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4754 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8172 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 106.8861 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1115 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 114.2776 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9929 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8154 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4735 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 106.888 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.1129 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.9923 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 114.2781 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4907 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.687 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7302 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.669 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6652 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2794 calculate D2E/DX2 analytically ! ! A37 A(13,14,23) 123.5189 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.731 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.4935 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.684 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6644 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.279 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6693 calculate D2E/DX2 analytically ! ! A44 A(16,17,23) 123.5096 calculate D2E/DX2 analytically ! ! A45 A(7,19,21) 106.8825 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 106.8828 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3906 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.7873 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.887 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.7872 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.8871 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0601 calculate D2E/DX2 analytically ! ! A53 A(14,23,17) 60.4748 calculate D2E/DX2 analytically ! ! A54 A(14,23,21) 104.4962 calculate D2E/DX2 analytically ! ! A55 A(17,23,21) 104.5026 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.2521 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.678 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4328 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8371 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5889 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.478 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0008 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.163 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1608 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0014 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9751 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5241 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 173.0794 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.9082 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.4074 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -65.0374 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.6012 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.8996 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 51.6556 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.622 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5747 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.9953 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.0217 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9309 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.361 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5709 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6182 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.8119 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.2461 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8437 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.676 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.5862 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4286 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4816 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5209 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.9788 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -173.0755 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.4041 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9044 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 65.0413 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.9036 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.5967 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -51.651 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5558 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -88.0144 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.6049 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.9193 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3491 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0316 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6314 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.7985 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.5823 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.001 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1739 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 115.1474 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1753 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0024 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -143.6763 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -115.1484 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 143.6787 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -109.4404 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) 154.4508 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 5.6626 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) 109.4389 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -5.6626 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) -154.4533 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,23) -101.4952 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,23) 142.7828 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,23) 24.0704 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0109 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.7711 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.6888 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7456 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0147 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5547 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.7141 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5257 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0144 calculate D2E/DX2 analytically ! ! D80 D(13,14,23,17) -26.0299 calculate D2E/DX2 analytically ! ! D81 D(13,14,23,21) 72.6453 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,23) 101.4787 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,23) -24.0895 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,23) -142.8013 calculate D2E/DX2 analytically ! ! D85 D(16,17,23,14) 26.0379 calculate D2E/DX2 analytically ! ! D86 D(16,17,23,21) -72.6263 calculate D2E/DX2 analytically ! ! D87 D(7,19,21,20) -9.0663 calculate D2E/DX2 analytically ! ! D88 D(7,19,21,22) -128.3861 calculate D2E/DX2 analytically ! ! D89 D(7,19,21,23) 110.4298 calculate D2E/DX2 analytically ! ! D90 D(9,20,21,19) 9.0663 calculate D2E/DX2 analytically ! ! D91 D(9,20,21,22) 128.3862 calculate D2E/DX2 analytically ! ! D92 D(9,20,21,23) -110.4297 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,14) -90.3224 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,17) -27.6377 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,14) 27.6373 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,17) 90.322 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,14) 148.6574 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,17) -148.6579 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 -2.109594 -0.703994 -0.726622 2 6 0 -1.193942 -1.364522 0.078333 3 6 0 -1.194123 1.364534 0.078144 4 6 0 -2.109691 0.703761 -0.726711 5 1 0 -2.649222 -1.244593 -1.501830 6 1 0 -2.649413 1.244187 -1.501975 7 6 0 0.758508 -0.694676 -0.970926 8 1 0 0.506246 -1.344738 -1.792080 9 6 0 0.758503 0.694544 -0.971047 10 1 0 0.506207 1.344484 -1.792288 11 1 0 -1.088809 2.444705 -0.012488 12 1 0 -1.088481 -2.444694 -0.012119 13 6 0 -0.792282 0.779221 1.416620 14 1 0 0.181164 1.183678 1.715012 15 1 0 -1.507384 1.142137 2.167933 16 6 0 -0.792325 -0.778956 1.416768 17 1 0 0.181029 -1.183398 1.715488 18 1 0 -1.507638 -1.141683 2.167973 19 8 0 1.815874 -1.147924 -0.185616 20 8 0 1.815869 1.147922 -0.185814 21 6 0 2.404098 0.000048 0.418666 22 1 0 3.487507 0.000035 0.240266 23 1 0 2.199935 0.000139 1.498199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386603 0.000000 3 C 2.400946 2.729056 0.000000 4 C 1.407755 2.400935 1.386606 0.000000 5 H 1.088298 2.151543 3.379523 2.165176 0.000000 6 H 2.165176 3.379517 2.151541 1.088299 2.488780 7 C 2.878503 2.315534 3.025502 3.200286 3.492405 8 H 2.896269 2.527741 3.705286 3.489196 3.170371 9 C 3.200255 3.025391 2.315694 2.878597 3.956586 10 H 3.489172 3.705191 2.527853 2.896360 4.091994 11 H 3.386192 3.811760 1.089071 2.140841 4.273634 12 H 2.140846 1.089071 3.811761 3.386190 2.468885 13 C 2.920398 2.558902 1.515119 2.516968 4.007668 14 H 3.843495 3.326103 2.145568 3.382358 4.925003 15 H 3.485585 3.278416 2.124808 2.988965 4.524095 16 C 2.516930 1.515121 2.558887 2.920343 3.490430 17 H 3.382408 2.145607 3.326244 3.843579 4.285464 18 H 2.988746 2.124772 3.278231 3.485302 3.844640 19 O 3.987363 3.029121 3.929643 4.373966 4.656055 20 O 4.373937 3.929518 3.029298 3.987464 5.233838 21 C 4.709647 3.863130 3.863285 4.709712 5.547385 22 H 5.723467 4.878955 4.879119 5.723539 6.499495 23 H 4.900783 3.923865 3.923998 4.900835 5.836425 6 7 8 9 10 6 H 0.000000 7 C 3.956656 0.000000 8 H 4.092050 1.077270 0.000000 9 C 3.492547 1.389220 2.212781 0.000000 10 H 3.170533 2.212796 2.689222 1.077271 0.000000 11 H 2.468866 3.766550 4.480070 2.719276 2.631017 12 H 4.273643 2.719052 2.630840 3.766392 4.479944 13 C 3.490462 3.205885 4.061174 2.848343 3.507519 14 H 4.285421 3.328033 4.335696 2.790607 3.525998 15 H 3.844850 4.284925 5.091263 3.897150 4.447341 16 C 4.007611 2.848380 3.507578 3.205921 4.061185 17 H 4.925103 2.790905 3.526305 3.328305 4.335945 18 H 4.523775 3.897168 4.447357 4.284924 5.091195 19 O 5.233907 1.392899 2.081967 2.264867 3.241716 20 O 4.656210 2.264858 3.241690 1.392898 2.081973 21 C 5.547496 2.263089 3.209001 2.263097 3.209021 22 H 6.499623 3.065460 3.850553 3.065466 3.850580 23 H 5.836512 2.942288 3.937412 2.942295 3.937421 11 12 13 14 15 11 H 0.000000 12 H 4.889399 0.000000 13 C 2.214524 3.538737 0.000000 14 H 2.487424 4.214269 1.095546 0.000000 15 H 2.574126 4.218230 1.098886 1.748730 0.000000 16 C 3.538738 2.214522 1.558177 2.211009 2.183153 17 H 4.214442 2.487398 2.211002 2.367076 2.909219 18 H 4.218057 2.574166 2.183149 2.909386 2.283820 19 O 4.623217 3.185434 3.617116 3.423599 4.672003 20 O 3.185725 4.623019 3.083210 2.507325 4.072366 21 C 4.285165 4.284909 3.438003 2.832477 4.434410 22 H 5.194513 5.194234 4.506388 3.808909 5.474416 23 H 4.367369 4.367144 3.093055 2.350151 3.936612 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098887 1.748736 0.000000 19 O 3.083257 2.507623 4.072487 0.000000 20 O 3.617154 3.423843 4.672077 2.295846 0.000000 21 C 3.438048 2.832724 4.434558 1.424431 1.424438 22 H 4.506434 3.809146 5.474582 2.072086 2.072091 23 H 3.093096 2.350310 3.936807 2.073833 2.073840 21 22 23 21 C 0.000000 22 H 1.097999 0.000000 23 H 1.098669 1.800066 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109594 0.703994 -0.726622 2 6 0 1.193942 1.364522 0.078333 3 6 0 1.194123 -1.364534 0.078144 4 6 0 2.109691 -0.703761 -0.726711 5 1 0 2.649222 1.244593 -1.501830 6 1 0 2.649413 -1.244187 -1.501975 7 6 0 -0.758508 0.694676 -0.970926 8 1 0 -0.506246 1.344738 -1.792080 9 6 0 -0.758503 -0.694544 -0.971047 10 1 0 -0.506207 -1.344484 -1.792288 11 1 0 1.088809 -2.444705 -0.012488 12 1 0 1.088481 2.444694 -0.012119 13 6 0 0.792282 -0.779221 1.416620 14 1 0 -0.181164 -1.183678 1.715012 15 1 0 1.507384 -1.142137 2.167933 16 6 0 0.792325 0.778956 1.416768 17 1 0 -0.181029 1.183398 1.715488 18 1 0 1.507638 1.141683 2.167973 19 8 0 -1.815874 1.147924 -0.185616 20 8 0 -1.815869 -1.147922 -0.185814 21 6 0 -2.404098 -0.000048 0.418666 22 1 0 -3.487507 -0.000035 0.240266 23 1 0 -2.199935 -0.000139 1.498199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100645 1.0127464 0.9486857 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986554798733 1.330356059310 -1.373116605175 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 3.986554798733 1.330356059310 -1.373116605175 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 3.986554798733 1.330356059310 -1.373116605175 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986554798733 1.330356059310 -1.373116605175 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.256223244694 2.578573025562 0.148027894122 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 2.256223244694 2.578573025562 0.148027894122 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 2.256223244694 2.578573025562 0.148027894122 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.256223244694 2.578573025562 0.148027894122 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256565454564 -2.578595415735 0.147670735883 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 2.256565454564 -2.578595415735 0.147670735883 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 2.256565454564 -2.578595415735 0.147670735883 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256565454564 -2.578595415735 0.147670735883 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.986738189572 -1.329915352884 -1.373284790801 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 3.986738189572 -1.329915352884 -1.373284790801 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 3.986738189572 -1.329915352884 -1.373284790801 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.986738189572 -1.329915352884 -1.373284790801 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.006303898806 2.351940150526 -2.838047421197 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 5.006303898806 2.351940150526 -2.838047421197 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.006664991019 -2.351172454465 -2.838321431486 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 5.006664991019 -2.351172454465 -2.838321431486 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.433372501870 1.312747413131 -1.834784258344 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 -1.433372501870 1.312747413131 -1.834784258344 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 -1.433372501870 1.312747413131 -1.834784258344 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.433372501870 1.312747413131 -1.834784258344 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.956666448496 2.541186578189 -3.386540431267 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 -0.956666448496 2.541186578189 -3.386540431267 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.433362966986 -1.312497925196 -1.835012915206 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 -1.433362966986 -1.312497925196 -1.835012915206 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 -1.433362966986 -1.312497925196 -1.835012915206 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.433362966986 -1.312497925196 -1.835012915206 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.956592582210 -2.540706512339 -3.386933494303 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 -0.956592582210 -2.540706512339 -3.386933494303 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.057550903670 -4.619822788959 -0.023598922993 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 2.057550903670 -4.619822788959 -0.023598922993 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.056930769928 4.619802275426 -0.022901614050 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 2.056930769928 4.619802275426 -0.022901614050 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.497195979258 -1.472514168666 2.677023811323 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 1.497195979258 -1.472514168666 2.677023811323 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 1.497195979258 -1.472514168666 2.677023811323 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.497195979258 -1.472514168666 2.677023811323 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.342350340783 -2.236827191633 3.240902971567 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 -0.342350340783 -2.236827191633 3.240902971567 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.848542938870 -2.158325973510 4.096799621400 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 2.848542938870 -2.158325973510 4.096799621400 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.497277140739 1.472013627898 2.677303490791 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 