Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6500. 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 10-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity pop=full gfprint integral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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 -2.29572 0.70312 -0.6661 C -2.29544 -0.70416 -0.66563 C -1.38388 -1.35952 0.1431 C -1.38437 1.35939 0.14215 H -2.88596 1.24969 -1.41579 H -2.88555 -1.25148 -1.41489 C 1.42314 1.13944 -0.23783 C 0.29939 0.69924 -1.11051 C 0.29933 -0.69943 -1.11033 C 1.42333 -1.13932 -0.23777 O 2.07316 0.00012 0.2793 O 1.88106 -2.21938 0.09803 O 1.88062 2.21959 0.09802 C -0.96204 -0.76049 1.43929 C -0.96255 0.76129 1.43885 H 0.05123 -1.14523 1.73684 H -1.68086 -1.12901 2.22444 H -1.68195 1.12978 2.22348 H 0.05036 1.14688 1.73651 H -1.21599 -2.44413 0.04004 H -0.09044 -1.35578 -1.89128 H -0.08991 1.35541 -1.89189 H -1.21688 2.44399 0.03844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4073 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3837 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3836 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0996 calculate D2E/DX2 analytically ! ! R6 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.4889 calculate D2E/DX2 analytically ! ! R8 R(3,20) 1.1024 calculate D2E/DX2 analytically ! ! R9 R(4,8) 2.2 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.489 calculate D2E/DX2 analytically ! ! R11 R(4,23) 1.1024 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4894 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.41 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.2202 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.3987 calculate D2E/DX2 analytically ! ! R16 R(8,22) 1.0921 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.4894 calculate D2E/DX2 analytically ! ! R18 R(9,21) 1.0921 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.41 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.2202 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5218 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.124 calculate D2E/DX2 analytically ! ! R23 R(14,17) 1.1265 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.1265 calculate D2E/DX2 analytically ! ! R25 R(15,19) 1.124 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2926 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.8279 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.0666 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2924 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.8277 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.0685 calculate D2E/DX2 analytically ! ! A7 A(2,3,9) 91.6577 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.3264 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 120.7778 calculate D2E/DX2 analytically ! ! A10 A(9,3,14) 99.1203 calculate D2E/DX2 analytically ! ! A11 A(9,3,20) 97.2048 calculate D2E/DX2 analytically ! ! A12 A(14,3,20) 115.7277 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 91.6714 calculate D2E/DX2 analytically ! ! A14 A(1,4,15) 120.3165 calculate D2E/DX2 analytically ! ! A15 A(1,4,23) 120.7829 calculate D2E/DX2 analytically ! ! A16 A(8,4,15) 99.1204 calculate D2E/DX2 analytically ! ! A17 A(8,4,23) 97.2031 calculate D2E/DX2 analytically ! ! A18 A(15,4,23) 115.7281 calculate D2E/DX2 analytically ! ! A19 A(8,7,11) 108.9005 calculate D2E/DX2 analytically ! ! A20 A(8,7,13) 134.8964 calculate D2E/DX2 analytically ! ! A21 A(11,7,13) 116.2008 calculate D2E/DX2 analytically ! ! A22 A(4,8,7) 98.9255 calculate D2E/DX2 analytically ! ! A23 A(4,8,9) 107.4554 calculate D2E/DX2 analytically ! ! A24 A(4,8,22) 87.3794 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 107.1885 calculate D2E/DX2 analytically ! ! A26 A(7,8,22) 120.7045 calculate D2E/DX2 analytically ! ! A27 A(9,8,22) 126.9361 calculate D2E/DX2 analytically ! ! A28 A(3,9,8) 107.4663 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 98.9167 calculate D2E/DX2 analytically ! ! A30 A(3,9,21) 87.3654 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 107.1817 calculate D2E/DX2 analytically ! ! A32 A(8,9,21) 126.9364 calculate D2E/DX2 analytically ! ! A33 A(10,9,21) 120.7173 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 108.9041 calculate D2E/DX2 analytically ! ! A35 A(9,10,12) 134.8926 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 116.201 calculate D2E/DX2 analytically ! ! A37 A(7,11,10) 107.8204 calculate D2E/DX2 analytically ! ! A38 A(3,14,15) 113.7022 calculate D2E/DX2 analytically ! ! A39 A(3,14,16) 110.3748 calculate D2E/DX2 analytically ! ! A40 A(3,14,17) 107.1192 calculate D2E/DX2 analytically ! ! A41 A(15,14,16) 110.0412 calculate D2E/DX2 analytically ! ! A42 A(15,14,17) 109.0945 calculate D2E/DX2 analytically ! ! A43 A(16,14,17) 106.1864 calculate D2E/DX2 analytically ! ! A44 A(4,15,14) 113.705 calculate D2E/DX2 analytically ! ! A45 A(4,15,18) 107.1134 calculate D2E/DX2 analytically ! ! A46 A(4,15,19) 110.3733 calculate D2E/DX2 analytically ! ! A47 A(14,15,18) 109.0949 calculate D2E/DX2 analytically ! ! A48 A(14,15,19) 110.0406 calculate D2E/DX2 analytically ! ! A49 A(18,15,19) 106.1911 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0033 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -169.795 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 169.7916 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0067 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 69.1092 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,15) -32.4723 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,23) 168.5131 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -100.5471 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,15) 157.8714 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,23) -1.1431 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,9) -69.1141 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) 32.4604 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) -168.511 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,9) 100.552 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,14) -157.8735 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,20) 1.1551 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,8) 59.6083 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,10) 170.8828 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,21) -68.4281 calculate D2E/DX2 analytically ! ! D20 D(14,3,9,8) -61.4728 calculate D2E/DX2 analytically ! ! D21 D(14,3,9,10) 49.8017 calculate D2E/DX2 analytically ! ! D22 D(14,3,9,21) 170.4908 calculate D2E/DX2 analytically ! ! D23 D(20,3,9,8) -179.0824 calculate D2E/DX2 analytically ! ! D24 D(20,3,9,10) -67.8079 calculate D2E/DX2 analytically ! ! D25 D(20,3,9,21) 52.8812 calculate D2E/DX2 analytically ! ! D26 D(2,3,14,15) -31.0645 calculate D2E/DX2 analytically ! ! D27 D(2,3,14,16) -155.279 calculate D2E/DX2 analytically ! ! D28 D(2,3,14,17) 89.5357 calculate D2E/DX2 analytically ! ! D29 D(9,3,14,15) 66.281 calculate D2E/DX2 analytically ! ! D30 D(9,3,14,16) -57.9335 calculate D2E/DX2 analytically ! ! D31 D(9,3,14,17) -173.1187 calculate D2E/DX2 analytically ! ! D32 D(20,3,14,15) 168.8935 calculate D2E/DX2 analytically ! ! D33 D(20,3,14,16) 44.679 calculate D2E/DX2 analytically ! ! D34 D(20,3,14,17) -70.5063 calculate D2E/DX2 analytically ! ! D35 D(1,4,8,7) -170.8494 calculate D2E/DX2 analytically ! ! D36 D(1,4,8,9) -59.5671 calculate D2E/DX2 analytically ! ! D37 D(1,4,8,22) 68.472 calculate D2E/DX2 analytically ! ! D38 D(15,4,8,7) -49.7756 calculate D2E/DX2 analytically ! ! D39 D(15,4,8,9) 61.5066 calculate D2E/DX2 analytically ! ! D40 D(15,4,8,22) -170.4542 calculate D2E/DX2 analytically ! ! D41 D(23,4,8,7) 67.8341 calculate D2E/DX2 analytically ! ! D42 D(23,4,8,9) 179.1164 calculate D2E/DX2 analytically ! ! D43 D(23,4,8,22) -52.8445 calculate D2E/DX2 analytically ! ! D44 D(1,4,15,14) 31.0945 calculate D2E/DX2 analytically ! ! D45 D(1,4,15,18) -89.504 calculate D2E/DX2 analytically ! ! D46 D(1,4,15,19) 155.3092 calculate D2E/DX2 analytically ! ! D47 D(8,4,15,14) -66.2649 calculate D2E/DX2 analytically ! ! D48 D(8,4,15,18) 173.1365 calculate D2E/DX2 analytically ! ! D49 D(8,4,15,19) 57.9497 calculate D2E/DX2 analytically ! ! D50 D(23,4,15,14) -168.8757 calculate D2E/DX2 analytically ! ! D51 D(23,4,15,18) 70.5257 calculate D2E/DX2 analytically ! ! D52 D(23,4,15,19) -44.6611 calculate D2E/DX2 analytically ! ! D53 D(11,7,8,4) 111.0837 calculate D2E/DX2 analytically ! ! D54 D(11,7,8,9) -0.4111 calculate D2E/DX2 analytically ! ! D55 D(11,7,8,22) -156.6561 calculate D2E/DX2 analytically ! ! D56 D(13,7,8,4) -69.5136 calculate D2E/DX2 analytically ! ! D57 D(13,7,8,9) 178.9916 calculate D2E/DX2 analytically ! ! D58 D(13,7,8,22) 22.7466 calculate D2E/DX2 analytically ! ! D59 D(8,7,11,10) 0.682 calculate D2E/DX2 analytically ! ! D60 D(13,7,11,10) -178.8464 calculate D2E/DX2 analytically ! ! D61 D(4,8,9,3) -0.0227 calculate D2E/DX2 analytically ! ! D62 D(4,8,9,10) -105.5306 calculate D2E/DX2 analytically ! ! D63 D(4,8,9,21) 100.1301 calculate D2E/DX2 analytically ! ! D64 D(7,8,9,3) 105.4935 calculate D2E/DX2 analytically ! ! D65 D(7,8,9,10) -0.0144 calculate D2E/DX2 analytically ! ! D66 D(7,8,9,21) -154.3538 calculate D2E/DX2 analytically ! ! D67 D(22,8,9,3) -100.185 calculate D2E/DX2 analytically ! ! D68 D(22,8,9,10) 154.3071 calculate D2E/DX2 analytically ! ! D69 D(22,8,9,21) -0.0322 calculate D2E/DX2 analytically ! ! D70 D(3,9,10,11) -111.0657 calculate D2E/DX2 analytically ! ! D71 D(3,9,10,12) 69.5299 calculate D2E/DX2 analytically ! ! D72 D(8,9,10,11) 0.4355 calculate D2E/DX2 analytically ! ! D73 D(8,9,10,12) -178.9689 calculate D2E/DX2 analytically ! ! D74 D(21,9,10,11) 156.6935 calculate D2E/DX2 analytically ! ! D75 D(21,9,10,12) -22.7108 calculate D2E/DX2 analytically ! ! D76 D(9,10,11,7) -0.691 calculate D2E/DX2 analytically ! ! D77 D(12,10,11,7) 178.8387 calculate D2E/DX2 analytically ! ! D78 D(3,14,15,4) -0.0191 calculate D2E/DX2 analytically ! ! D79 D(3,14,15,18) 119.4591 calculate D2E/DX2 analytically ! ! D80 D(3,14,15,19) -124.4132 calculate D2E/DX2 analytically ! ! D81 D(16,14,15,4) 124.3754 calculate D2E/DX2 analytically ! ! D82 D(16,14,15,18) -116.1464 calculate D2E/DX2 analytically ! ! D83 D(16,14,15,19) -0.0187 calculate D2E/DX2 analytically ! ! D84 D(17,14,15,4) -119.5025 calculate D2E/DX2 analytically ! ! D85 D(17,14,15,18) -0.0243 calculate D2E/DX2 analytically ! ! D86 D(17,14,15,19) 116.1034 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -2.295718 0.703116 -0.666104 2 6 0 -2.295436 -0.704164 -0.665633 3 6 0 -1.383879 -1.359521 0.143102 4 6 0 -1.384373 1.359388 0.142146 5 1 0 -2.885961 1.249695 -1.415790 6 1 0 -2.885549 -1.251477 -1.414888 7 6 0 1.423144 1.139441 -0.237831 8 6 0 0.299386 0.699236 -1.110514 9 6 0 0.299334 -0.699433 -1.110326 10 6 0 1.423331 -1.139324 -0.237766 11 8 0 2.073163 0.000121 0.279305 12 8 0 1.881065 -2.219379 0.098027 13 8 0 1.880617 2.219585 0.098025 14 6 0 -0.962039 -0.760486 1.439286 15 6 0 -0.962552 0.761287 1.438848 16 1 0 0.051231 -1.145234 1.736839 17 1 0 -1.680864 -1.129007 2.224441 18 1 0 -1.681954 1.129784 2.223481 19 1 0 0.050364 1.146878 1.736510 20 1 0 -1.215987 -2.444129 0.040037 21 1 0 -0.090438 -1.355776 -1.891285 22 1 0 -0.089906 1.355407 -1.891886 23 1 0 -1.216885 2.443994 0.038440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407280 0.000000 3 C 2.395984 1.383648 0.000000 4 C 1.383658 2.395994 2.718909 0.000000 5 H 1.099620 2.174630 3.390340 2.166556 0.000000 6 H 2.174629 1.099622 2.166568 3.390354 2.501172 7 C 3.768784 4.172497 3.777473 2.841639 4.468572 8 C 2.632885 2.983379 2.939969 2.200000 3.246943 9 C 2.983081 2.632604 2.200000 2.939778 3.746800 10 C 4.172456 3.768510 2.841474 3.777711 5.066079 11 O 4.524944 4.524774 3.717299 3.717657 5.387735 12 O 5.154647 4.508016 3.376573 4.844853 6.086924 13 O 4.508364 5.154697 4.844478 3.376692 5.094369 14 C 2.890242 2.492349 1.488921 2.520873 3.986698 15 C 2.492295 2.890150 2.520774 1.488991 3.476636 16 H 3.833889 3.387220 2.155332 3.298051 4.929691 17 H 3.477064 2.985083 2.115020 3.258216 4.512401 18 H 2.984703 3.476594 3.257831 2.115001 3.835141 19 H 3.387267 3.833983 3.298187 2.155371 4.309242 20 H 3.401412 2.165793 1.102354 3.808612 4.307270 21 H 3.256281 2.605539 2.410753 3.630595 3.850912 22 H 2.606460 3.257283 3.631305 2.411006 2.838269 23 H 2.165853 3.401454 3.808618 1.102351 2.515343 6 7 8 9 10 6 H 0.000000 7 C 5.066240 0.000000 8 C 3.747231 1.489358 0.000000 9 C 3.246688 2.325007 1.398670 0.000000 10 C 4.468181 2.278765 2.324918 1.489374 0.000000 11 O 5.387542 1.409966 2.359373 2.359432 1.409956 12 O 5.093756 3.406488 3.532788 2.504441 1.220162 13 O 6.087160 1.220161 2.504460 3.532880 3.406484 14 C 3.476675 3.480164 3.197415 2.845226 2.940411 15 C 3.986595 2.940374 2.845274 3.197553 3.480775 16 H 4.309216 3.316806 3.401627 2.892515 2.404529 17 H 3.835489 4.565468 4.287865 3.902100 3.962145 18 H 4.511848 3.962295 3.902127 4.287867 4.566112 19 H 4.929807 2.404704 2.892739 3.402253 3.318060 20 H 2.515285 4.459170 3.674353 2.581375 2.957312 21 H 2.837336 3.354243 2.232631 1.092064 2.252215 22 H 3.852141 2.252079 1.092085 2.232647 3.354054 23 H 4.307332 2.957691 2.581347 3.674196 4.459507 11 12 13 14 15 11 O 0.000000 12 O 2.235160 0.000000 13 O 2.235164 4.438964 0.000000 14 C 3.337144 3.465629 4.331339 0.000000 15 C 3.337586 4.332243 3.465264 1.521773 0.000000 16 H 2.743073 2.681003 4.165858 1.123960 2.179766 17 H 4.376208 4.289275 5.330935 1.126492 2.169410 18 H 4.376855 5.331936 4.289189 2.169414 1.126489 19 H 2.744124 4.167466 2.680515 2.179757 1.123958 20 H 4.104889 3.105738 5.598442 2.203870 3.506508 21 H 3.351280 2.930869 4.541543 3.493818 4.041326 22 H 3.351080 4.541318 2.930787 4.041575 3.494035 23 H 4.105478 5.598918 3.106192 3.506566 2.203935 16 17 18 19 20 16 H 0.000000 17 H 1.799492 0.000000 18 H 2.901113 2.258792 0.000000 19 H 2.292113 2.900841 1.799543 0.000000 20 H 2.484372 2.591771 4.213954 4.168573 0.000000 21 H 3.636987 4.418153 5.063815 4.409534 2.486238 22 H 4.409169 5.064347 4.418344 3.637089 4.408725 23 H 4.168362 4.214287 2.591880 2.484325 4.888124 21 22 23 21 H 0.000000 22 H 2.711182 0.000000 23 H 4.408057 2.486214 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.295718 0.703116 -0.666104 2 6 0 -2.295436 -0.704164 -0.665633 3 6 0 -1.383879 -1.359521 0.143102 4 6 0 -1.384373 1.359388 0.142146 5 1 0 -2.885961 1.249695 -1.415790 6 1 0 -2.885549 -1.251477 -1.414888 7 6 0 1.423144 1.139441 -0.237831 8 6 0 0.299386 0.699236 -1.110514 9 6 0 0.299333 -0.699433 -1.110326 10 6 0 1.423331 -1.139324 -0.237766 11 8 0 2.073163 0.000121 0.279305 12 8 0 1.881065 -2.219379 0.098027 13 8 0 1.880617 2.219585 0.098025 14 6 0 -0.962039 -0.760486 1.439286 15 6 0 -0.962552 0.761287 1.438848 16 1 0 0.051231 -1.145234 1.736839 17 1 0 -1.680864 -1.129007 2.224441 18 1 0 -1.681954 1.129784 2.223481 19 1 0 0.050364 1.146878 1.736510 20 1 0 -1.215987 -2.444129 0.040037 21 1 0 -0.090438 -1.355776 -1.891285 22 1 0 -0.089906 1.355407 -1.891886 23 1 0 -1.216885 2.443994 0.038440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167514 0.8824143 0.6767029 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.338278699329 1.328697029753 -1.258753493513 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -4.337745093480 -1.330676516869 -1.257864849799 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.615151893774 -2.569122859665 0.270422889870 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.616085898413 2.568870946311 0.268616595145 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -5.453676398278 2.361580476482 -2.675455304986 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -5.452896936042 -2.364949217916 -2.673750772015 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 2.689352610176 2.153231322509 -0.449434737814 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 0.565757808442 1.321365353049 -2.098566740920 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 27 - 30 0.565658337116 -1.321737027960 -2.098212001531 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 31 - 34 2.689706467678 -2.153010014059 -0.449313020554 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 35 - 38 3.917710032058 0.000228225329 0.527809239450 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 39 - 42 3.554697446401 -4.194017661024 0.185244977313 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 43 - 46 3.553852008482 4.194407894617 0.185240309690 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 47 - 50 -1.817990862879 -1.437109536167 2.719856820431 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 51 - 54 -1.818960239890 1.438624500176 2.719028005446 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 55 - 55 0.096813127379 -2.164179338637 3.282149631175 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 56 - 56 -3.176371869834 -2.133514814147 4.203584024201 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 57 - 57 -3.178431753137 2.134981945222 4.201769773729 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 58 - 58 0.095173556870 2.167285911172 3.281527476640 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 59 - 59 -2.297882482209 -4.618734581691 0.075658662826 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 60 - 60 -0.170902294588 -2.562044433333 -3.574009933344 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 61 - 61 -0.169896967762 2.561347628892 -3.575146698099 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 62 - 62 -2.299579091812 4.618479570111 0.072640127685 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6295580553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.509878432617E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.34D-04 Max=6.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.23D-04 Max=1.84D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.63D-06 Max=7.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.35D-06 Max=1.48D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.52D-07 Max=4.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=6.74D-08 Max=8.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.40D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55731 -1.45642 -1.44638 -1.37127 -1.23669 Alpha occ. eigenvalues -- -1.18826 -1.18283 -0.97238 -0.89409 -0.86646 Alpha occ. eigenvalues -- -0.83322 -0.81354 -0.68108 -0.66454 -0.65469 Alpha occ. eigenvalues -- -0.64493 -0.63322 -0.59213 -0.58303 -0.57121 Alpha occ. eigenvalues -- -0.55603 -0.55030 -0.54518 -0.53057 -0.52120 Alpha occ. eigenvalues -- -0.47891 -0.46854 -0.45636 -0.45535 -0.44448 Alpha occ. eigenvalues -- -0.43412 -0.42687 -0.36890 -0.34145 Alpha virt. eigenvalues -- -0.04188 -0.01920 0.03527 0.05096 0.06231 Alpha virt. eigenvalues -- 0.06519 0.09034 0.10375 0.11634 0.11951 Alpha virt. eigenvalues -- 0.12451 0.12895 0.13441 0.13836 0.14279 Alpha virt. eigenvalues -- 0.14552 0.14903 0.15342 0.15658 0.15938 Alpha virt. eigenvalues -- 0.15945 0.16534 0.17812 0.18307 0.19262 Alpha virt. eigenvalues -- 0.19384 0.22467 0.22808 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55731 -1.45642 -1.44638 -1.37127 -1.23669 1 1 C 1S 0.13376 0.34618 -0.00942 0.04570 -0.05514 2 1PX 0.03765 0.06861 -0.00480 0.00479 0.01031 3 1PY -0.01938 -0.05337 -0.00571 -0.00634 0.00918 4 1PZ 0.02379 0.06126 -0.00223 0.00987 -0.03208 5 2 C 1S 0.13377 0.34620 0.00933 0.04570 -0.05514 6 1PX 0.03765 0.06860 0.00478 0.00479 0.01032 7 1PY 0.01940 0.05342 -0.00572 0.00635 -0.00920 8 1PZ 0.02378 0.06123 0.00222 0.00987 -0.03208 9 3 C 1S 0.15470 0.33096 0.02870 0.04361 -0.06544 10 1PX 0.00931 -0.03402 0.00885 -0.00872 0.03562 11 1PY 0.04258 0.09259 -0.00098 0.00787 -0.01925 12 1PZ -0.00264 0.00422 -0.00088 0.00619 -0.05960 13 4 C 1S 0.15467 0.33092 -0.02879 0.04361 -0.06541 14 1PX 0.00932 -0.03400 -0.00884 -0.00872 0.03562 15 1PY -0.04258 -0.09260 -0.00095 -0.00787 0.01922 16 1PZ -0.00261 0.00429 0.00087 0.00620 -0.05960 17 5 H 1S 0.03337 0.08998 -0.00318 0.01234 -0.01178 18 6 H 1S 0.03337 0.08999 0.00315 0.01234 -0.01178 19 7 C 1S 0.37292 -0.15806 -0.33415 0.05823 0.08227 20 1PX 0.02036 -0.07417 -0.07339 0.03956 -0.16148 21 1PY -0.06881 -0.00272 -0.17634 0.29556 0.00860 22 1PZ 0.02434 -0.03769 -0.05558 0.03000 -0.13871 23 8 C 1S 0.27510 0.05830 -0.06720 -0.09703 0.48742 24 1PX 0.05358 -0.06731 -0.03118 -0.02339 0.03750 25 1PY -0.05365 -0.01434 -0.04516 0.05899 -0.11943 26 1PZ 0.06099 0.00187 -0.02510 -0.00919 -0.00294 27 9 C 1S 0.27510 0.05835 0.06720 -0.09701 0.48741 28 1PX 0.05358 -0.06731 0.03121 -0.02338 0.03751 29 1PY 0.05367 0.01431 -0.04515 -0.05900 0.11943 30 1PZ 0.06097 0.00188 0.02510 -0.00917 -0.00297 31 10 C 1S 0.37293 -0.15796 0.33418 0.05825 0.08226 32 1PX 0.02035 -0.07416 0.07344 0.03963 -0.16149 33 1PY 0.06881 0.00266 -0.17630 -0.29556 -0.00864 34 1PZ 0.02434 -0.03767 0.05558 0.03000 -0.13870 35 11 O 1S 0.48431 -0.28767 0.00005 -0.45776 -0.46881 36 1PX -0.11874 0.04093 0.00000 0.08580 -0.01097 37 1PY -0.00001 -0.00001 -0.12181 0.00001 0.00000 38 1PZ -0.09025 0.04078 -0.00001 0.06813 -0.01473 39 12 O 1S 0.22200 -0.18396 0.54564 0.50956 -0.05712 40 1PX -0.03569 0.01437 -0.06949 -0.05878 -0.02627 41 1PY 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0.22180 -0.11138 -0.14383 -0.10234 0.40624 56 17 H 1S 0.32783 0.00075 -0.43511 -0.04066 -0.14541 57 18 H 1S 0.32755 -0.00081 0.43531 -0.04188 0.14532 58 19 H 1S 0.22211 0.11141 0.14407 -0.09796 -0.40714 59 20 H 1S 0.01696 0.00980 0.06401 0.34143 -0.03919 60 21 H 1S 0.07893 0.42956 -0.02709 -0.01823 0.10440 61 22 H 1S 0.07895 -0.42935 0.02714 -0.01722 -0.10450 62 23 H 1S 0.01699 -0.00988 -0.06422 0.34100 0.04287 56 57 58 59 60 V V V V V Eigenvalues -- 0.16534 0.17812 0.18307 0.19262 0.19384 1 1 C 1S 0.14311 0.24692 -0.10906 0.17201 0.01022 2 1PX -0.01066 0.08991 0.20162 0.27412 0.00505 3 1PY 0.08177 0.22449 0.48675 -0.19432 -0.02723 4 1PZ -0.09251 0.03793 0.16324 0.30368 0.01551 5 2 C 1S -0.14308 0.24694 0.10904 -0.17199 -0.01022 6 1PX 0.01063 0.08997 -0.20180 -0.27401 -0.00503 7 1PY 0.08181 -0.22430 0.48657 -0.19465 -0.02724 8 1PZ 0.09241 0.03812 -0.16356 -0.30352 -0.01550 9 3 C 1S -0.16490 -0.06830 0.17421 0.12723 -0.00071 10 1PX -0.14906 0.24090 -0.17753 -0.14572 -0.00219 11 1PY 0.08600 -0.06742 -0.10355 0.32674 0.02939 12 1PZ -0.25095 0.31376 -0.21367 -0.04408 0.01009 13 4 C 1S 0.16488 -0.06835 -0.17422 -0.12722 0.00071 14 1PX 0.14898 0.24086 0.17755 0.14564 0.00218 15 1PY 0.08623 0.06772 -0.10332 0.32689 0.02939 16 1PZ 0.25093 0.31370 0.21367 0.04388 -0.01010 17 5 H 1S -0.18569 -0.18584 0.05281 0.20538 0.01116 18 6 H 1S 0.18563 -0.18579 -0.05279 -0.20537 -0.01116 19 7 C 1S 0.00726 -0.00736 0.00113 0.00086 -0.05583 20 1PX -0.01200 0.01527 0.00359 0.02229 -0.22068 21 1PY -0.00393 0.01553 0.02321 -0.02838 0.40579 22 1PZ 