Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9396. 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 20-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_TSop tafterfeezereoptimize_B3LYP_+pop_test1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.05362 1.24665 0. C 0.05494 2.65463 -0.0012 C 0.44585 3.30601 -1.16313 C 1.53546 2.71886 -2.02816 C 1.5342 1.1763 -2.02658 C 0.4428 0.59269 -1.16126 H -0.40838 0.70232 0.81832 H -0.40629 3.20113 0.81616 H 0.29199 4.37932 -1.26644 H 0.28765 -0.48071 -1.26226 H 2.50723 0.81038 -1.63378 H 1.47206 0.78945 -3.0605 H 2.50947 3.08401 -1.63706 H 1.4729 3.10363 -3.06284 C -2.95007 1.95 -1.12464 C -1.1689 1.24861 -2.4082 C -1.16881 2.64793 -2.40976 H -2.78317 1.95111 -0.03954 H -0.84305 0.53344 -3.13919 H -0.84081 3.36207 -3.14061 H -3.9958 1.95004 -1.45658 O -2.29596 0.78506 -1.69583 O -2.29519 3.11352 -1.69815 Add virtual bond connecting atoms C16 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3882 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.1434 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.1113 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1057 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5101 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.1057 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.1407 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0971 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.453 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3993 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0733 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.4116 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4113 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0371 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1501 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.891 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0467 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1435 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8904 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0136 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1315 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.505 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5152 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 95.222 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 98.1038 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8084 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 107.6417 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 111.0957 calculate D2E/DX2 analytically ! ! A16 A(5,4,13) 109.2042 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.4203 calculate D2E/DX2 analytically ! ! A18 A(13,4,14) 105.3419 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8076 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.2035 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 110.4242 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.6385 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 111.0993 calculate D2E/DX2 analytically ! ! A24 A(11,5,12) 105.3386 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.9877 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 120.1187 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.5757 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 115.5088 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 95.2748 calculate D2E/DX2 analytically ! ! A30 A(10,6,16) 98.0881 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3554 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.7181 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.7095 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.0693 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.0662 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4945 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 107.8788 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 87.9355 calculate D2E/DX2 analytically ! ! A39 A(6,16,22) 101.9199 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.7244 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 109.208 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 111.5481 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 107.8437 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 87.7959 calculate D2E/DX2 analytically ! ! A45 A(3,17,23) 101.9278 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7754 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 109.2248 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 111.5787 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 107.1298 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 107.1298 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0289 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.0973 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.141 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0148 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.4766 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -169.0758 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -65.116 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -155.4956 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,10) -0.0481 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 103.9117 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.4106 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.0201 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) 65.0826 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 155.5481 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.0212 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) -103.9586 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.6815 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,13) -86.8616 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 158.2871 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -169.6695 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,13) 69.7874 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -45.0639 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) -68.1048 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,13) 171.3521 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) 56.5008 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -57.2755 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) 169.2519 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,23) 57.6569 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) 63.9676 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) -69.505 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,23) 178.9 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) -179.2937 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 47.2337 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,23) -64.3613 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0508 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -119.5891 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,12) 125.032 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 119.6958 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,11) 0.0559 calculate D2E/DX2 analytically ! ! D40 D(13,4,5,12) -115.323 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -124.9233 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 115.4368 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,12) 0.058 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -33.7727 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,10) 169.6959 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 68.1233 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 86.7668 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,10) -69.7646 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) -171.3371 calculate D2E/DX2 analytically ! ! D50 D(12,5,6,1) -158.3857 calculate D2E/DX2 analytically ! ! D51 D(12,5,6,10) 45.0829 calculate D2E/DX2 analytically ! ! D52 D(12,5,6,16) -56.4896 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) 57.2364 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) -169.2801 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,22) -57.6871 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) -64.0046 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) 69.479 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,22) -178.928 calculate D2E/DX2 analytically ! ! D59 D(10,6,16,17) 179.2552 calculate D2E/DX2 analytically ! ! D60 D(10,6,16,19) -47.2613 calculate D2E/DX2 analytically ! ! D61 D(10,6,16,22) 64.3317 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -108.1907 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 124.6816 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) 8.781 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 108.2107 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -124.6695 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) -8.7668 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) 0.0241 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,20) 103.521 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,23) -109.987 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -103.682 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.1851 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) 146.3068 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,3) 110.0353 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) -146.4678 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) 0.0242 calculate D2E/DX2 analytically ! ! D77 D(6,16,22,15) 108.3759 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) -5.5661 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) -159.1153 calculate D2E/DX2 analytically ! ! D80 D(3,17,23,15) -108.3854 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) 5.5273 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) 159.2491 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053619 1.246649 0.000000 2 6 0 0.054943 2.654630 -0.001195 3 6 0 0.445854 3.306013 -1.163128 4 6 0 1.535460 2.718864 -2.028157 5 6 0 1.534200 1.176302 -2.026578 6 6 0 0.442797 0.592690 -1.161259 7 1 0 -0.408385 0.702317 0.818320 8 1 0 -0.406290 3.201127 0.816157 9 1 0 0.291994 4.379324 -1.266439 10 1 0 0.287645 -0.480707 -1.262259 11 1 0 2.507232 0.810376 -1.633782 12 1 0 1.472057 0.789448 -3.060504 13 1 0 2.509468 3.084014 -1.637060 14 1 0 1.472899 3.103635 -3.062844 15 6 0 -2.950073 1.950003 -1.124635 16 6 0 -1.168897 1.248613 -2.408201 17 6 0 -1.168810 2.647933 -2.409757 18 1 0 -2.783169 1.951109 -0.039537 19 1 0 -0.843047 0.533439 -3.139189 20 1 0 -0.840808 3.362067 -3.140610 21 1 0 -3.995799 1.950036 -1.456581 22 8 0 -2.295960 0.785059 -1.695831 23 8 0 -2.295192 3.113516 -1.698149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407982 0.000000 3 C 2.397435 1.388236 0.000000 4 C 2.911476 2.510903 1.510053 0.000000 5 C 2.510794 2.911328 2.542776 1.542563 0.000000 6 C 1.388396 2.397452 2.713325 2.542841 1.510146 7 H 1.085998 2.167442 3.381581 3.993423 3.477318 8 H 2.167398 1.086029 2.157480 3.477512 3.993314 9 H 3.387380 2.152116 1.089194 2.209875 3.518556 10 H 2.152167 3.387443 3.791320 3.518650 2.209923 11 H 2.979898 3.475678 3.270932 2.177659 1.111297 12 H 3.404069 3.853114 3.314548 2.189157 1.105677 13 H 3.476646 2.980791 2.128943 1.111298 2.177668 14 H 3.852761 3.403807 2.169032 1.105685 2.189113 15 C 3.283546 3.284621 3.656852 4.639774 4.639054 16 C 2.700737 3.044396 2.896640 3.101551 2.730860 17 C 3.043823 2.701627 2.143430 2.731982 3.101417 18 H 2.923216 2.924259 3.677609 4.816079 4.815427 19 H 3.341734 3.892665 3.640501 3.415812 2.702310 20 H 3.890813 3.340474 2.359889 2.701465 3.414572 21 H 4.360524 4.361549 4.653286 5.613610 5.612882 22 O 2.934183 3.448744 3.762516 4.304628 3.864271 23 O 3.447581 2.934853 2.799399 3.865042 4.304057 6 7 8 9 10 6 C 0.000000 7 H 2.157606 0.000000 8 H 3.381577 2.498812 0.000000 9 H 3.791095 4.284522 2.492580 0.000000 10 H 1.089245 2.492551 4.284537 4.860035 0.000000 11 H 2.128980 3.811208 4.495164 4.216587 2.594512 12 H 2.169152 4.311488 4.936890 4.183112 2.499962 13 H 3.271729 4.496136 3.812300 2.594683 4.217133 14 H 3.313907 4.936496 4.311323 2.499798 4.182636 15 C 3.654478 3.433944 3.435523 4.053728 4.050939 16 C 2.140714 3.359651 3.845824 3.638568 2.534807 17 C 2.894831 3.845016 3.360652 2.537487 3.636812 18 H 3.675652 2.816913 2.818565 4.105867 4.103496 19 H 2.359897 3.984887 4.790833 4.425646 2.414503 20 H 3.637983 4.788986 3.983806 2.414657 4.423632 21 H 4.650886 4.427360 4.428898 4.931811 4.928911 22 O 2.797063 3.144955 3.964634 4.449789 2.909495 23 O 3.760239 3.963147 3.146007 2.912417 4.447413 11 12 13 14 15 11 H 0.000000 12 H 1.762828 0.000000 13 H 2.273641 2.892654 0.000000 14 H 2.893285 2.314188 1.762873 0.000000 15 C 5.598228 4.964847 5.599567 4.964897 0.000000 16 C 3.782288 2.758799 4.182550 3.293744 2.304794 17 C 4.182348 3.294179 