1.497277140739 1.472013627898 2.677303490791 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 1.497277140739 1.472013627898 2.677303490791 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.497277140739 1.472013627898 2.677303490791 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.342095374721 2.236298184101 3.241802481206 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 -0.342095374721 2.236298184101 3.241802481206 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.849022787511 2.157468363313 4.096875210445 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 2.849022787511 2.157468363313 4.096875210445 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431504692236 2.169261937760 -0.350763428927 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 -3.431504692236 2.169261937760 -0.350763428927 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 -3.431504692236 2.169261937760 -0.350763428927 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431504692236 2.169261937760 -0.350763428927 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431495101062 -2.169258245521 -0.351137594701 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 -3.431495101062 -2.169258245521 -0.351137594701 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 -3.431495101062 -2.169258245521 -0.351137594701 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431495101062 -2.169258245521 -0.351137594701 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543086885751 -0.000090786982 0.791164058105 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 -4.543086885751 -0.000090786982 0.791164058105 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 -4.543086885751 -0.000090786982 0.791164058105 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543086885751 -0.000090786982 0.791164058105 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.590433185656 -0.000066287809 0.454036915998 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 -6.590433185656 -0.000066287809 0.454036915998 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.157274729277 -0.000262739384 2.831185779518 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 -4.157274729277 -0.000262739384 2.831185779518 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 650.5339882719 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: "H:\Transition_state\exer2_exo_TS_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 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= 2.84D-14 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 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -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 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 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 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39833 1.42706 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16020 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27990 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80389 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00623 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00007 0.00008 -0.00007 -0.00010 0.00006 3 2PX 0.00000 0.00000 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 0.00088 -0.00077 0.00019 0.00040 0.00110 7 3PX -0.00036 0.00029 -0.00024 0.00002 -0.00054 8 3PY -0.00026 -0.00004 -0.00025 0.00017 -0.00035 9 3PZ 0.00025 -0.00014 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 14 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00001 15 4YZ 0.00001 0.00000 0.00000 0.00006 -0.00006 16 2 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00010 -0.00011 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 -0.00088 0.00074 -0.00079 0.00149 -0.00368 22 3PX 0.00005 0.00012 0.00019 -0.00090 0.00076 23 3PY 0.00041 -0.00027 0.00067 -0.00037 0.00137 24 3PZ -0.00008 -0.00022 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 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 0.00001 0.00002 0.00003 -0.00005 31 3 C 1S -0.00002 -0.00001 0.00004 -0.00011 -0.00022 32 2S -0.00014 -0.00004 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 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00114 0.00016 -0.00079 0.00147 0.00369 37 3PX 0.00002 0.00013 0.00019 -0.00090 -0.00076 38 3PY 0.00049 0.00001 -0.00067 0.00036 0.00137 39 3PZ -0.00005 -0.00023 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00002 0.00004 -0.00005 -0.00013 41 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ -0.00002 0.00000 0.00003 0.00009 0.00012 45 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 47 2S 0.00011 0.00003 -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 -0.00001 -0.00002 0.00001 0.00003 -0.00001 51 3S -0.00116 -0.00019 0.00019 0.00041 -0.00110 52 3PX 0.00046 0.00006 -0.00024 0.00002 0.00054 53 3PY -0.00021 0.00017 0.00025 -0.00017 -0.00035 54 3PZ -0.00028 0.00002 0.00019 -0.00007 -0.00057 55 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 56 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 58 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 59 4XZ 0.00002 0.00001 -0.00002 0.00000 -0.00001 60 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 61 5 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 62 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 64 2S -0.00009 0.00004 0.00012 -0.00020 -0.00028 65 7 C 1S -0.00001 0.00001 -0.00012 0.70354 -0.70086 66 2S -0.00010 0.00030 -0.00038 0.03468 -0.03553 67 2PX 0.00016 -0.00021 -0.00006 -0.00041 0.00036 68 2PY -0.00005 0.00014 0.00014 0.00024 0.00010 69 2PZ -0.00013 0.00016 0.00002 0.00060 -0.00067 70 3S 0.00133 -0.00183 0.00089 -0.00720 0.01898 71 3PX -0.00085 0.00071 -0.00066 -0.00005 -0.00024 72 3PY 0.00026 -0.00059 -0.00057 -0.00046 -0.00480 73 3PZ 0.00079 -0.00055 0.00080 -0.00081 0.00264 74 4XX -0.00009 0.00009 0.00007 -0.00640 0.00610 75 4YY -0.00014 0.00004 -0.00003 -0.00646 0.00588 76 4ZZ -0.00006 0.00003 -0.00003 -0.00636 0.00603 77 4XY 0.00002 -0.00008 0.00004 -0.00009 -0.00002 78 4XZ 0.00005 -0.00005 -0.00018 -0.00019 0.00019 79 4YZ -0.00001 0.00007 0.00000 -0.00007 0.00001 80 8 H 1S -0.00001 0.00012 0.00006 -0.00026 0.00012 81 2S 0.00008 0.00009 0.00039 0.00140 -0.00070 82 9 C 1S 0.00001 0.00000 -0.00012 0.70052 0.70388 83 2S 0.00024 0.00020 -0.00038 0.03452 0.03568 84 2PX -0.00025 -0.00009 -0.00006 -0.00041 -0.00036 85 2PY -0.00012 -0.00009 -0.00014 -0.00024 0.00010 86 2PZ 0.00019 0.00007 0.00002 0.00060 0.00067 87 3S -0.00209 -0.00085 0.00089 -0.00712 -0.01901 88 3PX 0.00109 0.00016 -0.00066 -0.00005 0.00024 89 3PY 0.00053 0.00036 0.00057 0.00048 -0.00480 90 3PZ -0.00097 -0.00005 0.00080 -0.00080 -0.00265 91 4XX 0.00012 0.00003 0.00007 -0.00638 -0.00613 92 4YY 0.00014 -0.00004 -0.00003 -0.00644 -0.00591 93 4ZZ 0.00007 -0.00001 -0.00003 -0.00633 -0.00606 94 4XY 0.00006 0.00006 -0.00004 0.00009 -0.00002 95 4XZ -0.00007 -0.00002 -0.00018 -0.00019 -0.00019 96 4YZ -0.00005 -0.00006 0.00000 0.00007 0.00001 97 10 H 1S 0.00007 0.00010 0.00006 -0.00026 -0.00012 98 2S -0.00003 0.00012 0.00039 0.00139 0.00070 99 11 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 100 2S 0.00010 0.00000 -0.00025 -0.00007 0.00001 101 12 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 102 2S -0.00009 0.00005 -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 -0.00003 0.00001 0.00006 0.00013 0.00015 106 2PY 0.00001 -0.00001 -0.00004 -0.00004 0.00001 107 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 108 3S -0.00026 0.00042 0.00051 -0.00023 0.00029 109 3PX -0.00007 -0.00010 -0.00002 -0.00054 -0.00141 110 3PY -0.00020 -0.00003 -0.00001 0.00019 0.00084 111 3PZ 0.00046 -0.00004 -0.00041 -0.00027 -0.00056 112 4XX 0.00003 -0.00001 -0.00003 -0.00006 -0.00011 113 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 114 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 115 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 116 4XZ 0.00003 0.00000 -0.00003 -0.00001 -0.00003 117 4YZ 0.00001 0.00000 0.00001 0.00004 -0.00003 118 14 H 1S 0.00010 0.00001 -0.00007 -0.00004 -0.00018 119 2S -0.00038 -0.00023 0.00010 -0.00027 -0.00023 120 15 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 121 2S -0.00012 0.00000 0.00012 0.00049 0.00083 122 16 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 123 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 124 2PX 0.00003 -0.00001 0.00006 0.00013 -0.00015 125 2PY 0.00001 0.00000 0.00004 0.00004 0.00001 126 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 127 3S 0.00044 0.00022 0.00051 -0.00023 -0.00029 128 3PX 0.00001 -0.00012 -0.00002 -0.00054 0.00141 129 3PY -0.00015 0.00013 0.00001 -0.00019 