0.00309 -0.01054 -0.00934 0.00888 -0.18345 23 8 C 1S 0.00096 0.00421 0.00491 0.00662 0.03104 24 1PX 0.00256 -0.00129 -0.01488 -0.00463 -0.02941 25 1PY -0.00241 0.00225 -0.00974 0.00946 -0.28163 26 1PZ -0.02935 0.00525 0.00819 0.00971 0.01212 27 9 C 1S -0.00096 0.00420 -0.00492 -0.00663 -0.03102 28 1PX -0.00256 -0.00129 0.01488 0.00462 0.02941 29 1PY -0.00240 -0.00229 -0.00974 0.00947 -0.28164 30 1PZ 0.02935 0.00525 -0.00820 -0.00971 -0.01205 31 10 C 1S -0.00726 -0.00737 -0.00112 -0.00085 0.05585 32 1PX 0.01200 0.01527 -0.00360 -0.02228 0.22065 33 1PY -0.00393 -0.01553 0.02321 -0.02839 0.40581 34 1PZ -0.00310 -0.01055 0.00935 -0.00887 0.18345 35 11 O 1S 0.00000 0.00288 0.00000 0.00000 0.00000 36 1PX 0.00000 -0.00997 0.00000 0.00000 -0.00004 37 1PY -0.00101 -0.00001 0.01484 -0.03544 0.49546 38 1PZ 0.00000 -0.00750 0.00000 0.00000 -0.00001 39 12 O 1S -0.00133 -0.00403 0.00580 -0.00309 0.04378 40 1PX -0.00059 0.00286 -0.00925 0.01183 -0.13610 41 1PY -0.00176 -0.00784 0.01222 -0.00377 0.05586 42 1PZ 0.00102 0.00518 -0.00761 0.00686 -0.10716 43 13 O 1S 0.00133 -0.00403 -0.00580 0.00309 -0.04379 44 1PX 0.00059 0.00286 0.00925 -0.01182 0.13609 45 1PY -0.00177 0.00784 0.01223 -0.00377 0.05592 46 1PZ -0.00102 0.00517 0.00761 -0.00686 0.10719 47 14 C 1S -0.10232 -0.24647 0.12090 -0.06766 -0.01192 48 1PX -0.02335 -0.04498 0.06220 0.10465 0.00623 49 1PY -0.31138 0.19426 -0.00438 -0.12622 -0.00977 50 1PZ -0.36597 -0.00339 -0.04228 0.11921 0.00965 51 15 C 1S 0.10233 -0.24646 -0.12082 0.06768 0.01192 52 1PX 0.02349 -0.04499 -0.06222 -0.10458 -0.00621 53 1PY -0.31116 -0.19426 -0.00434 -0.12634 -0.00978 54 1PZ 0.36612 -0.00333 0.04226 -0.11914 -0.00964 55 16 H 1S 0.07549 0.22186 -0.10333 -0.07383 -0.00087 56 17 H 1S 0.17542 0.16781 -0.02424 -0.00197 0.00274 57 18 H 1S -0.17537 0.16776 0.02418 0.00192 -0.00274 58 19 H 1S -0.07553 0.22195 0.10328 0.07383 0.00086 59 20 H 1S 0.17418 -0.01142 -0.17277 0.15281 0.02243 60 21 H 1S 0.01075 0.00130 -0.00037 0.00417 -0.08771 61 22 H 1S -0.01075 0.00131 0.00038 -0.00415 0.08769 62 23 H 1S -0.17418 -0.01140 0.17275 -0.15287 -0.02243 61 62 V V Eigenvalues -- 0.22467 0.22808 1 1 C 1S -0.00323 0.00053 2 1PX -0.00026 -0.00116 3 1PY -0.00412 -0.00588 4 1PZ -0.00338 -0.00442 5 2 C 1S -0.00322 -0.00053 6 1PX -0.00025 0.00116 7 1PY 0.00411 -0.00588 8 1PZ -0.00338 0.00442 9 3 C 1S 0.00250 -0.00314 10 1PX -0.00949 0.00953 11 1PY -0.00107 0.00457 12 1PZ -0.00501 0.00119 13 4 C 1S 0.00250 0.00314 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H 1S 0.89702 58 19 H 1S 0.89386 59 20 H 1S 0.86198 60 21 H 1S 0.82602 61 22 H 1S 0.82604 62 23 H 1S 0.86198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148601 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148569 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.094628 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.094621 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860954 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860946 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 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0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.893862 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861980 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826023 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826037 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861976 Mulliken charges: 1 1 C -0.148601 2 C -0.148569 3 C -0.094628 4 C -0.094621 5 H 0.139046 6 H 0.139054 7 C 0.323129 8 C -0.198028 9 C -0.198007 10 C 0.323123 11 O -0.264053 12 O -0.260206 13 O -0.260198 14 C -0.149837 15 C -0.149844 16 H 0.106137 17 H 0.102994 18 H 0.102983 19 H 0.106138 20 H 0.138020 21 H 0.173977 22 H 0.173963 23 H 0.138024 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009555 2 C -0.009515 3 C 0.043392 4 C 0.043404 7 C 0.323129 8 C -0.024064 9 C -0.024030 10 C 0.323123 11 O -0.264053 12 O -0.260206 13 O -0.260198 14 C 0.059294 15 C 0.059277 APT charges: 1 1 C -0.148601 2 C -0.148569 3 C -0.094628 4 C -0.094621 5 H 0.139046 6 H 0.139054 7 C 0.323129 8 C -0.198028 9 C -0.198007 10 C 0.323123 11 O -0.264053 12 O -0.260206 13 O -0.260198 14 C -0.149837 15 C -0.149844 16 H 0.106137 17 H 0.102994 18 H 0.102983 19 H 0.106138 20 H 0.138020 21 H 0.173977 22 H 0.173963 23 H 0.138024 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009555 2 C -0.009515 3 C 0.043392 4 C 0.043404 7 C 0.323129 8 C -0.024064 9 C -0.024030 10 C 0.323123 11 O -0.264053 12 O -0.260206 13 O -0.260198 14 C 0.059294 15 C 0.059277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0505 Y= -0.0004 Z= -1.8536 Tot= 5.3799 N-N= 4.706295580553D+02 E-N=-8.433605493566D+02 KE=-4.715667823815D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.557313 -1.375802 2 O -1.456416 -1.328810 3 O -1.446385 -1.217925 4 O -1.371271 -1.146538 5 O -1.236689 -1.114483 6 O -1.188256 -1.112001 7 O -1.182835 -1.103541 8 O -0.972375 -0.880846 9 O -0.894092 -0.844155 10 O -0.866456 -0.815686 11 O -0.833221 -0.754064 12 O -0.813537 -0.749902 13 O -0.681082 -0.637667 14 O -0.664540 -0.630287 15 O -0.654688 -0.615901 16 O -0.644932 -0.637109 17 O -0.633223 -0.601105 18 O -0.592125 -0.524471 19 O -0.583034 -0.555602 20 O -0.571207 -0.509487 21 O -0.556028 -0.522869 22 O -0.550301 -0.514532 23 O -0.545175 -0.508691 24 O -0.530573 -0.516051 25 O -0.521201 -0.511671 26 O -0.478909 -0.471979 27 O -0.468536 -0.495018 28 O -0.456359 -0.425640 29 O -0.455347 -0.452528 30 O -0.444481 -0.442999 31 O -0.434120 -0.396507 32 O -0.426875 -0.394232 33 O -0.368900 -0.383252 34 O -0.341450 -0.386988 35 V -0.041880 -0.297298 36 V -0.019197 -0.297056 37 V 0.035273 -0.253913 38 V 0.050960 -0.227610 39 V 0.062314 -0.247645 40 V 0.065189 -0.244341 41 V 0.090343 -0.256955 42 V 0.103748 -0.202807 43 V 0.116341 -0.253173 44 V 0.119506 -0.255778 45 V 0.124511 -0.291336 46 V 0.128948 -0.301531 47 V 0.134411 -0.285829 48 V 0.138362 -0.200710 49 V 0.142788 -0.212154 50 V 0.145523 -0.270019 51 V 0.149034 -0.263480 52 V 0.153423 -0.245545 53 V 0.156576 -0.277465 54 V 0.159380 -0.244361 55 V 0.159449 -0.262266 56 V 0.165340 -0.208392 57 V 0.178124 -0.210480 58 V 0.183071 -0.167318 59 V 0.192620 -0.183780 60 V 0.193835 -0.112547 61 V 0.224673 -0.079625 62 V 0.228081 -0.088382 Total kinetic energy from orbitals=-4.715667823815D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.275 0.000 118.858 11.767 -0.009 51.549 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 0.000034532 0.000026244 -0.000003956 2 6 0.000007037 -0.000007444 0.000017349 3 6 -0.007277873 -0.002840765 0.005365514 4 6 -0.007275129 0.002803877 0.005401472 5 1 0.000000288 -0.000010001 0.000006166 6 1 0.000005527 0.000009077 0.000005177 7 6 0.000015318 -0.000016952 0.000004766 8 6 0.007224532 -0.002800157 -0.005392482 9 6 0.007275336 0.002828929 -0.005375113 10 6 -0.000002387 -0.000008556 0.000007065 11 8 -0.000008018 0.000000994 -0.000003045 12 8 -0.000003115 0.000008898 -0.000006242 13 8 -0.000005691 -0.000010279 -0.000008463 14 6 0.000006783 0.000024996 0.000013703 15 6 0.000006369 0.000005832 -0.000019157 16 1 0.000000800 -0.000001052 -0.000011043 17 1 -0.000000921 0.000000732 -0.000003699 18 1 0.000003469 -0.000000467 0.000000557 19 1 -0.000002352 0.000001210 -0.000009985 20 1 -0.000002392 0.000002109 0.000001411 21 1 0.000013605 -0.000009936 -0.000004552 22 1 -0.000012302 0.000000421 0.000015079 23 1 -0.000003417 -0.000007709 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.007277873 RMS 0.002280148 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009258095 RMS 0.001045956 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 --- -0.04698 0.00195 0.00386 0.00818 0.00959 Eigenvalues --- 0.01141 0.01232 0.01273 0.01758 0.01802 Eigenvalues --- 0.02251 0.02500 0.02709 0.03262 0.03335 Eigenvalues --- 0.03380 0.03476 0.03497 0.03755 0.03817 Eigenvalues --- 0.03895 0.04476 0.05030 0.05065 0.06535 Eigenvalues --- 0.06637 0.07204 0.07756 0.08027 0.08471 Eigenvalues --- 0.09291 0.11074 0.11084 0.11519 0.12302 Eigenvalues --- 0.13288 0.14261 0.16765 0.17225 0.26038 Eigenvalues --- 0.30820 0.31396 0.31603 0.32186 0.33520 Eigenvalues --- 0.34365 0.35260 0.35306 0.35659 0.36336 Eigenvalues --- 0.37313 0.38065 0.38693 0.39626 0.40788 Eigenvalues --- 0.40991 0.43636 0.50251 0.55604 0.62000 Eigenvalues --- 0.68320 1.17634 1.18591 Eigenvectors required to have negative eigenvalues: R9 R6 D68 D66 D12 1 0.54674 0.54659 0.15560 -0.15555 -0.12769 D6 D75 D58 R15 D55 1 0.12767 0.12700 -0.12696 -0.12638 -0.12618 RFO step: Lambda0=2.181921718D-03 Lambda=-9.22142369D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01339922 RMS(Int)= 0.00036113 Iteration 2 RMS(Cart)= 0.00031905 RMS(Int)= 0.00019138 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00019138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65937 0.00039 0.00000 -0.02115 -0.02101 2.63837 R2 2.61473 0.00015 0.00000 0.02089 0.02096 2.63569 R3 2.07798 -0.00001 0.00000 -0.00022 -0.00022 2.07776 R4 2.61472 0.00016 0.00000 0.02091 0.02097 2.63569 R5 2.07798 -0.00001 0.00000 -0.00022 -0.00022 2.07776 R6 4.15740 0.00926 0.00000 -0.06637 -0.06642 4.09098 R7 2.81365 0.00013 0.00000 0.00176 0.00178 2.81543 R8 2.08315 0.00000 0.00000 -0.00017 -0.00017 2.08298 R9 4.15740 0.00924 0.00000 -0.06642 -0.06647 4.09092 R10 2.81378 0.00010 0.00000 0.00164 0.00165 2.81544 R11 2.08314 -0.00001 0.00000 -0.00016 -0.00016 2.08298 R12 2.81448 0.00001 0.00000 -0.00258 -0.00253 2.81195 R13 2.66445 -0.00003 0.00000 -0.00057 -0.00072 2.66373 R14 2.30577 -0.00001 0.00000 0.00079 0.00079 2.30656 R15 2.64310 -0.00066 0.00000 0.02230 0.02230 2.66540 R16 2.06374 -0.00001 0.00000 0.00097 0.00097 2.06472 R17 2.81451 0.00000 0.00000 -0.00263 -0.00258 2.81193 R18 2.06370 0.00000 0.00000 0.00101 0.00101 2.06471 R19 2.66443 -0.00004 0.00000 -0.00055 -0.00069 2.66374 R20 2.30577 -0.00001 0.00000 0.00079 0.00079 2.30656 R21 2.87573 0.00030 0.00000 0.00061 0.00064 2.87638 R22 2.12398 0.00000 0.00000 0.00008 0.00008 2.12405 R23 2.12876 0.00000 0.00000 -0.00063 -0.00063 2.12814 R24 2.12876 0.00000 0.00000 -0.00062 -0.00062 2.12814 R25 2.12397 0.00000 0.00000 0.00008 0.00008 2.12405 A1 2.06460 0.00016 0.00000 -0.00359 -0.00373 2.06087 A2 2.09139 -0.00005 0.00000 0.01039 0.01045 2.10184 A3 2.11301 -0.00008 0.00000 -0.00555 -0.00550 2.10751 A4 2.06459 0.00016 0.00000 -0.00359 -0.00372 2.06087 A5 2.09139 -0.00005 0.00000 0.01040 0.01045 2.10184 A6 2.11304 -0.00008 0.00000 -0.00558 -0.00553 2.10751 A7 1.59973 0.00017 0.00000 0.02104 0.02120 1.62093 A8 2.10009 -0.00030 0.00000 -0.01182 -0.01236 2.08773 A9 2.10797 0.00014 0.00000 -0.00511 -0.00533 2.10264 A10 1.72998 0.00017 0.00000 0.01362 0.01380 1.74378 A11 1.69654 -0.00030 0.00000 0.00571 0.00564 1.70218 A12 2.01983 0.00014 0.00000 0.00246 0.00221 2.02204 A13 1.59997 0.00016 0.00000 0.02086 0.02101 1.62097 A14 2.09992 -0.00028 0.00000 -0.01168 -0.01221 2.08770 A15 2.10806 0.00013 0.00000 -0.00520 -0.00542 2.10264 A16 1.72998 0.00018 0.00000 0.01361 0.01380 1.74378 A17 1.69651 -0.00029 0.00000 0.00574 0.00568 1.70219 A18 2.01984 0.00013 0.00000 0.00245 0.00221 2.02205 A19 1.90067 -0.00003 0.00000 0.00268 0.00280 1.90347 A20 2.35439 0.00001 0.00000 -0.00073 -0.00080 2.35359 A21 2.02809 0.00002 0.00000 -0.00190 -0.00196 2.02612 A22 1.72658 0.00019 0.00000 0.01183 0.01185 1.73843 A23 1.87545 -0.00045 0.00000 0.00008 0.00001 1.87546 A24 1.52506 0.00018 0.00000 0.04342 0.04373 1.56879 A25 1.87079 0.00007 0.00000 -0.00360 -0.00368 1.86711 A26 2.10669 -0.00005 0.00000 -0.00510 -0.00624 2.10045 A27 2.21545 0.00002 0.00000 -0.01754 -0.01826 2.19720 A28 1.87564 -0.00047 0.00000 -0.00016 -0.00023 1.87541 A29 1.72642 0.00019 0.00000 0.01192 0.01194 1.73837 A30 1.52481 0.00019 0.00000 0.04368 0.04399 1.56880 A31 1.87067 0.00009 0.00000 -0.00347 -0.00355 1.86713 A32 2.21546 0.00001 0.00000 -0.01753 -0.01825 2.19720 A33 2.10691 -0.00007 0.00000 -0.00528 -0.00643 2.10048 A34 1.90074 -0.00004 0.00000 0.00262 0.00273 1.90347 A35 2.35432 0.00002 0.00000 -0.00066 -0.00073 2.35359 A36 2.02809 0.00002 0.00000 -0.00190 -0.00197 2.02612 A37 1.88182 -0.00010 0.00000 0.00169 0.00160 1.88342 A38 1.98448 0.00017 0.00000 -0.00382 -0.00393 1.98054 A39 1.92640 -0.00007 0.00000 -0.00197 -0.00194 1.92446 A40 1.86958 -0.00004 0.00000 0.00344 0.00348 1.87306 A41 1.92058 0.00008 0.00000 0.00000 0.00007 1.92065 A42 1.90406 -0.00018 0.00000 0.00108 0.00106 1.90512 A43 1.85330 0.00003 0.00000 0.00179 0.00177 1.85508 A44 1.98453 0.00017 0.00000 -0.00388 -0.00399 1.98054 A45 1.86948 -0.00004 0.00000 0.00353 0.00357 1.87305 A46 1.92638 -0.00007 0.00000 -0.00193 -0.00190 1.92447 A47 1.90407 -0.00018 0.00000 0.00107 0.00105 1.90512 A48 1.92057 0.00008 0.00000 0.00002 0.00009 1.92066 A49 1.85338 0.00003 0.00000 0.00172 0.00170 1.85508 D1 0.00006 -0.00001 0.00000 -0.00008 -0.00008 -0.00002 D2 -2.96348 -0.00018 0.00000 -0.00711 -0.00716 -2.97064 D3 2.96342 0.00017 0.00000 0.00713 0.00718 2.97060 D4 -0.00012 0.00000 0.00000 0.00010 0.00010 -0.00002 D5 1.20618 0.00040 0.00000 -0.01137 -0.01136 1.19482 D6 -0.56675 0.00013 0.00000 -0.03810 -0.03800 -0.60475 D7 2.94111 0.00017 0.00000 0.00738 0.00728 2.94839 D8 -1.75488 0.00022 0.00000 -0.02037 -0.02034 -1.77522 D9 2.75538 -0.00005 0.00000 -0.04709 -0.04698 2.70840 D10 -0.01995 -0.00001 0.00000 -0.00162 -0.00170 -0.02165 D11 -1.20627 -0.00039 0.00000 0.01144 0.01143 -1.19484 D12 0.56654 -0.00013 0.00000 0.03827 0.03817 0.60471 D13 -2.94107 -0.00017 0.00000 -0.00739 -0.00729 -2.94837 D14 1.75496 -0.00022 0.00000 0.02026 0.02024 1.77520 D15 -2.75541 0.00004 0.00000 0.04709 0.04698 -2.70844 D16 0.02016 0.00001 0.00000 0.00143 0.00151 0.02167 D17 1.04036 -0.00014 0.00000 -0.00438 -0.00442 1.03595 D18 2.98247 -0.00010 0.00000 -0.00345 -0.00356 2.97891 D19 -1.19430 -0.00013 0.00000 -0.00156 -0.00155 -1.19585 D20 -1.07290 0.00010 0.00000 0.00160 0.00158 -1.07132 D21 0.86920 0.00014 0.00000 0.00253 0.00244 0.87164 D22 2.97563 0.00011 0.00000 0.00443 0.00445 2.98007 D23 -3.12558 -0.00001 0.00000 -0.00545 -0.00541 -3.13099 D24 -1.18347 0.00003 0.00000 -0.00451 -0.00455 -1.18803 D25 0.92295 0.00000 0.00000 -0.00262 -0.00255 0.92040 D26 -0.54218 0.00013 0.00000 -0.03649 -0.03637 -0.57855 D27 -2.71013 -0.00005 0.00000 -0.03209 -0.03203 -2.74216 D28 1.56269 -0.00002 0.00000 -0.03511 -0.03507 1.52763 D29 1.15682 0.00037 0.00000 -0.00609 -0.00606 1.15076 D30 -1.01113 0.00019 0.00000 -0.00170 -0.00173 -1.01286 D31 -3.02149 0.00021 0.00000 -0.00472 -0.00476 -3.02625 D32 2.94775 0.00016 0.00000 0.00831 0.00841 2.95616 D33 0.77980 -0.00002 0.00000 0.01271 0.01275 0.79255 D34 -1.23057 0.00001 0.00000 0.00969 0.00972 -1.22085 D35 -2.98188 0.00010 0.00000 0.00309 0.00319 -2.97870 D36 -1.03964 0.00013 0.00000 0.00391 0.00394 -1.03570 D37 1.19506 0.00012 0.00000 0.00102 0.00103 1.19609 D38 -0.86875 -0.00012 0.00000 -0.00279 -0.00270 -0.87145 D39 1.07349 -0.00010 0.00000 -0.00197 -0.00195 1.07154 D40 -2.97499 -0.00010 0.00000 -0.00485 -0.00486 -2.97985 D41 1.18393 -0.00002 0.00000 0.00426 0.00430 1.18823 D42 3.12617 0.00000 0.00000 0.00508 0.00505 3.13122 D43 -0.92231 0.00000 0.00000 0.00220 0.00214 -0.92018 D44 0.54270 -0.00013 0.00000 0.03616 0.03604 0.57874 D45 -1.56214 0.00002 0.00000 0.03477 0.03472 -1.52742 D46 2.71066 0.00005 0.00000 0.03177 0.03171 2.74237 D47 -1.15654 -0.00037 0.00000 0.00596 0.00593 -1.15061 D48 3.02180 -0.00021 0.00000 0.00457 0.00461 3.02641 D49 1.01141 -0.00019 0.00000 0.00157 0.00160 1.01301 D50 -2.94744 -0.00016 0.00000 -0.00848 -0.00858 -2.95602 D51 1.23091 -0.00001 0.00000 -0.00987 -0.00990 1.22100 D52 -0.77948 0.00002 0.00000 -0.01287 -0.01291 -0.79240 D53 1.93878 -0.00033 0.00000 0.00013 0.00005 1.93882 D54 -0.00718 0.00006 0.00000 -0.00357 -0.00356 -0.01073 D55 -2.73416 -0.00002 0.00000 0.05743 0.05747 -2.67670 D56 -1.21324 -0.00027 0.00000 0.00748 0.00740 -1.20585 D57 3.12399 0.00012 0.00000 0.00377 0.00379 3.12779 D58 0.39700 0.00004 0.00000 0.06477 0.06481 0.46182 D59 0.01190 -0.00010 0.00000 0.00560 0.00559 0.01750 D60 -3.12146 -0.00015 0.00000 -0.00019 -0.00021 -3.12167 D61 -0.00040 0.00001 0.00000 0.00026 0.00026 -0.00014 D62 -1.84186 -0.00005 0.00000 -0.01166 -0.01162 -1.85347 D63 1.74760 -0.00012 0.00000 0.05029 0.04993 1.79753 D64 1.84121 0.00006 0.00000 0.01211 0.01208 1.85328 D65 -0.00025 0.00001 0.00000 0.00020 0.00020 -0.00005 D66 -2.69398 -0.00006 0.00000 0.06215 0.06175 -2.63223 D67 -1.74856 0.00013 0.00000 -0.04964 -0.04927 -1.79783 D68 2.69317 0.00007 0.00000 -0.06155 -0.06115 2.63202 D69 -0.00056 0.00000 0.00000 0.00040 0.00040 -0.00016 D70 -1.93846 0.00034 0.00000 -0.00028 -0.00020 -1.93866 D71 1.21353 0.00029 0.00000 -0.00760 -0.00753 1.20600 D72 0.00760 -0.00007 0.00000 0.00323 0.00322 0.01082 D73 -3.12360 -0.00012 0.00000 -0.00409 -0.00411 -3.12771 D74 2.73482 0.00002 0.00000 -0.05790 -0.05794 2.67688 D75 -0.39638 -0.00004 0.00000 -0.06523 -0.06527 -0.46164 D76 -0.01206 0.00010 0.00000 -0.00548 -0.00547 -0.01753 D77 3.12132 0.00015 0.00000 0.00030 0.00032 3.12164 D78 -0.00033 0.00000 0.00000 0.00020 0.00020 -0.00013 D79 2.08495 -0.00007 0.00000 0.00293 0.00289 2.08784 D80 -2.17142 -0.00010 0.00000 0.00562 0.00559 -2.16583 D81 2.17076 0.00010 0.00000 -0.00523 -0.00520 2.16556 D82 -2.02714 0.00003 0.00000 -0.00251 -0.00252 -2.02966 D83 -0.00033 0.00000 0.00000 0.00019 0.00018 -0.00014 D84 -2.08571 0.00008 0.00000 -0.00245 -0.00241 -2.08812 D85 -0.00042 0.00000 0.00000 0.00027 0.00027 -0.00015 D86 2.02639 -0.00002 0.00000 0.00296 0.00298 2.02937 Item Value Threshold Converged? Maximum Force 0.009258 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.053149 0.001800 NO RMS Displacement 0.013525 0.001200 NO Predicted change in Energy= 6.698921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305441 0.697631 -0.663110 2 6 0 -2.305225 -0.698532 -0.662709 3 6 0 -1.366252 -1.354658 0.132996 4 6 0 -1.366684 1.354500 0.132242 5 1 0 -2.914022 1.254158 -1.390306 6 1 0 -2.913648 -1.255662 -1.389575 7 6 0 1.424874 1.139861 -0.237538 8 6 0 0.291700 0.705076 -1.098396 9 6 0 0.291861 -0.705395 -1.098142 10 6 0 1.425169 -1.139627 -0.237193 11 8 0 2.076685 0.000280 0.275719 12 8 0 1.886967 -2.218416 0.098622 13 8 0 1.886377 2.218871 0.097972 14 6 0 -0.964068 -0.760707 1.438813 15 6 0 -0.964405 0.761406 1.438422 16 1 0 0.045990 -1.145670 1.746974 17 1 0 -1.692820 -1.130198 2.213819 18 1 0 -1.693440 1.130971 2.213127 19 1 0 0.045436 1.146978 1.746526 20 1 0 -1.206689 -2.440369 0.029257 21 1 0 -0.062312 -1.346104 -1.909207 22 1 0 -0.062492 1.345406 -1.909754 23 1 0 -1.207465 2.440204 0.027904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396163 0.000000 3 C 2.393273 1.394748 0.000000 4 C 1.394750 2.393271 2.709159 0.000000 5 H 1.099503 2.170951 3.394402 2.173126 0.000000 6 H 2.170950 1.099503 2.173122 3.394404 2.509820 7 C 3.780466 4.180203 3.761688 2.824111 4.490875 8 C 2.633376 2.983950 2.916785 2.164823 3.265480 9 C 2.983909 2.633345 2.164852 2.916811 3.768673 10 C 4.180236 3.780406 2.824058 3.761861 5.088070 11 O 4.535497 4.535430 3.702707 3.702876 5.408790 12 O 5.163318 4.523732 3.366109 4.832505 6.109433 13 O 4.523798 5.163274 4.832280 3.366113 5.117565 14 C 2.888618 2.493785 1.489862 2.518597 3.983205 15 C 2.493769 2.888593 2.518600 1.489864 3.470665 16 H 3.838684 3.396280 2.154768 3.294520 4.935927 17 H 3.463089 2.972506 2.118219 3.257768 4.490680 18 H 2.972385 3.462918 3.257661 2.118211 3.806537 19 H 3.396305 3.838741 3.294621 2.154777 4.313885 20 H 3.396127 2.172464 1.102266 3.799637 4.310415 21 H 3.280433 2.646463 2.422999 3.627970 3.893953 22 H 2.646612 3.280649 3.628081 2.422963 2.899893 23 H 2.172466 3.396128 3.799637 1.102266 2.516021 6 7 8 9 10 6 H 0.000000 7 C 5.088074 0.000000 8 C 3.768758 1.488018 0.000000 9 C 3.265428 2.330091 1.410471 0.000000 10 C 4.490744 2.279488 2.330097 1.488011 0.000000 11 O 5.408699 1.409587 2.360319 2.360311 1.409589 12 O 5.117376 3.406546 3.539002 2.503166 1.220580 13 O 6.109453 1.220580 2.503171 3.538997 3.406546 14 C 3.470681 3.482722 3.187931 2.831353 2.942963 15 C 3.983175 2.942910 2.831328 3.188082 3.483056 16 H 4.313873 3.326147 3.403199 2.889460 2.416420 17 H 3.806654 4.569719 4.275199 3.884393 3.966032 18 H 4.490478 3.966071 3.884373 4.275297 4.570056 19 H 4.935990 2.416487 2.889551 3.403549 3.326765 20 H 2.516014 4.451331 3.662048 2.554764 2.947812 21 H 2.899709 3.344581 2.233849 1.092599 2.247412 22 H 3.894257 2.247401 1.092601 2.233845 3.344546 23 H 4.310422 2.947976 2.554744 3.662069 4.451543 11 12 13 14 15 11 O 0.000000 12 O 2.233823 0.000000 13 O 2.233821 4.437287 0.000000 14 C 3.343362 3.471229 4.335986 0.000000 15 C 3.343564 4.336442 3.471018 1.522114 0.000000 16 H 2.757084 2.693890 4.174490 1.124000 2.180148 17 H 4.386728 4.298041 5.338888 1.126161 2.170253 18 H 4.387010 5.339368 4.297964 2.170252 1.126161 19 H 2.757565 4.175249 2.693649 2.180149 1.123999 20 H 4.098543 3.102383 5.592879 2.206123 3.506539 21 H 3.340952 2.931210 4.531578 3.516403 4.057338 22 H 3.340919 4.531533 2.931211 4.057272 3.516360 23 H 4.098816 5.593144 3.102540 3.506529 2.206129 16 17 18 19 20 16 H 0.000000 17 H 1.800458 0.000000 18 H 2.902760 2.261170 0.000000 19 H 2.292649 2.902660 1.800462 0.000000 20 H 2.489177 2.593296 4.214344 4.169640 0.000000 21 H 3.663271 4.438977 5.078397 4.426223 2.502929 22 H 4.425934 5.078430 4.438933 3.663251 4.404662 23 H 4.169514 4.214448 2.593350 2.489149 4.880574 21 22 23 21 H 0.000000 22 H 2.691511 0.000000 23 H 4.404532 2.502811 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.306943 0.697770 -0.662014 2 6 0 -2.306778 -0.698393 -0.661796 3 6 0 -1.367373 -1.354657 0.133287 4 6 0 -1.367708 1.354502 0.132886 5 1 0 -2.915920 1.254414 -1.388789 6 1 0 -2.915637 -1.255407 -1.388386 7 6 0 1.423630 1.139809 -0.238518 8 6 0 0.289949 0.705178 -1.098785 9 6 0 0.290059 -0.705293 -1.098715 10 6 0 1.423843 -1.139679 -0.238471 11 8 0 2.075694 0.000137 0.274217 12 8 0 1.885794 -2.218528 0.096939 13 8 0 1.885364 2.218759 0.096868 14 6 0 -0.964421 -0.760891 1.438951 15 6 0 -0.964703 0.761223 1.438759 16 1 0 0.045800 -1.145931 1.746484 17 1 0 -1.692743 -1.130456 2.214326 18 1 0 -1.693281 1.130713 2.213929 19 1 0 0.045329 1.146718 1.746336 20 1 0 -1.207909 -2.440360 0.029315 21 1 0 -0.064602 -1.345884 -1.909660 22 1 0 -0.064684 1.345627 -1.909857 23 1 0 -1.208509 2.440213 0.028598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207477 0.8818383 0.6759679 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6682177267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 -0.000421 0.000009 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504312258158E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667100 -0.001008361 -0.000786918 2 6 -0.000668840 0.001008064 -0.000786857 3 6 0.001525396 -0.000275332 -0.000029006 4 6 0.001525605 0.000274015 -0.000027256 5 1 -0.000109127 -0.000001322 0.000092969 6 1 -0.000109005 0.000001324 0.000092878 