3.783775 2.759133 2.304678 18 H 5.641917 5.346274 5.643364 5.346290 1.097860 19 H 3.683383 2.330545 4.472268 3.460541 3.241086 20 H 4.471133 3.460366 3.682706 2.329394 3.241462 21 H 6.604516 5.815237 6.605829 5.815284 1.097147 22 O 4.803659 4.007531 5.327362 4.631287 1.453005 23 O 5.326525 4.631357 4.805139 4.007618 1.453117 16 17 18 19 20 16 C 0.000000 17 C 1.399321 0.000000 18 H 2.951261 2.951214 0.000000 19 H 1.073311 2.260371 3.921952 0.000000 20 H 2.260697 1.073182 3.921763 2.828629 0.000000 21 H 3.064139 3.063898 1.865070 3.844185 3.844965 22 O 1.411603 2.291388 2.083352 2.063383 3.293300 23 O 2.291414 1.411343 2.083340 3.292737 2.063420 21 22 23 21 H 0.000000 22 O 2.074576 0.000000 23 O 2.074634 2.328458 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599849 0.702436 1.453093 2 6 0 -0.601173 -0.705545 1.451898 3 6 0 -0.992084 -1.356928 0.289965 4 6 0 -2.081690 -0.769779 -0.575064 5 6 0 -2.080430 0.772783 -0.573485 6 6 0 -0.989027 1.356395 0.291834 7 1 0 -0.137845 1.246768 2.271413 8 1 0 -0.139940 -1.252042 2.269250 9 1 0 -0.838224 -2.430239 0.186654 10 1 0 -0.833875 2.429792 0.190834 11 1 0 -3.053462 1.138709 -0.180689 12 1 0 -2.018287 1.159637 -1.607411 13 1 0 -3.055698 -1.134929 -0.183967 14 1 0 -2.019129 -1.154550 -1.609751 15 6 0 2.403843 -0.000918 0.328458 16 6 0 0.622667 0.700472 -0.955108 17 6 0 0.622580 -0.698848 -0.956664 18 1 0 2.236939 -0.002024 1.413556 19 1 0 0.296817 1.415646 -1.686096 20 1 0 0.294578 -1.412982 -1.687517 21 1 0 3.449569 -0.000951 -0.003488 22 8 0 1.749730 1.164026 -0.242738 23 8 0 1.748962 -1.164431 -0.245056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533377 1.0813854 0.9942681 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.133550542823 1.327411435609 2.745947861704 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.133550542823 1.327411435609 2.745947861704 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.133550542823 1.327411435609 2.745947861704 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.133550542823 1.327411435609 2.745947861704 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.136052162004 -1.333287055053 2.743689638975 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.136052162004 -1.333287055053 2.743689638975 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.136052162004 -1.333287055053 2.743689638975 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.136052162004 -1.333287055053 2.743689638975 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.874766719358 -2.564222637679 0.547954484213 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.874766719358 -2.564222637679 0.547954484213 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.874766719358 -2.564222637679 0.547954484213 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.874766719358 -2.564222637679 0.547954484213 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.933823809830 -1.454672121177 -1.086713422791 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.933823809830 -1.454672121177 -1.086713422791 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.933823809830 -1.454672121177 -1.086713422791 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.933823809830 -1.454672121177 -1.086713422791 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.931443169273 1.460347602158 -1.083729545227 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.931443169273 1.460347602158 -1.083729545227 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.931443169273 1.460347602158 -1.083729545227 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.931443169273 1.460347602158 -1.083729545227 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.868990555436 2.563214743202 0.551486382355 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.868990555436 2.563214743202 0.551486382355 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.868990555436 2.563214743202 0.551486382355 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.868990555436 2.563214743202 0.551486382355 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.260489656746 2.356049965081 4.292348550767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.260489656746 2.356049965081 4.292348550767 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.264447961752 -2.366016593598 4.288261073142 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.264447961752 -2.366016593598 4.288261073142 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.584013168235 -4.592486441762 0.352724987699 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.584013168235 -4.592486441762 0.352724987699 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.575796054808 4.591641146741 0.360624042934 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.575796054808 4.591641146741 0.360624042934 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -5.770207266104 2.151847265680 -0.341452679134 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -5.770207266104 2.151847265680 -0.341452679134 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.814010022116 2.191395732263 -3.037566526897 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -3.814010022116 2.191395732263 -3.037566526897 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.774432082982 -2.144705880243 -0.347647201398 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.774432082982 -2.144705880243 -0.347647201398 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.815600549872 -2.181783918248 -3.041988486048 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.815600549872 -2.181783918248 -3.041988486048 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.542604913655 -0.001734191994 0.620695712246 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.542604913655 -0.001734191994 0.620695712246 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.542604913655 -0.001734191994 0.620695712246 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.542604913655 -0.001734191994 0.620695712246 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.176669890776 1.323700341882 -1.804892501237 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.176669890776 1.323700341882 -1.804892501237 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.176669890776 1.323700341882 -1.804892501237 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.176669890776 1.323700341882 -1.804892501237 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.176505860494 -1.320631230411 -1.807832915100 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 1.176505860494 -1.320631230411 -1.807832915100 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 1.176505860494 -1.320631230411 -1.807832915100 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.176505860494 -1.320631230411 -1.807832915100 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 4.227202063469 -0.003824273932 2.671233759588 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 4.227202063469 -0.003824273932 2.671233759588 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.560902438261 2.675183251711 -3.186259627663 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.560902438261 2.675183251711 -3.186259627663 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.556672101290 -2.670149000702 -3.188944928498 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.556672101290 -2.670149000702 -3.188944928498 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.518740663702 -0.001796272049 -0.006591318661 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.518740663702 -0.001796272049 -0.006591318661 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.306510170762 2.199690752443 -0.458708295954 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.306510170762 2.199690752443 -0.458708295954 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.306510170762 2.199690752443 -0.458708295954 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.306510170762 2.199690752443 -0.458708295954 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.305059486574 -2.200455289964 -0.463088681130 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.305059486574 -2.200455289964 -0.463088681130 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.305059486574 -2.200455289964 -0.463088681130 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.305059486574 -2.200455289964 -0.463088681130 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.5981244141 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485125643 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.16D-02 4.15D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.99D-10 3.32D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.77D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.73D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16394 -19.16385 -10.28645 -10.24268 -10.24214 Alpha occ. eigenvalues -- -10.18715 -10.18711 -10.18683 -10.18667 -10.16898 Alpha occ. eigenvalues -- -10.16847 -1.08229 -0.99337 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60825 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52806 -0.50100 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44309 -0.42537 -0.41045 -0.39916 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35579 -0.34229 Alpha occ. eigenvalues -- -0.33181 -0.32312 -0.31942 -0.27337 -0.19885 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01908 0.07807 0.10109 0.10698 Alpha virt. eigenvalues -- 0.11332 0.12969 0.13654 0.14143 0.14558 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18606 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20490 0.24263 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30903 0.31326 0.32775 0.36081 0.43471 Alpha virt. eigenvalues -- 0.46753 0.47744 0.49767 0.50619 0.52493 Alpha virt. eigenvalues -- 0.53578 0.53752 0.56729 0.56856 0.57740 Alpha virt. eigenvalues -- 0.58341 0.60442 0.64143 0.65227 0.65945 Alpha virt. eigenvalues -- 0.68820 0.70220 0.72665 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77595 0.80108 0.81621 0.83723 0.83794 Alpha virt. eigenvalues -- 0.84857 0.84874 0.86324 0.86489 0.88054 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89325 0.90781 0.93824 Alpha virt. eigenvalues -- 0.94484 0.95440 0.96254 0.98253 1.02987 Alpha virt. eigenvalues -- 1.06446 1.08628 1.12202 1.14488 1.14720 Alpha virt. eigenvalues -- 1.19658 1.22469 1.23180 1.24543 1.29730 Alpha virt. eigenvalues -- 1.34485 1.37469 1.43124 1.44013 1.46358 Alpha virt. eigenvalues -- 1.47637 1.48047 1.54386 1.58071 1.63310 Alpha virt. eigenvalues -- 1.65281 1.65751 1.71054 1.72678 1.75622 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85406 1.86714 1.89050 Alpha virt. eigenvalues -- 1.90427 1.93705 1.97115 1.98523 1.99430 Alpha virt. eigenvalues -- 2.01700 2.02780 2.02906 2.07054 2.09493 Alpha virt. eigenvalues -- 2.12021 2.15205 2.17235 2.19867 2.24164 Alpha virt. eigenvalues -- 2.24897 2.28819 2.29751 2.31935 2.32809 Alpha virt. eigenvalues -- 2.36710 2.40699 2.41052 2.44801 2.45853 Alpha virt. eigenvalues -- 2.46223 2.51508 2.54846 2.59467 2.63289 Alpha virt. eigenvalues -- 2.65850 2.68555 2.69548 2.70092 2.73514 Alpha virt. eigenvalues -- 2.75549 2.83975 2.85330 2.86960 2.93929 Alpha virt. eigenvalues -- 3.12529 3.13297 4.01595 4.11841 4.15137 Alpha virt. eigenvalues -- 4.24721 4.28720 4.39002 4.42127 4.46475 Alpha virt. eigenvalues -- 4.52188 4.64571 4.89271 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16394 -19.16385 -10.28645 -10.24268 -10.24214 1 1 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 2 2S -0.00006 0.00005 -0.00013 -0.00024 -0.00048 3 2PX -0.00002 0.00006 -0.00009 -0.00004 0.00000 4 2PY 0.00001 0.00002 0.00002 0.00005 -0.00004 5 2PZ 0.00000 -0.00003 -0.00001 0.00016 0.00016 6 3S 0.00070 -0.00061 0.00132 -0.00004 0.00142 7 3PX 0.00004 -0.00005 0.00006 0.00006 0.00032 8 3PY -0.00020 0.00020 0.00025 -0.00031 -0.00161 9 3PZ -0.00020 0.00022 -0.00036 -0.00015 0.00004 10 4XX -0.00004 0.00007 -0.00011 -0.00013 -0.00018 11 4YY -0.00002 0.00006 -0.00006 -0.00013 -0.00015 12 4ZZ -0.00002 0.00004 -0.00004 -0.00011 -0.00011 13 4XY -0.00002 0.00001 0.00002 -0.00006 -0.00008 14 4XZ 0.00000 -0.00002 0.00002 -0.00006 -0.00005 15 4YZ 0.00001 -0.00001 -0.00001 -0.00004 0.00003 16 2 C 1S 0.00002 -0.00002 -0.00006 -0.00014 0.00016 17 2S 0.00006 -0.00006 -0.00013 -0.00024 0.00048 18 2PX 0.00006 -0.00001 -0.00009 -0.00004 0.00000 19 2PY -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 20 2PZ -0.00003 0.00000 -0.00001 0.00016 -0.00016 21 3S -0.00064 0.00067 0.00131 -0.00004 -0.00142 22 3PX -0.00005 0.00004 0.00006 0.00006 -0.00033 23 3PY -0.00021 0.00019 -0.00025 0.00031 -0.00161 24 3PZ 0.00023 -0.00019 -0.00036 -0.00015 -0.00004 25 4XX 0.00007 -0.00003 -0.00011 -0.00013 0.00018 26 4YY 0.00006 -0.00002 -0.00006 -0.00013 0.00015 27 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 0.00011 28 4XY -0.00001 0.00002 -0.00002 0.00006 -0.00008 29 4XZ -0.00002 0.00000 0.00002 -0.00006 0.00005 30 4YZ 0.00001 -0.00001 0.00001 0.00004 0.00003 31 3 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 32 2S -0.00010 0.00002 0.00017 -0.00048 0.00101 33 2PX 0.00007 0.00001 0.00002 -0.00005 -0.00003 34 2PY 0.00000 -0.00001 0.00004 -0.00005 0.00009 35 2PZ 0.00002 0.00000 0.00000 -0.00004 0.00014 36 3S 0.00090 -0.00029 -0.00122 0.00200 -0.00437 37 3PX -0.00025 -0.00008 -0.00029 0.00110 -0.00154 38 3PY 0.00033 -0.00016 -0.00060 0.00030 -0.00116 39 3PZ -0.00033 -0.00009 -0.00042 -0.00013 -0.00011 40 4XX 0.00004 -0.00001 0.00004 -0.00004 0.00007 41 4YY 0.00000 -0.00001 0.00004 -0.00019 0.00026 42 4ZZ 0.00002 0.00001 0.00005 -0.00011 0.00018 43 4XY -0.00002 -0.00001 -0.00003 0.00010 -0.00017 44 4XZ 0.00001 -0.00001 -0.00003 -0.00010 0.00014 45 4YZ -0.00002 -0.00001 -0.00001 -0.00001 0.00004 46 4 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00004 47 2S 0.00014 -0.00003 -0.00005 -0.00012 0.00011 48 2PX 0.00001 -0.00001 -0.00001 -0.00014 0.00013 49 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 50 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 51 3S -0.00097 0.00026 0.00014 0.00028 0.00032 52 3PX -0.00049 0.00016 0.00022 0.00036 -0.00039 53 3PY -0.00004 0.00015 0.00017 -0.00004 0.00019 54 3PZ -0.00012 0.00001 0.00008 -0.00035 0.00053 55 4XX 0.00000 0.00000 0.00000 -0.00004 0.00002 56 4YY 0.00003 0.00000 -0.00003 -0.00006 0.00005 57 4ZZ 0.00003 0.00000 -0.00001 -0.00003 0.00003 58 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 59 4XZ -0.00003 0.00000 0.00002 -0.00002 0.00001 60 4YZ 0.00001 0.00000 0.00001 -0.00002 0.00006 61 5 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00004 62 2S -0.00003 0.00014 -0.00006 -0.00012 -0.00011 63 2PX -0.00001 0.00001 -0.00001 -0.00014 -0.00013 64 2PY -0.00002 -0.00001 0.00004 0.00003 -0.00001 65 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 66 3S 0.00030 -0.00096 0.00014 0.00027 -0.00031 67 3PX 0.00017 -0.00049 0.00023 0.00036 0.00039 68 3PY -0.00015 0.00003 -0.00017 0.00004 0.00019 69 3PZ 0.00001 -0.00012 0.00008 -0.00035 -0.00053 70 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 71 4YY 0.00000 0.00003 -0.00003 -0.00006 -0.00005 72 4ZZ 0.00000 0.00003 -0.00001 -0.00003 -0.00003 73 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 74 4XZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 75 4YZ 0.00000 -0.00001 -0.00001 0.00002 0.00006 76 6 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00019 77 2S 0.00002 -0.00010 0.00017 -0.00048 -0.00101 78 2PX 0.00001 0.00007 0.00002 -0.00004 0.00003 79 2PY 0.00001 0.00000 -0.00004 0.00005 0.00009 80 2PZ 0.00000 0.00002 0.00000 -0.00005 -0.00014 81 3S -0.00032 0.00089 -0.00123 0.00202 0.00438 82 3PX -0.00007 -0.00025 -0.00029 0.00111 0.00155 83 3PY 0.00017 -0.00032 0.00060 -0.00031 -0.00117 84 3PZ -0.00008 -0.00033 -0.00042 -0.00013 0.00011 85 4XX -0.00001 0.00004 0.00004 -0.00004 -0.00007 86 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 87 4ZZ 0.00001 0.00002 0.00005 -0.00011 -0.00018 88 4XY 0.00001 0.00002 0.00004 -0.00010 -0.00017 89 4XZ -0.00001 0.00001 -0.00003 -0.00010 -0.00014 90 4YZ 0.00001 0.00002 0.00001 0.00001 0.00004 91 7 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 92 2S 0.00002 -0.00003 -0.00023 -0.00002 0.00006 93 8 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 94 2S -0.00003 0.00001 -0.00023 -0.00002 -0.00006 95 9 H 1S 0.00002 0.00000 0.00001 -0.00010 0.00014 96 2S 0.00003 -0.00003 -0.00016 -0.00016 0.00019 97 10 H 1S 0.00000 0.00002 0.00001 -0.00010 -0.00014 98 2S -0.00003 0.00003 -0.00016 -0.00016 -0.00019 99 11 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 100 2S 0.00005 -0.00009 0.00008 0.00039 0.00043 101 12 H 1S -0.00002 0.00007 -0.00002 -0.00005 -0.00005 102 2S 0.00001 -0.00003 0.00006 -0.00037 -0.00027 103 13 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 104 2S -0.00009 0.00004 0.00008 0.00039 -0.00043 105 14 H 1S 0.00007 -0.00001 -0.00002 -0.00005 0.00005 106 2S -0.00003 0.00001 0.00006 -0.00037 0.00027 107 15 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 108 2S 0.00019 0.00020 0.04856 -0.00063 0.00000 109 2PX -0.00013 -0.00013 -0.00075 -0.00005 0.00000 110 2PY -0.00029 0.00028 0.00000 0.00000 -0.00012 111 2PZ -0.00013 -0.00013 -0.00056 -0.00008 0.00000 112 3S -0.00190 -0.00197 -0.01419 0.00283 0.00000 113 3PX 0.00040 0.00041 0.00099 -0.00136 0.00000 114 3PY 0.00078 -0.00075 0.00000 0.00000 -0.00018 115 3PZ 0.00041 0.00042 0.00022 -0.00067 0.00000 116 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 117 4YY 0.00030 0.00031 -0.00878 -0.00001 0.00000 118 4ZZ 0.00008 0.00008 -0.00871 -0.00005 0.00000 119 4XY 0.00012 -0.00012 0.00000 0.00000 0.00000 120 4XZ 0.00007 0.00008 -0.00003 0.00022 0.00000 121 4YZ 0.00013 -0.00012 0.00000 0.00000 -0.00002 122 16 C 1S -0.00001 0.00000 -0.00015 0.70194 0.70258 123 2S 0.00006 0.00025 -0.00042 0.03469 0.03583 124 2PX -0.00005 0.00027 0.00001 0.00032 0.00027 125 2PY 0.00002 0.00015 0.00014 0.00022 -0.00013 126 2PZ -0.00003 0.00017 0.00000 0.00053 0.00063 127 3S 0.00018 -0.00209 0.00097 -0.00808 -0.02103 128 3PX 0.00048 -0.00111 0.00071 0.00014 -0.00040 129 3PY -0.00001 -0.00074 -0.00052 -0.00078 0.00507 130 3PZ 0.00039 -0.00072 0.00075 -0.00104 -0.00366 131 4XX -0.00004 0.00014 0.00007 -0.00633 -0.00605 132 4YY -0.00011 0.00009 -0.00004 -0.00637 -0.00572 133 4ZZ -0.00003 0.00005 -0.00006 -0.00633 -0.00600 134 4XY 0.00002 0.00009 -0.00004 0.00007 -0.00005 135 4XZ -0.00002 0.00008 0.00015 0.00017 0.00015 136 4YZ 0.00003 0.00007 0.00001 -0.00011 -0.00003 137 17 C 1S 0.00000 -0.00001 -0.00015 0.70223 -0.70230 138 2S 0.00024 0.00007 -0.00042 0.03470 -0.03581 139 2PX 0.00028 -0.00004 0.00001 0.00032 -0.00027 140 2PY -0.00015 -0.00003 -0.00014 -0.00022 -0.00013 141 2PZ 0.00017 -0.00003 0.00000 0.00053 -0.00063 142 3S -0.00210 0.00010 0.00097 -0.00804 0.02100 143 3PX -0.00113 0.00043 0.00072 0.00015 0.00040 144 3PY 0.00074 0.00004 0.00052 0.00079 0.00507 145 3PZ -0.00074 0.00037 0.00075 -0.00103 0.00367 146 4XX 0.00014 -0.00004 0.00007 -0.00634 0.00605 147 4YY 0.00010 -0.00010 -0.00004 -0.00637 0.00572 148 4ZZ 0.00005 -0.00003 -0.00006 -0.00633 0.00600 149 4XY -0.00009 -0.00002 0.00004 -0.00007 -0.00005 150 4XZ 0.00008 -0.00001 0.00015 0.00017 -0.00015 151 4YZ -0.00007 -0.00003 -0.00001 0.00011 -0.00003 152 18 H 1S 0.00010 0.00011 -0.00007 -0.00013 0.00000 153 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 154 19 H 1S 0.00006 0.00011 0.00006 -0.00022 -0.00011 155 2S 0.00012 0.00009 0.00034 0.00161 0.00052 156 20 H 1S 0.00011 0.00006 0.00006 -0.00022 0.00011 157 2S 0.00009 0.00012 0.00034 0.00161 -0.00052 158 21 H 1S 0.00012 0.00012 -0.00019 -0.00008 0.00000 159 2S 0.00006 0.00006 0.00242 0.00011 0.00000 160 22 O 1S -0.01876 0.99254 -0.00008 -0.00004 -0.00015 161 2S -0.00043 0.02572 -0.00008 0.00002 -0.00046 162 2PX 0.00001 -0.00024 -0.00008 0.00008 0.00005 163 2PY 0.00003 -0.00086 0.00000 -0.00003 0.00004 164 2PZ 0.00002 -0.00009 -0.00006 0.00007 0.00001 165 3S -0.00040 0.01301 0.00171 0.00047 0.00429 166 3PX 0.00011 -0.00038 0.00059 -0.00046 -0.00080 167 3PY -0.00010 -0.00038 0.00011 0.00059 -0.00050 168 3PZ 0.00002 -0.00015 0.00043 -0.00024 -0.00002 169 4XX 0.00017 -0.00819 -0.00019 -0.00020 -0.00042 170 4YY 0.00012 -0.00826 -0.00052 -0.00005 -0.00042 171 4ZZ 0.00018 -0.00818 -0.00007 -0.00009 -0.00036 172 4XY -0.00001 0.00001 0.00017 -0.00008 -0.00015 173 4XZ -0.00002 -0.00004 -0.00017 -0.00028 -0.00034 174 4YZ 0.00000 0.00001 0.00018 -0.00005 -0.00012 175 23 O 1S 0.99254 0.01877 -0.00008 -0.00004 0.00015 176 2S 0.02572 0.00055 -0.00008 0.00002 0.00046 177 2PX -0.00024 0.00000 -0.00008 0.00008 -0.00005 178 2PY 0.00086 0.00000 0.00000 0.00003 0.00004 179 2PZ -0.00009 0.00001 -0.00006 0.00007 -0.00001 180 3S 0.01302 0.00010 0.00171 0.00046 -0.00428 181 3PX -0.00038 0.00009 0.00059 -0.00045 0.00080 182 3PY 0.00038 0.00011 -0.00011 -0.00060 -0.00050 183 3PZ -0.00015 0.00001 0.00043 -0.00024 0.00001 184 4XX -0.00819 -0.00014 -0.00019 -0.00020 0.00042 185 4YY -0.00826 -0.00019 -0.00051 -0.00005 0.00042 186 4ZZ -0.00819 -0.00013 -0.00007 -0.00008 0.00036 187 4XY -0.00001 0.00001 -0.00017 0.00009 -0.00015 188 4XZ -0.00004 -0.00002 -0.00018 -0.00028 0.00034 189 4YZ -0.00002 0.00000 -0.00018 0.00005 -0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18715 -10.18711 -10.18683 -10.18667 -10.16898 1 1 C 1S 0.01447 -0.00155 -0.00495 -0.00325 0.65441 2 2S 0.00019 -0.00010 -0.00027 -0.00031 0.03261 3 2PX 0.00014 0.00000 0.00004 0.00002 0.00015 4 2PY -0.00012 0.00008 0.00009 -0.00001 0.00012 5 2PZ 0.00012 0.00011 0.00002 0.00014 -0.00027 6 3S 0.00917 -0.00519 -0.00055 -0.00285 -0.00711 7 3PX -0.00198 0.00143 -0.00002 0.00076 -0.00016 8 3PY 0.00030 0.00045 -0.00021 0.00032 -0.00092 9 3PZ -0.00475 0.00300 0.00004 0.00115 0.00107 10 4XX -0.00028 -0.00004 0.00003 -0.00003 -0.00619 11 4YY -0.00029 0.00007 0.00005 0.00000 -0.00628 12 4ZZ -0.00029 -0.00001 0.00005 0.00001 -0.00611 13 4XY 0.00010 -0.00002 0.00000 0.00003 0.00001 14 4XZ 0.00000 0.00001 0.00005 0.00003 0.00011 15 4YZ 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103 13 H 1S 0.52576 104 2S 0.32935 105 14 H 1S 0.53124 106 2S 0.34272 107 15 C 1S 1.99201 108 2S 0.71441 109 2PX 0.70987 110 2PY 0.51692 111 2PZ 0.73144 112 3S 0.46943 113 3PX 0.23158 114 3PY 0.10869 115 3PZ 0.24863 116 4XX 0.01213 117 4YY 0.00097 118 4ZZ 0.01387 119 4XY 0.01752 120 4XZ 0.00775 121 4YZ 0.01665 122 16 C 1S 1.99235 123 2S 0.70384 124 2PX 0.59058 125 2PY 0.75221 126 2PZ 0.65201 127 3S 0.49990 128 3PX 0.22996 129 3PY 0.17311 130 3PZ 0.28452 131 4XX -0.00429 132 4YY 0.00770 133 4ZZ -0.00637 134 4XY 0.01187 135 4XZ 0.01192 136 4YZ 0.01307 137 17 C 1S 1.99235 138 2S 0.70392 139 2PX 0.59065 140 2PY 0.75209 141 2PZ 0.65207 142 3S 0.49962 143 3PX 0.22998 144 3PY 0.17281 145 3PZ 0.28463 146 4XX -0.00430 147 4YY 0.00767 148 4ZZ -0.00639 149 4XY 0.01190 150 4XZ 0.01190 151 4YZ 0.01306 152 18 H 1S 0.53879 153 2S 0.31009 154 19 H 1S 0.53159 155 2S 0.30286 156 20 H 1S 0.53160 157 2S 0.30280 158 21 H 1S 0.53920 159 2S 0.31088 160 22 O 1S 1.99239 161 2S 0.89947 162 2PX 0.91394 163 2PY 0.95068 164 2PZ 1.03267 165 3S 1.02315 166 3PX 0.50569 167 3PY 0.56727 168 3PZ 0.60003 169 4XX 0.00218 170 4YY -0.00148 171 4ZZ -0.00787 172 4XY 0.00777 173 4XZ 0.00380 174 4YZ 0.00595 175 23 O 1S 1.99239 176 2S 0.89950 177 2PX 0.91391 178 2PY 0.95101 179 2PZ 1.03236 180 3S 1.02310 181 3PX 0.50564 182 3PY 0.56749 183 3PZ 0.59973 184 4XX 0.00218 185 4YY -0.00150 186 4ZZ -0.00785 187 4XY 0.00778 188 4XZ 0.00380 189 4YZ 0.00597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.883133 0.551341 -0.040523 -0.029321 -0.024936 0.527841 2 C 0.551341 4.882216 0.528143 -0.024953 -0.029292 -0.040447 3 C -0.040523 0.528143 5.034029 0.366023 -0.038542 -0.023543 4 C -0.029321 -0.024953 0.366023 5.085848 0.334340 -0.038482 5 C -0.024936 -0.029292 -0.038542 0.334340 5.086289 0.365796 6 C 0.527841 -0.040447 -0.023543 -0.038482 0.365796 5.034192 7 H 0.368957 -0.050653 0.005936 -0.000131 0.005175 -0.050510 8 H -0.050685 0.368943 -0.050523 0.005177 -0.000132 0.005936 9 H 0.006848 -0.036899 0.361987 -0.051183 0.005495 0.000277 10 H -0.036897 0.006848 0.000280 0.005493 -0.051140 0.361976 11 H -0.006301 0.002371 0.002063 -0.035427 0.363259 -0.033001 12 H 0.004055 0.000769 0.002026 -0.030678 0.359003 -0.039142 13 H 0.002365 -0.006292 -0.033058 0.363316 -0.035464 0.002081 14 H 0.000771 0.004047 -0.039149 0.359017 -0.030665 0.002013 15 C -0.000107 -0.000124 0.000363 -0.000034 -0.000034 0.000363 16 C -0.021799 -0.035972 -0.012607 -0.012953 -0.025260 0.159269 17 C -0.036160 -0.021575 0.158951 -0.025020 -0.013010 -0.012683 18 H -0.000772 -0.000758 0.001400 -0.000039 -0.000039 0.001409 19 H 0.000185 0.001381 0.002266 0.000138 -0.002542 -0.034855 20 H 0.001390 0.000157 -0.034774 -0.002551 0.000147 0.002271 21 H 0.000463 0.000460 -0.000134 0.000005 0.000005 -0.000134 22 O 0.003106 0.002933 -0.000161 0.000255 0.000871 -0.033034 23 O 0.002974 0.003089 -0.032894 0.000859 0.000258 -0.000172 7 8 9 10 11 12 1 C 0.368957 -0.050685 0.006848 -0.036897 -0.006301 0.004055 2 C -0.050653 0.368943 -0.036899 0.006848 0.002371 0.000769 3 C 0.005936 -0.050523 0.361987 0.000280 0.002063 0.002026 4 C -0.000131 0.005177 -0.051183 0.005493 -0.035427 -0.030678 5 C 0.005175 -0.000132 0.005495 -0.051140 0.363259 0.359003 6 C -0.050510 0.005936 0.000277 0.361976 -0.033001 -0.039142 7 H 0.612675 -0.007234 -0.000140 -0.007363 -0.000024 -0.000175 8 H -0.007234 0.612727 -0.007366 -0.000140 0.000005 0.000015 9 H -0.000140 -0.007366 0.607350 -0.000004 -0.000119 -0.000179 10 H -0.007363 -0.000140 -0.000004 0.607334 -0.000900 -0.001365 11 H -0.000024 0.000005 -0.000119 -0.000900 0.608938 -0.042671 12 H -0.000175 0.000015 -0.000179 -0.001365 -0.042671 0.627231 13 H 0.000005 -0.000024 -0.000893 -0.000119 -0.011032 0.004904 14 