0.00084 130 3PZ -0.00041 0.00020 -0.00041 -0.00027 0.00056 131 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 132 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 133 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 134 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 135 4XZ -0.00002 0.00002 -0.00003 -0.00001 0.00003 136 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 137 17 H 1S -0.00008 0.00006 -0.00007 -0.00004 0.00018 138 2S 0.00021 -0.00039 0.00010 -0.00027 0.00023 139 18 H 1S 0.00002 -0.00003 0.00001 0.00005 -0.00013 140 2S 0.00011 -0.00007 0.00012 0.00049 -0.00082 141 19 O 1S -0.48171 0.86799 -0.00007 -0.00003 0.00014 142 2S -0.01243 0.02253 0.00001 0.00009 0.00035 143 2PX -0.00013 0.00023 0.00009 -0.00008 0.00006 144 2PY 0.00045 -0.00076 0.00000 -0.00004 -0.00003 145 2PZ 0.00006 -0.00008 -0.00006 0.00006 -0.00002 146 3S -0.00657 0.01145 0.00114 0.00001 -0.00352 147 3PX -0.00027 0.00026 -0.00053 0.00028 -0.00045 148 3PY 0.00010 -0.00038 0.00039 0.00072 0.00031 149 3PZ 0.00007 -0.00013 0.00039 -0.00014 -0.00008 150 4XX 0.00401 -0.00718 -0.00010 -0.00015 0.00038 151 4YY 0.00399 -0.00728 -0.00050 -0.00004 0.00038 152 4ZZ 0.00401 -0.00718 -0.00002 -0.00008 0.00034 153 4XY 0.00001 -0.00001 -0.00016 0.00009 -0.00017 154 4XZ 0.00000 0.00005 0.00020 0.00032 -0.00037 155 4YZ -0.00001 0.00002 0.00020 -0.00004 0.00013 156 20 O 1S 0.86799 0.48172 -0.00007 -0.00003 -0.00014 157 2S 0.02247 0.01254 0.00001 0.00009 -0.00035 158 2PX 0.00023 0.00013 0.00009 -0.00008 -0.00006 159 2PY 0.00078 0.00041 0.00000 0.00004 -0.00003 160 2PZ -0.00009 -0.00003 -0.00006 0.00006 0.00002 161 3S 0.01163 0.00624 0.00114 0.00000 0.00352 162 3PX 0.00036 0.00008 -0.00053 0.00028 0.00045 163 3PY 0.00029 0.00027 -0.00039 -0.00072 0.00031 164 3PZ -0.00013 -0.00007 0.00039 -0.00014 0.00008 165 4XX -0.00720 -0.00397 -0.00010 -0.00015 -0.00038 166 4YY -0.00724 -0.00406 -0.00050 -0.00004 -0.00038 167 4ZZ -0.00720 -0.00397 -0.00002 -0.00008 -0.00034 168 4XY 0.00001 0.00000 0.00016 -0.00009 -0.00017 169 4XZ 0.00003 0.00004 0.00020 0.00032 0.00037 170 4YZ -0.00002 -0.00001 -0.00020 0.00004 0.00013 171 21 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 172 2S 0.00010 0.00034 0.04864 -0.00058 0.00000 173 2PX 0.00004 0.00015 0.00077 0.00008 0.00000 174 2PY -0.00041 0.00012 0.00000 0.00000 0.00008 175 2PZ -0.00006 -0.00020 -0.00067 -0.00010 0.00000 176 3S -0.00079 -0.00275 -0.01350 0.00274 0.00001 177 3PX -0.00012 -0.00041 -0.00060 0.00136 0.00000 178 3PY 0.00109 -0.00031 0.00000 0.00000 0.00025 179 3PZ 0.00016 0.00056 -0.00001 -0.00099 0.00000 180 4XX 0.00002 0.00008 -0.00875 0.00007 0.00000 181 4YY 0.00011 0.00037 -0.00875 0.00003 0.00000 182 4ZZ 0.00003 0.00010 -0.00878 0.00002 0.00000 183 4XY -0.00013 0.00004 0.00000 0.00000 -0.00002 184 4XZ -0.00003 -0.00009 -0.00006 -0.00025 0.00000 185 4YZ 0.00016 -0.00005 0.00000 0.00000 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-0.014419 0.000286 -0.004117 0.000461 -0.051200 0.005215 14 H 0.000553 -0.000050 -0.010513 0.000522 -0.000665 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000657 -0.000112 16 C -0.004124 0.000461 -0.014423 0.000286 0.005215 -0.051199 17 H -0.010503 0.000522 0.000553 -0.000050 -0.000156 -0.000667 18 H 0.002065 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O 0.230646 -0.036733 -0.039176 0.002500 -0.000011 0.000524 20 O -0.039177 0.002500 0.230649 -0.036732 0.000523 -0.000011 21 C -0.058175 0.005649 -0.058174 0.005649 -0.000038 -0.000038 22 H 0.003982 0.000081 0.003982 0.000081 0.000000 0.000000 23 H 0.004888 -0.000394 0.004888 -0.000394 0.000009 0.000009 13 14 15 16 17 18 1 C -0.031232 0.001074 0.001687 -0.023518 0.003493 -0.005865 2 C -0.033021 0.001388 0.002385 0.374475 -0.033812 -0.039437 3 C 0.374478 -0.033820 -0.039431 -0.033026 0.001390 0.002383 4 C -0.023519 0.003492 -0.005861 -0.031229 0.001073 0.001689 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014419 0.000553 0.000341 -0.004124 -0.010503 0.002065 8 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 9 C -0.004117 -0.010513 0.002064 -0.014423 0.000553 0.000341 10 H 0.000461 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051200 -0.000665 -0.000657 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051199 -0.000667 -0.000656 13 C 5.060594 0.352743 0.375819 0.333679 -0.027676 -0.034060 14 H 0.352743 0.605950 -0.042570 -0.027675 -0.012412 0.004405 15 H 0.375819 -0.042570 0.602096 -0.034061 0.004404 -0.012447 16 C 0.333679 -0.027675 -0.034061 5.060580 0.352750 0.375820 17 H -0.027676 -0.012412 0.004404 0.352750 0.605942 -0.042567 18 H -0.034060 0.004405 -0.012447 0.375820 -0.042567 0.602093 19 O 0.000320 0.000124 -0.000028 -0.004494 0.013074 0.000029 20 O -0.004501 0.013084 0.000029 0.000321 0.000123 -0.000028 21 C -0.000448 -0.000292 -0.000014 -0.000448 -0.000291 -0.000014 22 H 0.000065 0.000259 -0.000002 0.000066 0.000259 -0.000002 23 H 0.000523 -0.001805 0.000088 0.000521 -0.001802 0.000088 19 20 21 22 23 1 C 0.000580 0.000474 -0.000126 0.000006 -0.000062 2 C -0.010799 -0.000389 0.000260 -0.000074 0.000715 3 C -0.000388 -0.010794 0.000261 -0.000074 0.000714 4 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 5 H -0.000014 0.000001 0.000000 0.000000 0.000000 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C 0.230646 -0.039177 -0.058175 0.003982 0.004888 8 H -0.036733 0.002500 0.005649 0.000081 -0.000394 9 C -0.039176 0.230649 -0.058174 0.003982 0.004888 10 H 0.002500 -0.036732 0.005649 0.000081 -0.000394 11 H -0.000011 0.000523 -0.000038 0.000000 0.000009 12 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 13 C 0.000320 -0.004501 -0.000448 0.000065 0.000523 14 H 0.000124 0.013084 -0.000292 0.000259 -0.001805 15 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 16 C -0.004494 0.000321 -0.000448 0.000066 0.000521 17 H 0.013074 0.000123 -0.000291 0.000259 -0.001802 18 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 19 O 8.190572 -0.042486 0.255655 -0.035472 -0.050944 20 O -0.042486 8.190561 0.255652 -0.035471 -0.050943 21 C 0.255655 0.255652 4.669067 0.366225 0.360621 22 H -0.035472 -0.035471 0.366225 0.618301 -0.072753 23 H -0.050944 -0.050943 0.360621 -0.072753 0.665537 Mulliken charges: 1 1 C -0.110653 2 C -0.149476 3 C -0.149466 4 C -0.110655 5 H 0.115827 6 H 0.115827 7 C 0.074773 8 H 0.168164 9 C 0.074775 10 H 0.168164 11 H 0.122802 12 H 0.122807 13 C -0.285531 14 H 0.146544 15 H 0.146375 16 C -0.285518 17 H 0.146534 18 H 0.146381 19 O -0.473956 20 O -0.473954 21 C 0.199147 22 H 0.150534 23 H 0.140556 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C -0.026669 3 C -0.026664 4 C 0.005173 7 C 0.242937 9 C 0.242938 13 C 0.007388 16 C 0.007396 19 O -0.473956 20 O -0.473954 21 C 0.490237 APT charges: 1 1 C -0.099222 2 C 0.123532 3 C 0.123496 4 C -0.099154 5 H 0.001913 6 H 0.001911 7 C 0.345731 8 H 0.008166 9 C 0.345743 10 H 0.008169 11 H -0.027094 12 H -0.027088 13 C 0.068938 14 H -0.021292 15 H -0.041895 16 C 0.068947 17 H -0.021301 18 H -0.041896 19 O -0.678479 20 O -0.678521 21 C 0.788433 22 H -0.078348 23 H -0.070690 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097309 2 C 0.096444 3 C 0.096402 4 C -0.097243 7 C 0.353897 9 C 0.353913 13 C 0.005751 16 C 0.005750 19 O -0.678479 20 O -0.678521 21 C 0.639395 Electronic spatial extent (au): = 1462.8723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0617 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= -2.5923 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5893 YY= -1.7851 ZZ= 3.3744 XY= 0.0000 XZ= -2.5923 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3317 YYY= 0.0011 ZZZ= -4.5898 XYY= 4.5858 XXY= -0.0010 XXZ= 2.3233 XZZ= -4.2929 YZZ= -0.0002 YYZ= -4.6297 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3413 YYYY= -454.0208 ZZZZ= -400.8091 XXXY= 0.0009 XXXZ= -25.2458 YYYX= -0.0016 YYYZ= -0.0009 ZZZX= 1.4220 ZZZY= 0.0016 XXYY= -270.3052 XXZZ= -230.4590 YYZZ= -137.0171 XXYZ= -0.0017 YYXZ= -2.4753 ZZXY= -0.0006 N-N= 6.505339882719D+02 E-N=-2.466036495342D+03 KE= 4.958567200069D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026214 2 O -19.176831 29.026289 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186435 15.890007 7 O -10.186414 15.884508 8 O -10.180369 15.882764 9 O -10.180193 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885790 12 O -1.107169 2.296508 13 O -1.013195 2.785727 14 O -0.829084 1.400527 15 O -0.765909 1.721685 16 O -0.733695 1.473754 17 O -0.728677 1.513929 18 O -0.643758 1.895233 19 O -0.614529 1.756543 20 O -0.603988 1.457198 21 O -0.584676 1.408521 22 O -0.532374 1.336083 23 O -0.511539 1.178824 24 O -0.494177 0.996027 25 O -0.470196 1.352493 26 O -0.446712 1.573915 27 O -0.443553 1.142924 28 O -0.441046 1.573854 29 O -0.405579 1.357445 30 O -0.397902 1.212975 31 O -0.389634 1.719143 32 O -0.384147 1.292298 33 O -0.373289 1.575076 34 O -0.355257 2.366666 35 O -0.348818 1.413662 36 O -0.328580 1.796910 37 O -0.319424 1.470138 38 O -0.317079 1.391308 39 O -0.286259 1.368464 40 O -0.198005 1.279523 41 O -0.185597 1.798740 42 V -0.006986 1.479532 43 V 0.010188 1.673709 44 V 0.083785 0.940061 45 V 0.112324 0.984493 46 V 0.119132 1.770416 47 V 0.122469 1.842646 48 V 0.123158 0.999995 49 V 0.135170 1.073440 50 V 0.144244 1.535432 51 V 0.145258 1.041205 52 V 0.163941 1.653341 53 V 0.171442 1.388415 54 V 0.177647 1.367783 55 V 0.192700 1.270979 56 V 0.197769 2.353326 57 V 0.203001 1.219668 58 V 0.228880 1.314467 59 V 0.236118 1.143570 60 V 0.242720 1.412607 61 V 0.249116 1.439822 62 V 0.304390 1.683469 63 V 0.313625 1.479595 64 V 0.326617 1.752287 65 V 0.370133 2.525653 66 V 0.432159 1.929589 67 V 0.473980 1.814288 68 V 0.477971 1.842656 69 V 0.491400 1.616026 70 V 0.508305 2.036370 71 V 0.523167 2.095536 72 V 0.546531 2.522593 73 V 0.547872 1.755763 74 V 0.548668 2.108112 75 V 0.568906 2.371552 76 V 0.579346 2.171906 77 V 0.607435 2.323822 78 V 0.613355 1.950983 79 V 0.618226 1.942442 80 V 0.636306 2.358906 81 V 0.663090 2.521668 82 V 0.678634 2.532041 83 V 0.712831 2.399506 84 V 0.722928 2.418491 85 V 0.740942 2.512545 86 V 0.751900 2.579577 87 V 0.775362 2.174550 88 V 0.795749 2.393711 89 V 0.798774 2.614826 90 V 0.810704 2.533068 91 V 0.828475 2.500812 92 V 0.842101 2.285759 93 V 0.854433 2.766062 94 V 0.864506 2.706413 95 V 0.880607 2.597094 96 V 0.884451 2.489191 97 V 0.885197 2.710979 98 V 0.887089 2.868312 99 V 0.898055 2.577248 100 V 0.913848 2.700563 101 V 0.937167 2.656026 102 V 0.940301 2.589400 103 V 0.951234 2.714946 104 V 1.007937 2.256273 105 V 1.014391 2.336253 106 V 1.022953 2.836219 107 V 1.027245 2.464986 108 V 1.092087 3.076117 109 V 1.099203 2.654223 110 V 1.114143 2.823506 111 V 1.149209 2.616008 112 V 1.151866 2.999925 113 V 1.189457 2.470874 114 V 1.204053 2.548136 115 V 1.251268 2.394754 116 V 1.264393 2.522645 117 V 1.367267 2.620164 118 V 1.370453 2.851783 119 V 1.398335 2.557566 120 V 1.427056 2.655207 121 V 1.432162 2.569739 122 V 1.438598 2.643791 123 V 1.475739 2.604532 124 V 1.492043 2.727383 125 V 1.526425 2.731799 126 V 1.585291 2.729113 127 V 1.639986 2.848141 128 V 1.661090 2.867835 129 V 1.720440 2.847395 130 V 1.723417 2.956385 131 V 1.758452 2.890040 132 V 1.770893 3.084049 133 V 1.794191 3.089686 134 V 1.860009 3.080345 135 V 1.877779 3.223066 136 V 1.885340 3.369060 137 V 1.908421 3.243927 138 V 1.935617 3.247703 139 V 1.958247 3.419486 140 V 1.976519 3.549602 141 V 1.978376 3.699663 142 V 1.981017 3.551349 143 V 2.000537 3.502459 144 V 2.019367 3.666412 145 V 2.041596 3.521319 146 V 2.088897 3.490914 147 V 2.120237 3.689753 148 V 2.140823 3.517913 149 V 2.160204 3.640602 150 V 2.230119 3.505975 151 V 2.254877 3.549638 152 V 2.262029 3.557640 153 V 2.279899 3.600182 154 V 2.291935 3.680161 155 V 2.309607 3.817550 156 V 2.318547 3.601908 157 V 2.371175 3.779161 158 V 2.401508 3.844965 159 V 2.434361 3.875102 160 V 2.448088 3.771396 161 V 2.451440 3.854186 162 V 2.484077 3.927506 163 V 2.522255 3.909256 164 V 2.545382 4.007341 165 V 2.598900 4.362539 166 V 2.627403 4.427860 167 V 2.645180 4.262197 168 V 2.675688 4.223221 169 V 2.692960 4.304454 170 V 2.694418 4.369066 171 V 2.736158 4.291618 172 V 2.765922 4.303040 173 V 2.803895 4.577655 174 V 2.866863 4.485889 175 V 2.879946 4.651913 176 V 2.944564 4.768115 177 V 3.105765 4.916555 178 V 3.131189 4.838732 179 V 4.006228 10.862486 180 V 4.105772 10.794557 181 V 4.127667 10.147712 182 V 4.252020 10.394637 183 V 4.268090 10.250194 184 V 4.362067 10.479363 185 V 4.370179 10.258844 186 V 4.448579 10.340576 187 V 4.489350 10.367748 188 V 4.649656 10.705344 189 V 4.874520 11.552615 Total kinetic energy from orbitals= 4.958567200069D+02 Exact polarizability: 121.187 0.000 96.577 -6.401 0.000 86.090 Approx polarizability: 204.011 0.003 180.117 -8.211 0.002 127.240 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 --- -528.8236 -6.6009 -0.0006 -0.0004 0.0006 1.2424 Low frequencies --- 12.4806 98.5289 123.3213 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5985147 5.1133628 9.0065030 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 -- -528.8236 98.5241 123.3177 Red. masses -- 6.9480 4.2689 2.4724 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4123 0.0098 10.1054 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 -0.01 -0.01 0.00 0.03 3 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 4 6 0.01 -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 -0.02 0.00 0.03 13 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 14 1 -0.03 -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 0.02 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 0.10 0.07 0.10 0.02 0.06 -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 -0.18 0.00 0.11 0.00 0.63 23 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.1385 173.0582 200.0909 Red. masses -- 4.5145 4.0365 1.8498 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4429 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 0.00 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 0.00 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 0.21 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 0.01 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 -0.16 0.00 0.00 0.00 22 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 23 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.2578 278.3708 369.6603 Red. masses -- 6.9579 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3913 0.2552 0.6304 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 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8263 539.4788 592.9163 Red. masses -- 4.7175 4.0280 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5670 0.8390 0.0386 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 0.06 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 0.24 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 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 595.6408 707.3951 745.7546 Red. masses -- 5.4318 1.2350 5.6445 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8944 31.5985 1.8726 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 0.14 -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 0.01 0.00 -0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 23 1 0.02 0.00 -0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 16 17 18 A A A Frequencies -- 782.8958 811.9929 834.9220 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7266 0.0033 19.2694 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 0.02 -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 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.08 0.00 23 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.06 0.00 19 20 21 A A A Frequencies -- 840.1796 855.6463 875.8237 Red. masses -- 2.2464 1.4310 3.2616 Frc consts -- 0.9343 0.6173 1.4740 IR Inten -- 0.0201 0.2015 20.3570 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 -0.14 -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 0.18 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 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8039 948.6775 961.8723 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6123 48.4213 1.5857 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 -0.24 -0.10 -0.20 6 1 0.22 0.24 -0.07 0.22 0.03 0.11 -0.24 0.10 -0.20 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 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 23 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 25 26 27 A A A Frequencies -- 962.4932 1007.0720 1012.0959 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9708 19.6716 7.3886 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 -0.51 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 0.13 -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 0.00 -0.02 0.49 0.00 0.33 13 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 14 1 0.02 0.06 0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 15 1 0.06 0.08 -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 0.17 0.02 0.01 0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 -0.16 0.02 -0.01 0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 22 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 23 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2368 1053.6324 1071.1425 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1898 5.9466 96.9542 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 -0.13 -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 0.09 -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 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 23 1 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 31 32 33 A A A Frequencies -- 1095.3051 1111.4546 1158.1942 Red. masses -- 3.1549 1.7231 1.4830 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6397 0.6254 6.9894 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 0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 23 1 0.00 0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5430 1184.7825 1206.1938 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0200 0.0017 208.2301 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 0.02 0.00 -0.01 -0.04 0.04 0.05 -0.01 0.01 0.00 3 6 0.02 0.00 -0.01 0.04 0.04 -0.05 -0.01 -0.01 0.00 4 6 -0.01 -0.02 0.01 -0.02 -0.03 0.02 0.00 -0.01 0.00 5 1 -0.17 0.38 0.15 0.16 -0.36 -0.15 -0.10 0.23 0.09 6 1 -0.17 -0.38 0.15 -0.16 -0.36 0.15 -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 0.01 -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 0.00 -0.01 -0.31 -0.31 0.18 11 1 0.18 0.02 -0.37 0.29 0.05 -0.46 0.10 0.00 -0.18 12 1 0.18 -0.02 -0.37 -0.29 0.05 0.46 0.10 0.00 -0.18 13 6 -0.01 0.02 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 14 1 -0.06 0.28 0.19 -0.01 0.06 0.04 0.02 -0.01 -0.02 15 1 0.02 -0.03 -0.05 -0.01 0.10 0.05 -0.07 0.27 0.20 16 6 -0.01 -0.02 0.00 0.01 0.01 -0.01 0.02 0.00 -0.01 17 1 -0.06 -0.28 0.19 0.01 0.06 -0.04 0.02 0.01 -0.02 18 1 0.02 0.03 -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 0.04 0.00 -0.06 0.00 -0.02 0.00 -0.09 0.00 0.09 23 1 -0.05 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.03 37 38 39 A A A Frequencies -- 1208.1232 1236.3033 1298.8962 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0165 22.2959 3.1958 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 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2812 1318.7107 1371.3558 Red. masses -- 1.2656 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 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 -0.17 -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 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 23 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 43 44 45 A A A Frequencies -- 1403.4389 1453.8209 1464.5504 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0480 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.03 -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 -0.64 0.00 23 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 -0.70 0.00 46 47 48 A A A Frequencies -- 1482.8110 1521.1455 1540.2818 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8111 IR Inten -- 17.0280 1.3329 6.2116 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 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 -0.08 23 1 -0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 -0.02 49 50 51 A A A Frequencies -- 1559.5833 1583.0498 1601.7084 Red. masses -- 2.9907 1.0960 3.6474 Frc consts -- 4.2859 1.6183 5.5132 IR Inten -- 8.0779 7.1252 1.9659 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 -0.16 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 -0.45 -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 -0.09 0.22 -0.04 -0.03 0.03 0.11 0.07 -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 0.06 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 0.00 0.00 -0.04 -0.09 0.00 0.68 0.00 0.00 0.00 23 1 0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4216 3020.9013 3036.3443 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5769 106.6605 72.4723 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 0.52 0.00 0.11 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 -0.82 0.01 0.00 0.05 55 56 57 A A A Frequencies -- 3061.2005 3069.1151 3087.3839 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1576 6.0495 6.1418 IR Inten -- 86.5106 7.6577 35.9207 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 0.25 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 -0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 23 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 58 59 60 A A A Frequencies -- 3153.4894 3159.2483 3171.8841 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9269 5.7942 49.5535 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 -- 3185.8105 3290.9064 3307.6451 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7716 0.0858 1.5881 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 -0.18 -0.43 0.53 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 0.43 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 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - 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 -- 944.858771782.026771902.35948 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 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.3 (Joules/Mol) 121.69916 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.75 177.43 194.43 248.99 287.89 (Kelvin) 351.43 400.51 531.86 730.65 776.19 853.07 856.99 1017.78 1072.97 1126.41 1168.28 1201.27 1208.83 1231.08 1260.11 1330.58 1364.93 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.13 1575.90 1599.13 1666.38 1704.29 1704.64 1735.44 1738.22 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.40 4368.62 4404.38 4415.77 4442.05 4537.16 4545.45 4563.63 4583.67 4734.87 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159505 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.077 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.559 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.048 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 0.429376D-73 -73.367162 -168.934133 Total V=0 0.689978D+16 15.838835 36.470266 Vib (Bot) 0.909129D-87 -87.041374 -200.420171 Vib (Bot) 1 0.208361D+01 0.318817 0.734102 Vib (Bot) 2 0.165587D+01 0.219027 0.504328 Vib (Bot) 3 0.150659D+01 0.177994 0.409847 Vib (Bot) 4 0.116333D+01 0.065702 0.151284 Vib (Bot) 5 0.996489D+00 -0.001527 -0.003517 Vib (Bot) 6 0.801193D+00 -0.096263 -0.221653 Vib (Bot) 7 0.691260D+00 -0.160358 -0.369239 Vib (Bot) 8 0.492618D+00 -0.307490 -0.708022 Vib (Bot) 9 0.321386D+00 -0.492974 -1.135114 Vib (Bot) 10 0.293826D+00 -0.531909 -1.224766 Vib (Bot) 11 0.253673D+00 -0.595726 -1.371711 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379077 Vib (V=0) 0.146091D+03 2.164623 4.984228 Vib (V=0) 1 0.264276D+01 0.422058 0.971825 Vib (V=0) 2 0.222972D+01 0.348249 0.801874 Vib (V=0) 3 0.208739D+01 0.319603 0.735914 Vib (V=0) 4 0.176623D+01 0.247046 0.568845 Vib (V=0) 5 0.161489D+01 0.208144 0.479270 Vib (V=0) 6 0.144441D+01 0.159690 0.367701 Vib (V=0) 7 0.135314D+01 0.131341 0.302425 Vib (V=0) 8 0.120191D+01 0.079871 0.183909 Vib (V=0) 9 0.109438D+01 0.039169 0.090189 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640668D+06 5.806633 13.370267 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002133 0.000000872 0.000000457 2 6 0.000002733 -0.000000186 -0.000000070 3 6 -0.000002430 -0.000003792 -0.000001723 4 6 0.000003039 0.000001123 0.000004155 5 1 0.000000392 0.000000007 -0.000000777 6 1 0.000000889 -0.000000045 -0.000000631 7 6 -0.000006628 -0.000002941 0.000000539 8 1 -0.000000668 -0.000000652 -0.000000662 9 6 0.000000916 0.000002365 -0.000001197 10 1 -0.000001241 -0.000000232 0.000000611 11 1 0.000001086 -0.000000259 -0.000001709 12 1 -0.000000911 0.000000339 -0.000001403 13 6 0.000000327 0.000000834 -0.000000421 14 1 0.000000498 0.000001035 0.000001751 15 1 -0.000000951 0.000000596 0.000000295 16 6 -0.000000055 -0.000000013 0.000003404 17 1 -0.000000134 -0.000001027 -0.000001828 18 1 0.000000734 -0.000000396 0.000001163 19 8 0.000002280 -0.000001734 -0.000000852 20 8 0.000001055 0.000002288 0.000001385 21 6 0.000002450 0.000001015 -0.000000087 22 1 -0.000000697 0.000000445 -0.000000207 23 1 -0.000000550 0.000000358 -0.000002192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006628 RMS 0.000001668 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004226 RMS 0.000000748 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 --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32286 Eigenvalues --- 0.32448 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41331 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56540 0.56535 -0.16959 0.16958 0.14496 D67 D56 D54 R13 D3 1 -0.14494 -0.11839 0.11837 -0.11436 -0.11054 Angle between quadratic step and forces= 75.