7 6 0.000255003 0.000114683 0.000003688 8 6 -0.000888896 0.001518471 0.000610237 9 6 -0.000892479 -0.001517165 0.000612036 10 6 0.000254200 -0.000114440 0.000006413 11 8 0.000030500 0.000000027 0.000008824 12 8 -0.000037857 0.000001917 0.000024072 13 8 -0.000037673 -0.000001760 0.000024018 14 6 -0.000075648 -0.000000451 0.000178524 15 6 -0.000076332 0.000000718 0.000177305 16 1 0.000000713 0.000020572 -0.000029211 17 1 0.000017787 0.000005421 0.000019160 18 1 0.000018514 -0.000005215 0.000019808 19 1 0.000000957 -0.000020668 -0.000029981 20 1 -0.000071213 -0.000061205 0.000042986 21 1 0.000039744 -0.000028532 -0.000133983 22 1 0.000036680 0.000028386 -0.000132679 23 1 -0.000070931 0.000060853 0.000042975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525605 RMS 0.000485351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001191017 RMS 0.000198299 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05721 0.00195 0.00386 0.00841 0.00959 Eigenvalues --- 0.01141 0.01237 0.01273 0.01758 0.01797 Eigenvalues --- 0.02256 0.02500 0.02742 0.03266 0.03342 Eigenvalues --- 0.03380 0.03475 0.03496 0.03755 0.03828 Eigenvalues --- 0.03894 0.04471 0.05027 0.05061 0.06634 Eigenvalues --- 0.06740 0.07204 0.07758 0.08027 0.08486 Eigenvalues --- 0.09290 0.11076 0.11083 0.11518 0.12309 Eigenvalues --- 0.13283 0.14259 0.16764 0.17223 0.26028 Eigenvalues --- 0.30818 0.31396 0.31603 0.32185 0.33519 Eigenvalues --- 0.34356 0.35260 0.35305 0.35659 0.36336 Eigenvalues --- 0.37313 0.38061 0.38693 0.39623 0.40786 Eigenvalues --- 0.40923 0.43634 0.50222 0.55598 0.61995 Eigenvalues --- 0.68207 1.17634 1.18591 Eigenvectors required to have negative eigenvalues: R9 R6 D66 D68 R15 1 0.55072 0.55058 -0.15058 0.15048 -0.13466 D75 D58 D74 D55 D12 1 0.12690 -0.12679 0.12494 -0.12487 -0.12257 RFO step: Lambda0=4.209509394D-05 Lambda=-1.63212917D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185604 RMS(Int)= 0.00000455 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63837 -0.00048 0.00000 0.00130 0.00130 2.63967 R2 2.63569 0.00117 0.00000 -0.00092 -0.00092 2.63477 R3 2.07776 0.00000 0.00000 -0.00003 -0.00003 2.07773 R4 2.63569 0.00117 0.00000 -0.00092 -0.00092 2.63477 R5 2.07776 0.00000 0.00000 -0.00003 -0.00003 2.07773 R6 4.09098 -0.00085 0.00000 0.01164 0.01164 4.10261 R7 2.81543 0.00016 0.00000 -0.00019 -0.00019 2.81524 R8 2.08298 0.00005 0.00000 -0.00003 -0.00003 2.08295 R9 4.09092 -0.00085 0.00000 0.01167 0.01167 4.10259 R10 2.81544 0.00016 0.00000 -0.00019 -0.00019 2.81525 R11 2.08298 0.00005 0.00000 -0.00003 -0.00003 2.08295 R12 2.81195 0.00017 0.00000 0.00041 0.00041 2.81235 R13 2.66373 0.00016 0.00000 0.00009 0.00009 2.66382 R14 2.30656 -0.00001 0.00000 -0.00010 -0.00010 2.30646 R15 2.66540 0.00119 0.00000 -0.00090 -0.00090 2.66450 R16 2.06472 0.00010 0.00000 -0.00004 -0.00004 2.06468 R17 2.81193 0.00017 0.00000 0.00042 0.00042 2.81235 R18 2.06471 0.00010 0.00000 -0.00003 -0.00003 2.06468 R19 2.66374 0.00016 0.00000 0.00009 0.00009 2.66382 R20 2.30656 -0.00001 0.00000 -0.00010 -0.00010 2.30646 R21 2.87638 0.00006 0.00000 -0.00007 -0.00007 2.87631 R22 2.12405 -0.00001 0.00000 0.00003 0.00003 2.12409 R23 2.12814 0.00000 0.00000 0.00001 0.00001 2.12814 R24 2.12814 0.00000 0.00000 0.00001 0.00001 2.12814 R25 2.12405 -0.00001 0.00000 0.00004 0.00004 2.12409 A1 2.06087 -0.00003 0.00000 0.00075 0.00075 2.06162 A2 2.10184 0.00000 0.00000 -0.00066 -0.00066 2.10119 A3 2.10751 0.00004 0.00000 0.00032 0.00032 2.10783 A4 2.06087 -0.00003 0.00000 0.00075 0.00075 2.06162 A5 2.10184 0.00000 0.00000 -0.00066 -0.00066 2.10119 A6 2.10751 0.00004 0.00000 0.00032 0.00032 2.10783 A7 1.62093 0.00003 0.00000 -0.00269 -0.00269 1.61824 A8 2.08773 -0.00003 0.00000 0.00154 0.00153 2.08926 A9 2.10264 0.00001 0.00000 0.00018 0.00018 2.10282 A10 1.74378 0.00001 0.00000 -0.00232 -0.00232 1.74146 A11 1.70218 0.00002 0.00000 0.00075 0.00074 1.70293 A12 2.02204 0.00000 0.00000 0.00000 0.00000 2.02204 A13 1.62097 0.00003 0.00000 -0.00273 -0.00273 1.61825 A14 2.08770 -0.00003 0.00000 0.00156 0.00155 2.08926 A15 2.10264 0.00001 0.00000 0.00018 0.00018 2.10282 A16 1.74378 0.00001 0.00000 -0.00231 -0.00231 1.74147 A17 1.70219 0.00002 0.00000 0.00074 0.00074 1.70293 A18 2.02205 0.00000 0.00000 -0.00001 -0.00001 2.02204 A19 1.90347 0.00000 0.00000 -0.00021 -0.00020 1.90327 A20 2.35359 -0.00001 0.00000 -0.00002 -0.00002 2.35356 A21 2.02612 0.00002 0.00000 0.00023 0.00023 2.02635 A22 1.73843 0.00012 0.00000 -0.00011 -0.00011 1.73832 A23 1.87546 -0.00003 0.00000 -0.00030 -0.00030 1.87516 A24 1.56879 0.00000 0.00000 -0.00527 -0.00526 1.56353 A25 1.86711 -0.00012 0.00000 0.00018 0.00018 1.86729 A26 2.10045 0.00004 0.00000 0.00115 0.00114 2.10159 A27 2.19720 0.00004 0.00000 0.00184 0.00183 2.19902 A28 1.87541 -0.00003 0.00000 -0.00025 -0.00025 1.87516 A29 1.73837 0.00012 0.00000 -0.00005 -0.00005 1.73832 A30 1.56880 0.00000 0.00000 -0.00529 -0.00529 1.56352 A31 1.86713 -0.00012 0.00000 0.00017 0.00017 1.86729 A32 2.19720 0.00004 0.00000 0.00183 0.00182 2.19902 A33 2.10048 0.00004 0.00000 0.00112 0.00111 2.10159 A34 1.90347 0.00000 0.00000 -0.00020 -0.00020 1.90327 A35 2.35359 -0.00001 0.00000 -0.00003 -0.00003 2.35357 A36 2.02612 0.00002 0.00000 0.00023 0.00023 2.02635 A37 1.88342 0.00025 0.00000 0.00009 0.00009 1.88351 A38 1.98054 0.00006 0.00000 0.00080 0.00080 1.98134 A39 1.92446 -0.00003 0.00000 -0.00034 -0.00034 1.92412 A40 1.87306 0.00001 0.00000 -0.00008 -0.00008 1.87298 A41 1.92065 -0.00002 0.00000 -0.00038 -0.00038 1.92027 A42 1.90512 -0.00003 0.00000 0.00002 0.00002 1.90514 A43 1.85508 0.00001 0.00000 -0.00005 -0.00005 1.85503 A44 1.98054 0.00006 0.00000 0.00081 0.00080 1.98134 A45 1.87305 0.00001 0.00000 -0.00007 -0.00007 1.87298 A46 1.92447 -0.00003 0.00000 -0.00035 -0.00035 1.92412 A47 1.90512 -0.00003 0.00000 0.00002 0.00002 1.90514 A48 1.92066 -0.00002 0.00000 -0.00039 -0.00039 1.92027 A49 1.85508 0.00001 0.00000 -0.00006 -0.00006 1.85503 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 -2.97064 -0.00009 0.00000 -0.00275 -0.00275 -2.97339 D3 2.97060 0.00009 0.00000 0.00280 0.00280 2.97340 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 1.19482 0.00002 0.00000 0.00174 0.00174 1.19656 D6 -0.60475 0.00000 0.00000 0.00577 0.00577 -0.59897 D7 2.94839 0.00006 0.00000 0.00097 0.00097 2.94936 D8 -1.77522 -0.00006 0.00000 -0.00095 -0.00095 -1.77617 D9 2.70840 -0.00008 0.00000 0.00308 0.00308 2.71148 D10 -0.02165 -0.00002 0.00000 -0.00171 -0.00172 -0.02337 D11 -1.19484 -0.00002 0.00000 -0.00172 -0.00172 -1.19656 D12 0.60471 0.00000 0.00000 -0.00575 -0.00575 0.59897 D13 -2.94837 -0.00006 0.00000 -0.00099 -0.00099 -2.94936 D14 1.77520 0.00006 0.00000 0.00097 0.00097 1.77617 D15 -2.70844 0.00008 0.00000 -0.00306 -0.00306 -2.71149 D16 0.02167 0.00002 0.00000 0.00170 0.00170 0.02337 D17 1.03595 0.00003 0.00000 0.00021 0.00021 1.03616 D18 2.97891 -0.00006 0.00000 0.00030 0.00030 2.97921 D19 -1.19585 -0.00001 0.00000 0.00040 0.00040 -1.19545 D20 -1.07132 0.00006 0.00000 -0.00036 -0.00036 -1.07168 D21 0.87164 -0.00003 0.00000 -0.00028 -0.00028 0.87137 D22 2.98007 0.00002 0.00000 -0.00017 -0.00018 2.97990 D23 -3.13099 0.00005 0.00000 0.00000 0.00000 -3.13099 D24 -1.18803 -0.00005 0.00000 0.00009 0.00009 -1.18793 D25 0.92040 0.00001 0.00000 0.00019 0.00019 0.92059 D26 -0.57855 -0.00002 0.00000 0.00539 0.00539 -0.57316 D27 -2.74216 -0.00002 0.00000 0.00557 0.00557 -2.73660 D28 1.52763 -0.00002 0.00000 0.00585 0.00585 1.53348 D29 1.15076 0.00000 0.00000 0.00122 0.00122 1.15198 D30 -1.01286 0.00001 0.00000 0.00140 0.00140 -1.01146 D31 -3.02625 0.00001 0.00000 0.00168 0.00168 -3.02457 D32 2.95616 0.00003 0.00000 0.00082 0.00082 2.95698 D33 0.79255 0.00004 0.00000 0.00100 0.00100 0.79355 D34 -1.22085 0.00004 0.00000 0.00128 0.00128 -1.21957 D35 -2.97870 0.00006 0.00000 -0.00051 -0.00050 -2.97920 D36 -1.03570 -0.00003 0.00000 -0.00044 -0.00045 -1.03615 D37 1.19609 0.00001 0.00000 -0.00063 -0.00063 1.19546 D38 -0.87145 0.00003 0.00000 0.00009 0.00009 -0.87136 D39 1.07154 -0.00006 0.00000 0.00015 0.00015 1.07169 D40 -2.97985 -0.00002 0.00000 -0.00004 -0.00004 -2.97989 D41 1.18823 0.00005 0.00000 -0.00028 -0.00028 1.18794 D42 3.13122 -0.00005 0.00000 -0.00022 -0.00022 3.13099 D43 -0.92018 -0.00001 0.00000 -0.00041 -0.00041 -0.92058 D44 0.57874 0.00002 0.00000 -0.00556 -0.00557 0.57318 D45 -1.52742 0.00002 0.00000 -0.00604 -0.00604 -1.53346 D46 2.74237 0.00002 0.00000 -0.00575 -0.00575 2.73661 D47 -1.15061 0.00000 0.00000 -0.00136 -0.00136 -1.15197 D48 3.02641 -0.00001 0.00000 -0.00184 -0.00184 3.02458 D49 1.01301 -0.00001 0.00000 -0.00155 -0.00155 1.01146 D50 -2.95602 -0.00003 0.00000 -0.00096 -0.00096 -2.95698 D51 1.22100 -0.00004 0.00000 -0.00143 -0.00143 1.21957 D52 -0.79240 -0.00004 0.00000 -0.00115 -0.00115 -0.79354 D53 1.93882 -0.00002 0.00000 0.00051 0.00050 1.93933 D54 -0.01073 0.00000 0.00000 0.00082 0.00082 -0.00991 D55 -2.67670 0.00006 0.00000 -0.00552 -0.00552 -2.68222 D56 -1.20585 -0.00001 0.00000 0.00060 0.00060 -1.20525 D57 3.12779 0.00001 0.00000 0.00091 0.00091 3.12870 D58 0.46182 0.00007 0.00000 -0.00543 -0.00543 0.45639 D59 0.01750 0.00001 0.00000 -0.00138 -0.00139 0.01611 D60 -3.12167 0.00000 0.00000 -0.00146 -0.00146 -3.12312 D61 -0.00014 0.00000 0.00000 0.00013 0.00013 -0.00001 D62 -1.85347 -0.00007 0.00000 0.00022 0.00022 -1.85326 D63 1.79753 0.00000 0.00000 -0.00620 -0.00620 1.79132 D64 1.85328 0.00007 0.00000 -0.00004 -0.00004 1.85325 D65 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 D66 -2.63223 0.00007 0.00000 -0.00637 -0.00638 -2.63861 D67 -1.79783 0.00000 0.00000 0.00647 0.00648 -1.79135 D68 2.63202 -0.00007 0.00000 0.00656 0.00656 2.63859 D69 -0.00016 0.00000 0.00000 0.00014 0.00014 -0.00002 D70 -1.93866 0.00002 0.00000 -0.00066 -0.00066 -1.93932 D71 1.20600 0.00001 0.00000 -0.00074 -0.00074 1.20526 D72 0.01082 0.00000 0.00000 -0.00090 -0.00090 0.00992 D73 -3.12771 -0.00001 0.00000 -0.00098 -0.00098 -3.12869 D74 2.67688 -0.00006 0.00000 0.00536 0.00536 2.68224 D75 -0.46164 -0.00007 0.00000 0.00528 0.00528 -0.45637 D76 -0.01753 -0.00001 0.00000 0.00141 0.00141 -0.01612 D77 3.12164 0.00000 0.00000 0.00148 0.00148 3.12312 D78 -0.00013 0.00000 0.00000 0.00012 0.00012 -0.00001 D79 2.08784 0.00003 0.00000 0.00057 0.00056 2.08840 D80 -2.16583 0.00002 0.00000 0.00029 0.00029 -2.16554 D81 2.16556 -0.00002 0.00000 -0.00004 -0.00004 2.16552 D82 -2.02966 0.00001 0.00000 0.00041 0.00041 -2.02925 D83 -0.00014 0.00000 0.00000 0.00013 0.00013 -0.00001 D84 -2.08812 -0.00003 0.00000 -0.00030 -0.00030 -2.08843 D85 -0.00015 0.00000 0.00000 0.00014 0.00014 -0.00001 D86 2.02937 -0.00001 0.00000 -0.00014 -0.00014 2.02923 Item Value Threshold Converged? Maximum Force 0.001191 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.007399 0.001800 NO RMS Displacement 0.001856 0.001200 NO Predicted change in Energy= 1.290224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304899 0.698002 -0.664504 2 6 0 -2.304706 -0.698852 -0.664156 3 6 0 -1.369386 -1.355715 0.134387 4 6 0 -1.369756 1.355519 0.133712 5 1 0 -2.913047 1.253935 -1.392489 6 1 0 -2.912700 -1.255314 -1.391867 7 6 0 1.426823 1.140014 -0.238082 8 6 0 0.294116 0.704829 -1.099723 9 6 0 0.294311 -0.705166 -1.099380 10 6 0 1.427141 -1.139620 -0.237535 11 8 0 2.078994 0.000411 0.274800 12 8 0 1.888029 -2.218449 0.099202 13 8 0 1.887406 2.219134 0.098139 14 6 0 -0.964806 -0.760755 1.438892 15 6 0 -0.965021 0.761320 1.438516 16 1 0 0.046019 -1.145405 1.744989 17 1 0 -1.691764 -1.130215 2.215604 18 1 0 -1.692092 1.130957 2.215037 19 1 0 0.045691 1.146406 1.744434 20 1 0 -1.210604 -2.441603 0.031461 21 1 0 -0.064011 -1.347535 -1.907279 22 1 0 -0.064366 1.346704 -1.907945 23 1 0 -1.211276 2.441400 0.030249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396854 0.000000 3 C 2.393985 1.394262 0.000000 4 C 1.394263 2.393985 2.711234 0.000000 5 H 1.099486 2.171157 3.394777 2.172868 0.000000 6 H 2.171157 1.099486 2.172867 3.394777 2.509249 7 C 3.781925 4.181779 3.766454 2.829404 4.492228 8 C 2.635212 2.985618 2.921662 2.170998 3.266975 9 C 2.985613 2.635213 2.171009 2.921653 3.769766 10 C 4.181780 3.781927 2.829415 3.766454 5.089230 11 O 4.537338 4.537338 3.708115 3.708113 5.410328 12 O 5.164259 4.524480 3.369911 4.836073 6.110068 13 O 4.524477 5.164256 4.836068 3.369897 5.118392 14 C 2.889307 2.494389 1.489763 2.519146 3.983885 15 C 2.494388 2.889305 2.519146 1.489764 3.471608 16 H 3.838049 3.395483 2.154447 3.294731 4.935248 17 H 3.466025 2.975700 2.118075 3.258349 4.493778 18 H 2.975691 3.466013 3.258340 2.118075 3.810524 19 H 3.395486 3.838054 3.294739 2.154448 4.313465 20 H 3.396905 2.172125 1.102252 3.801831 4.310794 21 H 3.278764 2.643267 2.423319 3.630030 3.892257 22 H 2.643283 3.278785 3.630050 2.423320 2.896426 23 H 2.172125 3.396906 3.801832 1.102252 2.516005 6 7 8 9 10 6 H 0.000000 7 C 5.089231 0.000000 8 C 3.769772 1.488233 0.000000 9 C 3.266975 2.330045 1.409995 0.000000 10 C 4.492226 2.279634 2.330045 1.488232 0.000000 11 O 5.410326 1.409634 2.360362 2.360361 1.409635 12 O 5.118390 3.406721 3.538861 2.503310 1.220525 13 O 6.110067 1.220525 2.503311 3.538861 3.406721 14 C 3.471610 3.484976 3.190202 2.833953 2.945396 15 C 3.983883 2.945388 2.833951 3.190206 3.484991 16 H 4.313463 3.326008 3.402544 2.888927 2.416182 17 H 3.810535 4.571662 4.278142 3.887708 3.968066 18 H 4.493765 3.968061 3.887704 4.278143 4.571679 19 H 4.935253 2.416182 2.888934 3.402560 3.326037 20 H 2.516004 4.456080 3.666578 2.561012 2.953848 21 H 2.896409 3.346148 2.234413 1.092581 2.248291 22 H 3.892279 2.248290 1.092582 2.234412 3.346143 23 H 4.310795 2.953841 2.561000 3.666570 4.456081 11 12 13 14 15 11 O 0.000000 12 O 2.233975 0.000000 13 O 2.233975 4.437583 0.000000 14 C 3.346521 3.472507 4.337335 0.000000 15 C 3.346527 4.337359 3.472488 1.522075 0.000000 16 H 2.758141 2.693147 4.174080 1.124019 2.179846 17 H 4.389037 4.298642 5.339687 1.126166 2.170236 18 H 4.389048 5.339714 4.298627 2.170236 1.126166 19 H 2.758160 4.174117 2.693130 2.179846 1.124019 20 H 4.104156 3.107396 5.596836 2.206020 3.506968 21 H 3.342290 2.931709 4.533306 3.514627 4.056283 22 H 3.342285 4.533299 2.931709 4.056290 3.514634 23 H 4.104158 5.596842 3.107386 3.506968 2.206021 16 17 18 19 20 16 H 0.000000 17 H 1.800444 0.000000 18 H 2.902378 2.261172 0.000000 19 H 2.291812 2.902370 1.800444 0.000000 20 H 2.489058 2.592631 4.214620 4.169696 0.000000 21 H 3.659512 4.437902 5.078097 4.423437 2.504071 22 H 4.423428 5.078110 4.437906 3.659522 4.407542 23 H 4.169688 4.214627 2.592632 2.489058 4.883003 21 22 23 21 H 0.000000 22 H 2.694240 0.000000 23 H 4.407524 2.504068 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.306612 0.698415 -0.663735 2 6 0 -2.306609 -0.698439 -0.663723 3 6 0 -1.371125 -1.355620 0.134367 4 6 0 -1.371128 1.355613 0.134342 5 1 0 -2.914916 1.254605 -1.391394 6 1 0 -2.914908 -1.254644 -1.391374 7 6 0 1.425304 1.139819 -0.238388 8 6 0 0.292266 0.704994 -1.099775 9 6 0 0.292269 -0.705001 -1.099770 10 6 0 1.425314 -1.139815 -0.238388 11 8 0 2.077483 0.000005 0.274014 12 8 0 1.886162 -2.218787 0.097945 13 8 0 1.886140 2.218796 0.097946 14 6 0 -0.966052 -0.761029 1.438886 15 6 0 -0.966061 0.761047 1.438875 16 1 0 0.044818 -1.145889 1.744572 17 1 0 -1.692813 -1.130576 2.215740 18 1 0 -1.692836 1.130596 2.215715 19 1 0 0.044801 1.145923 1.744566 20 1 0 -1.212522 -2.441505 0.031130 21 1 0 -0.066395 -1.347128 -1.907710 22 1 0 -0.066385 1.347112 -1.907729 23 1 0 -1.212533 2.441498 0.031089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200456 0.8807016 0.6753139 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5462357443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000194 0.000042 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504200123775E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038625 0.000092399 0.000057110 2 6 0.000038313 -0.000092175 0.000057072 3 6 -0.000156958 0.000001576 0.000062238 4 6 -0.000157476 -0.000001573 0.000062737 5 1 0.000009620 0.000000483 -0.000012214 6 1 0.000009526 -0.000000511 -0.000012123 7 6 -0.000039194 -0.000014403 0.000000121 8 6 0.000125564 -0.000112610 -0.000089733 9 6 0.000125447 0.000112621 -0.000089888 10 6 -0.000039456 0.000014173 0.000000779 11 8 0.000001115 -0.000000023 -0.000004122 12 8 0.000004327 -0.000004453 0.000000487 13 8 0.000004355 0.000004528 0.000000528 14 6 0.000006660 0.000000352 -0.000020220 15 6 0.000006623 -0.000000345 -0.000020707 16 1 -0.000000291 -0.000002431 0.000003559 17 1 -0.000002137 -0.000000879 -0.000001029 18 1 -0.000002136 0.000000914 -0.000001049 19 1 -0.000000282 0.000002447 0.000003507 20 1 0.000017147 0.000009376 -0.000010726 21 1 -0.000003035 0.000005650 0.000011975 22 1 -0.000003481 -0.000005693 0.000012429 23 1 0.000017125 -0.000009424 -0.000010732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157476 RMS 0.000048632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121309 RMS 0.000018884 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06537 0.00195 0.00386 0.00839 0.00959 Eigenvalues --- 0.01141 0.01272 0.01273 0.01758 0.01846 Eigenvalues --- 0.02263 0.02500 0.02761 0.03266 0.03342 Eigenvalues --- 0.03380 0.03476 0.03497 0.03755 0.03830 Eigenvalues --- 0.03894 0.04472 0.05030 0.05062 0.06634 Eigenvalues --- 0.06840 0.07204 0.07759 0.08027 0.08493 Eigenvalues --- 0.09291 0.11075 0.11083 0.11518 0.12317 Eigenvalues --- 0.13284 0.14259 0.16764 0.17224 0.26030 Eigenvalues --- 0.30818 0.31396 0.31603 0.32185 0.33520 Eigenvalues --- 0.34358 0.35260 0.35305 0.35659 0.36336 Eigenvalues --- 0.37313 0.38061 0.38693 0.39623 0.40786 Eigenvalues --- 0.40934 0.43634 0.50219 0.55599 0.61995 Eigenvalues --- 0.68204 1.17634 1.18591 Eigenvectors required to have negative eigenvalues: R9 R6 D68 D66 R15 1 0.55605 0.55579 0.14840 -0.14814 -0.13821 R1 D58 D75 D55 D74 1 0.12546 -0.12349 0.12335 -0.12201 0.12178 RFO step: Lambda0=5.341588790D-07 Lambda=-2.14163214D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027115 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63967 0.00005 0.00000 -0.00017 -0.00017 2.63950 R2 2.63477 -0.00008 0.00000 0.00021 0.00021 2.63499 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.63477 -0.00008 0.00000 0.00021 0.00021 2.63498 R5 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R6 4.10261 0.00012 0.00000 -0.00116 -0.00116 4.10145 R7 2.81524 -0.00002 0.00000 0.00000 0.00000 2.81525 R8 2.08295 -0.00001 0.00000 -0.00001 -0.00001 2.08295 R9 4.10259 0.00012 0.00000 -0.00114 -0.00114 4.10145 R10 2.81525 -0.00002 0.00000 0.00000 0.00000 2.81525 R11 2.08295 -0.00001 0.00000 -0.00001 -0.00001 2.08295 R12 2.81235 -0.00003 0.00000 -0.00008 -0.00008 2.81227 R13 2.66382 -0.00001 0.00000 0.00000 0.00000 2.66382 R14 2.30646 0.00001 0.00000 0.00002 0.00002 2.30648 R15 2.66450 -0.00008 0.00000 0.00021 0.00021 2.66472 R16 2.06468 -0.00001 0.00000 -0.00001 -0.00001 2.06467 R17 2.81235 -0.00003 0.00000 -0.00008 -0.00008 2.81227 R18 2.06468 -0.00001 0.00000 0.00000 0.00000 2.06467 R19 2.66382 -0.00001 0.00000 0.00000 0.00000 2.66382 R20 2.30646 0.00001 0.00000 0.00002 0.00002 2.30648 R21 2.87631 0.00000 0.00000 0.00001 0.00001 2.87631 R22 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R23 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R24 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R25 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A1 2.06162 0.00000 0.00000 -0.00010 -0.00010 2.06152 A2 2.10119 0.00000 0.00000 0.00010 0.00010 2.10129 A3 2.10783 0.00000 0.00000 -0.00004 -0.00004 2.10780 A4 2.06162 0.00000 0.00000 -0.00010 -0.00010 2.06152 A5 2.10119 0.00000 0.00000 0.00010 0.00010 2.10129 A6 2.10783 0.00000 0.00000 -0.00004 -0.00004 2.10780 A7 1.61824 0.00000 0.00000 0.00027 0.00027 1.61851 A8 2.08926 0.00000 0.00000 -0.00019 -0.00019 2.08907 A9 2.10282 0.00000 0.00000 -0.00001 -0.00001 2.10282 A10 1.74146 0.00000 0.00000 0.00038 0.00038 1.74184 A11 1.70293 -0.00001 0.00000 -0.00029 -0.00029 1.70264 A12 2.02204 0.00000 0.00000 0.00005 0.00005 2.02209 A13 1.61825 0.00000 0.00000 0.00026 0.00026 1.61851 A14 2.08926 0.00000 0.00000 -0.00019 -0.00019 2.08907 A15 2.10282 0.00000 0.00000 -0.00001 -0.00001 2.10282 A16 1.74147 0.00000 0.00000 0.00037 0.00037 1.74184 A17 1.70293 -0.00001 0.00000 -0.00029 -0.00029 1.70264 A18 2.02204 0.00000 0.00000 0.00005 0.00005 2.02209 A19 1.90327 0.00000 0.00000 0.00003 0.00003 1.90329 A20 2.35356 0.00000 0.00000 0.00001 0.00001 2.35357 A21 2.02635 0.00000 0.00000 -0.00003 -0.00003 2.02632 A22 1.73832 -0.00002 0.00000 -0.00017 -0.00017 1.73815 A23 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A24 1.56353 0.00000 0.00000 0.00070 0.00070 1.56422 A25 1.86729 0.00001 0.00000 -0.00003 -0.00003 1.86726 A26 2.10159 0.00000 0.00000 -0.00003 -0.00003 2.10156 A27 2.19902 0.00000 0.00000 -0.00024 -0.00024 2.19878 A28 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A29 1.73832 -0.00002 0.00000 -0.00017 -0.00017 1.73815 A30 1.56352 0.00001 0.00000 0.00070 0.00070 1.56422 A31 1.86729 0.00001 0.00000 -0.00003 -0.00003 1.86726 A32 2.19902 0.00000 0.00000 -0.00024 -0.00024 2.19878 A33 2.10159 0.00000 0.00000 -0.00003 -0.00004 2.10156 A34 1.90327 0.00000 0.00000 0.00003 0.00003 1.90329 A35 2.35357 0.00000 0.00000 0.00001 0.00001 2.35357 A36 2.02635 0.00000 0.00000 -0.00003 -0.00003 2.02631 A37 1.88351 -0.00002 0.00000 0.00001 0.00001 1.88351 A38 1.98134 0.00000 0.00000 -0.00009 -0.00009 1.98125 A39 1.92412 0.00000 0.00000 0.00003 0.00003 1.92415 A40 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A41 1.92027 0.00000 0.00000 0.00003 0.00003 1.92030 A42 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A43 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A44 1.98134 0.00000 0.00000 -0.00009 -0.00009 1.98125 A45 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A46 1.92412 0.00000 0.00000 0.00003 0.00003 1.92415 A47 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A48 1.92027 0.00000 0.00000 0.00003 0.00003 1.92030 A49 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.97339 0.00001 0.00000 0.00028 0.00028 -2.97312 D3 2.97340 -0.00001 0.00000 -0.00028 -0.00028 2.97312 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.19656 0.00000 0.00000 -0.00014 -0.00014 1.19642 D6 -0.59897 0.00000 0.00000 -0.00070 -0.00070 -0.59967 D7 2.94936 -0.00001 0.00000 -0.00032 -0.00032 2.94904 D8 -1.77617 0.00001 0.00000 0.00013 0.00013 -1.77604 D9 2.71148 0.00001 0.00000 -0.00043 -0.00043 2.71105 D10 -0.02337 0.00000 0.00000 -0.00005 -0.00005 -0.02342 D11 -1.19656 0.00000 0.00000 0.00014 0.00014 -1.19642 D12 0.59897 0.00000 0.00000 0.00071 0.00071 0.59967 D13 -2.94936 0.00001 0.00000 0.00032 0.00032 -2.94904 D14 1.77617 -0.00001 0.00000 -0.00013 -0.00013 1.77604 D15 -2.71149 -0.00001 0.00000 0.00044 0.00044 -2.71105 D16 0.02337 0.00000 0.00000 0.00005 0.00005 0.02342 D17 1.03616 0.00000 0.00000 0.00000 0.00000 1.03616 D18 2.97921 0.00000 0.00000 -0.00010 -0.00010 2.97911 D19 -1.19545 0.00000 0.00000 -0.00002 -0.00002 -1.19546 D20 -1.07168 0.00000 0.00000 0.00007 0.00007 -1.07161 D21 0.87137 0.00000 0.00000 -0.00003 -0.00003 0.87134 D22 2.97990 0.00000 0.00000 0.00005 0.00005 2.97995 D23 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D24 -1.18793 0.00000 0.00000 -0.00010 -0.00010 -1.18803 D25 0.92059 0.00000 0.00000 -0.00001 -0.00001 0.92058 D26 -0.57316 0.00000 0.00000 -0.00068 -0.00068 -0.57384 D27 -2.73660 0.00000 0.00000 -0.00069 -0.00069 -2.73729 D28 1.53348 0.00000 0.00000 -0.00072 -0.00072 1.53275 D29 1.15198 0.00000 0.00000 -0.00018 -0.00018 1.15179 D30 -1.01146 0.00000 0.00000 -0.00019 -0.00019 -1.01165 D31 -3.02457 0.00000 0.00000 -0.00022 -0.00022 -3.02479 D32 2.95698 -0.00001 0.00000 -0.00030 -0.00030 2.95668 D33 0.79355 -0.00001 0.00000 -0.00031 -0.00031 0.79324 D34 -1.21957 -0.00001 0.00000 -0.00034 -0.00034 -1.21990 D35 -2.97920 0.00000 0.00000 0.00009 0.00009 -2.97911 D36 -1.03615 0.00000 0.00000 -0.00001 -0.00001 -1.03616 D37 1.19546 0.00000 0.00000 0.00001 0.00001 1.19546 D38 -0.87136 0.00000 0.00000 0.00002 0.00002 -0.87134 D39 1.07169 0.00000 0.00000 -0.00008 -0.00008 1.07161 D40 -2.97989 0.00000 0.00000 -0.00007 -0.00007 -2.97995 D41 1.18794 0.00000 0.00000 0.00009 0.00009 1.18803 D42 3.13099 0.00000 0.00000 -0.00001 -0.00001 3.13098 D43 -0.92058 0.00000 0.00000 0.00000 0.00000 -0.92058 D44 0.57318 0.00000 0.00000 0.00067 0.00067 0.57384 D45 -1.53346 0.00000 0.00000 0.00070 0.00070 -1.53276 D46 2.73661 0.00000 0.00000 0.00067 0.00067 2.73728 D47 -1.15197 0.00000 0.00000 0.00018 0.00018 -1.15180 D48 3.02458 0.00000 0.00000 0.00021 0.00021 3.02479 D49 1.01146 0.00000 0.00000 0.00018 0.00018 1.01165 D50 -2.95698 0.00001 0.00000 0.00029 0.00029 -2.95669 D51 1.21957 0.00001 0.00000 0.00033 0.00033 1.21990 D52 -0.79354 0.00001 0.00000 0.00030 0.00030 -0.79325 D53 1.93933 0.00000 0.00000 -0.00009 -0.00009 1.93924 D54 -0.00991 0.00000 0.00000 -0.00002 -0.00002 -0.00992 D55 -2.68222 -0.00001 0.00000 0.00062 0.00062 -2.68160 D56 -1.20525 0.00000 0.00000 -0.00003 -0.00003 -1.20528 D57 3.12870 0.00000 0.00000 0.00004 0.00004 3.12874 D58 0.45639 -0.00001 0.00000 0.00068 0.00068 0.45707 D59 0.01611 0.00000 0.00000 0.00002 0.00002 0.01613 D60 -3.12312 0.00000 0.00000 -0.00003 -0.00003 -3.12315 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 -1.85326 0.00002 0.00000 0.00021 0.00021 -1.85305 D63 1.79132 0.00000 0.00000 0.00083 0.00083 1.79215 D64 1.85325 -0.00001 0.00000 -0.00019 -0.00019 1.85305 D65 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D66 -2.63861 -0.00001 0.00000 0.00063 0.00063 -2.63799 D67 -1.79135 0.00000 0.00000 -0.00080 -0.00080 -1.79215 D68 2.63859 0.00001 0.00000 -0.00060 -0.00060 2.63798 D69 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D70 -1.93932 0.00000 0.00000 0.00008 0.00008 -1.93924 D71 1.20526 0.00000 0.00000 0.00002 0.00002 1.20528 D72 0.00992 0.00000 0.00000 0.00001 0.00001 0.00992 D73 -3.12869 0.00000 0.00000 -0.00005 -0.00005 -3.12874 D74 2.68224 0.00001 0.00000 -0.00065 -0.00065 2.68160 D75 -0.45637 0.00001 0.00000 -0.00070 -0.00070 -0.45707 D76 -0.01612 0.00000 0.00000 -0.00002 -0.00002 -0.01613 D77 3.12312 0.00000 0.00000 0.00003 0.00003 3.12315 D78 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D79 2.08840 0.00000 0.00000 -0.00002 -0.00002 2.08839 D80 -2.16554 0.00000 0.00000 0.00001 0.00001 -2.16553 D81 2.16552 0.00000 0.00000 0.00002 0.00002 2.16554 D82 -2.02925 0.00000 0.00000 -0.00001 -0.00001 -2.02926 D83 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D84 -2.08843 0.00000 0.00000 0.00004 0.00004 -2.08838 D85 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D86 2.02923 0.00000 0.00000 0.00004 0.00004 2.02927 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001243 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy= 1.600000D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3969 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3943 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3943 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,9) 2.171 -DE/DX = 0.0001 ! ! R7 R(3,14) 1.4898 -DE/DX = 0.0 ! ! R8 R(3,20) 1.1023 -DE/DX = 0.0 ! ! R9 R(4,8) 2.171 -DE/DX = 0.0001 ! ! R10 R(4,15) 1.4898 -DE/DX = 0.0 ! ! R11 R(4,23) 1.1023 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4882 -DE/DX = 0.0 ! ! R13 R(7,11) 1.4096 -DE/DX = 0.0 ! ! R14 R(7,13) 1.2205 -DE/DX = 0.0 ! ! R15 R(8,9) 1.41 -DE/DX = -0.0001 ! ! R16 R(8,22) 1.0926 -DE/DX = 0.0 ! ! R17 R(9,10) 1.4882 -DE/DX = 0.0 ! ! R18 R(9,21) 1.0926 -DE/DX = 0.0 ! ! R19 R(10,11) 1.4096 -DE/DX = 0.0 ! ! R20 R(10,12) 1.2205 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5221 -DE/DX = 0.0 ! ! R22 R(14,16) 1.124 -DE/DX = 0.0 ! ! R23 R(14,17) 1.1262 -DE/DX = 0.0 ! ! R24 R(15,18) 1.1262 -DE/DX = 0.0 ! ! R25 R(15,19) 1.124 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1222 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.3892 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.77 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1222 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.3892 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.77 -DE/DX = 0.0 ! ! A7 A(2,3,9) 92.7182 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.7058 -DE/DX = 0.0 ! ! A9 A(2,3,20) 120.4828 -DE/DX = 0.0 ! ! A10 A(9,3,14) 99.7784 -DE/DX = 0.0 ! ! A11 A(9,3,20) 97.5706 -DE/DX = 0.0 ! ! A12 A(14,3,20) 115.8541 -DE/DX = 0.0 ! ! A13 A(1,4,8) 92.7186 -DE/DX = 0.0 ! ! A14 A(1,4,15) 119.7056 -DE/DX = 0.0 ! ! A15 A(1,4,23) 120.4828 -DE/DX = 0.0 ! ! A16 A(8,4,15) 99.7788 -DE/DX = 0.0 ! ! A17 A(8,4,23) 97.5705 -DE/DX = 0.0 ! ! A18 A(15,4,23) 115.8541 -DE/DX = 0.0 ! ! A19 A(8,7,11) 109.0492 -DE/DX = 0.0 ! ! A20 A(8,7,13) 134.8493 -DE/DX = 0.0 ! ! A21 A(11,7,13) 116.1013 -DE/DX = 0.0 ! ! A22 A(4,8,7) 99.5984 -DE/DX = 0.0 ! ! A23 A(4,8,9) 107.4388 -DE/DX = 0.0 ! ! A24 A(4,8,22) 89.5835 -DE/DX = 0.0 ! ! A25 A(7,8,9) 106.988 -DE/DX = 0.0 ! ! A26 A(7,8,22) 120.4122 -DE/DX = 0.0 ! ! A27 A(9,8,22) 125.9947 -DE/DX = 0.0 ! ! A28 A(3,9,8) 107.4387 -DE/DX = 0.0 ! ! A29 A(3,9,10) 99.5984 -DE/DX = 0.0 ! ! A30 A(3,9,21) 89.5828 -DE/DX = 0.0 ! ! A31 A(8,9,10) 106.988 -DE/DX = 0.0 ! ! A32 A(8,9,21) 125.9948 -DE/DX = 0.0 ! ! A33 A(10,9,21) 120.4124 -DE/DX = 0.0 ! ! A34 A(9,10,11) 109.0492 -DE/DX = 0.0 ! ! A35 A(9,10,12) 134.8493 -DE/DX = 0.0 ! ! A36 A(11,10,12) 116.1012 -DE/DX = 0.0 ! ! A37 A(7,11,10) 107.9169 -DE/DX = 0.0 ! ! A38 A(3,14,15) 113.5226 -DE/DX = 0.0 ! ! A39 A(3,14,16) 110.2439 -DE/DX = 0.0 ! ! A40 A(3,14,17) 107.3138 -DE/DX = 0.0 ! ! A41 A(15,14,16) 110.0234 -DE/DX = 0.0 ! ! A42 A(15,14,17) 109.1564 -DE/DX = 0.0 ! ! A43 A(16,14,17) 106.2853 -DE/DX = 0.0 ! ! A44 A(4,15,14) 113.5225 -DE/DX = 0.0 ! ! A45 A(4,15,18) 107.3138 -DE/DX = 0.0 ! ! A46 A(4,15,19) 110.244 -DE/DX = 0.0 ! ! A47 A(14,15,18) 109.1564 -DE/DX = 0.0 ! ! A48 A(14,15,19) 110.0234 -DE/DX = 0.0 ! ! A49 A(18,15,19) 106.2853 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -170.3629 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 170.3632 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 68.558 -DE/DX = 0.0 ! ! D6 D(2,1,4,15) -34.3187 -DE/DX = 0.0 ! ! D7 D(2,1,4,23) 168.986 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -101.7668 -DE/DX = 0.0 ! ! D9 D(5,1,4,15) 155.3565 -DE/DX = 0.0 ! ! D10 D(5,1,4,23) -1.3388 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) -68.5579 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 34.3182 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) -168.9857 -DE/DX = 0.0 ! ! D14 D(6,2,3,9) 101.7669 -DE/DX = 0.0 ! ! D15 D(6,2,3,14) -155.3571 -DE/DX = 0.0 ! ! D16 D(6,2,3,20) 1.339 -DE/DX = 0.0 ! ! D17 D(2,3,9,8) 59.3675 -DE/DX = 0.0 ! ! D18 D(2,3,9,10) 170.6962 -DE/DX = 0.0 ! ! D19 D(2,3,9,21) -68.494 -DE/DX = 0.0 ! ! D20 D(14,3,9,8) -61.403 -DE/DX = 0.0 ! ! D21 D(14,3,9,10) 49.9257 -DE/DX = 0.0 ! ! D22 D(14,3,9,21) 170.7355 -DE/DX = 0.0 ! ! D23 D(20,3,9,8) -179.3923 -DE/DX = 0.0 ! ! D24 D(20,3,9,10) -68.0636 -DE/DX = 0.0 ! ! D25 D(20,3,9,21) 52.7462 -DE/DX = 0.0 ! ! D26 D(2,3,14,15) -32.8396 -DE/DX = 0.0 ! ! D27 D(2,3,14,16) -156.7954 -DE/DX = 0.0 ! ! D28 D(2,3,14,17) 87.8617 -DE/DX = 0.0 ! ! D29 D(9,3,14,15) 66.0035 -DE/DX = 0.0 ! ! D30 D(9,3,14,16) -57.9522 -DE/DX = 0.0 ! ! D31 D(9,3,14,17) -173.2951 -DE/DX = 0.0 ! ! D32 D(20,3,14,15) 169.4227 -DE/DX = 0.0 ! ! D33 D(20,3,14,16) 45.467 -DE/DX = 0.0 ! ! D34 D(20,3,14,17) -69.8759 -DE/DX = 0.0 ! ! D35 D(1,4,8,7) -170.6956 -DE/DX = 0.0 ! ! D36 D(1,4,8,9) -59.367 -DE/DX = 0.0 ! ! D37 D(1,4,8,22) 68.4946 -DE/DX = 0.0 ! ! D38 D(15,4,8,7) -49.9252 -DE/DX = 0.0 ! ! D39 D(15,4,8,9) 61.4034 -DE/DX = 0.0 ! ! D40 D(15,4,8,22) -170.7349 -DE/DX = 0.0 ! ! D41 D(23,4,8,7) 68.0642 -DE/DX = 0.0 ! ! D42 D(23,4,8,9) 179.3928 -DE/DX = 0.0 ! ! D43 D(23,4,8,22) -52.7456 -DE/DX = 0.0 ! ! D44 D(1,4,15,14) 32.8406 -DE/DX = 0.0 ! ! D45 D(1,4,15,18) -87.8607 -DE/DX = 0.0 ! ! D46 D(1,4,15,19) 156.7964 -DE/DX = 0.0 ! ! D47 D(8,4,15,14) -66.0032 -DE/DX = 0.0 ! ! D48 D(8,4,15,18) 173.2955 -DE/DX = 0.0 ! ! D49 D(8,4,15,19) 57.9526 -DE/DX = 0.0 ! ! D50 D(23,4,15,14) -169.4225 -DE/DX = 0.0 ! ! D51 D(23,4,15,18) 69.8762 -DE/DX = 0.0 ! ! D52 D(23,4,15,19) -45.4667 -DE/DX = 0.0 ! ! D53 D(11,7,8,4) 111.1153 -DE/DX = 0.0 ! ! D54 D(11,7,8,9) -0.5677 -DE/DX = 0.0 ! ! D55 D(11,7,8,22) -153.6799 -DE/DX = 0.0 ! ! D56 D(13,7,8,4) -69.0556 -DE/DX = 0.0 ! ! D57 D(13,7,8,9) 179.2613 -DE/DX = 0.0 ! ! D58 D(13,7,8,22) 26.1491 -DE/DX = 0.0 ! ! D59 D(8,7,11,10) 0.9232 -DE/DX = 0.0 ! ! D60 D(13,7,11,10) -178.9419 -DE/DX = 0.0 ! ! D61 D(4,8,9,3) -0.0003 -DE/DX = 0.0 ! ! D62 D(4,8,9,10) -106.1838 -DE/DX = 0.0 ! ! D63 D(4,8,9,21) 102.6352 -DE/DX = 0.0 ! ! D64 D(7,8,9,3) 106.1831 -DE/DX = 0.0 ! ! D65 D(7,8,9,10) -0.0004 -DE/DX = 0.0 ! ! D66 D(7,8,9,21) -151.1814 -DE/DX = 0.0 ! ! D67 D(22,8,9,3) -102.6367 -DE/DX = 0.0 ! ! D68 D(22,8,9,10) 151.1799 -DE/DX = 0.0 ! ! D69 D(22,8,9,21) -0.0012 -DE/DX = 0.0 ! ! D70 D(3,9,10,11) -111.1147 -DE/DX = 0.0 ! ! D71 D(3,9,10,12) 69.0562 -DE/DX = 0.0 ! ! D72 D(8,9,10,11) 0.5683 -DE/DX = 0.0 ! ! D73 D(8,9,10,12) -179.2608 -DE/DX = 0.0 ! ! D74 D(21,9,10,11) 153.6813 -DE/DX = 0.0 ! ! D75 D(21,9,10,12) -26.1478 -DE/DX = 0.0 ! ! D76 D(9,10,11,7) -0.9234 -DE/DX = 0.0 ! ! D77 D(12,10,11,7) 178.9417 -DE/DX = 0.0 ! ! D78 D(3,14,15,4) -0.0006 -DE/DX = 0.0 ! ! D79 D(3,14,15,18) 119.6567 -DE/DX = 0.0 ! ! D80 D(3,14,15,19) -124.0762 -DE/DX = 0.0 ! ! D81 D(16,14,15,4) 124.075 -DE/DX = 0.0 ! ! D82 D(16,14,15,18) -116.2677 -DE/DX = 0.0 ! ! D83 D(16,14,15,19) -0.0006 -DE/DX = 0.0 ! ! D84 D(17,14,15,4) -119.658 -DE/DX = 0.0 ! ! D85 D(17,14,15,18) -0.0007 -DE/DX = 0.0 ! ! D86 D(17,14,15,19) 116.2664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304899 0.698002 -0.664504 2 6 0 -2.304706 -0.698852 -0.664156 3 6 0 -1.369386 -1.355715 0.134387 4 6 0 -1.369756 1.355519 0.133712 5 1 0 -2.913047 1.253935 -1.392489 6 1 0 -2.912700 -1.255314 -1.391867 7 6 0 1.426823 1.140014 -0.238082 8 6 0 0.294116 0.704829 -1.099723 9 6 0 0.294311 -0.705166 -1.099380 10 6 0 1.427141 -1.139620 -0.237535 11 8 0 2.078994 0.000411 0.274800 12 8 0 1.888029 -2.218449 0.099202 13 8 0 1.887406 2.219134 0.098139 14 6 0 -0.964806 -0.760755 1.438892 15 6 0 -0.965021 0.761320 1.438516 16 1 0 0.046019 -1.145405 1.744989 17 1 0 -1.691764 -1.130215 2.215604 18 1 0 -1.692092 1.130957 2.215037 19 1 0 0.045691 1.146406 1.744434 20 1 0 -1.210604 -2.441603 0.031461 21 1 0 -0.064011 -1.347535 -1.907279 22 1 0 -0.064366 1.346704 -1.907945 23 1 0 -1.211276 2.441400 0.030249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396854 0.000000 3 C 2.393985 1.394262 0.000000 4 C 1.394263 2.393985 2.711234 0.000000 5 H 1.099486 2.171157 3.394777 2.172868 0.000000 6 H 2.171157 1.099486 2.172867 3.394777 2.509249 7 C 3.781925 4.181779 3.766454 2.829404 4.492228 8 C 2.635212 2.985618 2.921662 2.170998 3.266975 9 C 2.985613 2.635213 2.171009 2.921653 3.769766 10 C 4.181780 3.781927 2.829415 3.766454 5.089230 11 O 4.537338 4.537338 3.708115 3.708113 5.410328 12 O 5.164259 4.524480 3.369911 4.836073 6.110068 13 O 4.524477 5.164256 4.836068 3.369897 5.118392 14 C 2.889307 2.494389 1.489763 2.519146 3.983885 15 C 2.494388 2.889305 2.519146 1.489764 3.471608 16 H 3.838049 3.395483 2.154447 3.294731 4.935248 17 H 3.466025 2.975700 2.118075 3.258349 4.493778 18 H 2.975691 3.466013 3.258340 2.118075 3.810524 19 H 3.395486 3.838054 3.294739 2.154448 4.313465 20 H 3.396905 2.172125 1.102252 3.801831 4.310794 21 H 3.278764 2.643267 2.423319 3.630030 3.892257 22 H 2.643283 3.278785 3.630050 2.423320 2.896426 23 H 2.172125 3.396906 3.801832 1.102252 2.516005 6 7 8 9 10 6 H 0.000000 7 C 5.089231 0.000000 8 C 3.769772 1.488233 0.000000 9 C 3.266975 2.330045 1.409995 0.000000 10 C 4.492226 2.279634 2.330045 1.488232 0.000000 11 O 5.410326 1.409634 2.360362 2.360361 1.409635 12 O 5.118390 3.406721 3.538861 2.503310 1.220525 13 O 6.110067 1.220525 2.503311 3.538861 3.406721 14 C 3.471610 3.484976 3.190202 2.833953 2.945396 15 C 3.983883 2.945388 2.833951 3.190206 3.484991 16 H 4.313463 3.326008 3.402544 2.888927 2.416182 17 H 3.810535 4.571662 4.278142 3.887708 3.968066 18 H 4.493765 3.968061 3.887704 4.278143 4.571679 19 H 4.935253 2.416182 2.888934 3.402560 3.326037 20 H 2.516004 4.456080 3.666578 2.561012 2.953848 21 H 2.896409 3.346148 2.234413 1.092581 2.248291 22 H 3.892279 2.248290 1.092582 2.234412 3.346143 23 H 4.310795 2.953841 2.561000 3.666570 4.456081 11 12 13 14 15 11 O 0.000000 12 O 2.233975 0.000000 13 O 2.233975 4.437583 0.000000 14 C 3.346521 3.472507 4.337335 0.000000 15 C 3.346527 4.337359 3.472488 1.522075 0.000000 16 H 2.758141 2.693147 4.174080 1.124019 2.179846 17 H 4.389037 4.298642 5.339687 1.126166 2.170236 18 H 4.389048 5.339714 4.298627 2.170236 1.126166 19 H 2.758160 4.174117 2.693130 2.179846 1.124019 20 H 4.104156 3.107396 5.596836 2.206020 3.506968 21 H 3.342290 2.931709 4.533306 3.514627 4.056283 22 H 3.342285 4.533299 2.931709 4.056290 3.514634 23 H 4.104158 5.596842 3.107386 3.506968 2.206021 16 17 18 19 20 16 H 0.000000 17 H 1.800444 0.000000 18 H 2.902378 2.261172 0.000000 19 H 2.291812 2.902370 1.800444 0.000000 20 H 2.489058 2.592631 4.214620 4.169696 0.000000 21 H 3.659512 4.437902 5.078097 4.423437 2.504071 22 H 4.423428 5.078110 4.437906 3.659522 4.407542 23 H 4.169688 4.214627 2.592632 2.489058 4.883003 21 22 23 21 H 0.000000 22 H 2.694240 0.000000 23 H 4.407524 2.504068 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.306612 0.698415 -0.663735 2 6 0 -2.306609 -0.698439 -0.663723 3 6 0 -1.371125 -1.355620 0.134367 4 6 0 -1.371128 1.355613 0.134342 5 1 0 -2.914916 1.254605 -1.391394 6 1 0 -2.914908 -1.254644 -1.391374 7 6 0 1.425304 1.139819 -0.238388 8 6 0 0.292266 0.704994 -1.099775 9 6 0 0.292269 -0.705001 -1.099770 10 6 0 1.425314 -1.139815 -0.238388 11 8 0 2.077483 0.000005 0.274014 12 8 0 1.886162 -2.218787 0.097945 13 8 0 1.886140 2.218796 0.097946 14 6 0 -0.966052 -0.761029 1.438886 15 6 0 -0.966061 0.761047 1.438875 16 1 0 0.044818 -1.145889 1.744572 17 1 0 -1.692813 -1.130576 2.215740 18 1 0 -1.692836 1.130596 2.215715 19 1 0 0.044801 1.145923 1.744566 20 1 0 -1.212522 -2.441505 0.031130 21 1 0 -0.066395 -1.347128 -1.907710 22 1 0 -0.066385 1.347112 -1.907729 23 1 0 -1.212533 2.441498 0.031089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200456 0.8807016 0.6753139 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55555 -1.45665 -1.44460 -1.36915 -1.23242 Alpha occ. eigenvalues -- -1.19011 -1.18108 -0.97165 -0.89237 -0.86943 Alpha occ. eigenvalues -- -0.83228 -0.81032 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64677 -0.63205 -0.59052 -0.58329 -0.57028 Alpha occ. eigenvalues -- -0.55533 -0.54828 -0.54279 -0.52984 -0.52323 Alpha occ. eigenvalues -- -0.48015 -0.46963 -0.45537 -0.45532 -0.44544 Alpha occ. eigenvalues -- -0.43247 -0.42546 -0.36672 -0.34270 Alpha virt. eigenvalues -- -0.04048 -0.02013 0.03387 0.05258 0.06309 Alpha virt. eigenvalues -- 0.06699 0.09311 0.10603 0.11565 0.11891 Alpha virt. eigenvalues -- 0.12348 0.12756 0.13251 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14671 0.14742 0.15449 0.15536 0.15772 Alpha virt. eigenvalues -- 0.15897 0.16390 0.17571 0.18174 0.19093 Alpha virt. eigenvalues -- 0.19530 0.22625 0.22977 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55555 -1.45665 -1.44460 -1.36915 -1.23242 1 1 C 1S 0.13685 0.34570 0.00925 0.04429 -0.05559 2 1PX 0.03828 0.06828 0.00476 0.00450 0.01090 3 1PY -0.02053 -0.05535 0.00570 -0.00646 0.01006 4 1PZ 0.02401 0.05973 0.00219 0.00924 -0.03138 5 2 C 1S 0.13685 0.34570 -0.00925 0.04429 -0.05559 6 1PX 0.03828 0.06828 -0.00476 0.00450 0.01089 7 1PY 0.02053 0.05535 0.00570 0.00646 -0.01006 8 1PZ 0.02401 0.05973 -0.00219 0.00924 -0.03138 9 3 C 1S 0.15867 0.32839 -0.02933 0.04132 -0.06114 10 1PX 0.00919 -0.03549 -0.00915 -0.00893 0.03838 11 1PY 0.04351 0.09162 0.00105 0.00710 -0.01829 12 1PZ -0.00190 0.00632 0.00085 0.00638 -0.06207 13 4 C 1S 0.15867 0.32839 0.02933 0.04132 -0.06113 14 1PX 0.00919 -0.03549 0.00916 -0.00893 0.03838 15 1PY -0.04351 -0.09162 0.00105 -0.00710 0.01829 16 1PZ -0.00189 0.00632 -0.00085 0.00638 -0.06207 17 5 H 1S 0.03397 0.08968 0.00313 0.01203 -0.01244 18 6 H 1S 0.03397 0.08968 -0.00313 0.01203 -0.01244 19 7 C 1S 0.37151 -0.16119 0.33438 0.05817 0.08509 20 1PX 0.02026 -0.07445 0.07370 0.03924 -0.16341 21 1PY -0.06833 -0.00110 0.17589 0.29554 0.00665 22 1PZ 0.02466 -0.03759 0.05563 0.02951 -0.13811 23 8 C 1S 0.27309 0.05632 0.06787 -0.09401 0.48721 24 1PX 0.05313 -0.06860 0.03168 -0.02324 0.03963 25 1PY -0.05241 -0.01358 0.04504 0.05797 -0.11734 26 1PZ 0.06037 0.00236 0.02501 -0.00879 -0.00355 27 9 C 1S 0.27309 0.05632 -0.06787 -0.09401 0.48721 28 1PX 0.05313 -0.06860 -0.03168 -0.02324 0.03963 29 1PY 0.05241 0.01358 0.04504 -0.05797 0.11734 30 1PZ 0.06037 0.00236 -0.02501 -0.00879 -0.00355 31 10 C 1S 0.37151 -0.16120 -0.33438 0.05817 0.08509 32 1PX 0.02026 -0.07445 -0.07370 0.03925 -0.16341 33 1PY 0.06833 0.00110 0.17588 -0.29554 -0.00665 34 1PZ 0.02466 -0.03759 -0.05563 0.02951 -0.13811 35 11 O 1S 0.48296 -0.29327 0.00000 -0.46086 -0.46414 36 1PX -0.11877 0.04253 0.00000 0.08632 -0.01290 37 1PY 0.00000 0.00000 0.12222 0.00000 0.00000 38 1PZ -0.08892 0.04140 0.00000 0.06763 -0.01591 39 12 O 1S 0.22140 -0.18455 -0.54544 0.50952 -0.06027 40 1PX -0.03587 0.01474 0.06994 -0.05917 -0.02654 41 1PY 0.09496 -0.06415 -0.15915 0.09967 -0.01851 42 1PZ -0.02352 0.01541 0.05008 -0.04226 -0.02491 43 13 O 1S 0.22141 -0.18454 0.54545 0.50952 -0.06027 44 1PX -0.03587 0.01474 -0.06994 -0.05917 -0.02654 45 1PY -0.09496 0.06415 -0.15915 -0.09967 0.01851 46 1PZ -0.02352 0.01541 -0.05008 -0.04226 -0.02491 47 14 C 1S 0.14540 0.29664 -0.01736 0.04394 -0.18397 48 1PX 0.00086 -0.03294 -0.00403 -0.00630 0.02035 49 1PY 0.01972 0.04303 0.00900 0.00425 -0.03331 50 1PZ -0.03930 -0.07027 0.00614 -0.00609 -0.00336 51 15 C 1S 0.14540 0.29664 0.01735 0.04394 -0.18396 52 1PX 0.00086 -0.03294 0.00403 -0.00630 0.02035 53 1PY -0.01972 -0.04303 0.00900 -0.00425 0.03331 54 1PZ -0.03930 -0.07027 -0.00614 -0.00609 -0.00336 55 16 H 1S 0.05886 0.07909 -0.01736 0.01416 -0.05506 56 17 H 1S 0.04077 0.09351 -0.00488 0.01566 -0.07081 57 18 H 1S 0.04077 0.09351 0.00487 0.01566 -0.07081 58 19 H 1S 0.05886 0.07909 0.01736 0.01416 -0.05506 59 20 H 1S 0.04650 0.08602 -0.01499 0.01392 -0.00853 60 21 H 1S 0.07162 0.03085 -0.02592 -0.01434 0.15377 61 22 H 1S 0.07162 0.03085 0.02592 -0.01434 0.15377 62 23 H 1S 0.04650 0.08602 0.01498 0.01392 -0.00853 6 7 8 9 10 O O O O O Eigenvalues -- -1.19011 -1.18108 -0.97165 -0.89237 -0.86943 1 1 C 1S 0.42654 0.24620 -0.07550 -0.29952 -0.21359 2 1PX -0.00275 0.07648 -0.00464 -0.02634 0.16764 3 1PY -0.09920 0.14731 -0.04459 -0.17321 0.22327 4 1PZ -0.02612 0.06425 -0.02303 0.01141 0.13334 5 2 C 1S 0.42654 -0.24620 0.07550 0.29952 -0.21359 6 1PX -0.00275 -0.07648 0.00465 0.02634 0.16764 7 1PY 0.09920 0.14731 -0.04460 -0.17320 -0.22327 8 1PZ -0.02612 -0.06425 0.02303 -0.01141 0.13335 9 3 C 1S 0.02156 -0.48298 0.08465 0.03541 0.39325 10 1PX -0.11632 0.02882 -0.06290 -0.15135 0.02176 11 1PY 0.01736 -0.00503 0.00398 0.00422 -0.10853 12 1PZ -0.16423 -0.00798 0.02505 -0.26033 -0.01711 13 4 C 1S 0.02155 0.48298 -0.08465 -0.03541 0.39325 14 1PX -0.11632 -0.02882 0.06290 0.15134 0.02176 15 1PY -0.01736 -0.00503 0.00398 0.00422 0.10853 16 1PZ -0.16423 0.00798 -0.02505 0.26033 -0.01710 17 5 H 1S 0.15062 0.09048 -0.03210 -0.16576 -0.12570 18 6 H 1S 0.15062 -0.09048 0.03210 0.16576 -0.12570 19 7 C 1S -0.02013 0.03621 0.37416 0.02209 -0.06230 20 1PX 0.04997 -0.05216 -0.09596 0.01761 0.00991 21 1PY 0.00343 -0.02186 -0.11168 -0.01949 0.02099 22 1PZ 0.01774 -0.01859 -0.07699 0.04021 0.02785 23 8 C 1S -0.06295 0.10667 0.32418 -0.06513 -0.00551 24 1PX -0.03006 -0.02438 0.09614 0.01926 -0.08770 25 1PY 0.01492 0.05908 0.16924 -0.03750 0.03615 26 1PZ -0.02240 0.02556 0.04773 0.02034 0.00673 27 9 C 1S -0.06295 -0.10668 -0.32418 0.06513 -0.00552 28 1PX -0.03006 0.02437 -0.09614 -0.01926 -0.08770 29 1PY -0.01492 0.05908 0.16924 -0.03750 -0.03615 30 1PZ -0.02240 -0.02556 -0.04773 -0.02034 0.00673 31 10 C 1S -0.02013 -0.03621 -0.37416 -0.02209 -0.06229 32 1PX 0.04997 0.05216 0.09596 -0.01761 0.00991 33 1PY -0.00343 -0.02186 -0.11168 -0.01949 -0.02099 34 1PZ 0.01774 0.01859 0.07699 -0.04021 0.02785 35 11 O 1S 0.11729 0.00000 0.00000 0.00000 0.08623 36 1PX 0.01335 0.00000 0.00000 0.00000 0.04390 37 1PY 0.00000 0.00519 0.25587 0.06199 0.00000 38 1PZ -0.00344 0.00000 0.00000 0.00000 0.04032 39 12 O 1S 0.03387 0.07889 0.30168 0.02806 0.02533 40 1PX 0.01027 0.01047 0.05658 0.00145 0.00474 41 1PY 0.00548 0.00664 -0.09875 -0.02095 -0.01802 42 1PZ -0.00044 -0.00003 0.04469 -0.01647 0.01185 43 13 O 1S 0.03387 -0.07889 -0.30168 -0.02806 0.02533 44 1PX 0.01027 -0.01047 -0.05658 -0.00145 0.00473 45 1PY -0.00548 0.00664 -0.09875 -0.02095 0.01803 46 1PZ -0.00044 0.00003 -0.04469 0.01647 0.01185 47 14 C 1S -0.41537 -0.24676 0.05577 -0.37847 -0.17216 48 1PX -0.02437 0.02882 -0.02448 -0.01382 -0.04447 49 1PY -0.07960 0.12406 -0.02770 0.17816 -0.15659 50 1PZ -0.02799 0.08477 -0.00863 -0.01157 -0.17742 51 15 C 1S -0.41537 0.24676 -0.05578 0.37847 -0.17216 52 1PX -0.02437 -0.02882 0.02448 0.01382 -0.04447 53 1PY 0.07960 0.12406 -0.02770 0.17816 0.15659 54 1PZ -0.02799 -0.08477 0.00863 0.01157 -0.17742 55 16 H 1S -0.15778 -0.09052 0.00594 -0.19074 -0.08907 56 17 H 1S -0.14612 -0.09323 0.03092 -0.17955 -0.09277 57 18 H 1S -0.14613 0.09323 -0.03092 0.17955 -0.09277 58 19 H 1S -0.15778 0.09052 -0.00594 0.19074 -0.08907 59 20 H 1S -0.00028 -0.18257 0.02195 0.01373 0.22347 60 21 H 1S -0.00313 -0.05877 -0.14623 0.05726 0.02585 61 22 H 1S -0.00314 0.05877 0.14623 -0.05726 0.02585 62 23 H 1S -0.00029 0.18257 -0.02195 -0.01373 0.22347 11 12 13 14 15 O O O O O Eigenvalues -- -0.83228 -0.81032 -0.67968 -0.66424 -0.65439 1 1 C 1S 0.10216 0.01910 0.01764 -0.03333 -0.01490 2 1PX -0.00789 -0.02117 -0.09258 0.14165 0.12364 3 1PY 0.05870 0.02627 0.09834 -0.10579 -0.15093 4 1PZ 0.01251 0.03327 -0.16459 0.20104 0.02650 5 2 C 1S -0.10216 0.01910 0.01764 -0.03333 -0.01489 6 1PX 0.00790 -0.02117 -0.09258 0.14165 0.12364 7 1PY 0.05870 -0.02626 -0.09834 0.10579 0.15092 8 1PZ -0.01251 0.03327 -0.16459 0.20104 0.02649 9 3 C 1S -0.02375 0.07062 -0.00708 -0.01989 -0.03485 10 1PX 0.08520 -0.02141 0.04461 -0.08597 0.11269 11 1PY -0.01222 -0.03843 -0.18820 0.22615 0.16956 12 1PZ 0.01107 0.02186 -0.05263 0.03303 -0.03786 13 4 C 1S 0.02376 0.07062 -0.00707 -0.01990 -0.03483 14 1PX -0.08520 -0.02141 0.04461 -0.08597 0.11270 15 1PY -0.01222 0.03843 0.18820 -0.22615 -0.16955 16 1PZ -0.01107 0.02186 -0.05264 0.03304 -0.03786 17 5 H 1S 0.05682 0.00925 0.14402 -0.18841 -0.11481 18 6 H 1S -0.05682 0.00925 0.14402 -0.18841 -0.11479 19 7 C 1S 0.15363 0.34325 0.05034 0.05787 0.01469 20 1PX 0.25267 -0.07864 0.04716 0.17112 -0.14475 21 1PY -0.14919 -0.01660 0.23927 0.14303 0.11723 22 1PZ 0.19942 -0.04284 0.01548 -0.12662 0.26384 23 8 C 1S -0.26798 -0.20587 0.04222 0.01655 0.01475 24 1PX 0.00513 0.21013 -0.08826 -0.00087 -0.16333 25 1PY -0.15532 0.15961 0.18388 0.03861 0.00035 26 1PZ 0.03293 0.21428 -0.15871 -0.13037 0.11026 27 9 C 1S 0.26798 -0.20587 0.04222 0.01655 0.01476 28 1PX -0.00513 0.21014 -0.08826 -0.00087 -0.16333 29 1PY -0.15532 -0.15960 -0.18388 -0.03861 -0.00035 30 1PZ -0.03293 0.21428 -0.15871 -0.13037 0.11025 31 10 C 1S -0.15363 0.34325 0.05034 0.05788 0.01468 32 1PX -0.25267 -0.07864 0.04716 0.17112 -0.14475 33 1PY -0.14919 0.01660 -0.23927 -0.14303 -0.11723 34 1PZ -0.19942 -0.04284 0.01548 -0.12662 0.26384 35 11 O 1S 0.00000 -0.29168 0.13771 0.04868 0.05277 36 1PX 0.00000 -0.20661 0.23729 0.27192 -0.11967 37 1PY 0.51820 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 -0.14989 0.16942 -0.11671 0.39569 39 12 O 1S 0.14432 -0.22788 -0.20265 -0.13880 -0.09202 40 1PX -0.07202 -0.10504 -0.13700 0.01182 -0.19256 41 1PY -0.17858 0.16552 0.21837 0.18689 0.12024 42 1PZ -0.05890 -0.06952 -0.10806 -0.18546 0.13898 43 13 O 1S -0.14432 -0.22788 -0.20265 -0.13880 -0.09202 44 1PX 0.07202 -0.10504 -0.13699 0.01183 -0.19256 45 1PY -0.17858 -0.16552 -0.21837 -0.18689 -0.12025 46 1PZ 0.05890 -0.06952 -0.10806 -0.18546 0.13898 47 14 C 1S 0.01833 -0.04345 0.02614 0.00194 -0.02455 48 1PX 0.01266 0.00169 0.07392 -0.17743 0.16077 49 1PY -0.00934 -0.04861 -0.06239 0.11589 0.07199 50 1PZ -0.00200 -0.03926 0.13190 -0.08124 -0.13776 51 15 C 1S -0.01833 -0.04346 0.02614 0.00194 -0.02456 52 1PX -0.01266 0.00169 0.07392 -0.17743 0.16076 53 1PY -0.00934 0.04861 0.06239 -0.11590 -0.07199 54 1PZ 0.00200 -0.03926 0.13190 -0.08124 -0.13777 55 16 H 1S 0.00994 -0.00362 0.09469 -0.16065 0.06433 56 17 H 1S 0.00379 -0.02460 0.05596 0.01074 -0.16348 57 18 H 1S -0.00379 -0.02460 0.05595 0.01074 -0.16349 58 19 H 1S -0.00994 -0.00362 0.09469 -0.16065 0.06432 59 20 H 1S 0.00838 0.04932 0.12802 -0.16451 -0.11142 60 21 H 1S 0.17789 -0.16341 0.18831 0.07491 -0.01086 61 22 H 1S -0.17789 -0.16341 0.18831 0.07492 -0.01086 62 23 H 1S -0.00838 0.04932 0.12802 -0.16451 -0.11141 16 17 18 19 20 O O O O O Eigenvalues -- -0.64677 -0.63205 -0.59052 -0.58329 -0.57028 1 1 C 1S -0.23919 -0.09162 -0.00676 0.00475 -0.00339 2 1PX 0.11473 0.04136 0.06342 0.01125 -0.24426 3 1PY -0.11647 -0.04022 0.15775 0.13236 -0.21807 4 1PZ 0.08970 0.06013 0.02582 0.13267 -0.03296 5 2 C 1S 0.23919 0.09162 -0.00676 0.00476 -0.00339 6 1PX -0.11473 -0.04136 0.06342 0.01125 -0.24427 7 1PY -0.11648 -0.04022 -0.15775 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19 H 1S 0.89254 59 20 H 1S 0.86189 60 21 H 1S 0.82933 61 22 H 1S 0.82933 62 23 H 1S 0.86189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148960 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148962 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080920 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080922 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859940 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859940 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.677294 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.205078 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205084 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.677293 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.264531 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263201 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.263201 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151468 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151468 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.892542 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897105 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897106 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892542 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861894 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829326 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829327 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861894 Mulliken charges: 1 1 C -0.148960 2 C -0.148962 3 C -0.080920 4 C -0.080922 5 H 0.140060 6 H 0.140060 7 C 0.322706 8 C -0.205078 9 C -0.205084 10 C 0.322707 11 O -0.264531 12 O -0.263201 13 O -0.263201 14 C -0.151468 15 C -0.151468 16 H 0.107458 17 H 0.102895 18 H 0.102894 19 H 0.107458 20 H 0.138106 21 H 0.170674 22 H 0.170673 23 H 0.138106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008900 2 C -0.008902 3 C 0.057186 4 C 0.057184 7 C 0.322706 8 C -0.034405 9 C -0.034410 10 C 0.322707 11 O -0.264531 12 O -0.263201 13 O -0.263201 14 C 0.058884 15 C 0.058884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2698 Y= 0.0000 Z= -1.7794 Tot= 5.5621 N-N= 4.705462357443D+02 E-N=-8.432440780436D+02 KE=-4.715016274958D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.555547 -1.376049 2 O -1.456648 -1.327842 3 O -1.444597 -1.217891 4 O -1.369146 -1.145835 5 O -1.232419 -1.113415 6 O -1.190108 -1.112252 7 O -1.181081 -1.101757 8 O -0.971651 -0.881506 9 O -0.892367 -0.842398 10 O -0.869433 -0.816792 11 O -0.832283 -0.754364 12 O -0.810319 -0.749300 13 O -0.679676 -0.639108 14 O -0.664238 -0.629705 15 O -0.654388 -0.615129 16 O -0.646771 -0.642995 17 O -0.632055 -0.595850 18 O -0.590518 -0.525179 19 O -0.583294 -0.554046 20 O -0.570281 -0.509084 21 O -0.555326 -0.523267 22 O -0.548283 -0.514516 23 O -0.542791 -0.508644 24 O -0.529839 -0.514959 25 O -0.523226 -0.511963 26 O -0.480145 -0.473143 27 O -0.469632 -0.493730 28 O -0.455368 -0.453486 29 O -0.455318 -0.425552 30 O -0.445444 -0.442841 31 O -0.432470 -0.396184 32 O -0.425455 -0.394439 33 O -0.366721 -0.382906 34 O -0.342696 -0.388956 35 V -0.040485 -0.296921 36 V -0.020131 -0.296960 37 V 0.033870 -0.254338 38 V 0.052577 -0.227806 39 V 0.063093 -0.248676 40 V 0.066993 -0.244165 41 V 0.093110 -0.254211 42 V 0.106035 -0.202542 43 V 0.115653 -0.250974 44 V 0.118906 -0.254760 45 V 0.123481 -0.291265 46 V 0.127564 -0.301551 47 V 0.132513 -0.283573 48 V 0.138320 -0.200438 49 V 0.143075 -0.212372 50 V 0.146713 -0.270036 51 V 0.147420 -0.259386 52 V 0.154492 -0.248424 53 V 0.155362 -0.274835 54 V 0.157719 -0.249736 55 V 0.158969 -0.262711 56 V 0.163897 -0.209413 57 V 0.175707 -0.215755 58 V 0.181739 -0.167694 59 V 0.190932 -0.185479 60 V 0.195304 -0.111871 61 V 0.226250 -0.079678 62 V 0.229770 -0.088313 Total kinetic energy from orbitals=-4.715016274958D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RAM1|ZDO|C10H10O3|MKN112|10-Nov-201 5|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity pop=full gfp rint integral=grid=ultrafine||Title Card Required||0,1|C,-2.3048987264 ,0.6980018457,-0.6645038616|C,-2.3047064233,-0.6988516378,-0.664156396 8|C,-1.369385923,-1.3557146547,0.1343873865|C,-1.3697562501,1.35551884 88,0.1337116545|H,-2.9130472571,1.2539352608,-1.3924887011|H,-2.912699 9026,-1.2553138593,-1.3918667859|C,1.426823187,1.1400137509,-0.2380816 727|C,0.2941162607,0.7048289376,-1.0997233823|C,0.2943105149,-0.705166 2369,-1.0993800269|C,1.427141493,-1.1396200616,-0.237534612|O,2.078993 9584,0.0004112344,0.2748001835|O,1.8880288041,-2.2184492409,0.09920227 21|O,1.8874063954,2.219133737,0.0981388767|C,-0.9648061305,-0.76075544 15,1.4388918432|C,-0.9650213613,0.7613198097,1.4385155993|H,0.04601881 88,-1.1454049607,1.7449894612|H,-1.6917637342,-1.1302146714,2.21560395 86|H,-1.6920924595,1.1309573159,2.2150365602|H,0.0456911786,1.14640645 46,1.7444341743|H,-1.2106039045,-2.4416027075,0.0314611371|H,-0.064010 7648,-1.347535332,-1.9072793825|H,-0.0643661822,1.3467040733,-1.907944 575|H,-1.2112761215,2.4414001259,0.0302486598||Version=EM64W-G09RevD.0 1|State=1-A|HF=-0.05042|RMSD=3.059e-009|RMSF=4.863e-005|Dipole=-2.0730 71,-0.0004536,-0.7007063|PG=C01 [X(C10H10O3)]||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 10 18:27:08 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO 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=2,14=-4,16=1,24=100,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3048987264,0.6980018457,-0.6645038616 C,0,-2.3047064233,-0.6988516378,-0.6641563968 C,0,-1.369385923,-1.3557146547,0.1343873865 C,0,-1.3697562501,1.3555188488,0.1337116545 H,0,-2.9130472571,1.2539352608,-1.3924887011 H,0,-2.9126999026,-1.2553138593,-1.3918667859 C,0,1.426823187,1.1400137509,-0.2380816727 C,0,0.2941162607,0.7048289376,-1.0997233823 C,0,0.2943105149,-0.7051662369,-1.0993800269 C,0,1.427141493,-1.1396200616,-0.237534612 O,0,2.0789939584,0.0004112344,0.2748001835 O,0,1.8880288041,-2.2184492409,0.0992022721 O,0,1.8874063954,2.219133737,0.0981388767 C,0,-0.9648061305,-0.7607554415,1.4388918432 C,0,-0.9650213613,0.7613198097,1.4385155993 H,0,0.0460188188,-1.1454049607,1.7449894612 H,0,-1.6917637342,-1.1302146714,2.2156039586 H,0,-1.6920924595,1.1309573159,2.2150365602 H,0,0.0456911786,1.1464064546,1.7444341743 H,0,-1.2106039045,-2.4416027075,0.0314611371 H,0,-0.0640107648,-1.347535332,-1.9072793825 H,0,-0.0643661822,1.3467040733,-1.907944575 H,0,-1.2112761215,2.4414001259,0.0302486598 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3969 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3943 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3943 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0995 calculate D2E/DX2 analytically ! ! R6 R(3,9) 2.171 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.4898 calculate D2E/DX2 analytically ! ! R8 R(3,20) 1.1023 calculate D2E/DX2 analytically ! ! R9 R(4,8) 2.171 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(4,23) 1.1023 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4882 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.4096 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.2205 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.41 calculate D2E/DX2 analytically ! ! R16 R(8,22) 1.0926 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.4882 calculate D2E/DX2 analytically ! ! R18 R(9,21) 1.0926 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.4096 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.2205 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5221 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.124 calculate D2E/DX2 analytically ! ! R23 R(14,17) 1.1262 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.1262 calculate D2E/DX2 analytically ! ! R25 R(15,19) 1.124 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1222 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.3892 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.77 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.1222 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.3892 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.77 calculate D2E/DX2 analytically ! ! A7 A(2,3,9) 92.7182 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 119.7058 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 120.4828 calculate D2E/DX2 analytically ! ! A10 A(9,3,14) 99.7784 calculate D2E/DX2 analytically ! ! A11 A(9,3,20) 97.5706 calculate D2E/DX2 analytically ! ! A12 A(14,3,20) 115.8541 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 92.7186 calculate D2E/DX2 analytically ! ! A14 A(1,4,15) 119.7056 calculate D2E/DX2 analytically ! ! A15 A(1,4,23) 120.4828 calculate D2E/DX2 analytically ! ! A16 A(8,4,15) 99.7788 calculate D2E/DX2 analytically ! ! A17 A(8,4,23) 97.5705 calculate D2E/DX2 analytically ! ! A18 A(15,4,23) 115.8541 calculate D2E/DX2 analytically ! ! A19 A(8,7,11) 109.0492 calculate D2E/DX2 analytically ! ! A20 A(8,7,13) 134.8493 calculate D2E/DX2 analytically ! ! A21 A(11,7,13) 116.1013 calculate D2E/DX2 analytically ! ! A22 A(4,8,7) 99.5984 calculate D2E/DX2 analytically ! ! A23 A(4,8,9) 107.4388 calculate D2E/DX2 analytically ! ! A24 A(4,8,22) 89.5835 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 106.988 calculate D2E/DX2 analytically ! ! A26 A(7,8,22) 120.4122 calculate D2E/DX2 analytically ! ! A27 A(9,8,22) 125.9947 calculate D2E/DX2 analytically ! ! A28 A(3,9,8) 107.4387 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 99.5984 calculate D2E/DX2 analytically ! ! A30 A(3,9,21) 89.5828 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 106.988 calculate D2E/DX2 analytically ! ! A32 A(8,9,21) 125.9948 calculate D2E/DX2 analytically ! ! A33 A(10,9,21) 120.4124 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 109.0492 calculate D2E/DX2 analytically ! ! A35 A(9,10,12) 134.8493 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 116.1012 calculate D2E/DX2 analytically ! ! A37 A(7,11,10) 107.9169 calculate D2E/DX2 analytically ! ! A38 A(3,14,15) 113.5226 calculate D2E/DX2 analytically ! ! A39 A(3,14,16) 110.2439 calculate D2E/DX2 analytically ! ! A40 A(3,14,17) 107.3138 calculate D2E/DX2 analytically ! ! A41 A(15,14,16) 110.0234 calculate D2E/DX2 analytically ! ! A42 A(15,14,17) 109.1564 calculate D2E/DX2 analytically ! ! A43 A(16,14,17) 106.2853 calculate D2E/DX2 analytically ! ! A44 A(4,15,14) 113.5225 calculate D2E/DX2 analytically ! ! A45 A(4,15,18) 107.3138 calculate D2E/DX2 analytically ! ! A46 A(4,15,19) 110.244 calculate D2E/DX2 analytically ! ! A47 A(14,15,18) 109.1564 calculate D2E/DX2 analytically ! ! A48 A(14,15,19) 110.0234 calculate D2E/DX2 analytically ! ! A49 A(18,15,19) 106.2853 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -170.3629 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 170.3632 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 68.558 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,15) -34.3187 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,23) 168.986 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -101.7668 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,15) 155.3565 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,23) -1.3388 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,9) -68.5579 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) 34.3182 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) -168.9857 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,9) 101.7669 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,14) -155.3571 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,20) 1.339 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,8) 59.3675 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,10) 170.6962 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,21) -68.494 calculate D2E/DX2 analytically ! ! D20 D(14,3,9,8) -61.403 calculate D2E/DX2 analytically ! ! D21 D(14,3,9,10) 49.9257 calculate D2E/DX2 analytically ! ! D22 D(14,3,9,21) 170.7355 calculate D2E/DX2 analytically ! ! D23 D(20,3,9,8) -179.3923 calculate D2E/DX2 analytically ! ! D24 D(20,3,9,10) -68.0636 calculate D2E/DX2 analytically ! ! D25 D(20,3,9,21) 52.7462 calculate D2E/DX2 analytically ! ! D26 D(2,3,14,15) -32.8396 calculate D2E/DX2 analytically ! ! D27 D(2,3,14,16) -156.7954 calculate D2E/DX2 analytically ! ! D28 D(2,3,14,17) 87.8617 calculate D2E/DX2 analytically ! ! D29 D(9,3,14,15) 66.0035 calculate D2E/DX2 analytically ! ! D30 D(9,3,14,16) -57.9522 calculate D2E/DX2 analytically ! ! D31 D(9,3,14,17) -173.2951 calculate D2E/DX2 analytically ! ! D32 D(20,3,14,15) 169.4227 calculate D2E/DX2 analytically ! ! D33 D(20,3,14,16) 45.467 calculate D2E/DX2 analytically ! ! D34 D(20,3,14,17) -69.8759 calculate D2E/DX2 analytically ! ! D35 D(1,4,8,7) -170.6956 calculate D2E/DX2 analytically ! ! D36 D(1,4,8,9) -59.367 calculate D2E/DX2 analytically ! ! D37 D(1,4,8,22) 68.4946 calculate D2E/DX2 analytically ! ! D38 D(15,4,8,7) -49.9252 calculate D2E/DX2 analytically ! ! D39 D(15,4,8,9) 61.4034 calculate D2E/DX2 analytically ! ! D40 D(15,4,8,22) -170.7349 calculate D2E/DX2 analytically ! ! D41 D(23,4,8,7) 68.0642 calculate D2E/DX2 analytically ! ! D42 D(23,4,8,9) 179.3928 calculate D2E/DX2 analytically ! ! D43 D(23,4,8,22) -52.7456 calculate D2E/DX2 analytically ! ! D44 D(1,4,15,14) 32.8406 calculate D2E/DX2 analytically ! ! D45 D(1,4,15,18) -87.8607 calculate D2E/DX2 analytically ! ! D46 D(1,4,15,19) 156.7964 calculate D2E/DX2 analytically ! ! D47 D(8,4,15,14) -66.0032 calculate D2E/DX2 analytically ! ! D48 D(8,4,15,18) 173.2955 calculate D2E/DX2 analytically ! ! D49 D(8,4,15,19) 57.9526 calculate D2E/DX2 analytically ! ! D50 D(23,4,15,14) -169.4225 calculate D2E/DX2 analytically ! ! D51 D(23,4,15,18) 69.8762 calculate D2E/DX2 analytically ! ! D52 D(23,4,15,19) -45.4667 calculate D2E/DX2 analytically ! ! D53 D(11,7,8,4) 111.1153 calculate D2E/DX2 analytically ! ! D54 D(11,7,8,9) -0.5677 calculate D2E/DX2 analytically ! ! D55 D(11,7,8,22) -153.6799 calculate D2E/DX2 analytically ! ! D56 D(13,7,8,4) -69.0556 calculate D2E/DX2 analytically ! ! D57 D(13,7,8,9) 179.2613 calculate D2E/DX2 analytically ! ! D58 D(13,7,8,22) 26.1491 calculate D2E/DX2 analytically ! ! D59 D(8,7,11,10) 0.9232 calculate D2E/DX2 analytically ! ! D60 D(13,7,11,10) -178.9419 calculate D2E/DX2 analytically ! ! D61 D(4,8,9,3) -0.0003 calculate D2E/DX2 analytically ! ! D62 D(4,8,9,10) -106.1838 calculate D2E/DX2 analytically ! ! D63 D(4,8,9,21) 102.6352 calculate D2E/DX2 analytically ! ! D64 D(7,8,9,3) 106.1831 calculate D2E/DX2 analytically ! ! D65 D(7,8,9,10) -0.0004 calculate D2E/DX2 analytically ! ! D66 D(7,8,9,21) -151.1814 calculate D2E/DX2 analytically ! ! D67 D(22,8,9,3) -102.6367 calculate D2E/DX2 analytically ! ! D68 D(22,8,9,10) 151.1799 calculate D2E/DX2 analytically ! ! D69 D(22,8,9,21) -0.0012 calculate D2E/DX2 analytically ! ! D70 D(3,9,10,11) -111.1147 calculate D2E/DX2 analytically ! ! D71 D(3,9,10,12) 69.0562 calculate D2E/DX2 analytically ! ! D72 D(8,9,10,11) 0.5683 calculate D2E/DX2 analytically ! ! D73 D(8,9,10,12) -179.2608 calculate D2E/DX2 analytically ! ! D74 D(21,9,10,11) 153.6813 calculate D2E/DX2 analytically ! ! D75 D(21,9,10,12) -26.1478 calculate D2E/DX2 analytically ! ! D76 D(9,10,11,7) -0.9234 calculate D2E/DX2 analytically ! ! D77 D(12,10,11,7) 178.9417 calculate D2E/DX2 analytically ! ! D78 D(3,14,15,4) -0.0006 calculate D2E/DX2 analytically ! ! D79 D(3,14,15,18) 119.6567 calculate D2E/DX2 analytically ! ! D80 D(3,14,15,19) -124.0762 calculate D2E/DX2 analytically ! ! D81 D(16,14,15,4) 124.075 calculate D2E/DX2 analytically ! ! D82 D(16,14,15,18) -116.2677 calculate D2E/DX2 analytically ! ! D83 D(16,14,15,19) -0.0006 calculate D2E/DX2 analytically ! ! D84 D(17,14,15,4) -119.658 calculate D2E/DX2 analytically ! ! D85 D(17,14,15,18) -0.0007 calculate D2E/DX2 analytically ! ! D86 D(17,14,15,19) 116.2664 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 -2.304899 0.698002 -0.664504 2 6 0 -2.304706 -0.698852 -0.664156 3 6 0 -1.369386 -1.355715 0.134387 4 6 0 -1.369756 1.355519 0.133712 5 1 0 -2.913047 1.253935 -1.392489 6 1 0 -2.912700 -1.255314 -1.391867 7 6 0 1.426823 1.140014 -0.238082 8 6 0 0.294116 0.704829 -1.099723 9 6 0 0.294311 -0.705166 -1.099380 10 6 0 1.427141 -1.139620 -0.237535 11 8 0 2.078994 0.000411 0.274800 12 8 0 1.888029 -2.218449 0.099202 13 8 0 1.887406 2.219134 0.098139 14 6 0 -0.964806 -0.760755 1.438892 15 6 0 -0.965021 0.761320 1.438516 16 1 0 0.046019 -1.145405 1.744989 17 1 0 -1.691764 -1.130215 2.215604 18 1 0 -1.692092 1.130957 2.215037 19 1 0 0.045691 1.146406 1.744434 20 1 0 -1.210604 -2.441603 0.031461 21 1 0 -0.064011 -1.347535 -1.907279 22 1 0 -0.064366 1.346704 -1.907945 23 1 0 -1.211276 2.441400 0.030249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396854 0.000000 3 C 2.393985 1.394262 0.000000 4 C 1.394263 2.393985 2.711234 0.000000 5 H 1.099486 2.171157 3.394777 2.172868 0.000000 6 H 2.171157 1.099486 2.172867 3.394777 2.509249 7 C 3.781925 4.181779 3.766454 2.829404 4.492228 8 C 2.635212 2.985618 2.921662 2.170998 3.266975 9 C 2.985613 2.635213 2.171009 2.921653 3.769766 10 C 4.181780 3.781927 2.829415 3.766454 5.089230 11 O 4.537338 4.537338 3.708115 3.708113 5.410328 12 O 5.164259 4.524480 3.369911 4.836073 6.110068 13 O 4.524477 5.164256 4.836068 3.369897 5.118392 14 C 2.889307 2.494389 1.489763 2.519146 3.983885 15 C 2.494388 2.889305 2.519146 1.489764 3.471608 16 H 3.838049 3.395483 2.154447 3.294731 4.935248 17 H 3.466025 2.975700 2.118075 3.258349 4.493778 18 H 2.975691 3.466013 3.258340 2.118075 3.810524 19 H 3.395486 3.838054 3.294739 2.154448 4.313465 20 H 3.396905 2.172125 1.102252 3.801831 4.310794 21 H 3.278764 2.643267 2.423319 3.630030 3.892257 22 H 2.643283 3.278785 3.630050 2.423320 2.896426 23 H 2.172125 3.396906 3.801832 1.102252 2.516005 6 7 8 9 10 6 H 0.000000 7 C 5.089231 0.000000 8 C 3.769772 1.488233 0.000000 9 C 3.266975 2.330045 1.409995 0.000000 10 C 4.492226 2.279634 2.330045 1.488232 0.000000 11 O 5.410326 1.409634 2.360362 2.360361 1.409635 12 O 5.118390 3.406721 3.538861 2.503310 1.220525 13 O 6.110067 1.220525 2.503311 3.538861 3.406721 14 C 3.471610 3.484976 3.190202 2.833953 2.945396 15 C 3.983883 2.945388 2.833951 3.190206 3.484991 16 H 4.313463 3.326008 3.402544 2.888927 2.416182 17 H 3.810535 4.571662 4.278142 3.887708 3.968066 18 H 4.493765 3.968061 3.887704 4.278143 4.571679 19 H 4.935253 2.416182 2.888934 3.402560 3.326037 20 H 2.516004 4.456080 3.666578 2.561012 2.953848 21 H 2.896409 3.346148 2.234413 1.092581 2.248291 22 H 3.892279 2.248290 1.092582 2.234412 3.346143 23 H 4.310795 2.953841 2.561000 3.666570 4.456081 11 12 13 14 15 11 O 0.000000 12 O 2.233975 0.000000 13 O 2.233975 4.437583 0.000000 14 C 3.346521 3.472507 4.337335 0.000000 15 C 3.346527 4.337359 3.472488 1.522075 0.000000 16 H 2.758141 2.693147 4.174080 1.124019 2.179846 17 H 4.389037 4.298642 5.339687 1.126166 2.170236 18 H 4.389048 5.339714 4.298627 2.170236 1.126166 19 H 2.758160 4.174117 2.693130 2.179846 1.124019 20 H 4.104156 3.107396 5.596836 2.206020 3.506968 21 H 3.342290 2.931709 4.533306 3.514627 4.056283 22 H 3.342285 4.533299 2.931709 4.056290 3.514634 23 H 4.104158 5.596842 3.107386 3.506968 2.206021 16 17 18 19 