H 0.000015 -0.000175 -0.001369 -0.000179 0.004907 -0.012251 15 C -0.000236 -0.000235 -0.000117 -0.000119 0.000001 -0.000011 16 C 0.000655 0.000524 0.001631 -0.014536 0.002915 -0.006409 17 C 0.000523 0.000662 -0.014456 0.001645 0.000493 0.000643 18 H 0.001129 0.001128 -0.000006 -0.000006 0.000002 -0.000003 19 H -0.000176 0.000013 -0.000062 -0.000554 -0.000343 0.008613 20 H 0.000013 -0.000176 -0.000536 -0.000062 0.000025 -0.000585 21 H -0.000005 -0.000005 0.000001 0.000001 0.000000 0.000000 22 O 0.000098 -0.000046 -0.000020 0.001675 -0.000042 0.000186 23 O -0.000045 0.000089 0.001666 -0.000020 -0.000001 -0.000005 13 14 15 16 17 18 1 C 0.002365 0.000771 -0.000107 -0.021799 -0.036160 -0.000772 2 C -0.006292 0.004047 -0.000124 -0.035972 -0.021575 -0.000758 3 C -0.033058 -0.039149 0.000363 -0.012607 0.158951 0.001400 4 C 0.363316 0.359017 -0.000034 -0.012953 -0.025020 -0.000039 5 C -0.035464 -0.030665 -0.000034 -0.025260 -0.013010 -0.000039 6 C 0.002081 0.002013 0.000363 0.159269 -0.012683 0.001409 7 H 0.000005 0.000015 -0.000236 0.000655 0.000523 0.001129 8 H -0.000024 -0.000175 -0.000235 0.000524 0.000662 0.001128 9 H -0.000893 -0.001369 -0.000117 0.001631 -0.014456 -0.000006 10 H -0.000119 -0.000179 -0.000119 -0.014536 0.001645 -0.000006 11 H -0.011032 0.004907 0.000001 0.002915 0.000493 0.000002 12 H 0.004904 -0.012251 -0.000011 -0.006409 0.000643 -0.000003 13 H 0.608975 -0.042696 0.000001 0.000493 0.002904 0.000002 14 H -0.042696 0.627262 -0.000011 0.000641 -0.006431 -0.000003 15 C 0.000001 -0.000011 4.669275 -0.053361 -0.053317 0.361527 16 C 0.000493 0.000641 -0.053361 4.932237 0.471458 0.003741 17 C 0.002904 -0.006431 -0.053317 0.471458 4.931729 0.003753 18 H 0.000002 -0.000003 0.361527 0.003741 0.003753 0.626129 19 H 0.000025 -0.000586 0.005550 0.367979 -0.040658 -0.000345 20 H -0.000343 0.008623 0.005556 -0.040687 0.367988 -0.000344 21 H 0.000000 0.000000 0.355664 0.004166 0.004152 -0.059680 22 O -0.000001 -0.000005 0.250693 0.226566 -0.036304 -0.044677 23 O -0.000042 0.000186 0.250588 -0.036330 0.226685 -0.044663 19 20 21 22 23 1 C 0.000185 0.001390 0.000463 0.003106 0.002974 2 C 0.001381 0.000157 0.000460 0.002933 0.003089 3 C 0.002266 -0.034774 -0.000134 -0.000161 -0.032894 4 C 0.000138 -0.002551 0.000005 0.000255 0.000859 5 C -0.002542 0.000147 0.000005 0.000871 0.000258 6 C -0.034855 0.002271 -0.000134 -0.033034 -0.000172 7 H -0.000176 0.000013 -0.000005 0.000098 -0.000045 8 H 0.000013 -0.000176 -0.000005 -0.000046 0.000089 9 H -0.000062 -0.000536 0.000001 -0.000020 0.001666 10 H -0.000554 -0.000062 0.000001 0.001675 -0.000020 11 H -0.000343 0.000025 0.000000 -0.000042 -0.000001 12 H 0.008613 -0.000585 0.000000 0.000186 -0.000005 13 H 0.000025 -0.000343 0.000000 -0.000001 -0.000042 14 H -0.000586 0.008623 0.000000 -0.000005 0.000186 15 C 0.005550 0.005556 0.355664 0.250693 0.250588 16 C 0.367979 -0.040687 0.004166 0.226566 -0.036330 17 C -0.040658 0.367988 0.004152 -0.036304 0.226685 18 H -0.000345 -0.000344 -0.059680 -0.044677 -0.044663 19 H 0.562740 -0.001620 0.000066 -0.034824 0.002058 20 H -0.001620 0.562605 0.000065 0.002059 -0.034813 21 H 0.000066 0.000065 0.620051 -0.037538 -0.037524 22 O -0.034824 0.002059 -0.037538 8.234740 -0.040881 23 O 0.002058 -0.034813 -0.037524 -0.040881 8.234441 Mulliken charges: 1 1 C -0.105924 2 C -0.105735 3 C -0.157560 4 C -0.269700 5 C -0.269582 6 C -0.157420 7 H 0.121510 8 H 0.121520 9 H 0.128093 10 H 0.128149 11 H 0.144880 12 H 0.126028 13 H 0.144891 14 H 0.126037 15 C 0.208122 16 C 0.087639 17 C 0.088027 18 H 0.151114 19 H 0.165551 20 H 0.165594 21 H 0.149918 22 O -0.495650 23 O -0.495503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015586 2 C 0.015785 3 C -0.029467 4 C 0.001228 5 C 0.001326 6 C -0.029271 15 C 0.509154 16 C 0.253190 17 C 0.253621 22 O -0.495650 23 O -0.495503 APT charges: 1 1 C -0.497557 2 C -0.497219 3 C -0.482053 4 C -0.945950 5 C -0.945917 6 C -0.482291 7 H 0.489225 8 H 0.489287 9 H 0.466498 10 H 0.466432 11 H 0.558004 12 H 0.407979 13 H 0.558201 14 H 0.407757 15 C -0.524082 16 C -0.354073 17 C -0.353630 18 H 0.304308 19 H 0.483520 20 H 0.483129 21 H 0.634465 22 O -0.333222 23 O -0.332813 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008332 2 C -0.007932 3 C -0.015555 4 C 0.020008 5 C 0.020067 6 C -0.015859 15 C 0.414691 16 C 0.129448 17 C 0.129499 22 O -0.333222 23 O -0.332813 Electronic spatial extent (au): = 1410.9301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4383 Y= -0.0002 Z= -0.6643 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6274 YY= -66.2825 ZZ= -62.7772 XY= -0.0039 XZ= 3.8729 YZ= -0.0060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0650 YY= -1.7201 ZZ= 1.7851 XY= -0.0039 XZ= 3.8729 YZ= -0.0060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3696 YYY= 0.0054 ZZZ= -3.1522 XYY= -4.3855 XXY= -0.0162 XXZ= 2.3045 XZZ= 9.7993 YZZ= -0.0069 YYZ= -2.9604 XYZ= -0.0159 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7427 YYYY= -455.1705 ZZZZ= -374.2035 XXXY= -0.0598 XXXZ= 9.6001 YYYX= 0.0187 YYYZ= -0.0073 ZZZX= 10.5781 ZZZY= 0.0011 XXYY= -266.3874 XXZZ= -239.5967 YYZZ= -133.2959 XXYZ= -0.0055 YYXZ= 2.6197 ZZXY= 0.0057 N-N= 6.585981244141D+02 E-N=-2.482265535512D+03 KE= 4.957891912322D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163944 29.027139 2 O -19.163846 29.027141 3 O -10.286447 15.889738 4 O -10.242678 15.882572 5 O -10.242142 15.893709 6 O -10.187149 15.885224 7 O -10.187112 15.885782 8 O -10.186832 15.885239 9 O -10.186667 15.891323 10 O -10.168978 15.876929 11 O -10.168465 15.886231 12 O -1.082293 2.281171 13 O -0.993373 2.765550 14 O -0.837189 1.387792 15 O -0.757770 1.701620 16 O -0.738125 1.479140 17 O -0.733941 1.508669 18 O -0.638589 1.878922 19 O -0.608252 1.657872 20 O -0.605051 1.474793 21 O -0.588934 1.404255 22 O -0.528062 1.220307 23 O -0.500997 1.094594 24 O -0.491867 1.131712 25 O -0.473675 1.379733 26 O -0.455839 1.073581 27 O -0.443089 1.579274 28 O -0.425366 1.499252 29 O -0.410446 1.463125 30 O -0.399155 1.225078 31 O -0.392708 1.412862 32 O -0.383724 1.618936 33 O -0.360425 1.478404 34 O -0.355792 1.406899 35 O -0.342286 2.174742 36 O -0.331806 1.831634 37 O -0.323119 1.600463 38 O -0.319420 1.390381 39 O -0.273369 1.543011 40 O -0.198846 1.477115 41 O -0.186870 1.722682 42 V 0.005922 1.530682 43 V 0.019075 1.559274 44 V 0.078066 0.905375 45 V 0.101087 1.301888 46 V 0.106983 1.765894 47 V 0.113322 0.960105 48 V 0.129689 1.413271 49 V 0.136538 1.020801 50 V 0.141429 1.650012 51 V 0.145583 1.326883 52 V 0.165779 1.506463 53 V 0.171163 1.266033 54 V 0.177474 2.081134 55 V 0.186062 1.325482 56 V 0.193997 1.257298 57 V 0.201059 1.189909 58 V 0.204899 1.858585 59 V 0.242625 1.294877 60 V 0.243552 1.344054 61 V 0.246203 1.479738 62 V 0.309026 1.659815 63 V 0.313260 1.479023 64 V 0.327754 1.970073 65 V 0.360813 2.360299 66 V 0.434710 1.985427 67 V 0.467526 1.773529 68 V 0.477441 1.914343 69 V 0.497668 1.772704 70 V 0.506186 2.037710 71 V 0.524932 2.185234 72 V 0.535784 2.539078 73 V 0.537519 1.838467 74 V 0.567288 1.920538 75 V 0.568561 2.043424 76 V 0.577402 1.970668 77 V 0.583411 2.333946 78 V 0.604423 2.045756 79 V 0.641433 2.022227 80 V 0.652270 2.614661 81 V 0.659451 2.489505 82 V 0.688201 2.482666 83 V 0.702202 2.264612 84 V 0.726648 2.406862 85 V 0.744898 2.523251 86 V 0.774366 2.633063 87 V 0.775953 2.352208 88 V 0.801081 2.692957 89 V 0.816213 2.476247 90 V 0.837228 2.554699 91 V 0.837938 2.585415 92 V 0.848566 2.557146 93 V 0.848740 2.768207 94 V 0.863236 2.746263 95 V 0.864895 2.527255 96 V 0.880536 2.371466 97 V 0.884228 2.798464 98 V 0.892378 2.699153 99 V 0.893249 2.452285 100 V 0.907805 2.747607 101 V 0.938243 2.572470 102 V 0.944841 2.524050 103 V 0.954396 2.755084 104 V 0.962542 2.530215 105 V 0.982531 2.441261 106 V 1.029873 2.690054 107 V 1.064460 2.451018 108 V 1.086278 2.994484 109 V 1.122022 2.877641 110 V 1.144879 2.503313 111 V 1.147197 2.553626 112 V 1.196582 2.586030 113 V 1.224686 2.451963 114 V 1.231795 2.875373 115 V 1.245433 2.479093 116 V 1.297297 2.511227 117 V 1.344845 2.607368 118 V 1.374685 3.124165 119 V 1.431244 2.578054 120 V 1.440131 2.656497 121 V 1.463576 2.576213 122 V 1.476371 2.705794 123 V 1.480470 2.654439 124 V 1.543862 2.793678 125 V 1.580714 2.915705 126 V 1.633096 2.802737 127 V 1.652810 2.866608 128 V 1.657507 2.802602 129 V 1.710539 2.860747 130 V 1.726784 2.975258 131 V 1.756222 2.870978 132 V 1.763779 3.101083 133 V 1.787092 3.000157 134 V 1.854064 3.079317 135 V 1.867143 3.243972 136 V 1.890496 3.359004 137 V 1.904274 3.244836 138 V 1.937046 3.850940 139 V 1.971150 3.351408 140 V 1.985225 3.390136 141 V 1.994303 3.627010 142 V 2.017001 3.348708 143 V 2.027805 3.709129 144 V 2.029055 3.574631 145 V 2.070542 3.515319 146 V 2.094927 3.415800 147 V 2.120211 3.509882 148 V 2.152051 3.659920 149 V 2.172353 3.668761 150 V 2.198674 3.524789 151 V 2.241643 3.550355 152 V 2.248969 3.642863 153 V 2.288190 3.667278 154 V 2.297511 3.636267 155 V 2.319346 3.622454 156 V 2.328092 3.671368 157 V 2.367102 3.732883 158 V 2.406990 3.698393 159 V 2.410516 3.830576 160 V 2.448008 3.862532 161 V 2.458528 3.838865 162 V 2.462231 3.861216 163 V 2.515079 3.921120 164 V 2.548458 4.010875 165 V 2.594668 4.320941 166 V 2.632889 4.380265 167 V 2.658500 4.255627 168 V 2.685549 4.264961 169 V 2.695479 4.394637 170 V 2.700916 4.328669 171 V 2.735144 4.248666 172 V 2.755494 4.280762 173 V 2.839750 4.447062 174 V 2.853300 4.627314 175 V 2.869599 4.634607 176 V 2.939294 4.756091 177 V 3.125293 4.954141 178 V 3.132970 4.821455 179 V 4.015946 10.859471 180 V 4.118410 10.602721 181 V 4.151371 10.153230 182 V 4.247211 10.260170 183 V 4.287201 10.375229 184 V 4.390024 10.569000 185 V 4.421268 10.507356 186 V 4.464754 10.424829 187 V 4.521881 10.546683 188 V 4.645705 10.712593 189 V 4.892712 11.636712 Total kinetic energy from orbitals= 4.957891912322D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.806 0.045 173.590 -16.436 0.038 165.691 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 0.004992191 0.015278352 0.013707142 2 6 0.004921784 -0.015307021 0.013730958 3 6 -0.011024714 -0.001645975 -0.018298675 4 6 0.014045164 0.008899399 -0.000120390 5 6 0.014068911 -0.008950575 -0.000071067 6 6 -0.011009629 0.001617038 -0.018310821 7 1 -0.001489583 -0.000386264 -0.000136676 8 1 -0.001475644 0.000388577 -0.000145808 9 1 0.001651888 0.000176174 0.003614379 10 1 0.001662062 -0.000140602 0.003615978 11 1 -0.005676638 0.002516146 -0.003757475 12 1 -0.000783644 -0.000207987 0.004945625 13 1 -0.005673405 -0.002512329 -0.003757832 14 1 -0.000765373 0.000230161 0.004949803 15 6 0.022880990 -0.000036839 -0.021296923 16 6 -0.004291946 -0.014660946 0.020502814 17 6 -0.004311625 0.014689018 0.020463784 18 1 -0.008502417 0.000003419 -0.002823046 19 1 -0.000317863 0.003925850 -0.011723437 20 1 -0.000365158 -0.003911643 -0.011792844 21 1 -0.000560627 0.000011536 0.007627042 22 8 -0.003998824 0.018083881 -0.000490427 23 8 -0.003975899 -0.018059370 -0.000432104 ------------------------------------------------------------------- Cartesian Forces: Max 0.022880990 RMS 0.009304482 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015476455 RMS 0.003592478 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 --- -0.04160 0.00022 0.00190 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02904 0.03345 0.03486 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05189 Eigenvalues --- 0.05195 0.05538 0.07203 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09266 0.09515 Eigenvalues --- 0.09583 0.10108 0.10657 0.10978 0.11817 Eigenvalues --- 0.11896 0.12701 0.14578 0.18652 0.19125 Eigenvalues --- 0.23560 0.25504 0.25894 0.26149 0.28652 Eigenvalues --- 0.29813 0.29992 0.30413 0.31516 0.31911 Eigenvalues --- 0.32177 0.32741 0.33971 0.35267 0.35279 Eigenvalues --- 0.35974 0.36064 0.37417 0.38791 0.39130 Eigenvalues --- 0.41551 0.41730 0.43892 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D79 1 0.55246 0.55145 -0.18624 0.18623 -0.14240 D82 R21 D5 D11 D8 1 0.14216 -0.13192 -0.12187 0.12175 -0.12046 RFO step: Lambda0=4.230465588D-03 Lambda=-1.19680106D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930349 RMS(Int)= 0.00049819 Iteration 2 RMS(Cart)= 0.00049003 RMS(Int)= 0.00016126 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66070 -0.01158 0.00000 0.00275 0.00246 2.66316 R2 2.62369 0.01193 0.00000 -0.00452 -0.00466 2.61903 R3 2.05224 0.00072 0.00000 0.00194 0.00194 2.05418 R4 2.62339 0.01196 0.00000 -0.00440 -0.00454 2.61884 R5 2.05230 0.00071 0.00000 0.00191 0.00191 2.05421 R6 2.85359 0.00362 0.00000 0.00568 0.00563 2.85922 R7 2.05828 -0.00040 0.00000 -0.00071 -0.00071 2.05757 R8 4.05050 0.00081 0.00000 0.18315 0.18328 4.23377 R9 2.91502 0.00340 0.00000 0.01879 0.01867 2.93369 R10 2.10005 -0.00712 0.00000 -0.01746 -0.01746 2.08259 R11 2.08944 -0.00451 0.00000 -0.01015 -0.01015 2.07929 R12 2.85376 0.00361 0.00000 0.00560 0.00555 