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007070 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37573 0.00000 0.00000 0.00017 0.00017 4.37589 R5 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R8 4.37603 0.00000 0.00000 -0.00012 -0.00012 4.37590 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R15 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R18 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 4.44114 0.00000 0.00000 0.00002 0.00002 4.44116 R21 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R22 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44144 0.00000 0.00000 -0.00028 -0.00028 4.44116 R24 2.69178 0.00000 0.00000 0.00001 0.00001 2.69179 R25 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 2.06740 0.00000 0.00000 0.00001 0.00001 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 1.72738 0.00000 0.00000 -0.00005 -0.00005 1.72734 A5 2.08083 0.00000 0.00000 -0.00001 -0.00001 2.08081 A6 2.09874 0.00000 0.00000 0.00003 0.00003 2.09878 A7 1.73922 0.00000 0.00000 0.00001 0.00001 1.73924 A8 1.63583 0.00000 0.00000 -0.00004 -0.00004 1.63579 A9 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A10 1.72734 0.00000 0.00000 -0.00001 -0.00001 1.72733 A11 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A12 2.09880 0.00000 0.00000 -0.00002 -0.00002 2.09878 A13 1.73931 0.00000 0.00000 -0.00007 -0.00007 1.73924 A14 1.63569 0.00000 0.00000 0.00009 0.00009 1.63578 A15 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A16 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A19 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A20 1.86431 0.00000 0.00000 -0.00002 -0.00002 1.86430 A21 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A22 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A23 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A25 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A26 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A27 1.86555 0.00000 0.00000 0.00002 0.00002 1.86557 A28 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A29 1.90227 0.00000 0.00000 0.00000 0.00000 1.90228 A30 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A31 1.91097 0.00000 0.00000 0.00002 0.00002 1.91100 A32 1.87949 0.00000 0.00000 -0.00003 -0.00003 1.87947 A33 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A34 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A35 1.94892 0.00000 0.00000 0.00000 0.00000 1.94893 A36 1.90729 0.00000 0.00000 0.00000 0.00000 1.90728 A37 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15568 A38 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A39 1.91102 0.00000 0.00000 -0.00003 -0.00003 1.91100 A40 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A41 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A42 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A43 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A44 2.15565 0.00000 0.00000 0.00003 0.00003 2.15568 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A52 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05548 0.00000 0.00000 0.00005 0.00005 1.05553 A54 1.82380 0.00000 0.00000 0.00018 0.00018 1.82398 A55 1.82391 0.00000 0.00000 0.00007 0.00007 1.82398 D1 -1.13886 0.00000 0.00000 0.00003 0.00003 -1.13883 D2 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D3 0.60097 0.00000 0.00000 -0.00004 -0.00004 0.60093 D4 1.75994 0.00000 0.00000 -0.00001 -0.00001 1.75993 D5 -0.09754 0.00000 0.00000 0.00001 0.00001 -0.09754 D6 -2.78342 0.00000 0.00000 -0.00008 -0.00008 -2.78350 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.90009 0.00000 0.00000 -0.00007 -0.00007 2.90002 D9 -2.90005 0.00000 0.00000 0.00003 0.00003 -2.90002 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -1.25620 0.00000 0.00000 -0.00001 -0.00001 -1.25621 D12 0.98653 0.00000 0.00000 -0.00001 -0.00001 0.98652 D13 3.02080 0.00000 0.00000 0.00000 0.00000 3.02080 D14 0.87106 0.00000 0.00000 -0.00004 -0.00004 0.87103 D15 3.11380 0.00000 0.00000 -0.00004 -0.00004 3.11376 D16 -1.13512 0.00000 0.00000 -0.00003 -0.00003 -1.13514 D17 2.90774 0.00000 0.00000 -0.00003 -0.00003 2.90771 D18 -1.13271 0.00000 0.00000 -0.00003 -0.00003 -1.13274 D19 0.90156 0.00000 0.00000 -0.00002 -0.00002 0.90154 D20 -0.56936 0.00000 0.00000 0.00015 0.00015 -0.56921 D21 -2.75020 0.00000 0.00000 0.00016 0.00016 -2.75004 D22 1.53581 0.00000 0.00000 0.00016 0.00016 1.53597 D23 1.22211 0.00000 0.00000 0.00008 0.00008 1.22219 D24 -0.95873 0.00000 0.00000 0.00009 0.00009 -0.95864 D25 -2.95591 0.00000 0.00000 0.00009 0.00009 -2.95582 D26 3.01193 0.00000 0.00000 0.00007 0.00007 3.01200 D27 0.83109 0.00000 0.00000 0.00008 0.00008 0.83118 D28 -1.16609 0.00000 0.00000 0.00009 0.00009 -1.16600 D29 1.13876 0.00000 0.00000 0.00007 0.00007 1.13883 D30 -1.76006 0.00000 0.00000 0.00013 0.00013 -1.75993 D31 2.99631 0.00000 0.00000 -0.00002 -0.00002 2.99630 D32 0.09750 0.00000 0.00000 0.00004 0.00004 0.09753 D33 -0.60089 0.00000 0.00000 -0.00003 -0.00003 -0.60092 D34 2.78348 0.00000 0.00000 0.00002 0.00002 2.78350 D35 -0.98648 0.00000 0.00000 -0.00004 -0.00004 -0.98652 D36 1.25627 0.00000 0.00000 -0.00005 -0.00005 1.25622 D37 -3.02074 0.00000 0.00000 -0.00006 -0.00006 -3.02080 D38 -3.11374 0.00000 0.00000 -0.00002 -0.00002 -3.11376 D39 -0.87100 0.00000 0.00000 -0.00003 -0.00003 -0.87103 D40 1.13519 0.00000 0.00000 -0.00004 -0.00004 1.13514 D41 1.13278 0.00000 0.00000 -0.00004 -0.00004 1.13274 D42 -2.90766 0.00000 0.00000 -0.00005 -0.00005 -2.90771 D43 -0.90148 0.00000 0.00000 -0.00006 -0.00006 -0.90154 D44 2.74987 0.00000 0.00000 0.00016 0.00016 2.75003 D45 -1.53614 0.00000 0.00000 0.00016 0.00016 -1.53598 D46 0.56906 0.00000 0.00000 0.00014 0.00014 0.56921 D47 0.95852 0.00000 0.00000 0.00012 0.00012 0.95864 D48 2.95570 0.00000 0.00000 0.00012 0.00012 2.95582 D49 -1.22228 0.00000 0.00000 0.00009 0.00009 -1.22219 D50 -0.83132 0.00000 0.00000 0.00015 0.00015 -0.83118 D51 1.16585 0.00000 0.00000 0.00015 0.00015 1.16600 D52 -3.01213 0.00000 0.00000 0.00013 0.00013 -3.01200 D53 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D54 -1.76582 0.00000 0.00000 0.00004 0.00004 -1.76578 D55 2.00970 0.00000 0.00000 0.00005 0.00005 2.00976 D56 1.76584 0.00000 0.00000 -0.00006 -0.00006 1.76578 D57 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D58 -2.50762 0.00000 0.00000 -0.00002 -0.00002 -2.50764 D59 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D60 2.50767 0.00000 0.00000 -0.00002 -0.00002 2.50765 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.91009 0.00000 0.00000 0.00009 0.00009 -1.91001 D63 2.69568 0.00000 0.00000 0.00012 0.00012 2.69580 D64 0.09883 0.00000 0.00000 0.00010 0.00010 0.09893 D65 1.91007 0.00000 0.00000 -0.00006 -0.00006 1.91001 D66 -0.09883 0.00000 0.00000 -0.00009 -0.00009 -0.09893 D67 -2.69572 0.00000 0.00000 -0.00008 -0.00008 -2.69580 D68 -1.77143 0.00000 0.00000 0.00018 0.00018 -1.77124 D69 2.49203 0.00000 0.00000 0.00020 0.00020 2.49223 D70 0.42011 0.00000 0.00000 0.00021 0.00021 0.42031 D71 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D72 2.16021 0.00000 0.00000 -0.00022 -0.00022 2.15999 D73 -2.08896 0.00000 0.00000 -0.00021 -0.00021 -2.08918 D74 -2.15977 0.00000 0.00000 -0.00022 -0.00022 -2.15999 D75 0.00026 0.00000 0.00000 -0.00025 -0.00025 0.00000 D76 2.03426 0.00000 0.00000 -0.00025 -0.00025 2.03401 D77 2.08941 0.00000 0.00000 -0.00022 -0.00022 2.08919 D78 -2.03376 0.00000 0.00000 -0.00025 -0.00025 -2.03401 D79 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D80 -0.45431 0.00000 0.00000 -0.00012 -0.00012 -0.45443 D81 1.26790 0.00000 0.00000 -0.00013 -0.00013 1.26777 D82 1.77114 0.00000 0.00000 0.00010 0.00010 1.77124 D83 -0.42044 0.00000 0.00000 0.00012 0.00012 -0.42032 D84 -2.49235 0.00000 0.00000 0.00012 0.00012 -2.49224 D85 0.45445 0.00000 0.00000 -0.00002 -0.00002 0.45443 D86 -1.26757 0.00000 0.00000 -0.00020 -0.00020 -1.26777 D87 -0.15824 0.00000 0.00000 -0.00015 -0.00015 -0.15839 D88 -2.24076 0.00000 0.00000 -0.00016 -0.00016 -2.24092 D89 1.92736 0.00000 0.00000 -0.00016 -0.00016 1.92720 D90 0.15824 0.00000 0.00000 0.00015 0.00015 0.15839 D91 2.24076 0.00000 0.00000 0.00015 0.00015 2.24092 D92 -1.92736 0.00000 0.00000 0.00016 0.00016 -1.92720 D93 -1.57642 0.00000 0.00000 -0.00004 -0.00004 -1.57646 D94 -0.48237 0.00000 0.00000 0.00005 0.00005 -0.48232 D95 0.48236 0.00000 0.00000 -0.00004 -0.00004 0.48232 D96 1.57642 0.00000 0.00000 0.00004 0.00004 1.57646 D97 2.59456 0.00000 0.00000 -0.00004 -0.00004 2.59452 D98 -2.59457 0.00000 0.00000 0.00005 0.00005 -2.59452 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000326 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-1.555322D-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) 2.3155 -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) 2.3157 -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(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -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(14,23) 2.3502 -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(17,23) 2.3503 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4536 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2862 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7792 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9718 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2225 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2492 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6502 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.726 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5325 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9693 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2218 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2521 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6551 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7181 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5328 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4543 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7791 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2857 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4754 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8172 -DE/DX = 0.0 ! ! A21 A(2,7,19) 106.8861 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1115 -DE/DX = 0.0 ! ! A23 A(8,7,19) 114.2776 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9929 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8154 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4735 -DE/DX = 0.0 ! ! A27 A(3,9,20) 106.888 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1129 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9923 -DE/DX = 0.0 ! ! A30 A(10,9,20) 114.2781 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4907 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.687 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7302 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.669 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6652 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2794 -DE/DX = 0.0 ! ! A37 A(13,14,23) 123.5189 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.731 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4935 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.684 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6644 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.279 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6693 -DE/DX = 0.0 ! ! A44 A(16,17,23) 123.5096 -DE/DX = 0.0 ! ! A45 A(7,19,21) 106.8825 -DE/DX = 0.0 ! ! A46 A(9,20,21) 106.8828 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3906 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7873 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.887 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7872 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8871 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0601 -DE/DX = 0.0 ! ! A53 A(14,23,17) 60.4748 -DE/DX = 0.0 ! ! A54 A(14,23,21) 104.4962 -DE/DX = 0.0 ! ! A55 A(17,23,21) 104.5026 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2521 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.678 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4328 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8371 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5889 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.478 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0008 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.163 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1608 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0014 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9751 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5241 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 173.0794 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9082 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4074 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -65.0374 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.6012 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.8996 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 51.6556 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.622 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5747 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.9953 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0217 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9309 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.361 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5709 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6182 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8119 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2461 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8437 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.676 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5862 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4286 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4816 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5209 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9788 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -173.0755 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4041 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9044 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 65.0413 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.9036 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.5967 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -51.651 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5558 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.0144 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6049 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9193 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3491 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0316 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6314 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.7985 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5823 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.001 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1739 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 115.1474 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1753 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0024 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -143.6763 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -115.1484 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 143.6787 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -109.4404 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) 154.4508 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 5.6626 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) 109.4389 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -5.6626 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) -154.4533 -DE/DX = 0.0 ! ! D68 D(3,13,14,23) -101.4952 -DE/DX = 0.0 ! ! D69 D(15,13,14,23) 142.7828 -DE/DX = 0.0 ! ! D70 D(16,13,14,23) 24.0704 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0109 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7711 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.6888 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7456 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0147 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5547 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.7141 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5257 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0144 -DE/DX = 0.0 ! ! D80 D(13,14,23,17) -26.0299 -DE/DX = 0.0 ! ! D81 D(13,14,23,21) 72.6453 -DE/DX = 0.0 ! ! D82 D(2,16,17,23) 101.4787 -DE/DX = 0.0 ! ! D83 D(13,16,17,23) -24.0895 -DE/DX = 0.0 ! ! D84 D(18,16,17,23) -142.8013 -DE/DX = 0.0 ! ! D85 D(16,17,23,14) 26.0379 -DE/DX = 0.0 ! ! D86 D(16,17,23,21) -72.6263 -DE/DX = 0.0 ! ! D87 D(7,19,21,20) -9.0663 -DE/DX = 0.0 ! ! D88 D(7,19,21,22) -128.3861 -DE/DX = 0.0 ! ! D89 D(7,19,21,23) 110.4298 -DE/DX = 0.0 ! ! D90 D(9,20,21,19) 9.0663 -DE/DX = 0.0 ! ! D91 D(9,20,21,22) 128.3862 -DE/DX = 0.0 ! ! D92 D(9,20,21,23) -110.4297 -DE/DX = 0.0 ! ! D93 D(19,21,23,14) -90.3224 -DE/DX = 0.0 ! ! D94 D(19,21,23,17) -27.6377 -DE/DX = 0.0 ! ! D95 D(20,21,23,14) 27.6373 -DE/DX = 0.0 ! ! D96 D(20,21,23,17) 90.322 -DE/DX = 0.0 ! ! D97 D(22,21,23,14) 148.6574 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 11:24:18 2018.