20 16 H 0.000000 17 H 1.800444 0.000000 18 H 2.902378 2.261172 0.000000 19 H 2.291812 2.902370 1.800444 0.000000 20 H 2.489058 2.592631 4.214620 4.169696 0.000000 21 H 3.659512 4.437902 5.078097 4.423437 2.504071 22 H 4.423428 5.078110 4.437906 3.659522 4.407542 23 H 4.169688 4.214627 2.592632 2.489058 4.883003 21 22 23 21 H 0.000000 22 H 2.694240 0.000000 23 H 4.407524 2.504068 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.306612 0.698415 -0.663735 2 6 0 -2.306609 -0.698439 -0.663723 3 6 0 -1.371125 -1.355620 0.134367 4 6 0 -1.371128 1.355613 0.134342 5 1 0 -2.914916 1.254605 -1.391394 6 1 0 -2.914908 -1.254644 -1.391374 7 6 0 1.425304 1.139819 -0.238388 8 6 0 0.292266 0.704994 -1.099775 9 6 0 0.292269 -0.705001 -1.099770 10 6 0 1.425314 -1.139815 -0.238388 11 8 0 2.077483 0.000005 0.274014 12 8 0 1.886162 -2.218787 0.097945 13 8 0 1.886140 2.218796 0.097946 14 6 0 -0.966052 -0.761029 1.438886 15 6 0 -0.966061 0.761047 1.438875 16 1 0 0.044818 -1.145889 1.744572 17 1 0 -1.692813 -1.130576 2.215740 18 1 0 -1.692836 1.130596 2.215715 19 1 0 0.044801 1.145923 1.744566 20 1 0 -1.212522 -2.441505 0.031130 21 1 0 -0.066395 -1.347128 -1.907710 22 1 0 -0.066385 1.347112 -1.907729 23 1 0 -1.212533 2.441498 0.031089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200456 0.8807016 0.6753139 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.358865005614 1.319812213709 -1.254277556436 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -4.358859010635 -1.319858424429 -1.254254220159 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.591050226630 -2.561750932726 0.253917674863 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.591056335722 2.561738077950 0.253869888407 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -5.508392056228 2.370859721387 -2.629353772463 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -5.508377680413 -2.370934105797 -2.629316116435 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 2.693435122703 2.153945473444 -0.450487597821 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 0.552302767580 1.332245848123 -2.078274251384 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 27 - 30 0.552309082532 -1.332258984630 -2.078264638717 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 31 - 34 2.693453344586 -2.153938281510 -0.450487299565 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 35 - 38 3.925874106615 0.000009508530 0.517812033076 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 39 - 42 3.564329234961 -4.192900486744 0.185088531188 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 43 - 46 3.564288497140 4.192916356583 0.185090832926 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 47 - 50 -1.825572963532 -1.438135929843 2.719101394549 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 51 - 54 -1.825590244392 1.438169565050 2.719080447490 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 55 - 55 0.084693791153 -2.165415562204 3.296763213507 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 56 - 56 -3.198953841066 -2.136478787493 4.187141697852 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 57 - 57 -3.198996491118 2.136517187107 4.187094604926 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 58 - 58 0.084661042932 2.165480532252 3.296752895264 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 59 - 59 -2.291335257597 -4.613775850656 0.058828110398 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 60 - 60 -0.125467474532 -2.545702653107 -3.605049946588 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 61 - 61 -0.125449752849 2.545672158642 -3.605085528072 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 62 - 62 -2.291356175253 4.613762582094 0.058750616729 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5462357443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504200123726E-01 A.U. after 2 cycles NFock= 1 Conv=0.39D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.58D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.60D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.76D-08 Max=5.28D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.74D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55555 -1.45665 -1.44460 -1.36915 -1.23242 Alpha occ. eigenvalues -- -1.19011 -1.18108 -0.97165 -0.89237 -0.86943 Alpha occ. eigenvalues -- -0.83228 -0.81032 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64677 -0.63205 -0.59052 -0.58329 -0.57028 Alpha occ. eigenvalues -- -0.55533 -0.54828 -0.54279 -0.52984 -0.52323 Alpha occ. eigenvalues -- -0.48015 -0.46963 -0.45537 -0.45532 -0.44544 Alpha occ. eigenvalues -- -0.43247 -0.42546 -0.36672 -0.34270 Alpha virt. eigenvalues -- -0.04048 -0.02013 0.03387 0.05258 0.06309 Alpha virt. eigenvalues -- 0.06699 0.09311 0.10603 0.11565 0.11891 Alpha virt. eigenvalues -- 0.12348 0.12756 0.13251 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14671 0.14742 0.15449 0.15536 0.15772 Alpha virt. eigenvalues -- 0.15897 0.16390 0.17571 0.18174 0.19093 Alpha virt. eigenvalues -- 0.19530 0.22625 0.22977 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55555 -1.45665 -1.44460 -1.36915 -1.23242 1 1 C 1S 0.13685 0.34570 0.00925 0.04429 -0.05559 2 1PX 0.03828 0.06828 0.00476 0.00450 0.01090 3 1PY -0.02053 -0.05535 0.00570 -0.00646 0.01006 4 1PZ 0.02401 0.05973 0.00219 0.00924 -0.03138 5 2 C 1S 0.13685 0.34570 -0.00925 0.04429 -0.05559 6 1PX 0.03828 0.06828 -0.00476 0.00450 0.01089 7 1PY 0.02053 0.05535 0.00570 0.00646 -0.01006 8 1PZ 0.02401 0.05973 -0.00219 0.00924 -0.03138 9 3 C 1S 0.15867 0.32839 -0.02933 0.04132 -0.06114 10 1PX 0.00919 -0.03549 -0.00915 -0.00893 0.03838 11 1PY 0.04351 0.09162 0.00105 0.00710 -0.01829 12 1PZ -0.00190 0.00632 0.00085 0.00638 -0.06207 13 4 C 1S 0.15867 0.32839 0.02933 0.04132 -0.06113 14 1PX 0.00919 -0.03549 0.00916 -0.00893 0.03838 15 1PY -0.04351 -0.09162 0.00105 -0.00710 0.01829 16 1PZ -0.00189 0.00632 -0.00085 0.00638 -0.06207 17 5 H 1S 0.03397 0.08968 0.00313 0.01203 -0.01244 18 6 H 1S 0.03397 0.08968 -0.00313 0.01203 -0.01244 19 7 C 1S 0.37151 -0.16119 0.33438 0.05817 0.08509 20 1PX 0.02026 -0.07445 0.07370 0.03924 -0.16341 21 1PY -0.06833 -0.00110 0.17589 0.29554 0.00665 22 1PZ 0.02466 -0.03759 0.05563 0.02951 -0.13811 23 8 C 1S 0.27309 0.05632 0.06787 -0.09401 0.48721 24 1PX 0.05313 -0.06860 0.03168 -0.02324 0.03963 25 1PY -0.05241 -0.01358 0.04504 0.05797 -0.11734 26 1PZ 0.06037 0.00236 0.02501 -0.00879 -0.00355 27 9 C 1S 0.27309 0.05632 -0.06787 -0.09401 0.48721 28 1PX 0.05313 -0.06860 -0.03168 -0.02324 0.03963 29 1PY 0.05241 0.01358 0.04504 -0.05797 0.11734 30 1PZ 0.06037 0.00236 -0.02501 -0.00879 -0.00355 31 10 C 1S 0.37151 -0.16120 -0.33438 0.05817 0.08509 32 1PX 0.02026 -0.07445 -0.07370 0.03925 -0.16341 33 1PY 0.06833 0.00110 0.17588 -0.29554 -0.00665 34 1PZ 0.02466 -0.03759 -0.05563 0.02951 -0.13811 35 11 O 1S 0.48296 -0.29327 0.00000 -0.46086 -0.46414 36 1PX -0.11877 0.04253 0.00000 0.08632 -0.01290 37 1PY 0.00000 0.00000 0.12222 0.00000 0.00000 38 1PZ -0.08892 0.04140 0.00000 0.06763 -0.01591 39 12 O 1S 0.22140 -0.18455 -0.54544 0.50952 -0.06027 40 1PX -0.03587 0.01474 0.06994 -0.05917 -0.02654 41 1PY 0.09496 -0.06415 -0.15915 0.09967 -0.01851 42 1PZ -0.02352 0.01541 0.05008 -0.04226 -0.02491 43 13 O 1S 0.22141 -0.18454 0.54545 0.50952 -0.06027 44 1PX -0.03587 0.01474 -0.06994 -0.05917 -0.02654 45 1PY -0.09496 0.06415 -0.15915 -0.09967 0.01851 46 1PZ -0.02352 0.01541 -0.05008 -0.04226 -0.02491 47 14 C 1S 0.14540 0.29664 -0.01736 0.04394 -0.18397 48 1PX 0.00086 -0.03294 -0.00403 -0.00630 0.02035 49 1PY 0.01972 0.04303 0.00900 0.00425 -0.03331 50 1PZ -0.03930 -0.07027 0.00614 -0.00609 -0.00336 51 15 C 1S 0.14540 0.29664 0.01735 0.04394 -0.18396 52 1PX 0.00086 -0.03294 0.00403 -0.00630 0.02035 53 1PY -0.01972 -0.04303 0.00900 -0.00425 0.03331 54 1PZ -0.03930 -0.07027 -0.00614 -0.00609 -0.00336 55 16 H 1S 0.05886 0.07909 -0.01736 0.01416 -0.05506 56 17 H 1S 0.04077 0.09351 -0.00488 0.01566 -0.07081 57 18 H 1S 0.04077 0.09351 0.00487 0.01566 -0.07081 58 19 H 1S 0.05886 0.07909 0.01736 0.01416 -0.05506 59 20 H 1S 0.04650 0.08602 -0.01499 0.01392 -0.00853 60 21 H 1S 0.07162 0.03085 -0.02592 -0.01434 0.15377 61 22 H 1S 0.07162 0.03085 0.02592 -0.01434 0.15377 62 23 H 1S 0.04650 0.08602 0.01498 0.01392 -0.00853 6 7 8 9 10 O O O O O Eigenvalues -- -1.19011 -1.18108 -0.97165 -0.89237 -0.86943 1 1 C 1S 0.42654 0.24620 -0.07550 -0.29952 -0.21359 2 1PX -0.00275 0.07648 -0.00464 -0.02634 0.16764 3 1PY -0.09920 0.14731 -0.04459 -0.17321 0.22327 4 1PZ -0.02612 0.06425 -0.02303 0.01141 0.13334 5 2 C 1S 0.42654 -0.24620 0.07550 0.29952 -0.21359 6 1PX -0.00275 -0.07648 0.00465 0.02634 0.16764 7 1PY 0.09920 0.14731 -0.04460 -0.17320 -0.22327 8 1PZ -0.02612 -0.06425 0.02303 -0.01141 0.13335 9 3 C 1S 0.02156 -0.48298 0.08465 0.03541 0.39325 10 1PX -0.11632 0.02882 -0.06290 -0.15135 0.02176 11 1PY 0.01736 -0.00503 0.00398 0.00422 -0.10853 12 1PZ -0.16423 -0.00798 0.02505 -0.26033 -0.01711 13 4 C 1S 0.02155 0.48298 -0.08465 -0.03541 0.39325 14 1PX -0.11632 -0.02882 0.06290 0.15134 0.02176 15 1PY -0.01736 -0.00503 0.00398 0.00422 0.10853 16 1PZ -0.16423 0.00798 -0.02505 0.26033 -0.01710 17 5 H 1S 0.15062 0.09048 -0.03210 -0.16576 -0.12570 18 6 H 1S 0.15062 -0.09048 0.03210 0.16576 -0.12570 19 7 C 1S -0.02013 0.03621 0.37416 0.02209 -0.06230 20 1PX 0.04997 -0.05216 -0.09596 0.01761 0.00991 21 1PY 0.00343 -0.02186 -0.11168 -0.01949 0.02099 22 1PZ 0.01774 -0.01859 -0.07699 0.04021 0.02785 23 8 C 1S -0.06295 0.10667 0.32418 -0.06513 -0.00551 24 1PX -0.03006 -0.02438 0.09614 0.01926 -0.08770 25 1PY 0.01492 0.05908 0.16924 -0.03750 0.03615 26 1PZ -0.02240 0.02556 0.04773 0.02034 0.00673 27 9 C 1S -0.06295 -0.10668 -0.32418 0.06513 -0.00552 28 1PX -0.03006 0.02437 -0.09614 -0.01926 -0.08770 29 1PY -0.01492 0.05908 0.16924 -0.03750 -0.03615 30 1PZ -0.02240 -0.02556 -0.04773 -0.02034 0.00673 31 10 C 1S -0.02013 -0.03621 -0.37416 -0.02209 -0.06229 32 1PX 0.04997 0.05216 0.09596 -0.01761 0.00991 33 1PY -0.00343 -0.02186 -0.11168 -0.01949 -0.02099 34 1PZ 0.01774 0.01859 0.07699 -0.04021 0.02785 35 11 O 1S 0.11729 0.00000 0.00000 0.00000 0.08623 36 1PX 0.01335 0.00000 0.00000 0.00000 0.04390 37 1PY 0.00000 0.00519 0.25587 0.06199 0.00000 38 1PZ -0.00344 0.00000 0.00000 0.00000 0.04032 39 12 O 1S 0.03387 0.07889 0.30168 0.02806 0.02533 40 1PX 0.01027 0.01047 0.05658 0.00145 0.00474 41 1PY 0.00548 0.00664 -0.09875 -0.02095 -0.01802 42 1PZ -0.00044 -0.00003 0.04469 -0.01647 0.01185 43 13 O 1S 0.03387 -0.07889 -0.30168 -0.02806 0.02533 44 1PX 0.01027 -0.01047 -0.05658 -0.00145 0.00473 45 1PY -0.00548 0.00664 -0.09875 -0.02095 0.01803 46 1PZ -0.00044 0.00003 -0.04469 0.01647 0.01185 47 14 C 1S -0.41537 -0.24676 0.05577 -0.37847 -0.17216 48 1PX -0.02437 0.02882 -0.02448 -0.01382 -0.04447 49 1PY -0.07960 0.12406 -0.02770 0.17816 -0.15659 50 1PZ -0.02799 0.08477 -0.00863 -0.01157 -0.17742 51 15 C 1S -0.41537 0.24676 -0.05578 0.37847 -0.17216 52 1PX -0.02437 -0.02882 0.02448 0.01382 -0.04447 53 1PY 0.07960 0.12406 -0.02770 0.17816 0.15659 54 1PZ -0.02799 -0.08477 0.00863 0.01157 -0.17742 55 16 H 1S -0.15778 -0.09052 0.00594 -0.19074 -0.08907 56 17 H 1S -0.14612 -0.09323 0.03092 -0.17955 -0.09277 57 18 H 1S -0.14613 0.09323 -0.03092 0.17955 -0.09277 58 19 H 1S -0.15778 0.09052 -0.00594 0.19074 -0.08907 59 20 H 1S -0.00028 -0.18257 0.02195 0.01373 0.22347 60 21 H 1S -0.00313 -0.05877 -0.14623 0.05726 0.02585 61 22 H 1S -0.00314 0.05877 0.14623 -0.05726 0.02585 62 23 H 1S -0.00029 0.18257 -0.02195 -0.01373 0.22347 11 12 13 14 15 O O O O O Eigenvalues -- -0.83228 -0.81032 -0.67968 -0.66424 -0.65439 1 1 C 1S 0.10216 0.01910 0.01764 -0.03333 -0.01490 2 1PX -0.00789 -0.02117 -0.09258 0.14165 0.12364 3 1PY 0.05870 0.02627 0.09834 -0.10579 -0.15093 4 1PZ 0.01251 0.03327 -0.16459 0.20104 0.02650 5 2 C 1S -0.10216 0.01910 0.01764 -0.03333 -0.01489 6 1PX 0.00790 -0.02117 -0.09258 0.14165 0.12364 7 1PY 0.05870 -0.02626 -0.09834 0.10579 0.15092 8 1PZ -0.01251 0.03327 -0.16459 0.20104 0.02649 9 3 C 1S -0.02375 0.07062 -0.00708 -0.01989 -0.03485 10 1PX 0.08520 -0.02141 0.04461 -0.08597 0.11269 11 1PY -0.01222 -0.03843 -0.18820 0.22615 0.16956 12 1PZ 0.01107 0.02186 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0.01931 12 1PZ -0.24542 0.30845 -0.19981 -0.02376 0.01049 13 4 C 1S 0.15861 -0.05774 -0.18286 -0.10767 0.00360 14 1PX 0.15109 0.23372 0.18534 0.12934 -0.00103 15 1PY 0.08467 0.05641 -0.07132 0.32969 0.01931 16 1PZ 0.24542 0.30845 0.19981 0.02376 -0.01049 17 5 H 1S -0.17503 -0.19315 0.08274 0.20507 0.00510 18 6 H 1S 0.17503 -0.19316 -0.08274 -0.20507 -0.00510 19 7 C 1S 0.01145 -0.00735 0.00201 -0.00129 -0.05405 20 1PX -0.01476 0.01555 0.00627 0.01570 -0.22061 21 1PY -0.00184 0.01555 0.01915 -0.01933 0.41071 22 1PZ 0.00320 -0.01177 -0.00866 0.00350 -0.18106 23 8 C 1S 0.00407 0.00471 0.00557 0.00862 0.02760 24 1PX -0.00275 -0.00253 -0.01718 -0.00537 -0.03190 25 1PY -0.00007 0.00277 -0.00778 -0.00110 -0.27672 26 1PZ -0.04253 0.00399 0.00818 0.01060 0.01331 27 9 C 1S -0.00407 0.00471 -0.00557 -0.00862 -0.02760 28 1PX 0.00275 -0.00252 0.01718 0.00537 0.03190 29 1PY -0.00007 -0.00277 -0.00778 -0.00110 -0.27672 30 1PZ 0.04253 0.00399 -0.00819 -0.01060 -0.01331 31 10 C 1S -0.01145 -0.00735 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0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.53770 37 1PY 0.00000 1.19062 38 1PZ 0.00000 0.00000 1.65265 39 12 O 1S 0.00000 0.00000 0.00000 1.91063 40 1PX 0.00000 0.00000 0.00000 0.00000 1.58635 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 16 H 1S 0.00000 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0.00000 0.00000 0.00000 60 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 15 C 1S 1.21364 52 1PX 0.00000 1.03860 53 1PY 0.00000 0.00000 0.94817 54 1PZ 0.00000 0.00000 0.00000 0.95106 55 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.89254 56 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 17 H 1S 0.89711 57 18 H 1S 0.00000 0.89711 58 19 H 1S 0.00000 0.00000 0.89254 59 20 H 1S 0.00000 0.00000 0.00000 0.86189 60 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.82933 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.82933 62 23 H 1S 0.00000 0.86189 Gross orbital populations: 1 1 1 C 1S 1.22224 2 1PX 0.96450 3 1PY 0.94530 4 1PZ 1.01692 5 2 C 1S 1.22224 6 1PX 0.96450 7 1PY 0.94530 8 1PZ 1.01692 9 3 C 1S 1.24748 10 1PX 0.90311 11 1PY 0.99783 12 1PZ 0.93250 13 4 C 1S 1.24748 14 1PX 0.90311 15 1PY 0.99783 16 1PZ 0.93250 17 5 H 1S 0.85994 18 6 H 1S 0.85994 19 7 C 1S 1.23800 20 1PX 0.81537 21 1PY 0.83821 22 1PZ 0.78571 23 8 C 1S 1.24874 24 1PX 0.97883 25 1PY 0.95408 26 1PZ 1.02342 27 9 C 1S 1.24874 28 1PX 0.97883 29 1PY 0.95408 30 1PZ 1.02343 31 10 C 1S 1.23800 32 1PX 0.81537 33 1PY 0.83821 34 1PZ 0.78571 35 11 O 1S 1.88356 36 1PX 1.53770 37 1PY 1.19062 38 1PZ 1.65265 39 12 O 1S 1.91063 40 1PX 1.58635 41 1PY 1.25758 42 1PZ 1.50863 43 13 O 1S 1.91063 44 1PX 1.58636 45 1PY 1.25758 46 1PZ 1.50863 47 14 C 1S 1.21364 48 1PX 1.03860 49 1PY 0.94817 50 1PZ 0.95106 51 15 C 1S 1.21364 52 1PX 1.03860 53 1PY 0.94817 54 1PZ 0.95106 55 16 H 1S 0.89254 56 17 H 1S 0.89711 57 18 H 1S 0.89711 58 19 H 1S 0.89254 59 20 H 1S 0.86189 60 21 H 1S 0.82933 61 22 H 1S 0.82933 62 23 H 1S 0.86189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148960 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148962 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080920 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080922 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859940 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859940 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.677294 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.205078 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205084 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.677293 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.264531 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263201 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.263201 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151468 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151468 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.892542 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897105 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897106 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892542 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861894 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829326 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829327 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861894 Mulliken charges: 1 1 C -0.148960 2 C -0.148962 3 C -0.080920 4 C -0.080922 5 H 0.140060 6 H 0.140060 7 C 0.322706 8 C -0.205078 9 C -0.205084 10 C 0.322707 11 O -0.264531 12 O -0.263201 13 O -0.263201 14 C -0.151468 15 C -0.151468 16 H 0.107458 17 H 0.102895 18 H 0.102894 19 H 0.107458 20 H 0.138106 21 H 0.170674 22 H 0.170673 23 H 0.138106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008900 2 C -0.008902 3 C 0.057186 4 C 0.057184 7 C 0.322706 8 C -0.034405 9 C -0.034410 10 C 0.322707 11 O -0.264531 12 O -0.263201 13 O -0.263201 14 C 0.058884 15 C 0.058884 APT charges: 1 1 C -0.157040 2 C -0.157048 3 C -0.120308 4 C -0.120321 5 H 0.140637 6 H 0.140637 7 C 1.154959 8 C -0.135498 9 C -0.135518 10 C 1.154968 11 O -0.819509 12 O -0.718098 13 O -0.718095 14 C -0.063043 15 C -0.063040 16 H 0.057086 17 H 0.058122 18 H 0.058121 19 H 0.057086 20 H 0.098471 21 H 0.094471 22 H 0.094470 23 H 0.098472 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016404 2 C -0.016411 3 C -0.021837 4 C -0.021849 7 C 1.154959 8 C -0.041029 9 C -0.041046 10 C 1.154968 11 O -0.819509 12 O -0.718098 13 O -0.718095 14 C 0.052165 15 C 0.052167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2698 Y= 0.0000 Z= -1.7794 Tot= 5.5621 N-N= 4.705462357443D+02 E-N=-8.432440780460D+02 KE=-4.715016274959D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.555547 -1.376049 2 O -1.456648 -1.327842 3 O -1.444597 -1.217891 4 O -1.369146 -1.145835 5 O -1.232419 -1.113415 6 O -1.190108 -1.112252 7 O -1.181081 -1.101757 8 O -0.971651 -0.881506 9 O -0.892367 -0.842398 10 O -0.869433 -0.816792 11 O -0.832283 -0.754364 12 O -0.810319 -0.749300 13 O -0.679676 -0.639108 14 O -0.664238 -0.629705 15 O -0.654388 -0.615129 16 O -0.646771 -0.642995 17 O -0.632055 -0.595850 18 O -0.590518 -0.525179 19 O -0.583294 -0.554046 20 O -0.570281 -0.509084 21 O -0.555326 -0.523267 22 O -0.548283 -0.514516 23 O -0.542791 -0.508644 24 O -0.529839 -0.514959 25 O -0.523226 -0.511963 26 O -0.480145 -0.473143 27 O -0.469632 -0.493730 28 O -0.455368 -0.453486 29 O -0.455318 -0.425552 30 O -0.445444 -0.442841 31 O -0.432470 -0.396184 32 O -0.425455 -0.394439 33 O -0.366721 -0.382906 34 O -0.342696 -0.388956 35 V -0.040485 -0.296921 36 V -0.020131 -0.296960 37 V 0.033870 -0.254338 38 V 0.052577 -0.227806 39 V 0.063093 -0.248676 40 V 0.066993 -0.244165 41 V 0.093110 -0.254211 42 V 0.106035 -0.202542 43 V 0.115653 -0.250974 44 V 0.118906 -0.254760 45 V 0.123481 -0.291265 46 V 0.127564 -0.301551 47 V 0.132513 -0.283573 48 V 0.138320 -0.200438 49 V 0.143075 -0.212372 50 V 0.146713 -0.270036 51 V 0.147420 -0.259386 52 V 0.154492 -0.248424 53 V 0.155362 -0.274835 54 V 0.157719 -0.249736 55 V 0.158969 -0.262711 56 V 0.163897 -0.209413 57 V 0.175707 -0.215755 58 V 0.181739 -0.167694 59 V 0.190932 -0.185479 60 V 0.195304 -0.111871 61 V 0.226250 -0.079678 62 V 0.229770 -0.088313 Total kinetic energy from orbitals=-4.715016274959D+01 Exact polarizability: 112.773 0.000 122.761 7.118 0.000 70.259 Approx polarizability: 87.569 0.000 117.901 8.167 0.000 51.669 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 --- -810.8730 -3.2627 -2.4334 -0.0045 0.0634 0.5714 Low frequencies --- 3.7142 60.7772 123.7116 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3767832 16.5300719 8.9907701 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 -- -810.8730 60.7772 123.7115 Red. masses -- 7.0416 4.4886 7.1672 Frc consts -- 2.7279 0.0098 0.0646 IR Inten -- 97.5490 0.5524 0.0409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.05 0.04 0.10 0.07 0.08 0.15 -0.02 2 6 -0.05 0.09 -0.05 -0.04 0.10 -0.07 -0.08 0.15 0.02 3 6 0.32 0.07 -0.16 -0.10 -0.04 -0.12 -0.15 0.06 0.03 4 6 0.32 -0.07 -0.16 0.10 -0.04 0.12 0.15 0.06 -0.03 5 1 -0.18 0.05 0.18 0.07 0.20 0.13 0.15 0.21 -0.04 6 1 -0.18 -0.05 0.18 -0.07 0.20 -0.13 -0.15 0.21 0.04 7 6 -0.02 0.00 -0.01 0.00 0.04 -0.09 -0.11 -0.07 0.00 8 6 -0.25 0.12 0.23 -0.01 -0.03 -0.03 -0.01 -0.18 -0.06 9 6 -0.25 -0.12 0.23 0.01 -0.03 0.03 0.01 -0.18 0.06 10 6 -0.02 0.00 -0.01 0.00 0.04 0.09 0.11 -0.07 0.00 11 8 -0.01 0.00 -0.03 0.00 0.08 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.00 -0.01 0.07 0.19 0.33 -0.01 -0.11 13 8 0.01 0.00 0.00 0.01 0.07 -0.19 -0.33 -0.01 0.11 14 6 0.00 0.00 0.00 -0.10 -0.18 -0.05 -0.04 0.04 0.00 15 6 0.00 0.00 0.00 0.10 -0.18 0.05 0.04 0.04 0.00 16 1 -0.02 0.01 0.08 -0.16 -0.33 -0.02 -0.05 -0.02 -0.06 17 1 -0.07 -0.03 -0.08 -0.19 -0.15 -0.12 -0.02 0.09 0.05 18 1 -0.07 0.03 -0.08 0.19 -0.15 0.12 0.02 0.09 -0.05 19 1 -0.02 -0.01 0.08 0.16 -0.33 0.02 0.05 -0.02 0.06 20 1 0.04 0.02 -0.05 -0.16 -0.04 -0.22 -0.30 0.04 0.05 21 1 0.28 0.12 -0.21 0.07 -0.07 0.04 0.00 -0.26 0.13 22 1 0.28 -0.12 -0.21 -0.07 -0.07 -0.04 0.00 -0.26 -0.13 23 1 0.04 -0.02 -0.05 0.16 -0.04 0.22 0.30 0.04 -0.05 4 5 6 A A A Frequencies -- 139.1068 167.4613 219.0736 Red. masses -- 8.3683 14.4073 4.4196 Frc consts -- 0.0954 0.2380 0.1250 IR Inten -- 4.1397 0.3691 0.2178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 2 6 -0.10 0.00 -0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 3 6 -0.17 0.00 0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 4 6 -0.17 0.00 0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 5 1 -0.05 0.00 -0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 6 1 -0.05 0.00 -0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 7 6 0.11 0.00 0.03 -0.11 0.00 0.06 0.04 0.07 0.03 8 6 -0.03 0.00 0.20 0.01 0.00 -0.09 0.01 0.09 0.00 9 6 -0.03 0.00 0.20 0.01 0.00 -0.09 -0.01 0.09 0.00 10 6 0.11 0.00 0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 11 8 0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 12 8 0.29 0.01 -0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 13 8 0.29 -0.01 -0.19 0.14 0.00 -0.29 0.04 0.05 0.08 14 6 -0.24 0.00 0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 15 6 -0.24 0.00 0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 16 1 -0.24 0.01 0.05 0.10 0.00 0.01 -0.22 -0.20 0.16 17 1 -0.26 -0.01 0.02 0.10 0.00 0.00 -0.24 0.19 0.11 18 1 -0.26 0.01 0.02 0.10 0.00 0.00 0.24 0.19 -0.11 19 1 -0.24 -0.01 0.05 0.10 0.00 0.01 0.22 -0.20 -0.16 20 1 -0.18 0.00 0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 21 1 -0.04 0.01 