2.85932 R13 2.10005 -0.00713 0.00000 -0.01747 -0.01747 2.08258 R14 2.08943 -0.00451 0.00000 -0.01015 -0.01015 2.07928 R15 2.05837 -0.00043 0.00000 -0.00077 -0.00077 2.05760 R16 4.04536 0.00081 0.00000 0.18400 0.18413 4.22949 R17 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07271 R18 2.07331 -0.00177 0.00000 0.00231 0.00231 2.07562 R19 2.74578 -0.01547 0.00000 -0.04366 -0.04346 2.70232 R20 2.74599 -0.01548 0.00000 -0.04371 -0.04351 2.70249 R21 2.64433 0.00250 0.00000 -0.02286 -0.02270 2.62163 R22 2.02826 0.00527 0.00000 0.00880 0.00880 2.03706 R23 2.66754 -0.00892 0.00000 -0.03086 -0.03094 2.63661 R24 2.02802 0.00532 0.00000 0.00892 0.00892 2.03693 R25 2.66705 -0.00894 0.00000 -0.03073 -0.03081 2.63624 A1 2.06014 -0.00030 0.00000 0.00496 0.00480 2.06494 A2 2.09701 0.00015 0.00000 -0.00218 -0.00230 2.09472 A3 2.10995 -0.00011 0.00000 -0.00750 -0.00758 2.10237 A4 2.06030 -0.00029 0.00000 0.00498 0.00483 2.06513 A5 2.09690 0.00015 0.00000 -0.00213 -0.00225 2.09466 A6 2.10993 -0.00012 0.00000 -0.00756 -0.00764 2.10230 A7 2.09463 0.00005 0.00000 0.00584 0.00599 2.10062 A8 2.09669 -0.00076 0.00000 -0.00757 -0.00771 2.08897 A9 1.70178 0.00253 0.00000 0.00327 0.00329 1.70507 A10 2.01612 -0.00078 0.00000 0.00426 0.00425 2.02037 A11 1.66194 0.00102 0.00000 -0.01263 -0.01280 1.64914 A12 1.71223 0.00001 0.00000 0.00316 0.00334 1.71558 A13 1.96888 -0.00150 0.00000 -0.00030 -0.00051 1.96837 A14 1.87870 0.00170 0.00000 0.00324 0.00330 1.88200 A15 1.93899 -0.00149 0.00000 -0.00838 -0.00830 1.93068 A16 1.90597 0.00022 0.00000 -0.00330 -0.00316 1.90281 A17 1.92720 0.00172 0.00000 0.00918 0.00917 1.93637 A18 1.83856 -0.00054 0.00000 -0.00060 -0.00063 1.83793 A19 1.96886 -0.00150 0.00000 -0.00030 -0.00050 1.96836 A20 1.90596 0.00023 0.00000 -0.00326 -0.00312 1.90284 A21 1.92727 0.00170 0.00000 0.00910 0.00909 1.93636 A22 1.87865 0.00169 0.00000 0.00320 0.00326 1.88190 A23 1.93905 -0.00148 0.00000 -0.00838 -0.00831 1.93074 A24 1.83851 -0.00054 0.00000 -0.00052 -0.00055 1.83796 A25 2.09418 0.00007 0.00000 0.00596 0.00610 2.10028 A26 2.09647 -0.00077 0.00000 -0.00751 -0.00766 2.08881 A27 1.70302 0.00251 0.00000 0.00304 0.00305 1.70607 A28 2.01601 -0.00079 0.00000 0.00428 0.00426 2.02027 A29 1.66286 0.00101 0.00000 -0.01279 -0.01296 1.64990 A30 1.71196 0.00003 0.00000 0.00312 0.00330 1.71526 A31 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95707 A32 1.89749 0.00171 0.00000 0.01535 0.01504 1.91253 A33 1.89734 0.00171 0.00000 0.01535 0.01504 1.91238 A34 1.88616 0.00076 0.00000 0.01878 0.01839 1.90455 A35 1.88611 0.00075 0.00000 0.01877 0.01838 1.90449 A36 1.85868 0.00364 0.00000 0.01218 0.01209 1.87077 A37 1.88284 -0.00058 0.00000 -0.00880 -0.00858 1.87426 A38 1.53476 0.00223 0.00000 0.00080 -0.00004 1.53472 A39 1.77884 0.00558 0.00000 0.01676 0.01667 1.79551 A40 2.29903 -0.00320 0.00000 -0.03800 -0.03809 2.26094 A41 1.90604 -0.00308 0.00000 -0.00136 -0.00144 1.90460 A42 1.94688 0.00303 0.00000 0.03850 0.03864 1.98552 A43 1.88223 -0.00064 0.00000 -0.00890 -0.00868 1.87355 A44 1.53233 0.00227 0.00000 0.00148 0.00065 1.53298 A45 1.77898 0.00558 0.00000 0.01671 0.01662 1.79560 A46 2.29991 -0.00319 0.00000 -0.03821 -0.03830 2.26162 A47 1.90633 -0.00305 0.00000 -0.00136 -0.00144 1.90489 A48 1.94742 0.00302 0.00000 0.03838 0.03850 1.98592 A49 1.86977 0.00120 0.00000 -0.00279 -0.00280 1.86697 A50 1.86977 0.00119 0.00000 -0.00283 -0.00284 1.86693 D1 -0.00050 0.00000 0.00000 0.00009 0.00009 -0.00042 D2 2.95130 -0.00154 0.00000 -0.02822 -0.02835 2.92296 D3 -2.95207 0.00155 0.00000 0.02847 0.02860 -2.92347 D4 -0.00026 0.00001 0.00000 0.00016 0.00016 -0.00009 D5 0.61918 0.00354 0.00000 -0.01831 -0.01827 0.60091 D6 -2.95093 -0.00061 0.00000 -0.01003 -0.00999 -2.96092 D7 -1.13649 0.00080 0.00000 -0.00652 -0.00632 -1.14281 D8 -2.71391 0.00201 0.00000 -0.04629 -0.04631 -2.76022 D9 -0.00084 -0.00214 0.00000 -0.03802 -0.03802 -0.03886 D10 1.81360 -0.00073 0.00000 -0.03451 -0.03435 1.77925 D11 -0.61803 -0.00354 0.00000 0.01819 0.01816 -0.59987 D12 2.94996 0.00062 0.00000 0.01040 0.01035 2.96031 D13 1.13591 -0.00077 0.00000 0.00670 0.00649 1.14240 D14 2.71483 -0.00202 0.00000 0.04609 0.04610 2.76093 D15 -0.00037 0.00214 0.00000 0.03830 0.03829 0.03792 D16 -1.81442 0.00075 0.00000 0.03459 0.03443 -1.77999 D17 0.58785 0.00300 0.00000 -0.01893 -0.01885 0.56900 D18 -1.51602 0.00250 0.00000 -0.01681 -0.01682 -1.53284 D19 2.76263 0.00297 0.00000 -0.01352 -0.01355 2.74908 D20 -2.96129 -0.00098 0.00000 -0.01430 -0.01418 -2.97547 D21 1.21802 -0.00147 0.00000 -0.01218 -0.01215 1.20587 D22 -0.78651 -0.00100 0.00000 -0.00889 -0.00888 -0.79540 D23 -1.18865 -0.00060 0.00000 -0.01633 -0.01612 -1.20478 D24 2.99066 -0.00110 0.00000 -0.01421 -0.01410 2.97656 D25 0.98612 -0.00063 0.00000 -0.01091 -0.01083 0.97529 D26 -0.99965 0.00064 0.00000 0.00384 0.00373 -0.99591 D27 2.95400 0.00332 0.00000 0.04677 0.04671 3.00072 D28 1.00630 -0.00049 0.00000 0.00649 0.00625 1.01255 D29 1.11645 0.00138 0.00000 0.00780 0.00780 1.12425 D30 -1.21309 0.00406 0.00000 0.05072 0.05079 -1.16231 D31 3.12239 0.00025 0.00000 0.01044 0.01032 3.13272 D32 -3.12927 0.00079 0.00000 0.01012 0.01010 -3.11916 D33 0.82438 0.00347 0.00000 0.05304 0.05308 0.87747 D34 -1.12332 -0.00034 0.00000 0.01276 0.01262 -1.11070 D35 0.00089 0.00000 0.00000 -0.00006 -0.00006 0.00083 D36 -2.08722 -0.00132 0.00000 -0.00167 -0.00171 -2.08894 D37 2.18222 -0.00177 0.00000 -0.00428 -0.00436 2.17786 D38 2.08909 0.00133 0.00000 0.00158 0.00162 2.09071 D39 0.00098 0.00000 0.00000 -0.00003 -0.00003 0.00094 D40 -2.01277 -0.00044 0.00000 -0.00264 -0.00268 -2.01544 D41 -2.18032 0.00176 0.00000 0.00411 0.00418 -2.17614 D42 2.01475 0.00044 0.00000 0.00249 0.00253 2.01728 D43 0.00101 -0.00001 0.00000 -0.00012 -0.00012 0.00089 D44 -0.58945 -0.00301 0.00000 0.01901 0.01893 -0.57052 D45 2.96175 0.00097 0.00000 0.01392 0.01380 2.97555 D46 1.18898 0.00058 0.00000 0.01607 0.01587 1.20484 D47 1.51437 -0.00250 0.00000 0.01691 0.01692 1.53129 D48 -1.21762 0.00147 0.00000 0.01183 0.01180 -1.20583 D49 -2.99040 0.00108 0.00000 0.01397 0.01386 -2.97654 D50 -2.76435 -0.00296 0.00000 0.01369 0.01373 -2.75062 D51 0.78685 0.00101 0.00000 0.00861 0.00861 0.79545 D52 -0.98593 0.00062 0.00000 0.01076 0.01067 -0.97526 D53 0.99896 -0.00062 0.00000 -0.00372 -0.00361 0.99535 D54 -2.95449 -0.00331 0.00000 -0.04674 -0.04669 -3.00119 D55 -1.00683 0.00051 0.00000 -0.00644 -0.00620 -1.01303 D56 -1.11709 -0.00138 0.00000 -0.00770 -0.00771 -1.12480 D57 1.21264 -0.00407 0.00000 -0.05072 -0.05079 1.16185 D58 -3.12288 -0.00024 0.00000 -0.01042 -0.01030 -3.13318 D59 3.12859 -0.00078 0.00000 -0.01000 -0.00999 3.11861 D60 -0.82486 -0.00347 0.00000 -0.05302 -0.05306 -0.87793 D61 1.12280 0.00035 0.00000 -0.01272 -0.01257 1.11023 D62 -1.88828 -0.00396 0.00000 -0.05228 -0.05250 -1.94078 D63 2.17611 0.00393 0.00000 0.01699 0.01727 2.19337 D64 0.15326 0.00085 0.00000 -0.02010 -0.02011 0.13315 D65 1.88863 0.00397 0.00000 0.05231 0.05253 1.94116 D66 -2.17589 -0.00393 0.00000 -0.01696 -0.01724 -2.19313 D67 -0.15301 -0.00083 0.00000 0.02013 0.02014 -0.13287 D68 0.00042 0.00000 0.00000 -0.00006 -0.00006 0.00036 D69 1.80678 0.00090 0.00000 -0.02763 -0.02729 1.77949 D70 -1.91964 -0.00472 0.00000 -0.01443 -0.01438 -1.93402 D71 -1.80959 -0.00089 0.00000 0.02842 0.02809 -1.78151 D72 -0.00323 0.00001 0.00000 0.00086 0.00086 -0.00238 D73 2.55354 -0.00561 0.00000 0.01405 0.01377 2.56730 D74 1.92048 0.00473 0.00000 0.01442 0.01437 1.93485 D75 -2.55635 0.00564 0.00000 -0.01314 -0.01286 -2.56921 D76 0.00042 0.00002 0.00000 0.00005 0.00005 0.00047 D77 1.89152 0.00061 0.00000 0.01098 0.01106 1.90258 D78 -0.09715 -0.00020 0.00000 0.01346 0.01336 -0.08378 D79 -2.77709 0.00601 0.00000 0.02744 0.02752 -2.74957 D80 -1.89168 -0.00058 0.00000 -0.01091 -0.01100 -1.90268 D81 0.09647 0.00017 0.00000 -0.01353 -0.01343 0.08304 D82 2.77942 -0.00602 0.00000 -0.02804 -0.02814 2.75128 Item Value Threshold Converged? Maximum Force 0.015476 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.191042 0.001800 NO RMS Displacement 0.039259 0.001200 NO Predicted change in Energy=-3.997337D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110030 1.245889 0.033182 2 6 0 0.111241 2.655170 0.031929 3 6 0 0.487390 3.311317 -1.129326 4 6 0 1.552788 2.723759 -2.028757 5 6 0 1.551660 1.171318 -2.027097 6 6 0 0.484629 0.587222 -1.127263 7 1 0 -0.367132 0.703207 0.845238 8 1 0 -0.365085 3.200065 0.843012 9 1 0 0.336318 4.386237 -1.214481 10 1 0 0.332190 -0.487691 -1.210256 11 1 0 2.529597 0.811752 -1.668112 12 1 0 1.454709 0.776964 -3.049720 13 1 0 2.531597 3.082648 -1.671457 14 1 0 1.455493 3.116078 -3.052138 15 6 0 -2.987836 1.950085 -1.174253 16 6 0 -1.218789 1.254721 -2.416498 17 6 0 -1.218690 2.642028 -2.418048 18 1 0 -2.884264 1.951186 -0.082325 19 1 0 -0.867388 0.567573 -3.169064 20 1 0 -0.865624 3.327970 -3.170840 21 1 0 -4.039804 1.950154 -1.490132 22 8 0 -2.336023 0.798456 -1.716297 23 8 0 -2.335261 3.100344 -1.718515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409282 0.000000 3 C 2.399962 1.385832 0.000000 4 C 2.918432 2.515788 1.513034 0.000000 5 C 2.515672 2.918255 2.553088 1.552443 0.000000 6 C 1.385929 2.399907 2.724097 2.553125 1.513085 7 H 1.087024 2.168057 3.381028 4.003569 3.485856 8 H 2.168032 1.087039 2.151560 3.485995 4.003405 9 H 3.386688 2.144945 1.088819 2.215102 3.531728 10 H 2.144946 3.386653 3.803038 3.531744 2.215095 11 H 2.989512 3.483787 3.272419 2.177152 1.102052 12 H 3.395929 3.850860 3.323637 2.200454 1.100305 13 H 3.484747 2.990381 2.127199 1.102058 2.177140 14 H 3.850594 3.395721 2.161607 1.100312 2.200465 15 C 3.398612 3.399456 3.732582 4.684657 4.684105 16 C 2.786892 3.118499 2.966049 3.160705 2.798924 17 C 3.118209 2.787701 2.240415 2.799878 3.160803 18 H 3.078405 3.079237 3.783414 4.906414 4.905890 19 H 3.416114 3.944887 3.677510 3.436086 2.742333 20 H 3.943693 3.415355 2.449224 2.741922 3.435485 21 H 4.476337 4.477153 4.741143 5.671478 5.670925 22 O 3.040403 3.534514 3.825006 4.350549 3.917870 23 O 3.533679 3.040988 2.891196 3.918544 4.350232 6 7 8 9 10 6 C 0.000000 7 H 2.151676 0.000000 8 H 3.380968 2.496859 0.000000 9 H 3.802909 4.278082 2.476338 0.000000 10 H 1.088836 2.476357 4.278043 4.873931 0.000000 11 H 2.127164 3.836632 4.515414 4.218198 2.593604 12 H 2.161688 4.300609 4.933197 4.200685 2.498604 13 H 3.273129 4.516427 3.837591 2.593727 4.218698 14 H 3.323076 4.932894 4.300436 2.498567 4.200177 15 C 3.730632 3.535695 3.537037 4.121462 4.119056 16 C 2.238150 3.415905 3.890705 3.697241 2.626130 17 C 2.964734 3.890143 3.416806 2.628476 3.695827 18 H 3.781763 2.958678 2.960103 4.193256 4.191173 19 H 2.448936 4.047625 4.824839 4.455501 2.527746 20 H 3.675743 4.823562 4.046963 2.528227 4.453977 21 H 4.739172 4.527400 4.528731 5.016067 5.013557 22 O 2.889231 3.232193 4.025219 4.501711 3.004932 23 O 3.823236 4.024006 3.233104 3.007475 4.499735 11 12 13 14 15 11 H 0.000000 12 H 1.750838 0.000000 13 H 2.270899 2.894042 0.000000 14 H 2.894675 2.339116 1.750827 0.000000 15 C 5.655242 4.962842 5.656328 4.962778 0.000000 16 C 3.847948 2.788694 4.238136 3.319710 2.270734 17 C 4.238157 3.320322 3.849181 2.788916 2.270614 18 H 5.755251 5.386178 5.756483 5.386117 1.096829 19 H 3.721826 2.334571 4.485703 3.450265 3.222873 20 H 4.485205 3.450543 3.721484 2.333790 3.223152 21 H 6.669683 5.830812 6.670737 5.830741 1.098370 22 O 4.865877 4.018473 5.377106 4.640198 1.430008 23 O 5.376526 4.640482 4.867117 4.018534 1.430095 16 17 18 19 20 16 C 0.000000 17 C 1.387308 0.000000 18 H 2.950802 2.950763 0.000000 19 H 1.077966 2.234010 3.938290 0.000000 20 H 2.234304 1.077899 3.938193 2.760398 0.000000 21 H 3.049575 3.049328 1.821317 3.846370 3.846892 22 O 1.395232 2.267079 2.073456 2.078635 3.267447 23 O 2.267159 1.395037 2.073424 3.267058 2.078676 21 22 23 21 H 0.000000 22 O 2.068920 0.000000 23 O 2.068952 2.301889 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699861 0.703497 1.466028 2 6 0 -0.700886 -0.705784 1.465096 3 6 0 -1.043475 -1.362262 0.293686 4 6 0 -2.082678 -0.775049 -0.636104 5 6 0 -2.081764 0.777393 -0.634803 6 6 0 -1.041065 1.361834 0.295143 7 1 0 -0.246265 1.246435 2.291311 8 1 0 -0.247980 -1.250423 2.289655 9 1 0 -0.889906 -2.437186 0.213173 10 1 0 -0.886421 2.436744 0.216290 11 1 0 -3.069641 1.136936 -0.304128 12 1 0 -1.955540 1.171505 -1.654320 13 1 0 -3.071302 -1.133960 -0.306958 14 1 0 -1.956005 -1.167610 -1.656172 15 6 0 2.431463 -0.000645 0.348194 16 6 0 0.698730 0.694209 -0.944495 17 6 0 0.698824 -0.693099 -0.945699 18 1 0 2.296590 -0.001487 1.436699 19 1 0 0.369004 1.381130 -1.707011 20 1 0 0.367586 -1.379267 -1.708143 21 1 0 3.492066 -0.000673 0.062642 22 8 0 1.795356 1.150775 -0.212627 23 8 0 1.794903 -1.151114 -0.214288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376158 1.0404220 0.9659676 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9129691666 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_TSoptafterfeezereoptimize_B3LYP_+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000131 0.013841 -0.000047 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489123751 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002934162 0.004716107 0.004936223 2 6 0.002913939 -0.004723014 0.004941558 3 6 -0.004634157 -0.000733400 -0.006826212 4 6 0.004721611 0.002873697 0.000216361 5 6 0.004733193 -0.002888827 0.000230248 6 6 -0.004614928 0.000712527 -0.006822568 7 1 -0.000912670 -0.000056141 -0.000292578 8 1 -0.000906688 0.000057250 -0.000293588 9 1 0.000910125 0.000179291 0.001932419 10 1 0.000910820 -0.000168140 0.001929316 11 1 -0.001480700 0.000606024 -0.001114364 12 1 -0.000440882 -0.000029469 0.001380870 13 1 -0.001480180 -0.000603331 -0.001115214 14 1 -0.000433588 0.000035547 0.001381797 15 6 0.005964026 -0.000011038 -0.006584900 16 6 -0.000455915 -0.006637639 0.006960832 17 6 -0.000419336 0.006660906 0.006954230 18 1 -0.002966092 0.000001254 -0.000669958 19 1 -0.000130069 0.002437282 -0.004615306 20 1 -0.000170039 -0.002437759 -0.004647719 21 1 -0.000465272 0.000003187 0.002488990 22 8 -0.001796103 0.004432015 -0.000193915 23 8 -0.001781257 -0.004426327 -0.000176521 ------------------------------------------------------------------- Cartesian Forces: Max 0.006960832 RMS 0.003213092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003902009 RMS 0.001175043 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 --- -0.04019 0.00022 0.00190 0.00250 0.00410 Eigenvalues --- 0.01344 0.01405 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02881 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05188 Eigenvalues --- 0.05193 0.05490 0.07201 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08525 0.09235 0.09514 Eigenvalues --- 0.09548 0.10089 0.10655 0.10975 0.11813 Eigenvalues --- 0.11889 0.12698 0.14575 0.18649 0.19104 Eigenvalues --- 0.23559 0.25517 0.25893 0.26142 0.28657 Eigenvalues --- 0.29812 0.29990 0.30414 0.31516 0.31911 Eigenvalues --- 0.32139 0.32742 0.33971 0.35267 0.35279 Eigenvalues --- 0.35974 0.36066 0.37512 0.38791 0.39128 Eigenvalues --- 0.41548 0.41746 0.43872 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D79 1 -0.55957 -0.55866 0.17953 -0.17947 0.14574 D82 R21 D5 D11 D8 1 -0.14559 0.12717 0.11966 -0.11954 0.11611 RFO step: Lambda0=5.938590195D-04 Lambda=-2.36871970D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506514 RMS(Int)= 0.00048916 Iteration 2 RMS(Cart)= 0.00053852 RMS(Int)= 0.00009820 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66316 -0.00349 0.00000 0.00356 0.00346 2.66661 R2 2.61903 0.00390 0.00000 -0.00460 -0.00465 2.61437 R3 2.05418 0.00021 0.00000 0.00082 0.00082 2.05500 R4 2.61884 0.00390 0.00000 -0.00437 -0.00442 2.61442 R5 2.05421 0.00021 0.00000 0.00079 0.00079 2.05499 R6 2.85922 0.00122 0.00000 0.00303 0.00302 2.86224 R7 2.05757 -0.00010 0.00000 -0.00002 -0.00002 2.05755 R8 4.23377 0.00083 0.00000 0.10869 0.10872 4.34250 R9 2.93369 0.00109 0.00000 0.01023 0.01022 2.94391 R10 2.08259 -0.00187 0.00000 -0.00630 -0.00630 2.07629 R11 2.07929 -0.00123 0.00000 -0.00382 -0.00382 2.07547 R12 2.85932 0.00122 0.00000 0.00292 0.00291 2.86223 R13 2.08258 -0.00188 0.00000 -0.00628 -0.00628 2.07630 R14 2.07928 -0.00123 0.00000 -0.00382 -0.00382 2.07545 R15 2.05760 -0.00011 0.00000 -0.00006 -0.00006 2.05754 R16 4.22949 0.00084 0.00000 0.11252 0.11256 4.34205 R17 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07343 R18 2.07562 -0.00027 0.00000 0.00265 0.00265 2.07827 R19 2.70232 -0.00359 0.00000 -0.01179 -0.01175 2.69058 R20 2.70249 -0.00359 0.00000 -0.01197 -0.01193 2.69056 R21 2.62163 0.00191 0.00000 -0.00996 -0.00990 2.61174 R22 2.03706 0.00163 0.00000 0.00452 0.00452 2.04158 R23 2.63661 -0.00146 0.00000 -0.01160 -0.01162 2.62499 R24 2.03693 0.00164 0.00000 0.00465 0.00465 2.04159 R25 2.63624 -0.00147 0.00000 -0.01119 -0.01121 2.62503 A1 2.06494 -0.00011 0.00000 0.00327 0.00321 2.06815 A2 2.09472 0.00005 0.00000 -0.00336 -0.00355 2.09117 A3 2.10237 -0.00008 0.00000 -0.00576 -0.00592 2.09644 A4 2.06513 -0.00011 0.00000 0.00309 0.00304 2.06817 A5 2.09466 0.00005 0.00000 -0.00328 -0.00348 2.09118 A6 2.10230 -0.00008 0.00000 -0.00571 -0.00588 2.09642 A7 2.10062 -0.00011 0.00000 0.00301 0.00307 2.10369 A8 2.08897 -0.00032 0.00000 -0.00980 -0.00991 2.07906 A9 1.70507 0.00113 0.00000 0.00280 0.00282 1.70789 A10 2.02037 -0.00020 0.00000 0.00398 0.00402 2.02439 A11 1.64914 0.00032 0.00000 -0.00887 -0.00895 1.64019 A12 1.71558 0.00006 0.00000 0.01334 0.01343 1.72901 A13 1.96837 -0.00044 0.00000 0.00026 0.00017 1.96854 A14 1.88200 0.00060 0.00000 0.00303 0.00305 1.88506 A15 1.93068 -0.00058 0.00000 -0.00584 -0.00581 1.92488 A16 1.90281 0.00004 0.00000 0.00069 0.00072 1.90354 A17 1.93637 0.00055 0.00000 0.00172 0.00173 1.93809 A18 1.83793 -0.00014 0.00000 0.00030 0.00029 1.83822 A19 1.96836 -0.00044 0.00000 0.00029 0.00020 1.96857 A20 1.90284 0.00005 0.00000 0.00065 0.00068 1.90352 A21 1.93636 0.00054 0.00000 0.00171 0.00171 1.93807 A22 1.88190 0.00060 0.00000 0.00305 0.00307 1.88497 A23 1.93074 -0.00058 0.00000 -0.00583 -0.00580 1.92494 A24 1.83796 -0.00013 0.00000 0.00029 0.00028 1.83825 A25 2.10028 -0.00010 0.00000 0.00327 0.00333 2.10361 A26 2.08881 -0.00032 0.00000 -0.00962 -0.00971 2.07910 A27 1.70607 0.00112 0.00000 0.00197 0.00200 1.70807 A28 2.02027 -0.00020 0.00000 0.00412 0.00416 2.02443 A29 1.64990 0.00032 0.00000 -0.00944 -0.00953 1.64038 A30 1.71526 0.00007 0.00000 0.01329 0.01338 1.72864 A31 1.95707 -0.00267 0.00000 -0.03496 -0.03495 1.92212 A32 1.91253 0.00062 0.00000 0.00435 0.00439 1.91692 A33 1.91238 0.00062 0.00000 0.00451 0.00455 1.91693 A34 1.90455 0.00032 0.00000 0.00993 0.00987 1.91443 A35 1.90449 0.00032 0.00000 0.00998 0.00992 1.91442 A36 1.87077 0.00096 0.00000 0.00816 0.00777 1.87854 A37 1.87426 -0.00032 0.00000 -0.00559 -0.00553 1.86873 A38 1.53472 0.00093 0.00000 0.00928 0.00889 1.54361 A39 1.79551 0.00236 0.00000 0.01198 0.01198 1.80749 A40 2.26094 -0.00151 0.00000 -0.03751 -0.03748 2.22346 A41 1.90460 -0.00105 0.00000 0.00245 0.00233 1.90692 A42 1.98552 0.00118 0.00000 0.02826 0.02822 2.01374 A43 1.87355 -0.00035 0.00000 -0.00483 -0.00475 1.86879 A44 1.53298 0.00095 0.00000 0.01090 0.01056 1.54353 A45 1.79560 0.00236 0.00000 0.01212 0.01212 1.80772 A46 2.26162 -0.00151 0.00000 -0.03825 -0.03821 2.22341 A47 1.90489 -0.00104 0.00000 0.00212 0.00199 1.90688 A48 1.98592 0.00117 0.00000 0.02790 0.02782 2.01374 A49 1.86697 0.00056 0.00000 -0.00234 -0.00279 1.86417 A50 1.86693 0.00056 0.00000 -0.00230 -0.00274 1.86419 D1 -0.00042 0.00000 0.00000 0.00052 0.00052 0.00010 D2 2.92296 -0.00073 0.00000 -0.03028 -0.03034 2.89262 D3 -2.92347 0.00073 0.00000 0.03100 0.03106 -2.89241 D4 -0.00009 0.00000 0.00000 0.00020 0.00020 0.00011 D5 0.60091 0.00134 0.00000 -0.01254 -0.01253 0.58838 D6 -2.96092 -0.00040 0.00000 -0.01762 -0.01756 -2.97848 D7 -1.14281 0.00029 0.00000 -0.00337 -0.00328 -1.14609 D8 -2.76022 0.00062 0.00000 -0.04284 -0.04285 -2.80306 D9 -0.03886 -0.00112 0.00000 -0.04792 -0.04788 -0.08674 D10 1.77925 -0.00043 0.00000 -0.03367 -0.03360 1.74565 D11 -0.59987 -0.00134 0.00000 0.01158 0.01157 -0.58830 D12 2.96031 0.00040 0.00000 0.01832 0.01825 2.97855 D13 1.14240 -0.00028 0.00000 0.00354 0.00345 1.14585 D14 2.76093 -0.00062 0.00000 0.04220 0.04221 2.80314 D15 0.03792 0.00112 0.00000 0.04894 0.04888 0.08681 D16 -1.77999 0.00043 0.00000 0.03415 0.03409 -1.74589 D17 0.56900 0.00117 0.00000 -0.01189 -0.01187 0.55714 D18 -1.53284 0.00098 0.00000 -0.01496 -0.01495 -1.54779 D19 2.74908 0.00111 0.00000 -0.01394 -0.01394 2.73513 D20 -2.97547 -0.00053 0.00000 -0.02155 -0.02154 -2.99701 D21 1.20587 -0.00072 0.00000 -0.02461 -0.02463 1.18124 D22 -0.79540 -0.00059 0.00000 -0.02360 -0.02362 -0.81902 D23 -1.20478 -0.00033 0.00000 -0.01034 -0.01028 -1.21506 D24 2.97656 -0.00052 0.00000 -0.01341 -0.01337 2.96319 D25 0.97529 -0.00039 0.00000 -0.01239 -0.01236 0.96293 D26 -0.99591 0.00028 0.00000 0.00281 0.00277 -0.99314 D27 3.00072 0.00161 0.00000 0.04068 0.04068 3.04139 D28 1.01255 0.00004 0.00000 0.00874 0.00857 1.02112 D29 1.12425 0.00043 0.00000 0.00454 0.00455 1.12880 D30 -1.16231 0.00176 0.00000 0.04242 0.04246 -1.11985 D31 3.13272 0.00020 0.00000 0.01048 0.01035 -3.14012 D32 -3.11916 0.00031 0.00000 0.00898 0.00896 -3.11021 D33 0.87747 0.00164 0.00000 0.04686 0.04686 0.92433 D34 -1.11070 0.00007 0.00000 0.01491 0.01475 -1.09594 D35 0.00083 0.00000 0.00000 -0.00038 -0.00038 0.00044 D36 -2.08894 -0.00051 0.00000 -0.00484 -0.00485 -2.09378 D37 2.17786 -0.00068 0.00000 -0.00655 -0.00657 2.17130 D38 2.09071 0.00051 0.00000 0.00406 0.00407 2.09477 D39 0.00094 0.00000 0.00000 -0.00040 -0.00040 0.00054 D40 -2.01544 -0.00017 0.00000 -0.00210 -0.00212 -2.01756 D41 -2.17614 0.00067 0.00000 0.00580 0.00582 -2.17032 D42 2.01728 0.00017 0.00000 0.00134 0.00136 2.01864 D43 0.00089 0.00000 0.00000 -0.00036 -0.00036 0.00053 D44 -0.57052 -0.00117 0.00000 0.01273 0.01270 -0.55781 D45 2.97555 0.00053 0.00000 0.02079 0.02078 2.99634 D46 1.20484 0.00032 0.00000 0.00991 0.00986 1.21470 D47 1.53129 -0.00098 0.00000 0.01577 0.01577 1.54705 D48 -1.20583 0.00072 0.00000 0.02384 0.02385 -1.18198 D49 -2.97654 0.00051 0.00000 0.01295 0.01292 -2.96362 D50 -2.75062 -0.00110 0.00000 0.01477 0.01477 -2.73585 D51 0.79545 0.00059 0.00000 0.02283 0.02285 0.81830 D52 -0.97526 0.00039 0.00000 0.01195 0.01192 -0.96334 D53 0.99535 -0.00027 0.00000 -0.00265 -0.00261 0.99274 D54 -3.00119 -0.00161 0.00000 -0.04054 -0.04054 -3.04173 D55 -1.01303 -0.00004 0.00000 -0.00859 -0.00842 -1.02145 D56 -1.12480 -0.00043 0.00000 -0.00438 -0.00440 -1.12920 D57 1.16185 -0.00177 0.00000 -0.04227 -0.04232 1.11953 D58 -3.13318 -0.00019 0.00000 -0.01032 -0.01020 3.13981 D59 3.11861 -0.00030 0.00000 -0.00884 -0.00882 3.10979 D60 -0.87793 -0.00164 0.00000 -0.04673 -0.04675 -0.92468 D61 1.11023 -0.00007 0.00000 -0.01478 -0.01462 1.09561 D62 -1.94078 -0.00147 0.00000 -0.06309 -0.06308 -2.00386 D63 2.19337 0.00124 0.00000 -0.02892 -0.02889 2.16448 D64 0.13315 0.00016 0.00000 -0.05062 -0.05062 0.08253 D65 1.94116 0.00148 0.00000 0.06269 0.06268 2.00384 D66 -2.19313 -0.00123 0.00000 0.02866 0.02862 -2.16451 D67 -0.13287 -0.00015 0.00000 0.05033 0.05032 -0.08255 D68 0.00036 0.00000 0.00000 -0.00011 -0.00010 0.00026 D69 1.77949 0.00026 0.00000 -0.00827 -0.00823 1.77125 D70 -1.93402 -0.00208 0.00000 -0.01275 -0.01272 -1.94674 D71 -1.78151 -0.00025 0.00000 0.01075 0.01068 -1.77082 D72 -0.00238 0.00001 0.00000 0.00258 0.00255 0.00018 D73 2.56730 -0.00232 0.00000 -0.00190 -0.00193 2.56537 D74 1.93485 0.00208 0.00000 0.01216 0.01212 1.94696 D75 -2.56921 0.00234 0.00000 0.00399 0.00399 -2.56522 D76 0.00047 0.00001 0.00000 -0.00049 -0.00049 -0.00003 D77 1.90258 0.00033 0.00000 0.03273 0.03270 1.93527 D78 -0.08378 -0.00002 0.00000 0.03233 0.03222 -0.05156 D79 -2.74957 0.00275 0.00000 0.05582 0.05604 -2.69353 D80 -1.90268 -0.00032 0.00000 -0.03275 -0.03272 -1.93540 D81 0.08304 0.00001 0.00000 -0.03154 -0.03143 0.05160 D82 2.75128 -0.00276 0.00000 -0.05760 -0.05790 2.69339 Item Value Threshold Converged? Maximum Force 0.003902 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217608 0.001800 NO RMS Displacement 0.035040 0.001200 NO Predicted change in Energy=-9.724888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159358 1.244768 0.057227 2 6 0 0.160318 2.655879 0.055897 3 6 0 0.520253 3.314624 -1.106237 4 6 0 1.564517 2.726375 -2.032300 5 6 0 1.563747 1.168527 -2.030531 6 6 0 0.518510 0.583381 -1.103615 7 1 0 -0.333635 0.705173 0.862436 8 1 0 -0.331849 3.197670 0.860133 9 1 0 0.378786 4.392320 -1.169986 10 1 0 0.375534 -0.494225 -1.165428 11 1 0 2.548632 0.809548 -1.701377 12 1 0 1.435554 0.773069 -3.047097 13 1 0 2.549925 3.085142 -1.704500 14 1 0 1.436172 3.119672 -3.049691 15 6 0 -3.032653 1.950416 -1.210764 16 6 0 -1.248067 1.257589 -2.409040 17 6 0 -1.247427 2.639659 -2.410193 18 1 0 -2.999417 1.951317 -0.114056 19 1 0 -0.886028 0.600666 -3.186569 20 1 0 -0.884902 3.294905 -3.188916 21 1 0 -4.076240 1.950593 -1.557792 22 8 0 -2.360177 0.800517 -1.713446 23 8 0 -2.359167 3.098867 -1.715371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411111 0.000000 3 C 2.401708 1.383494 0.000000 4 C 2.921602 2.517402 1.514634 0.000000 5 C 2.517312 2.921474 2.559089 1.557849 0.000000 6 C 1.383466 2.401670 2.731245 2.559103 1.514625 7 H 1.087459 2.167890 3.378467 4.008458 3.490561 8 H 2.167894 1.087456 2.146245 3.490629 4.008322 9 H 3.385452 2.136761 1.088809 2.219215 3.540835 10 H 2.136753 3.385425 3.812057 3.540820 2.219233 11 H 2.998456 3.492992 3.277792 2.179958 1.098730 12 H 3.389396 3.847046 3.326291 2.204959 1.098283 13 H 3.493633 2.998914 2.128414 1.098725 2.179968 14 H 3.846876 3.389333 2.157296 1.098289 2.204978 15 C 3.506376 3.506733 3.807248 4.734027 4.733948 16 C 2.839627 3.164598 3.009260 3.195292 2.838573 17 C 3.164321 2.839650 2.297950 2.838548 3.195477 18 H 3.241358 3.241792 3.902705 