0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 22 1 -0.04 -0.01 0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 23 1 -0.18 0.00 0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 7 8 9 A A A Frequencies -- 234.6259 257.7986 359.4047 Red. masses -- 3.8311 1.9124 3.0046 Frc consts -- 0.1243 0.0749 0.2287 IR Inten -- 3.3503 0.1339 2.8165 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 2 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 3 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 4 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 5 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 6 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 7 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 8 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.14 9 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.14 10 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 11 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 12 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 13 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 14 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 15 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 16 1 -0.15 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 17 1 -0.23 -0.01 0.05 0.41 -0.20 0.14 -0.33 -0.01 -0.12 18 1 -0.23 0.01 0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 19 1 -0.15 -0.01 0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 20 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 21 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 22 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 23 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 10 11 12 A A A Frequencies -- 390.5950 446.8249 500.7663 Red. masses -- 11.0261 7.0538 2.1226 Frc consts -- 0.9911 0.8298 0.3136 IR Inten -- 19.5971 0.0289 0.0491 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.06 -0.04 0.00 0.06 -0.13 0.02 0.13 2 6 0.06 0.00 -0.06 0.04 0.00 -0.06 0.13 0.02 -0.13 3 6 -0.04 -0.01 0.05 -0.10 -0.01 0.05 -0.08 -0.03 0.07 4 6 -0.04 0.01 0.05 0.10 -0.01 -0.05 0.08 -0.03 -0.07 5 1 0.15 0.00 -0.13 -0.14 0.04 0.18 -0.42 0.06 0.40 6 1 0.15 0.00 -0.13 0.14 0.04 -0.18 0.42 0.06 -0.40 7 6 -0.13 0.01 -0.12 -0.14 -0.07 0.26 0.01 0.02 -0.04 8 6 -0.16 0.02 -0.10 -0.21 0.02 0.29 0.00 -0.01 -0.04 9 6 -0.16 -0.02 -0.10 0.21 0.02 -0.29 0.00 -0.01 0.04 10 6 -0.13 -0.01 -0.12 0.14 -0.07 -0.26 -0.01 0.02 0.04 11 8 -0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 0.02 0.00 12 8 0.31 0.28 0.25 0.02 0.01 0.15 -0.02 -0.01 -0.03 13 8 0.31 -0.28 0.25 -0.02 0.01 -0.15 0.02 -0.01 0.03 14 6 0.03 0.00 0.02 -0.05 0.07 0.00 0.02 0.00 0.02 15 6 0.03 0.00 0.02 0.05 0.07 0.00 -0.02 0.00 -0.02 16 1 0.06 0.01 -0.05 -0.05 0.03 -0.05 0.08 0.04 -0.11 17 1 0.10 -0.01 0.08 -0.04 0.14 0.04 0.17 -0.01 0.16 18 1 0.10 0.01 0.08 0.04 0.14 -0.04 -0.17 -0.01 -0.16 19 1 0.06 -0.01 -0.05 0.05 0.03 0.05 -0.08 0.04 0.11 20 1 -0.12 -0.03 0.10 -0.02 0.01 0.06 -0.10 -0.03 0.08 21 1 -0.20 0.02 -0.12 0.10 0.17 -0.34 -0.02 -0.07 0.09 22 1 -0.20 -0.02 -0.12 -0.10 0.17 0.34 0.02 -0.07 -0.09 23 1 -0.12 0.03 0.10 0.02 0.01 -0.06 0.10 -0.03 -0.08 13 14 15 A A A Frequencies -- 554.8588 581.8631 601.4574 Red. masses -- 6.2345 5.5741 5.5622 Frc consts -- 1.1309 1.1119 1.1855 IR Inten -- 17.4344 0.4738 1.3388 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 2 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 3 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 4 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 5 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 6 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 7 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 0.09 0.00 -0.09 8 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 0.04 0.01 -0.04 9 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 0.04 -0.01 -0.04 10 6 0.23 0.13 0.06 0.07 0.01 -0.03 0.09 0.00 -0.09 11 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 12 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 13 8 0.18 -0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 14 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 15 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 16 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 17 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 18 1 0.05 0.05 0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 19 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 20 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 21 1 0.35 -0.34 0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 22 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 23 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 16 17 18 A A A Frequencies -- 674.2248 698.0843 734.7173 Red. masses -- 6.7853 12.1726 6.0718 Frc consts -- 1.8173 3.4950 1.9311 IR Inten -- 9.2669 0.8692 4.8490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 2 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 3 6 0.02 0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 -0.02 4 6 0.02 -0.13 -0.02 0.01 0.02 0.00 -0.04 0.00 0.02 5 1 0.07 0.06 -0.07 0.02 -0.01 -0.01 -0.03 0.00 0.03 6 1 0.07 -0.06 -0.07 0.02 0.01 -0.01 0.03 0.00 -0.03 7 6 -0.27 -0.03 0.33 0.05 -0.39 -0.04 -0.09 0.06 0.30 8 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 0.23 -0.20 -0.07 9 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 -0.23 -0.20 0.07 10 6 -0.27 0.03 0.33 0.05 0.39 -0.04 0.09 0.06 -0.30 11 8 0.13 0.00 -0.16 0.31 0.00 0.27 0.00 0.03 0.00 12 8 0.05 0.05 -0.08 -0.13 0.37 -0.07 -0.09 0.11 0.02 13 8 0.05 -0.05 -0.08 -0.13 -0.37 -0.07 0.09 0.11 -0.02 14 6 0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 15 6 0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 16 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 17 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 18 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 19 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 20 1 0.23 0.17 -0.13 0.01 -0.02 0.01 -0.12 -0.04 0.10 21 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 -0.42 -0.22 0.16 22 1 0.29 0.08 -0.12 0.01 0.25 0.13 0.42 -0.22 -0.16 23 1 0.23 -0.17 -0.13 0.01 0.02 0.01 0.12 -0.04 -0.10 19 20 21 A A A Frequencies -- 771.5494 802.0937 819.7335 Red. masses -- 5.8256 1.1448 1.2141 Frc consts -- 2.0432 0.4340 0.4807 IR Inten -- 7.5436 72.1580 0.4172 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 0.04 -0.01 -0.05 -0.01 0.01 -0.01 2 6 -0.04 -0.03 -0.02 0.04 0.01 -0.05 -0.01 -0.01 -0.01 3 6 -0.02 0.03 0.00 -0.01 -0.01 0.01 -0.01 0.03 0.00 4 6 0.02 0.03 0.00 -0.01 0.01 0.01 -0.01 -0.03 0.00 5 1 -0.01 -0.01 0.07 -0.33 0.06 0.32 0.05 0.02 -0.05 6 1 0.01 -0.01 -0.07 -0.33 -0.06 0.32 0.05 -0.02 -0.05 7 6 -0.25 -0.05 0.08 -0.01 0.00 0.01 0.01 0.00 -0.01 8 6 0.02 0.24 -0.23 0.02 0.01 -0.03 -0.01 -0.01 0.02 9 6 -0.02 0.24 0.23 0.02 -0.01 -0.03 -0.01 0.01 0.02 10 6 0.25 -0.05 -0.08 -0.01 0.00 0.01 0.01 0.00 -0.01 11 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 12 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.01 0.00 0.01 0.01 0.02 0.08 0.00 -0.02 15 6 0.02 -0.01 0.00 0.01 -0.01 0.02 0.08 0.00 -0.02 16 1 0.01 -0.03 -0.10 -0.03 -0.04 0.08 -0.15 -0.27 0.31 17 1 0.05 -0.02 0.06 -0.06 0.04 -0.03 -0.32 0.26 -0.24 18 1 -0.05 -0.02 -0.06 -0.06 -0.04 -0.03 -0.32 -0.26 -0.24 19 1 -0.01 -0.03 0.10 -0.03 0.04 0.08 -0.15 0.27 0.31 20 1 0.19 0.06 -0.10 -0.40 -0.09 0.26 -0.02 0.03 0.01 21 1 -0.24 0.22 0.34 0.14 0.00 -0.09 -0.22 -0.04 0.16 22 1 0.24 0.22 -0.34 0.14 0.00 -0.09 -0.22 0.04 0.16 23 1 -0.19 0.06 0.10 -0.40 0.09 0.26 -0.02 -0.03 0.01 22 23 24 A A A Frequencies -- 877.3801 891.9821 971.0969 Red. masses -- 1.5074 1.1533 1.4882 Frc consts -- 0.6837 0.5406 0.8269 IR Inten -- 1.2874 13.6449 1.0338 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 2 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 0.03 0.09 3 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01 4 6 0.03 0.08 -0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 5 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13 6 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 0.25 0.03 -0.13 7 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 8 6 0.00 -0.04 0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 9 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 10 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 11 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 14 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 0.02 0.02 -0.07 15 6 0.03 -0.02 -0.06 0.02 0.01 0.00 -0.02 0.02 0.07 16 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 -0.02 0.02 0.05 17 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 -0.11 0.00 -0.18 18 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 0.11 0.00 0.18 19 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 0.02 0.02 -0.05 20 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 0.18 -0.01 -0.15 21 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 -0.41 -0.16 0.32 22 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 0.41 -0.16 -0.32 23 1 -0.51 0.18 0.28 -0.24 0.06 0.09 -0.18 -0.01 0.15 25 26 27 A A A Frequencies -- 976.7392 984.8642 996.7802 Red. masses -- 1.3223 1.4597 2.0539 Frc consts -- 0.7433 0.8342 1.2023 IR Inten -- 0.0577 2.7083 0.1068 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 2 6 0.02 0.00 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 3 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 4 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 5 1 -0.20 0.00 0.14 0.41 -0.04 -0.39 -0.02 -0.11 0.11 6 1 -0.20 0.00 0.14 -0.41 -0.04 0.39 0.02 -0.11 -0.11 7 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 8 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 9 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 10 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 11 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 15 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 16 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 17 1 -0.03 0.15 0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 18 1 -0.03 -0.15 0.06 -0.03 -0.01 -0.04 0.08 -0.14 0.13 19 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 20 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 21 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.29 -0.11 0.22 22 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.29 -0.11 -0.22 23 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 28 29 30 A A A Frequencies -- 1059.1591 1063.8255 1068.9750 Red. masses -- 1.6384 2.0743 2.1187 Frc consts -- 1.0829 1.3831 1.4264 IR Inten -- 0.0566 1.9218 19.0715 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 2 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 3 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 4 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 5 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 6 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 7 6 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 8 6 0.00 0.00 -0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 9 6 0.00 0.00 0.04 0.01 0.01 0.03 -0.08 -0.03 -0.08 10 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 11 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 12 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 13 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 14 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 15 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 16 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.07 0.13 17 1 -0.21 0.05 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 18 1 0.21 0.05 0.24 -0.04 -0.18 -0.08 0.03 0.03 0.02 19 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.13 20 1 0.17 0.03 -0.17 0.30 0.08 0.41 0.06 0.00 -0.06 21 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 22 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 23 1 -0.17 0.03 0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 31 32 33 A A A Frequencies -- 1095.9740 1099.5234 1101.7856 Red. masses -- 1.1793 5.0345 1.6992 Frc consts -- 0.8346 3.5860 1.2153 IR Inten -- 3.1476 2.9178 9.3310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 2 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 3 6 0.01 0.01 -0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 4 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 5 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.20 6 1 0.01 0.00 -0.01 0.01 0.03 -0.02 0.15 -0.36 0.20 7 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 -0.01 0.00 8 6 0.05 -0.03 0.04 0.23 -0.01 0.19 0.04 -0.02 -0.01 9 6 0.05 0.03 0.04 0.23 0.01 0.19 -0.04 -0.02 0.01 10 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 -0.01 0.00 11 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 0.03 0.00 12 8 -0.01 0.03 -0.01 -0.06 0.13 -0.04 0.00 -0.01 0.00 13 8 -0.01 -0.03 -0.01 -0.06 -0.13 -0.04 0.00 -0.01 0.00 14 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 15 6 0.00 0.02 0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 16 1 0.02 0.03 0.03 0.01 0.00 0.00 -0.07 -0.26 -0.12 17 1 -0.01 -0.11 -0.05 0.00 -0.10 -0.04 -0.12 -0.17 -0.27 18 1 -0.01 0.11 -0.05 0.00 0.10 -0.04 0.12 -0.17 0.27 19 1 0.02 -0.03 0.03 0.01 0.00 0.00 0.07 -0.26 0.12 20 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.08 0.15 0.11 0.02 21 1 -0.32 0.56 -0.22 0.36 -0.23 0.33 0.11 0.09 -0.14 22 1 -0.32 -0.56 -0.22 0.36 0.23 0.33 -0.11 0.09 0.14 23 1 -0.13 0.01 -0.04 -0.15 0.00 -0.08 -0.15 0.11 -0.02 34 35 36 A A A Frequencies -- 1160.6390 1167.5236 1182.3837 Red. masses -- 1.1604 1.1564 1.2254 Frc consts -- 0.9210 0.9288 1.0094 IR Inten -- 1.3700 3.2363 0.6795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 2 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 0.04 0.02 0.03 3 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 4 6 -0.03 0.03 0.01 -0.01 0.00 0.01 -0.02 -0.04 0.04 5 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 6 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 7 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 9 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 10 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.05 0.00 0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.05 15 6 0.05 0.00 0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 16 1 0.09 0.35 0.30 -0.07 -0.41 -0.08 0.02 0.08 -0.01 17 1 -0.09 -0.38 -0.29 0.02 0.51 0.17 -0.05 -0.10 -0.12 18 1 -0.09 0.38 -0.29 -0.02 0.51 -0.17 -0.05 0.10 -0.12 19 1 0.09 -0.35 0.30 0.07 -0.41 0.08 0.02 -0.08 -0.01 20 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 -0.20 0.05 -0.39 21 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 0.08 -0.03 -0.02 22 1 0.09 0.03 -0.01 0.02 0.00 -0.01 0.08 0.03 -0.02 23 1 0.12 0.02 0.08 0.06 0.00 0.12 -0.20 -0.05 -0.39 37 38 39 A A A Frequencies -- 1198.7345 1203.0714 1208.2567 Red. masses -- 1.4879 1.4999 2.0087 Frc consts -- 1.2597 1.2791 1.7278 IR Inten -- 93.5065 0.8565 160.9436 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 2 6 0.00 0.02 0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 3 6 0.01 -0.01 0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 4 6 -0.01 -0.01 -0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 5 1 0.11 0.27 0.09 0.21 0.55 0.10 0.10 0.26 0.09 6 1 -0.11 0.27 -0.09 0.21 -0.55 0.10 -0.10 0.26 -0.09 7 6 -0.05 0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 0.07 8 6 0.01 -0.02 0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 9 6 -0.01 -0.02 -0.02 0.02 -0.01 0.00 0.01 0.03 0.02 10 6 0.05 0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 11 8 0.00 -0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 12 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 13 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 14 6 0.01 -0.01 -0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 15 6 -0.01 -0.01 0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 16 1 -0.03 -0.18 -0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 17 1 -0.01 -0.04 -0.04 0.07 0.10 0.15 0.01 0.02 0.01 18 1 0.01 -0.04 0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 19 1 0.03 -0.18 0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 20 1 0.31 -0.01 0.47 0.11 -0.10 0.21 0.25 -0.01 0.42 21 1 -0.11 0.12 -0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 22 1 0.11 0.12 0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 23 1 -0.31 -0.01 -0.47 0.11 0.10 0.21 -0.25 -0.01 -0.42 40 41 42 A A A Frequencies -- 1242.7998 1303.9227 1335.9157 Red. masses -- 1.1071 2.6327 1.3206 Frc consts -- 1.0075 2.6373 1.3886 IR Inten -- 3.2045 0.0465 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 2 6 -0.02 0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 3 6 0.01 -0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 4 6 0.01 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 5 1 -0.03 -0.04 -0.04 0.03 0.07 0.02 0.18 0.39 0.14 6 1 -0.03 0.04 -0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 7 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 8 6 0.01 0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 9 6 0.01 -0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 10 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 14 6 0.00 0.05 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 15 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.01 0.05 -0.01 16 1 0.06 0.40 0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 17 1 0.07 0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 18 1 0.07 -0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 19 1 0.06 -0.40 0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 20 1 -0.12 -0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 21 1 -0.05 0.00 0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 22 1 -0.05 0.00 0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 23 1 -0.12 0.01 -0.23 0.03 0.00 0.00 0.20 0.02 0.31 43 44 45 A A A Frequencies -- 1391.4885 1401.5337 1409.4604 Red. masses -- 8.1533 1.1166 3.4985 Frc consts -- 9.3013 1.2923 4.0948 IR Inten -- 220.3596 5.3798 1.5416 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 2 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 3 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 4 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 5 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 6 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 7 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 15 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 16 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 -0.05 -0.27 -0.27 17 1 0.10 -0.08 0.05 0.35 -0.25 0.19 -0.08 -0.18 -0.19 18 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 -0.08 0.18 -0.19 19 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 -0.05 0.27 -0.27 20 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 21 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 22 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 23 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 46 47 48 A A A Frequencies -- 1415.1867 1442.3915 1471.0116 Red. masses -- 1.1215 2.2877 6.0579 Frc consts -- 1.3233 2.8043 7.7234 IR Inten -- 3.2301 2.8769 95.8468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 2 6 -0.01 -0.01 -0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 3 6 0.00 -0.01 0.00 -0.02 -0.08 -0.08 0.02 -0.06 0.18 4 6 0.00 0.01 0.00 0.02 -0.08 0.08 0.02 0.06 0.18 5 1 -0.01 0.00 -0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 6 1 -0.01 0.00 -0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 7 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 10 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.03 0.03 11 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 6 0.01 -0.04 0.05 0.05 0.10 0.17 0.00 0.01 -0.06 15 6 0.01 0.04 0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 16 1 0.23 0.24 -0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 17 1 -0.35 0.25 -0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 18 1 -0.35 -0.25 -0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 19 1 0.23 -0.24 -0.40 -0.02 -0.33 0.32 -0.02 0.11 -0.08 20 1 0.00 -0.01 0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 21 1 -0.02 0.01 -0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 22 1 -0.02 -0.01 -0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 23 1 0.00 0.01 0.01 -0.05 -0.07 -0.02 0.13 0.01 -0.11 49 50 51 A A A Frequencies -- 1544.1094 1665.7759 1692.0544 Red. masses -- 4.5766 9.5869 8.3927 Frc consts -- 6.4291 15.6734 14.1573 IR Inten -- 1.9271 14.3592 17.1254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.24 -0.08 0.14 0.44 0.12 0.25 0.19 0.23 2 6 -0.09 -0.24 -0.08 0.14 -0.44 0.12 -0.25 0.19 -0.23 3 6 0.17 -0.01 0.22 -0.11 0.12 -0.17 0.26 -0.13 0.31 4 6 0.17 0.01 0.22 -0.11 -0.12 -0.17 -0.26 -0.13 -0.31 5 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 -0.02 -0.31 0.03 6 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 0.02 -0.31 -0.03 7 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 8 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 -0.01 0.00 0.01 9 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 14 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 -0.01 -0.08 15 6 -0.03 0.03 -0.08 0.00 0.02 0.03 0.03 -0.01 0.08 16 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 0.01 -0.05 -0.15 17 1 0.00 -0.08 -0.05 0.04 0.08 0.08 -0.03 -0.01 -0.04 18 1 0.00 0.08 -0.05 0.04 -0.08 0.08 0.03 -0.01 0.04 19 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 -0.01 -0.05 0.15 20 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 -0.04 -0.15 -0.13 21 1 0.06 0.02 0.01 -0.09 -0.05 -0.18 0.01 0.00 0.00 22 1 0.06 -0.02 0.01 -0.09 0.05 -0.18 -0.01 0.00 0.00 23 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 0.04 -0.15 0.13 52 53 54 A A A Frequencies -- 2098.6641 2176.0572 2980.7253 Red. masses -- 13.1567 12.8709 1.0869 Frc consts -- 34.1416 35.9088 5.6898 IR Inten -- 632.4964 202.0021 0.0434 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 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 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 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 8 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 9 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 10 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 11 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 13 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 16 1 0.01 0.00 0.01 -0.01 -0.01 0.00 0.40 -0.16 0.14 17 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 0.18 -0.38 18 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 0.18 0.38 19 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.40 -0.16 -0.14 20 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 21 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 