5.010975 5.010798 19 H 3.468417 3.978986 3.697429 3.443276 2.767723 20 H 3.978818 3.468380 2.512450 2.767787 3.443723 21 H 4.587675 4.588012 4.815832 5.713593 5.713542 22 O 3.111382 3.595252 3.871217 4.383357 3.953879 23 O 3.594823 3.111500 2.951043 3.954047 4.383468 6 7 8 9 10 6 C 0.000000 7 H 2.146240 0.000000 8 H 3.378450 2.492498 0.000000 9 H 3.812078 4.270051 2.460401 0.000000 10 H 1.088805 2.460429 4.270055 4.886548 0.000000 11 H 2.128348 3.858950 4.534493 4.222187 2.590255 12 H 2.157329 4.291746 4.926341 4.211802 2.504067 13 H 3.278188 4.535232 3.859356 2.590031 4.222611 14 H 3.325971 4.926130 4.291701 2.504193 4.211371 15 C 3.806708 3.624015 3.624720 4.195530 4.194528 16 C 2.297713 3.441497 3.910353 3.742786 2.692861 17 C 3.008980 3.909904 3.441611 2.693418 3.742281 18 H 3.902088 3.100452 3.101348 4.299505 4.298413 19 H 2.512314 4.087848 4.840180 4.476941 2.622086 20 H 3.697352 4.839842 4.087801 2.622462 4.476685 21 H 4.815317 4.627707 4.628394 5.095065 5.094053 22 O 2.950574 3.278892 4.060020 4.549540 3.075841 23 O 3.870781 4.059266 3.279176 3.076825 4.548773 11 12 13 14 15 11 H 0.000000 12 H 1.746779 0.000000 13 H 2.275597 2.896562 0.000000 14 H 2.896928 2.346604 1.746762 0.000000 15 C 5.717782 4.972237 5.718091 4.971841 0.000000 16 C 3.887988 2.800660 4.273297 3.329102 2.258456 17 C 4.273382 3.329894 3.887974 2.800192 2.258477 18 H 5.882522 5.446096 5.883049 5.445865 1.097211 19 H 3.747842 2.332149 4.491651 3.428810 3.214597 20 H 4.492097 3.429911 3.747737 2.331840 3.214587 21 H 6.723952 5.829620 6.724195 5.829168 1.099774 22 O 4.908832 4.023301 5.415598 4.645029 1.423791 23 O 5.415503 4.645722 4.909123 4.023113 1.423781 16 17 18 19 20 16 C 0.000000 17 C 1.382071 0.000000 18 H 2.969080 2.969095 0.000000 19 H 1.080357 2.211530 3.966233 0.000000 20 H 2.211505 1.080362 3.966253 2.694241 0.000000 21 H 3.033718 3.033741 1.801089 3.827881 3.827843 22 O 1.389084 2.259671 2.071476 2.093597 3.251987 23 O 2.259652 1.389106 2.071473 3.252011 2.093614 21 22 23 21 H 0.000000 22 O 2.071660 0.000000 23 O 2.071644 2.298351 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771731 0.705209 1.471937 2 6 0 -0.772101 -0.705902 1.471661 3 6 0 -1.080038 -1.365678 0.295257 4 6 0 -2.082544 -0.778560 -0.676541 5 6 0 -2.082440 0.779289 -0.675949 6 6 0 -1.079441 1.365567 0.295833 7 1 0 -0.315037 1.245617 2.297742 8 1 0 -0.315780 -1.246880 2.297297 9 1 0 -0.935484 -2.443363 0.238664 10 1 0 -0.934277 2.443184 0.239567 11 1 0 -3.081054 1.138113 -0.390954 12 1 0 -1.909562 1.174028 -1.686157 13 1 0 -3.081351 -1.137483 -0.392364 14 1 0 -1.909180 -1.172576 -1.686954 15 6 0 2.473501 -0.000091 0.346907 16 6 0 0.743396 0.691095 -0.929661 17 6 0 0.743329 -0.690977 -0.929768 18 1 0 2.391793 -0.000173 1.441072 19 1 0 0.415852 1.347279 -1.722951 20 1 0 0.415846 -1.346963 -1.723253 21 1 0 3.531415 -0.000102 0.046373 22 8 0 1.823482 1.149150 -0.185917 23 8 0 1.823423 -1.149201 -0.186101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9281723 1.0116600 0.9432066 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1567271966 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_TSoptafterfeezereoptimize_B3LYP_+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000278 0.008533 -0.000116 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490148911 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388865 0.000465395 0.000604746 2 6 0.000395689 -0.000453915 0.000581835 3 6 -0.000537946 -0.000010941 -0.000925327 4 6 0.000494659 0.000109334 0.000202499 5 6 0.000509397 -0.000108542 0.000204146 6 6 -0.000540744 -0.000008030 -0.000950453 7 1 0.000032594 0.000000664 0.000052867 8 1 0.000030581 -0.000000318 0.000053217 9 1 0.000216793 0.000045388 0.000258743 10 1 0.000226066 -0.000047710 0.000264970 11 1 0.000049754 -0.000022204 -0.000077465 12 1 -0.000091991 0.000019325 0.000022868 13 1 0.000050348 0.000022530 -0.000073601 14 1 -0.000089520 -0.000020546 0.000022675 15 6 -0.000492087 -0.000002575 0.000082486 16 6 0.000681296 -0.001218591 0.000504304 17 6 0.000656761 0.001229470 0.000477682 18 1 -0.000191750 -0.000000251 -0.000208423 19 1 -0.000239213 0.000255201 -0.000526665 20 1 -0.000238478 -0.000254316 -0.000520420 21 1 -0.000063431 -0.000001222 -0.000241035 22 8 -0.000636420 0.000158079 0.000094884 23 8 -0.000611223 -0.000156224 0.000095468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229470 RMS 0.000400613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849998 RMS 0.000235433 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00022 0.00190 0.00245 0.00410 Eigenvalues --- 0.01344 0.01428 0.01497 0.01597 0.02297 Eigenvalues --- 0.02371 0.02529 0.02839 0.03204 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05187 Eigenvalues --- 0.05192 0.05464 0.07197 0.07241 0.07503 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09509 Eigenvalues --- 0.09510 0.10062 0.10655 0.10970 0.11802 Eigenvalues --- 0.11866 0.12690 0.14570 0.18643 0.19026 Eigenvalues --- 0.23548 0.25511 0.25892 0.26123 0.28656 Eigenvalues --- 0.29805 0.29978 0.30414 0.31516 0.31909 Eigenvalues --- 0.32087 0.32740 0.33969 0.35267 0.35279 Eigenvalues --- 0.35973 0.36064 0.37503 0.38791 0.39114 Eigenvalues --- 0.41543 0.41741 0.43857 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56219 -0.56216 0.17473 -0.17429 -0.15444 D79 R21 D11 D5 D17 1 0.15408 0.12448 -0.11767 0.11756 0.11195 RFO step: Lambda0=7.416589635D-06 Lambda=-1.89133906D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02394606 RMS(Int)= 0.00047437 Iteration 2 RMS(Cart)= 0.00056855 RMS(Int)= 0.00011872 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66661 -0.00030 0.00000 0.00076 0.00071 2.66733 R2 2.61437 0.00052 0.00000 -0.00024 -0.00026 2.61412 R3 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R4 2.61442 0.00050 0.00000 -0.00050 -0.00052 2.61390 R5 2.05499 0.00003 0.00000 0.00002 0.00002 2.05502 R6 2.86224 0.00018 0.00000 0.00057 0.00059 2.86284 R7 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R8 4.34250 0.00050 0.00000 0.02303 0.02302 4.36552 R9 2.94391 0.00000 0.00000 0.00064 0.00071 2.94462 R10 2.07629 0.00003 0.00000 0.00015 0.00015 2.07644 R11 2.07547 -0.00002 0.00000 0.00006 0.00006 2.07552 R12 2.86223 0.00019 0.00000 0.00071 0.00074 2.86296 R13 2.07630 0.00003 0.00000 0.00011 0.00011 2.07640 R14 2.07545 -0.00002 0.00000 0.00005 0.00005 2.07551 R15 2.05754 0.00000 0.00000 0.00015 0.00015 2.05769 R16 4.34205 0.00050 0.00000 0.01963 0.01963 4.36167 R17 2.07343 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R18 2.07827 0.00014 0.00000 0.00205 0.00205 2.08033 R19 2.69058 0.00007 0.00000 -0.00015 -0.00016 2.69041 R20 2.69056 0.00008 0.00000 0.00011 0.00009 2.69065 R21 2.61174 0.00085 0.00000 0.00046 0.00045 2.61219 R22 2.04158 0.00014 0.00000 0.00092 0.00092 2.04250 R23 2.62499 0.00073 0.00000 0.00098 0.00099 2.62598 R24 2.04159 0.00014 0.00000 0.00083 0.00083 2.04242 R25 2.62503 0.00071 0.00000 0.00051 0.00051 2.62554 A1 2.06815 -0.00001 0.00000 0.00055 0.00057 2.06872 A2 2.09117 -0.00003 0.00000 -0.00043 -0.00045 2.09072 A3 2.09644 0.00003 0.00000 0.00038 0.00037 2.09682 A4 2.06817 0.00000 0.00000 0.00076 0.00078 2.06895 A5 2.09118 -0.00003 0.00000 -0.00050 -0.00051 2.09067 A6 2.09642 0.00003 0.00000 0.00031 0.00030 2.09672 A7 2.10369 -0.00012 0.00000 0.00041 0.00040 2.10409 A8 2.07906 -0.00001 0.00000 -0.00169 -0.00172 2.07735 A9 1.70789 0.00034 0.00000 -0.00063 -0.00060 1.70729 A10 2.02439 0.00000 0.00000 -0.00017 -0.00013 2.02425 A11 1.64019 -0.00002 0.00000 -0.00132 -0.00136 1.63883 A12 1.72901 -0.00002 0.00000 0.00562 0.00563 1.73464 A13 1.96854 0.00001 0.00000 0.00046 0.00044 1.96899 A14 1.88506 0.00006 0.00000 0.00084 0.00085 1.88590 A15 1.92488 -0.00007 0.00000 -0.00135 -0.00134 1.92354 A16 1.90354 -0.00002 0.00000 0.00124 0.00124 1.90478 A17 1.93809 0.00002 0.00000 -0.00105 -0.00104 1.93705 A18 1.83822 0.00000 0.00000 -0.00008 -0.00009 1.83813 A19 1.96857 0.00000 0.00000 0.00041 0.00040 1.96897 A20 1.90352 -0.00002 0.00000 0.00132 0.00132 1.90484 A21 1.93807 0.00002 0.00000 -0.00109 -0.00108 1.93699 A22 1.88497 0.00007 0.00000 0.00080 0.00081 1.88578 A23 1.92494 -0.00007 0.00000 -0.00138 -0.00138 1.92356 A24 1.83825 0.00000 0.00000 0.00001 0.00001 1.83826 A25 2.10361 -0.00013 0.00000 0.00006 0.00005 2.10366 A26 2.07910 -0.00001 0.00000 -0.00183 -0.00187 2.07723 A27 1.70807 0.00034 0.00000 0.00007 0.00010 1.70817 A28 2.02443 0.00000 0.00000 -0.00031 -0.00028 2.02415 A29 1.64038 -0.00002 0.00000 -0.00070 -0.00074 1.63963 A30 1.72864 -0.00001 0.00000 0.00583 0.00584 1.73448 A31 1.92212 0.00001 0.00000 0.00021 0.00020 1.92233 A32 1.91692 0.00009 0.00000 -0.00168 -0.00152 1.91540 A33 1.91693 0.00009 0.00000 -0.00191 -0.00175 1.91518 A34 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A35 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91549 A36 1.87854 -0.00015 0.00000 0.00155 0.00091 1.87944 A37 1.86873 -0.00012 0.00000 -0.00065 -0.00064 1.86809 A38 1.54361 -0.00001 0.00000 0.00417 0.00413 1.54775 A39 1.80749 0.00079 0.00000 0.00163 0.00175 1.80924 A40 2.22346 -0.00006 0.00000 -0.00634 -0.00628 2.21718 A41 1.90692 -0.00029 0.00000 0.00013 -0.00008 1.90684 A42 2.01374 0.00005 0.00000 0.00342 0.00352 2.01727 A43 1.86879 -0.00012 0.00000 -0.00165 -0.00165 1.86715 A44 1.54353 -0.00001 0.00000 0.00301 0.00297 1.54651 A45 1.80772 0.00078 0.00000 0.00141 0.00153 1.80925 A46 2.22341 -0.00006 0.00000 -0.00563 -0.00557 2.21784 A47 1.90688 -0.00029 0.00000 0.00046 0.00025 1.90713 A48 2.01374 0.00004 0.00000 0.00375 0.00386 2.01760 A49 1.86417 0.00037 0.00000 0.00227 0.00146 1.86563 A50 1.86419 0.00037 0.00000 0.00223 0.00140 1.86559 D1 0.00010 0.00000 0.00000 -0.00037 -0.00037 -0.00027 D2 2.89262 -0.00002 0.00000 0.00225 0.00223 2.89485 D3 -2.89241 0.00002 0.00000 -0.00268 -0.00267 -2.89508 D4 0.00011 0.00000 0.00000 -0.00006 -0.00006 0.00004 D5 0.58838 0.00023 0.00000 -0.00212 -0.00211 0.58627 D6 -2.97848 -0.00011 0.00000 -0.00773 -0.00771 -2.98619 D7 -1.14609 0.00008 0.00000 -0.00134 -0.00130 -1.14739 D8 -2.80306 0.00020 0.00000 0.00008 0.00007 -2.80300 D9 -0.08674 -0.00014 0.00000 -0.00554 -0.00553 -0.09227 D10 1.74565 0.00005 0.00000 0.00085 0.00088 1.74653 D11 -0.58830 -0.00023 0.00000 0.00313 0.00313 -0.58518 D12 2.97855 0.00011 0.00000 0.00703 0.00701 2.98556 D13 1.14585 -0.00008 0.00000 0.00127 0.00124 1.14709 D14 2.80314 -0.00020 0.00000 0.00062 0.00063 2.80377 D15 0.08681 0.00014 0.00000 0.00452 0.00451 0.09132 D16 -1.74589 -0.00005 0.00000 -0.00124 -0.00126 -1.74715 D17 0.55714 0.00022 0.00000 -0.00336 -0.00337 0.55377 D18 -1.54779 0.00020 0.00000 -0.00578 -0.00578 -1.55357 D19 2.73513 0.00020 0.00000 -0.00544 -0.00544 2.72969 D20 -2.99701 -0.00011 0.00000 -0.00751 -0.00752 -3.00453 D21 1.18124 -0.00013 0.00000 -0.00992 -0.00992 1.17132 D22 -0.81902 -0.00014 0.00000 -0.00958 -0.00958 -0.82860 D23 -1.21506 -0.00014 0.00000 -0.00189 -0.00190 -1.21696 D24 2.96319 -0.00016 0.00000 -0.00431 -0.00431 2.95888 D25 0.96293 -0.00017 0.00000 -0.00396 -0.00397 0.95896 D26 -0.99314 0.00011 0.00000 -0.00010 -0.00006 -0.99320 D27 3.04139 0.00020 0.00000 0.00514 0.00513 3.04652 D28 1.02112 0.00009 0.00000 0.00038 0.00024 1.02136 D29 1.12880 0.00003 0.00000 -0.00006 -0.00003 1.12877 D30 -1.11985 0.00012 0.00000 0.00519 0.00516 -1.11469 D31 -3.14012 0.00001 0.00000 0.00042 0.00027 -3.13985 D32 -3.11021 0.00003 0.00000 0.00039 0.00044 -3.10977 D33 0.92433 0.00012 0.00000 0.00563 0.00563 0.92996 D34 -1.09594 0.00001 0.00000 0.00086 0.00074 -1.09521 D35 0.00044 0.00000 0.00000 0.00090 0.00090 0.00135 D36 -2.09378 -0.00007 0.00000 -0.00128 -0.00127 -2.09506 D37 2.17130 -0.00007 0.00000 -0.00146 -0.00145 2.16984 D38 2.09477 0.00007 0.00000 0.00311 0.00310 2.09788 D39 0.00054 0.00000 0.00000 0.00093 0.00093 0.00147 D40 -2.01756 0.00000 0.00000 0.00075 0.00075 -2.01681 D41 -2.17032 0.00007 0.00000 0.00315 0.00314 -2.16718 D42 2.01864 0.00000 0.00000 0.00097 0.00097 2.01960 D43 0.00053 0.00000 0.00000 0.00079 0.00079 0.00132 D44 -0.55781 -0.00022 0.00000 0.00176 0.00176 -0.55605 D45 2.99634 0.00012 0.00000 0.00757 0.00758 3.00392 D46 1.21470 0.00014 0.00000 0.00142 0.00143 1.21613 D47 1.54705 -0.00020 0.00000 0.00422 0.00421 1.55127 D48 -1.18198 0.00014 0.00000 0.01003 0.01003 -1.17195 D49 -2.96362 0.00016 0.00000 0.00388 0.00388 -2.95973 D50 -2.73585 -0.00020 0.00000 0.00395 0.00395 -2.73191 D51 0.81830 0.00014 0.00000 0.00976 0.00976 0.82806 D52 -0.96334 0.00016 0.00000 0.00361 0.00361 -0.95972 D53 0.99274 -0.00011 0.00000 -0.00046 -0.00050 0.99223 D54 -3.04173 -0.00020 0.00000 -0.00582 -0.00580 -3.04753 D55 -1.02145 -0.00009 0.00000 -0.00109 -0.00094 -1.02239 D56 -1.12920 -0.00003 0.00000 -0.00039 -0.00042 -1.12961 D57 1.11953 -0.00012 0.00000 -0.00575 -0.00572 1.11381 D58 3.13981 -0.00001 0.00000 -0.00101 -0.00086 3.13895 D59 3.10979 -0.00003 0.00000 -0.00086 -0.00091 3.10888 D60 -0.92468 -0.00012 0.00000 -0.00621 -0.00621 -0.93089 D61 