22 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 23 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 55 56 57 A A A Frequencies -- 3003.4015 3071.9387 3073.1747 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0789 11.6958 4.7003 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.06 0.00 -0.02 0.02 -0.02 0.03 -0.01 0.03 -0.03 15 6 0.06 0.00 -0.02 0.02 0.02 0.03 0.01 0.03 0.03 16 1 -0.38 0.16 -0.14 -0.50 0.18 -0.13 0.49 -0.18 0.13 17 1 -0.34 -0.19 0.39 0.30 0.13 -0.30 -0.31 -0.14 0.31 18 1 -0.34 0.19 0.39 0.30 -0.13 -0.30 0.31 -0.14 -0.31 19 1 -0.38 -0.16 -0.14 -0.50 -0.18 -0.13 -0.49 -0.18 -0.13 20 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1840 3166.3538 3186.6784 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3683 6.3680 6.4459 IR Inten -- 57.7533 4.6853 32.4421 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.03 0.03 -0.04 2 6 0.00 0.00 0.01 0.01 0.00 0.01 0.03 0.03 0.04 3 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 4 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 5 1 0.06 -0.06 0.07 -0.08 0.08 -0.10 0.39 -0.35 0.46 6 1 -0.06 -0.06 -0.07 -0.08 -0.08 -0.10 -0.39 -0.35 -0.46 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.10 0.68 0.07 -0.10 0.68 0.07 0.02 -0.11 -0.01 21 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 23 1 0.10 0.69 -0.07 -0.10 -0.68 0.07 -0.02 -0.11 0.01 61 62 63 A A A Frequencies -- 3196.8737 3224.4613 3230.5579 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6195 6.6846 IR Inten -- 59.2613 46.4346 82.8195 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 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 6 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 9 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 21 1 -0.01 -0.02 -0.02 -0.24 -0.41 -0.52 0.23 0.41 0.52 22 1 -0.01 0.02 -0.02 0.24 -0.41 0.52 0.23 -0.41 0.52 23 1 -0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.240822049.208412672.44779 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22005 0.88070 0.67531 1 imaginary frequencies ignored. Zero-point vibrational energy 486504.2 (Joules/Mol) 116.27728 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.44 177.99 200.14 240.94 315.20 (Kelvin) 337.57 370.91 517.10 561.98 642.88 720.49 798.32 837.17 865.36 970.06 1004.39 1057.09 1110.09 1154.03 1179.41 1262.35 1283.36 1397.19 1405.31 1417.00 1434.14 1523.89 1530.61 1538.01 1576.86 1581.97 1585.22 1669.90 1679.80 1701.18 1724.71 1730.95 1738.41 1788.11 1876.05 1922.08 2002.04 2016.49 2027.90 2036.14 2075.28 2116.45 2221.63 2396.68 2434.49 3019.51 3130.86 4288.59 4321.22 4419.83 4421.61 4553.99 4555.67 4584.91 4599.58 4639.27 4648.05 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149534 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099114 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.313 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.281 26.403 Vibration 1 0.597 1.973 4.432 Vibration 2 0.610 1.929 3.042 Vibration 3 0.615 1.914 2.816 Vibration 4 0.624 1.883 2.464 Vibration 5 0.647 1.812 1.967 Vibration 6 0.654 1.788 1.843 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.805 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.071 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165736D-68 -68.780582 -158.373143 Total V=0 0.282590D+17 16.451156 37.880187 Vib (Bot) 0.174176D-82 -82.759012 -190.559666 Vib (Bot) 1 0.339739D+01 0.531146 1.223009 Vib (Bot) 2 0.165045D+01 0.217601 0.501046 Vib (Bot) 3 0.146207D+01 0.164970 0.379856 Vib (Bot) 4 0.120441D+01 0.080774 0.185989 Vib (Bot) 5 0.903260D+00 -0.044187 -0.101745 Vib (Bot) 6 0.837744D+00 -0.076889 -0.177043 Vib (Bot) 7 0.754237D+00 -0.122492 -0.282048 Vib (Bot) 8 0.510186D+00 -0.292271 -0.672980 Vib (Bot) 9 0.459439D+00 -0.337772 -0.777749 Vib (Bot) 10 0.384778D+00 -0.414790 -0.955089 Vib (Bot) 11 0.327980D+00 -0.484153 -1.114803 Vib (Bot) 12 0.281513D+00 -0.550502 -1.267578 Vib (Bot) 13 0.261398D+00 -0.582698 -1.341712 Vib (Bot) 14 0.247891D+00 -0.605739 -1.394766 Vib (V=0) 0.296980D+03 2.472727 5.693664 Vib (V=0) 1 0.393399D+01 0.594833 1.369654 Vib (V=0) 2 0.222452D+01 0.347237 0.799542 Vib (V=0) 3 0.204521D+01 0.310737 0.715499 Vib (V=0) 4 0.180407D+01 0.256253 0.590045 Vib (V=0) 5 0.153241D+01 0.185376 0.426844 Vib (V=0) 6 0.147561D+01 0.168972 0.389072 Vib (V=0) 7 0.140492D+01 0.147650 0.339978 Vib (V=0) 8 0.121435D+01 0.084342 0.194205 Vib (V=0) 9 0.117903D+01 0.071526 0.164694 Vib (V=0) 10 0.113092D+01 0.053430 0.123027 Vib (V=0) 11 0.109797D+01 0.040591 0.093465 Vib (V=0) 12 0.107380D+01 0.030924 0.071206 Vib (V=0) 13 0.106421D+01 0.027026 0.062229 Vib (V=0) 14 0.105808D+01 0.024517 0.056453 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101886D+07 6.008114 13.834193 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038625 0.000092399 0.000057110 2 6 0.000038312 -0.000092176 0.000057072 3 6 -0.000156958 0.000001576 0.000062238 4 6 -0.000157476 -0.000001573 0.000062737 5 1 0.000009620 0.000000483 -0.000012214 6 1 0.000009526 -0.000000511 -0.000012123 7 6 -0.000039195 -0.000014402 0.000000122 8 6 0.000125562 -0.000112610 -0.000089733 9 6 0.000125447 0.000112620 -0.000089888 10 6 -0.000039455 0.000014173 0.000000780 11 8 0.000001117 -0.000000022 -0.000004125 12 8 0.000004326 -0.000004453 0.000000487 13 8 0.000004355 0.000004528 0.000000529 14 6 0.000006660 0.000000352 -0.000020220 15 6 0.000006623 -0.000000345 -0.000020707 16 1 -0.000000291 -0.000002431 0.000003559 17 1 -0.000002137 -0.000000878 -0.000001029 18 1 -0.000002135 0.000000914 -0.000001049 19 1 -0.000000282 0.000002447 0.000003507 20 1 0.000017147 0.000009376 -0.000010727 21 1 -0.000003034 0.000005650 0.000011975 22 1 -0.000003481 -0.000005693 0.000012429 23 1 0.000017125 -0.000009424 -0.000010732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157476 RMS 0.000048632 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121309 RMS 0.000018884 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 --- -0.06868 0.00192 0.00418 0.00811 0.00835 Eigenvalues --- 0.01157 0.01209 0.01267 0.01802 0.01813 Eigenvalues --- 0.02282 0.02494 0.02720 0.03328 0.03387 Eigenvalues --- 0.03486 0.03512 0.03666 0.03787 0.03817 Eigenvalues --- 0.03880 0.04445 0.04967 0.04989 0.06274 Eigenvalues --- 0.06516 0.07152 0.07721 0.07987 0.08412 Eigenvalues --- 0.09240 0.11054 0.11086 0.11590 0.12007 Eigenvalues --- 0.13307 0.14379 0.16819 0.17314 0.25813 Eigenvalues --- 0.30815 0.31428 0.31613 0.32106 0.33619 Eigenvalues --- 0.34300 0.35234 0.35279 0.35699 0.36327 Eigenvalues --- 0.37292 0.38077 0.38873 0.39483 0.40230 Eigenvalues --- 0.40625 0.43478 0.50257 0.53280 0.60950 Eigenvalues --- 0.67510 1.17547 1.18488 Eigenvectors required to have negative eigenvalues: R9 R6 R15 D68 D66 1 0.56818 0.56817 -0.14886 0.13643 -0.13643 R2 R4 R1 D6 D12 1 -0.13080 -0.13080 0.12984 0.11412 -0.11412 Angle between quadratic step and forces= 110.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027197 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63967 0.00005 0.00000 -0.00018 -0.00018 2.63950 R2 2.63477 -0.00008 0.00000 0.00022 0.00022 2.63499 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.63477 -0.00008 0.00000 0.00022 0.00022 2.63499 R5 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R6 4.10261 0.00012 0.00000 -0.00116 -0.00116 4.10145 R7 2.81524 -0.00002 0.00000 0.00000 0.00000 2.81524 R8 2.08295 -0.00001 0.00000 -0.00001 -0.00001 2.08295 R9 4.10259 0.00012 0.00000 -0.00114 -0.00114 4.10145 R10 2.81525 -0.00002 0.00000 0.00000 0.00000 2.81524 R11 2.08295 -0.00001 0.00000 -0.00001 -0.00001 2.08295 R12 2.81235 -0.00003 0.00000 -0.00008 -0.00008 2.81227 R13 2.66382 -0.00001 0.00000 0.00000 0.00000 2.66382 R14 2.30646 0.00001 0.00000 0.00002 0.00002 2.30648 R15 2.66450 -0.00008 0.00000 0.00022 0.00022 2.66472 R16 2.06468 -0.00001 0.00000 -0.00001 -0.00001 2.06467 R17 2.81235 -0.00003 0.00000 -0.00008 -0.00008 2.81227 R18 2.06468 -0.00001 0.00000 -0.00001 -0.00001 2.06467 R19 2.66382 -0.00001 0.00000 0.00000 0.00000 2.66382 R20 2.30646 0.00001 0.00000 0.00002 0.00002 2.30648 R21 2.87631 0.00000 0.00000 0.00001 0.00001 2.87632 R22 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R23 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R24 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R25 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A1 2.06162 0.00000 0.00000 -0.00010 -0.00010 2.06152 A2 2.10119 0.00000 0.00000 0.00010 0.00010 2.10129 A3 2.10783 0.00000 0.00000 -0.00004 -0.00004 2.10780 A4 2.06162 0.00000 0.00000 -0.00010 -0.00010 2.06152 A5 2.10119 0.00000 0.00000 0.00010 0.00010 2.10129 A6 2.10783 0.00000 0.00000 -0.00004 -0.00004 2.10780 A7 1.61824 0.00000 0.00000 0.00028 0.00028 1.61852 A8 2.08926 0.00000 0.00000 -0.00019 -0.00019 2.08907 A9 2.10282 0.00000 0.00000 -0.00001 -0.00001 2.10281 A10 1.74146 0.00000 0.00000 0.00037 0.00037 1.74184 A11 1.70293 -0.00001 0.00000 -0.00029 -0.00029 1.70263 A12 2.02204 0.00000 0.00000 0.00005 0.00005 2.02209 A13 1.61825 0.00000 0.00000 0.00028 0.00028 1.61852 A14 2.08926 0.00000 0.00000 -0.00019 -0.00019 2.08907 A15 2.10282 0.00000 0.00000 -0.00001 -0.00001 2.10281 A16 1.74147 0.00000 0.00000 0.00037 0.00037 1.74184 A17 1.70293 -0.00001 0.00000 -0.00029 -0.00029 1.70263 A18 2.02204 0.00000 0.00000 0.00005 0.00005 2.02209 A19 1.90327 0.00000 0.00000 0.00003 0.00003 1.90330 A20 2.35356 0.00000 0.00000 0.00001 0.00001 2.35357 A21 2.02635 0.00000 0.00000 -0.00004 -0.00004 2.02631 A22 1.73832 -0.00002 0.00000 -0.00016 -0.00016 1.73816 A23 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A24 1.56353 0.00000 0.00000 0.00070 0.00070 1.56423 A25 1.86729 0.00001 0.00000 -0.00003 -0.00003 1.86726 A26 2.10159 0.00000 0.00000 -0.00004 -0.00004 2.10155 A27 2.19902 0.00000 0.00000 -0.00024 -0.00024 2.19878 A28 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A29 1.73832 -0.00002 0.00000 -0.00016 -0.00016 1.73816 A30 1.56352 0.00001 0.00000 0.00071 0.00071 1.56423 A31 1.86729 0.00001 0.00000 -0.00003 -0.00003 1.86726 A32 2.19902 0.00000 0.00000 -0.00024 -0.00025 2.19878 A33 2.10159 0.00000 0.00000 -0.00004 -0.00004 2.10155 A34 1.90327 0.00000 0.00000 0.00003 0.00003 1.90330 A35 2.35357 0.00000 0.00000 0.00001 0.00001 2.35357 A36 2.02635 0.00000 0.00000 -0.00004 -0.00004 2.02631 A37 1.88351 -0.00002 0.00000 0.00000 0.00000 1.88351 A38 1.98134 0.00000 0.00000 -0.00009 -0.00009 1.98125 A39 1.92412 0.00000 0.00000 0.00004 0.00004 1.92416 A40 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A41 1.92027 0.00000 0.00000 0.00004 0.00004 1.92031 A42 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A43 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A44 1.98134 0.00000 0.00000 -0.00009 -0.00009 1.98125 A45 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A46 1.92412 0.00000 0.00000 0.00004 0.00004 1.92416 A47 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A48 1.92027 0.00000 0.00000 0.00004 0.00004 1.92031 A49 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.97339 0.00001 0.00000 0.00028 0.00028 -2.97312 D3 2.97340 -0.00001 0.00000 -0.00028 -0.00028 2.97312 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.19656 0.00000 0.00000 -0.00014 -0.00014 1.19642 D6 -0.59897 0.00000 0.00000 -0.00071 -0.00071 -0.59968 D7 2.94936 -0.00001 0.00000 -0.00032 -0.00032 2.94904 D8 -1.77617 0.00001 0.00000 0.00012 0.00012 -1.77604 D9 2.71148 0.00001 0.00000 -0.00044 -0.00044 2.71104 D10 -0.02337 0.00000 0.00000 -0.00005 -0.00005 -0.02342 D11 -1.19656 0.00000 0.00000 0.00014 0.00014 -1.19642 D12 0.59897 0.00000 0.00000 0.00071 0.00071 0.59968 D13 -2.94936 0.00001 0.00000 0.00031 0.00031 -2.94904 D14 1.77617 -0.00001 0.00000 -0.00012 -0.00012 1.77604 D15 -2.71149 -0.00001 0.00000 0.00045 0.00045 -2.71104 D16 0.02337 0.00000 0.00000 0.00005 0.00005 0.02342 D17 1.03616 0.00000 0.00000 -0.00001 -0.00001 1.03615 D18 2.97921 0.00000 0.00000 -0.00010 -0.00010 2.97911 D19 -1.19545 0.00000 0.00000 -0.00002 -0.00002 -1.19547 D20 -1.07168 0.00000 0.00000 0.00007 0.00007 -1.07162 D21 0.87137 0.00000 0.00000 -0.00003 -0.00003 0.87134 D22 2.97990 0.00000 0.00000 0.00005 0.00005 2.97995 D23 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D24 -1.18793 0.00000 0.00000 -0.00010 -0.00010 -1.18804 D25 0.92059 0.00000 0.00000 -0.00002 -0.00002 0.92058 D26 -0.57316 0.00000 0.00000 -0.00069 -0.00069 -0.57385 D27 -2.73660 0.00000 0.00000 -0.00070 -0.00070 -2.73730 D28 1.53348 0.00000 0.00000 -0.00073 -0.00073 1.53274 D29 1.15198 0.00000 0.00000 -0.00018 -0.00018 1.15180 D30 -1.01146 0.00000 0.00000 -0.00019 -0.00019 -1.01165 D31 -3.02457 0.00000 0.00000 -0.00022 -0.00022 -3.02479 D32 2.95698 -0.00001 0.00000 -0.00030 -0.00030 2.95669 D33 0.79355 -0.00001 0.00000 -0.00031 -0.00031 0.79324 D34 -1.21957 -0.00001 0.00000 -0.00034 -0.00034 -1.21991 D35 -2.97920 0.00000 0.00000 0.00009 0.00009 -2.97911 D36 -1.03615 0.00000 0.00000 0.00000 0.00000 -1.03615 D37 1.19546 0.00000 0.00000 0.00001 0.00001 1.19547 D38 -0.87136 0.00000 0.00000 0.00002 0.00002 -0.87134 D39 1.07169 0.00000 0.00000 -0.00007 -0.00007 1.07162 D40 -2.97989 0.00000 0.00000 -0.00006 -0.00006 -2.97995 D41 1.18794 0.00000 0.00000 0.00009 0.00009 1.18804 D42 3.13099 0.00000 0.00000 -0.00001 -0.00001 3.13099 D43 -0.92058 0.00000 0.00000 0.00001 0.00001 -0.92058 D44 0.57318 0.00000 0.00000 0.00067 0.00067 0.57385 D45 -1.53346 0.00000 0.00000 0.00072 0.00072 -1.53274 D46 2.73661 0.00000 0.00000 0.00068 0.00068 2.73730 D47 -1.15197 0.00000 0.00000 0.00017 0.00017 -1.15180 D48 3.02458 0.00000 0.00000 0.00021 0.00021 3.02479 D49 1.01146 0.00000 0.00000 0.00018 0.00018 1.01165 D50 -2.95698 0.00001 0.00000 0.00029 0.00029 -2.95669 D51 1.21957 0.00001 0.00000 0.00034 0.00034 1.21991 D52 -0.79354 0.00001 0.00000 0.00030 0.00030 -0.79324 D53 1.93933 0.00000 0.00000 -0.00009 -0.00009 1.93924 D54 -0.00991 0.00000 0.00000 -0.00002 -0.00002 -0.00992 D55 -2.68222 -0.00001 0.00000 0.00064 0.00064 -2.68159 D56 -1.20525 0.00000 0.00000 -0.00002 -0.00002 -1.20527 D57 3.12870 0.00000 0.00000 0.00005 0.00005 3.12875 D58 0.45639 -0.00001 0.00000 0.00070 0.00070 0.45709 D59 0.01611 0.00000 0.00000 0.00002 0.00002 0.01613 D60 -3.12312 0.00000 0.00000 -0.00003 -0.00003 -3.12316 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 -1.85326 0.00002 0.00000 0.00020 0.00020 -1.85306 D63 1.79132 0.00000 0.00000 0.00084 0.00083 1.79216 D64 1.85325 -0.00001 0.00000 -0.00019 -0.00019 1.85306 D65 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D66 -2.63861 -0.00001 0.00000 0.00064 0.00064 -2.63797 D67 -1.79135 0.00000 0.00000 -0.00081 -0.00081 -1.79216 D68 2.63859 0.00001 0.00000 -0.00061 -0.00061 2.63797 D69 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D70 -1.93932 0.00000 0.00000 0.00007 0.00007 -1.93924 D71 1.20526 0.00000 0.00000 0.00001 0.00001 1.20527 D72 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D73 -3.12869 0.00000 0.00000 -0.00006 -0.00006 -3.12875 D74 2.68224 0.00001 0.00000 -0.00066 -0.00066 2.68159 D75 -0.45637 0.00001 0.00000 -0.00072 -0.00072 -0.45709 D76 -0.01612 0.00000 0.00000 -0.00001 -0.00001 -0.01613 D77 3.12312 0.00000 0.00000 0.00003 0.00003 3.12316 D78 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D79 2.08840 0.00000 0.00000 -0.00002 -0.00002 2.08838 D80 -2.16554 0.00000 0.00000 0.00000 0.00000 -2.16554 D81 2.16552 0.00000 0.00000 0.00002 0.00002 2.16554 D82 -2.02925 0.00000 0.00000 -0.00001 -0.00001 -2.02927 D83 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D84 -2.08843 0.00000 0.00000 0.00005 0.00005 -2.08838 D85 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D86 2.02923 0.00000 0.00000 0.00004 0.00004 2.02927 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001238 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy= 1.610468D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3969 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3943 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3943 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,9) 2.171 -DE/DX = 0.0001 ! ! R7 R(3,14) 1.4898 -DE/DX = 0.0 ! ! R8 R(3,20) 1.1023 -DE/DX = 0.0 ! ! R9 R(4,8) 2.171 -DE/DX = 0.0001 ! ! R10 R(4,15) 1.4898 -DE/DX = 0.0 ! ! R11 R(4,23) 1.1023 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4882 -DE/DX = 0.0 ! ! R13 R(7,11) 1.4096 -DE/DX = 0.0 ! ! R14 R(7,13) 1.2205 -DE/DX = 0.0 ! ! R15 R(8,9) 1.41 -DE/DX = -0.0001 ! ! R16 R(8,22) 1.0926 -DE/DX = 0.0 ! ! R17 R(9,10) 1.4882 -DE/DX = 0.0 ! ! R18 R(9,21) 1.0926 -DE/DX = 0.0 ! ! R19 R(10,11) 1.4096 -DE/DX = 0.0 ! ! R20 R(10,12) 1.2205 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5221 -DE/DX = 0.0 ! ! R22 R(14,16) 1.124 -DE/DX = 0.0 ! ! R23 R(14,17) 1.1262 -DE/DX = 0.0 ! ! R24 R(15,18) 1.1262 -DE/DX = 0.0 ! ! R25 R(15,19) 1.124 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1222 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.3892 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.77 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1222 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.3892 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.77 -DE/DX = 0.0 ! ! A7 A(2,3,9) 92.7182 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.7058 -DE/DX = 0.0 ! ! A9 A(2,3,20) 120.4828 -DE/DX = 0.0 ! ! A10 A(9,3,14) 99.7784 -DE/DX = 0.0 ! ! A11 A(9,3,20) 97.5706 -DE/DX = 0.0 ! ! A12 A(14,3,20) 115.8541 -DE/DX = 0.0 ! ! A13 A(1,4,8) 92.7186 -DE/DX = 0.0 ! ! A14 A(1,4,15) 119.7056 -DE/DX = 0.0 ! ! A15 A(1,4,23) 120.4828 -DE/DX = 0.0 ! ! A16 A(8,4,15) 99.7788 -DE/DX = 0.0 ! ! A17 A(8,4,23) 97.5705 -DE/DX = 0.0 ! ! A18 A(15,4,23) 115.8541 -DE/DX = 0.0 ! ! A19 A(8,7,11) 109.0492 -DE/DX = 0.0 ! ! A20 A(8,7,13) 134.8493 -DE/DX = 0.0 ! ! A21 A(11,7,13) 116.1013 -DE/DX = 0.0 ! ! A22 A(4,8,7) 99.5984 -DE/DX = 0.0 ! ! A23 A(4,8,9) 107.4388 -DE/DX = 0.0 ! ! A24 A(4,8,22) 89.5835 -DE/DX = 0.0 ! ! A25 A(7,8,9) 106.988 -DE/DX = 0.0 ! ! A26 A(7,8,22) 120.4122 -DE/DX = 0.0 ! ! A27 A(9,8,22) 125.9947 -DE/DX = 0.0 ! ! A28 A(3,9,8) 107.4387 -DE/DX = 0.0 ! ! A29 A(3,9,10) 99.5984 -DE/DX = 0.0 ! ! A30 A(3,9,21) 89.5828 -DE/DX = 0.0 ! ! A31 A(8,9,10) 106.988 -DE/DX = 0.0 ! ! A32 A(8,9,21) 125.9948 -DE/DX = 0.0 ! ! A33 A(10,9,21) 120.4124 -DE/DX = 0.0 ! ! A34 A(9,10,11) 109.0492 -DE/DX = 0.0 ! ! A35 A(9,10,12) 134.8493 -DE/DX = 0.0 ! ! A36 A(11,10,12) 116.1012 -DE/DX = 0.0 ! ! A37 A(7,11,10) 107.9169 -DE/DX = 0.0 ! ! A38 A(3,14,15) 113.5226 -DE/DX = 0.0 ! ! A39 A(3,14,16) 110.2439 -DE/DX = 0.0 ! ! A40 A(3,14,17) 107.3138 -DE/DX = 0.0 ! ! A41 A(15,14,16) 110.0234 -DE/DX = 0.0 ! ! A42 A(15,14,17) 109.1564 -DE/DX = 0.0 ! ! A43 A(16,14,17) 106.2853 -DE/DX = 0.0 ! ! A44 A(4,15,14) 113.5225 -DE/DX = 0.0 ! ! A45 A(4,15,18) 107.3138 -DE/DX = 0.0 ! ! A46 A(4,15,19) 110.244 -DE/DX = 0.0 ! ! A47 A(14,15,18) 109.1564 -DE/DX = 0.0 ! ! A48 A(14,15,19) 110.0234 -DE/DX = 0.0 ! ! A49 A(18,15,19) 106.2853 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -170.3629 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 170.3632 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 68.558 -DE/DX = 0.0 ! ! D6 D(2,1,4,15) -34.3187 -DE/DX = 0.0 ! ! D7 D(2,1,4,23) 168.986 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -101.7668 -DE/DX = 0.0 ! ! D9 D(5,1,4,15) 155.3565 -DE/DX = 0.0 ! ! D10 D(5,1,4,23) -1.3388 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) -68.5579 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 34.3182 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) -168.9857 -DE/DX = 0.0 ! ! D14 D(6,2,3,9) 101.7669 -DE/DX = 0.0 ! ! D15 D(6,2,3,14) -155.3571 -DE/DX = 0.0 ! ! D16 D(6,2,3,20) 1.339 -DE/DX = 0.0 ! ! D17 D(2,3,9,8) 59.3675 -DE/DX = 0.0 ! ! D18 D(2,3,9,10) 170.6962 -DE/DX = 0.0 ! ! D19 D(2,3,9,21) -68.494 -DE/DX = 0.0 ! ! D20 D(14,3,9,8) -61.403 -DE/DX = 0.0 ! ! D21 D(14,3,9,10) 49.9257 -DE/DX = 0.0 ! ! D22 D(14,3,9,21) 170.7355 -DE/DX = 0.0 ! ! D23 D(20,3,9,8) -179.3923 -DE/DX = 0.0 ! ! D24 D(20,3,9,10) -68.0636 -DE/DX = 0.0 ! ! D25 D(20,3,9,21) 52.7462 -DE/DX = 0.0 ! ! D26 D(2,3,14,15) -32.8396 -DE/DX = 0.0 ! ! D27 D(2,3,14,16) -156.7954 -DE/DX = 0.0 ! ! D28 D(2,3,14,17) 87.8617 -DE/DX = 0.0 ! ! D29 D(9,3,14,15) 66.0035 -DE/DX = 0.0 ! ! D30 D(9,3,14,16) -57.9522 -DE/DX = 0.0 ! ! D31 D(9,3,14,17) -173.2951 -DE/DX = 0.0 ! ! D32 D(20,3,14,15) 169.4227 -DE/DX = 0.0 ! ! D33 D(20,3,14,16) 45.467 -DE/DX = 0.0 ! ! D34 D(20,3,14,17) -69.8759 -DE/DX = 0.0 ! ! D35 D(1,4,8,7) -170.6956 -DE/DX = 0.0 ! ! D36 D(1,4,8,9) -59.367 -DE/DX = 0.0 ! ! D37 D(1,4,8,22) 68.4946 -DE/DX = 0.0 ! ! D38 D(15,4,8,7) -49.9252 -DE/DX = 0.0 ! ! D39 D(15,4,8,9) 61.4034 -DE/DX = 0.0 ! ! D40 D(15,4,8,22) -170.7349 -DE/DX = 0.0 ! ! D41 D(23,4,8,7) 68.0642 -DE/DX = 0.0 ! ! D42 D(23,4,8,9) 179.3928 -DE/DX = 0.0 ! ! D43 D(23,4,8,22) -52.7456 -DE/DX = 0.0 ! ! D44 D(1,4,15,14) 32.8406 -DE/DX = 0.0 ! ! D45 D(1,4,15,18) -87.8607 -DE/DX = 0.0 ! ! D46 D(1,4,15,19) 156.7964 -DE/DX = 0.0 ! ! D47 D(8,4,15,14) -66.0032 -DE/DX = 0.0 ! ! D48 D(8,4,15,18) 173.2955 -DE/DX = 0.0 ! ! D49 D(8,4,15,19) 57.9526 -DE/DX = 0.0 ! ! D50 D(23,4,15,14) -169.4225 -DE/DX = 0.0 ! ! D51 D(23,4,15,18) 69.8762 -DE/DX = 0.0 ! ! D52 D(23,4,15,19) -45.4667 -DE/DX = 0.0 ! ! D53 D(11,7,8,4) 111.1153 -DE/DX = 0.0 ! ! D54 D(11,7,8,9) -0.5677 -DE/DX = 0.0 ! ! D55 D(11,7,8,22) -153.6799 -DE/DX = 0.0 ! ! D56 D(13,7,8,4) -69.0556 -DE/DX = 0.0 ! ! D57 D(13,7,8,9) 179.2613 -DE/DX = 0.0 ! ! D58 D(13,7,8,22) 26.1491 -DE/DX = 0.0 ! ! D59 D(8,7,11,10) 0.9232 -DE/DX = 0.0 ! ! D60 D(13,7,11,10) -178.9419 -DE/DX = 0.0 ! ! D61 D(4,8,9,3) -0.0003 -DE/DX = 0.0 ! ! D62 D(4,8,9,10) -106.1838 -DE/DX = 0.0 ! ! D63 D(4,8,9,21) 102.6352 -DE/DX = 0.0 ! ! D64 D(7,8,9,3) 106.1831 -DE/DX = 0.0 ! ! D65 D(7,8,9,10) -0.0004 -DE/DX = 0.0 ! ! D66 D(7,8,9,21) -151.1814 -DE/DX = 0.0 ! ! D67 D(22,8,9,3) -102.6367 -DE/DX = 0.0 ! ! D68 D(22,8,9,10) 151.1799 -DE/DX = 0.0 ! ! D69 D(22,8,9,21) -0.0012 -DE/DX = 0.0 ! ! D70 D(3,9,10,11) -111.1147 -DE/DX = 0.0 ! ! D71 D(3,9,10,12) 69.0562 -DE/DX = 0.0 ! ! D72 D(8,9,10,11) 0.5683 -DE/DX = 0.0 ! ! D73 D(8,9,10,12) -179.2608 -DE/DX = 0.0 ! ! D74 D(21,9,10,11) 153.6813 -DE/DX = 0.0 ! ! D75 D(21,9,10,12) -26.1478 -DE/DX = 0.0 ! ! D76 D(9,10,11,7) -0.9234 -DE/DX = 0.0 ! ! D77 D(12,10,11,7) 178.9417 -DE/DX = 0.0 ! ! D78 D(3,14,15,4) -0.0006 -DE/DX = 0.0 ! ! D79 D(3,14,15,18) 119.6567 -DE/DX = 0.0 ! ! D80 D(3,14,15,19) -124.0762 -DE/DX = 0.0 ! ! D81 D(16,14,15,4) 124.075 -DE/DX = 0.0 ! ! D82 D(16,14,15,18) -116.2677 -DE/DX = 0.0 ! ! D83 D(16,14,15,19) -0.0006 -DE/DX = 0.0 ! ! D84 D(17,14,15,4) -119.658 -DE/DX = 0.0 ! ! D85 D(17,14,15,18) -0.0007 -DE/DX = 0.0 ! ! 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5,0.00000028,-0.00000245,-0.00000351,-0.00001715,-0.00000938,0.0000107 3,0.00000303,-0.00000565,-0.00001197,0.00000348,0.00000569,-0.00001243 ,-0.00001713,0.00000942,0.00001073|||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 10 18:27:14 2015.