1.09561 -0.00001 0.00000 -0.00148 -0.00135 1.09425 D62 -2.00386 -0.00016 0.00000 -0.06448 -0.06439 -2.06825 D63 2.16448 -0.00022 0.00000 -0.06428 -0.06437 2.10012 D64 0.08253 -0.00009 0.00000 -0.06683 -0.06682 0.01571 D65 2.00384 0.00017 0.00000 0.06518 0.06508 2.06892 D66 -2.16451 0.00022 0.00000 0.06482 0.06491 -2.09960 D67 -0.08255 0.00009 0.00000 0.06738 0.06737 -0.01518 D68 0.00026 0.00000 0.00000 0.00032 0.00032 0.00057 D69 1.77125 -0.00014 0.00000 0.00033 0.00032 1.77158 D70 -1.94674 -0.00071 0.00000 -0.00071 -0.00075 -1.94749 D71 -1.77082 0.00013 0.00000 -0.00176 -0.00175 -1.77257 D72 0.00018 0.00000 0.00000 -0.00175 -0.00174 -0.00157 D73 2.56537 -0.00058 0.00000 -0.00279 -0.00282 2.56255 D74 1.94696 0.00071 0.00000 0.00195 0.00199 1.94896 D75 -2.56522 0.00058 0.00000 0.00196 0.00200 -2.56322 D76 -0.00003 0.00000 0.00000 0.00092 0.00093 0.00090 D77 1.93527 0.00019 0.00000 0.04131 0.04130 1.97657 D78 -0.05156 0.00005 0.00000 0.04119 0.04120 -0.01036 D79 -2.69353 0.00058 0.00000 0.04784 0.04790 -2.64563 D80 -1.93540 -0.00019 0.00000 -0.04166 -0.04164 -1.97704 D81 0.05160 -0.00006 0.00000 -0.04266 -0.04266 0.00894 D82 2.69339 -0.00058 0.00000 -0.04685 -0.04690 2.64649 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.178840 0.001800 NO RMS Displacement 0.023904 0.001200 NO Predicted change in Energy=-9.460613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182239 1.244748 0.065419 2 6 0 0.183567 2.656235 0.064110 3 6 0 0.534434 3.315731 -1.100041 4 6 0 1.568663 2.726525 -2.037204 5 6 0 1.567807 1.168300 -2.035184 6 6 0 0.531618 0.582661 -1.097843 7 1 0 -0.302601 0.705687 0.875918 8 1 0 -0.300239 3.197662 0.873661 9 1 0 0.397999 4.394485 -1.157737 10 1 0 0.393713 -0.496024 -1.153409 11 1 0 2.556153 0.807917 -1.717967 12 1 0 1.427130 0.773791 -3.050497 13 1 0 2.557905 3.086584 -1.722364 14 1 0 1.427078 3.118617 -3.053336 15 6 0 -3.063683 1.949987 -1.229934 16 6 0 -1.254724 1.257498 -2.394336 17 6 0 -1.254731 2.639809 -2.395698 18 1 0 -3.094055 1.950817 -0.133295 19 1 0 -0.898789 0.605730 -3.179661 20 1 0 -0.897763 3.290577 -3.181325 21 1 0 -4.086332 1.950131 -1.637469 22 8 0 -2.362280 0.799952 -1.690785 23 8 0 -2.361363 3.099032 -1.692242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411489 0.000000 3 C 2.402355 1.383217 0.000000 4 C 2.922132 2.517727 1.514948 0.000000 5 C 2.517573 2.921833 2.560041 1.558226 0.000000 6 C 1.383330 2.402288 2.733072 2.560080 1.515014 7 H 1.087458 2.167955 3.378960 4.008952 3.490982 8 H 2.167929 1.087467 2.146187 3.491117 4.008652 9 H 3.385780 2.135510 1.088877 2.219461 3.542123 10 H 2.135544 3.385743 3.814725 3.542093 2.219459 11 H 3.001125 3.495889 3.279986 2.181308 1.098786 12 H 3.388286 3.845884 3.326055 2.204532 1.098311 13 H 3.497473 3.002361 2.129373 1.098803 2.181276 14 H 3.845470 3.388006 2.156624 1.098320 2.204581 15 C 3.565292 3.566227 3.850788 4.765850 4.765518 16 C 2.848757 3.173186 3.018709 3.202670 2.846687 17 C 3.173038 2.849496 2.310131 2.847383 3.203440 18 H 3.357398 3.358481 3.995437 5.095835 5.095338 19 H 3.479584 3.987244 3.704463 3.448376 2.776761 20 H 3.986624 3.479155 2.526572 2.776766 3.449165 21 H 4.649525 4.650376 4.848212 5.722022 5.721776 22 O 3.123567 3.606492 3.881890 4.391355 3.962306 23 O 3.605226 3.123701 2.963663 3.962684 4.391322 6 7 8 9 10 6 C 0.000000 7 H 2.146344 0.000000 8 H 3.378912 2.491977 0.000000 9 H 3.814635 4.270108 2.458963 0.000000 10 H 1.088884 2.459091 4.270117 4.890513 0.000000 11 H 2.129327 3.861497 4.537223 4.223145 2.587496 12 H 2.156694 4.291077 4.925238 4.213202 2.505858 13 H 3.281081 4.538969 3.862729 2.587393 4.224041 14 H 3.325188 4.924740 4.290825 2.506020 4.212268 15 C 3.848795 3.688695 3.690315 4.238398 4.235849 16 C 2.308098 3.450449 3.918556 3.755177 2.707783 17 C 3.017835 3.918016 3.451226 2.709788 3.754211 18 H 3.993458 3.218863 3.220868 4.383541 4.380889 19 H 2.525977 4.100384 4.848277 4.486033 2.643883 20 H 3.703625 4.847381 4.099827 2.644337 4.485388 21 H 4.846301 4.709817 4.711327 5.129739 5.127259 22 O 2.962000 3.292284 4.071537 4.563326 3.092543 23 O 3.880048 4.069650 3.292691 3.094829 4.561274 11 12 13 14 15 11 H 0.000000 12 H 1.746853 0.000000 13 H 2.278672 2.896826 0.000000 14 H 2.897820 2.344828 1.746792 0.000000 15 C 5.755437 4.986511 5.756439 4.985722 0.000000 16 C 3.896458 2.803009 4.281734 3.330181 2.260024 17 C 4.282287 3.332141 3.897330 2.802471 2.259904 18 H 5.978482 5.507864 5.979947 5.507362 1.097060 19 H 3.756867 2.335557 4.497453 3.426400 3.208618 20 H 4.498284 3.428769 3.756571 2.334703 3.208788 21 H 6.740455 5.811943 6.741262 5.811000 1.100861 22 O 4.918514 4.026056 5.425671 4.646717 1.423704 23 O 5.425111 4.648041 4.919376 4.025573 1.423828 16 17 18 19 20 16 C 0.000000 17 C 1.382312 0.000000 18 H 2.996020 2.996045 0.000000 19 H 1.080845 2.208794 3.988583 0.000000 20 H 2.209114 1.080804 3.988627 2.684848 0.000000 21 H 3.011742 3.011400 1.801986 3.787638 3.787778 22 O 1.389609 2.260230 2.070208 2.096730 3.251113 23 O 2.260273 1.389378 2.070158 3.250861 2.096708 21 22 23 21 H 0.000000 22 O 2.073188 0.000000 23 O 2.073281 2.299081 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794856 0.704651 1.472706 2 6 0 -0.795894 -0.706837 1.471741 3 6 0 -1.093087 -1.366717 0.292961 4 6 0 -2.083505 -0.777953 -0.690653 5 6 0 -2.082995 0.780272 -0.689042 6 6 0 -1.090819 1.366353 0.294504 7 1 0 -0.347649 1.244022 2.304361 8 1 0 -0.349499 -1.247954 2.302710 9 1 0 -0.953983 -2.445463 0.241868 10 1 0 -0.950694 2.445047 0.244991 11 1 0 -3.084864 1.140570 -0.417424 12 1 0 -1.896132 1.174524 -1.696978 13 1 0 -3.086043 -1.138099 -0.421246 14 1 0 -1.895569 -1.170303 -1.699142 15 6 0 2.506985 -0.000379 0.327240 16 6 0 0.753014 0.691469 -0.918809 17 6 0 0.753308 -0.690842 -0.919774 18 1 0 2.487211 -0.000898 1.424121 19 1 0 0.433232 1.342957 -1.719765 20 1 0 0.432720 -1.341891 -1.720708 21 1 0 3.547188 -0.000456 -0.033136 22 8 0 1.827187 1.149405 -0.165511 23 8 0 1.826711 -1.149676 -0.166351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9293857 1.0021388 0.9342953 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8486075544 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_TSoptafterfeezereoptimize_B3LYP_+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000239 0.002189 0.000095 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 3407098 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276378 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115156 -0.000072941 -0.000116313 2 6 0.000112274 0.000059302 -0.000080741 3 6 0.000038291 0.000028383 0.000068130 4 6 -0.000055706 -0.000080492 -0.000034488 5 6 -0.000082256 0.000079036 -0.000037500 6 6 0.000067951 -0.000017231 0.000112139 7 1 -0.000006654 -0.000016097 -0.000026651 8 1 -0.000003350 0.000015972 -0.000026224 9 1 0.000003073 -0.000011180 -0.000030980 10 1 -0.000008508 0.000014386 -0.000038569 11 1 -0.000040475 0.000015454 0.000017691 12 1 0.000025419 0.000015275 0.000009355 13 1 -0.000043224 -0.000015607 0.000015429 14 1 0.000024261 -0.000014765 0.000009920 15 6 -0.000014033 0.000011416 0.000306194 16 6 -0.000131249 0.000196179 -0.000109641 17 6 -0.000051103 -0.000196155 -0.000065052 18 1 -0.000162584 -0.000000530 -0.000376717 19 1 0.000054631 -0.000074470 0.000112115 20 1 0.000040637 0.000070759 0.000096832 21 1 0.000007381 0.000001041 -0.000181066 22 8 0.000079122 0.000154384 0.000187764 23 8 0.000030948 -0.000162120 0.000188376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376717 RMS 0.000099936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371672 RMS 0.000069853 Search for a saddle point. Step number 4 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00083 0.00190 0.00410 Eigenvalues --- 0.01344 0.01440 0.01497 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02830 0.03216 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05186 Eigenvalues --- 0.05191 0.05474 0.07195 0.07206 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09189 0.09504 Eigenvalues --- 0.09509 0.10050 0.10654 0.10968 0.11803 Eigenvalues --- 0.11869 0.12685 0.14568 0.18639 0.19003 Eigenvalues --- 0.23517 0.25510 0.25892 0.26093 0.28656 Eigenvalues --- 0.29779 0.29949 0.30413 0.31515 0.31908 Eigenvalues --- 0.32076 0.32721 0.33950 0.35267 0.35278 Eigenvalues --- 0.35973 0.36064 0.37481 0.38791 0.39110 Eigenvalues --- 0.41541 0.41726 0.43847 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56207 -0.56179 0.17450 -0.17407 -0.15280 D79 R21 D11 D5 D17 1 0.15258 0.12458 -0.11762 0.11756 0.11189 RFO step: Lambda0=2.182350368D-07 Lambda=-1.58197966D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03986352 RMS(Int)= 0.00178313 Iteration 2 RMS(Cart)= 0.00215171 RMS(Int)= 0.00050547 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00050546 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00005 0.00000 -0.00019 -0.00035 2.66697 R2 2.61412 -0.00016 0.00000 -0.00088 -0.00095 2.61316 R3 2.05500 -0.00001 0.00000 -0.00028 -0.00028 2.05472 R4 2.61390 -0.00013 0.00000 0.00085 0.00077 2.61467 R5 2.05502 -0.00001 0.00000 -0.00041 -0.00041 2.05461 R6 2.86284 -0.00005 0.00000 0.00043 0.00055 2.86338 R7 2.05768 -0.00001 0.00000 0.00013 0.00013 2.05781 R8 4.36552 0.00002 0.00000 -0.01791 -0.01795 4.34757 R9 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R10 2.07644 -0.00004 0.00000 -0.00030 -0.00030 2.07613 R11 2.07552 -0.00002 0.00000 0.00000 0.00000 2.07553 R12 2.86296 -0.00006 0.00000 -0.00071 -0.00060 2.86237 R13 2.07640 -0.00004 0.00000 -0.00004 -0.00004 2.07636 R14 2.07551 -0.00002 0.00000 0.00016 0.00016 2.07567 R15 2.05769 -0.00001 0.00000 0.00004 0.00004 2.05773 R16 4.36167 0.00003 0.00000 0.01206 0.01202 4.37369 R17 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R18 2.08033 0.00006 0.00000 0.00404 0.00404 2.08437 R19 2.69041 -0.00011 0.00000 -0.00167 -0.00180 2.68861 R20 2.69065 -0.00012 0.00000 -0.00377 -0.00382 2.68683 R21 2.61219 -0.00010 0.00000 -0.00001 -0.00003 2.61216 R22 2.04250 -0.00002 0.00000 0.00024 0.00024 2.04274 R23 2.62598 0.00004 0.00000 -0.00182 -0.00184 2.62413 R24 2.04242 -0.00001 0.00000 0.00088 0.00088 2.04330 R25 2.62554 0.00007 0.00000 0.00188 0.00197 2.62752 A1 2.06872 0.00001 0.00000 0.00080 0.00088 2.06960 A2 2.09072 0.00002 0.00000 0.00024 0.00018 2.09090 A3 2.09682 -0.00003 0.00000 -0.00002 -0.00006 2.09676 A4 2.06895 0.00000 0.00000 -0.00111 -0.00103 2.06792 A5 2.09067 0.00002 0.00000 0.00071 0.00066 2.09133 A6 2.09672 -0.00003 0.00000 0.00082 0.00078 2.09749 A7 2.10409 -0.00002 0.00000 -0.00113 -0.00118 2.10291 A8 2.07735 0.00002 0.00000 -0.00056 -0.00067 2.07667 A9 1.70729 0.00006 0.00000 0.00050 0.00062 1.70792 A10 2.02425 0.00000 0.00000 -0.00136 -0.00122 2.02303 A11 1.63883 -0.00006 0.00000 0.00539 0.00523 1.64406 A12 1.73464 0.00000 0.00000 0.00150 0.00153 1.73617 A13 1.96899 0.00001 0.00000 -0.00001 -0.00006 1.96893 A14 1.88590 -0.00002 0.00000 -0.00056 -0.00054 1.88536 A15 1.92354 0.00002 0.00000 -0.00009 -0.00007 1.92346 A16 1.90478 0.00000 0.00000 0.00056 0.00055 1.90533 A17 1.93705 -0.00001 0.00000 -0.00030 -0.00026 1.93679 A18 1.83813 0.00000 0.00000 0.00042 0.00041 1.83854 A19 1.96897 0.00002 0.00000 0.00004 -0.00003 1.96894 A20 1.90484 0.00000 0.00000 0.00005 0.00005 1.90488 A21 1.93699 -0.00002 0.00000 0.00019 0.00023 1.93723 A22 1.88578 -0.00003 0.00000 0.00063 0.00065 1.88643 A23 1.92356 0.00002 0.00000 -0.00033 -0.00031 1.92325 A24 1.83826 0.00001 0.00000 -0.00060 -0.00061 1.83765 A25 2.10366 -0.00002 0.00000 0.00252 0.00247 2.10613 A26 2.07723 0.00002 0.00000 0.00039 0.00028 2.07751 A27 1.70817 0.00006 0.00000 -0.00650 -0.00638 1.70180 A28 2.02415 0.00000 0.00000 -0.00047 -0.00032 2.02383 A29 1.63963 -0.00007 0.00000 -0.00103 -0.00119 1.63844 A30 1.73448 0.00000 0.00000 0.00191 0.00194 1.73642 A31 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92161 A32 1.91540 0.00006 0.00000 -0.00302 -0.00230 1.91310 A33 1.91518 0.00006 0.00000 -0.00099 -0.00028 1.91490 A34 1.91552 -0.00001 0.00000 0.00205 0.00269 1.91820 A35 1.91549 -0.00001 0.00000 0.00212 0.00277 1.91826 A36 1.87944 -0.00010 0.00000 0.00054 -0.00220 1.87725 A37 1.86809 0.00000 0.00000 -0.00368 -0.00364 1.86445 A38 1.54775 -0.00014 0.00000 -0.00607 -0.00617 1.54158 A39 1.80924 0.00017 0.00000 -0.00720 -0.00667 1.80257 A40 2.21718 0.00009 0.00000 0.00355 0.00375 2.22093 A41 1.90684 -0.00005 0.00000 0.00053 -0.00043 1.90642 A42 2.01727 -0.00004 0.00000 0.00553 0.00597 2.02324 A43 1.86715 0.00000 0.00000 0.00387 0.00387 1.87102 A44 1.54651 -0.00014 0.00000 0.00415 0.00404 1.55055 A45 1.80925 0.00018 0.00000 -0.00653 -0.00597 1.80328 A46 2.21784 0.00008 0.00000 -0.00187 -0.00164 2.21620 A47 1.90713 -0.00006 0.00000 -0.00196 -0.00282 1.90431 A48 2.01760 -0.00004 0.00000 0.00263 0.00310 2.02070 A49 1.86563 0.00011 0.00000 0.00154 -0.00207 1.86356 A50 1.86559 0.00010 0.00000 0.00191 -0.00144 1.86414 D1 -0.00027 0.00000 0.00000 0.00251 0.00251 0.00224 D2 2.89485 -0.00002 0.00000 0.00452 0.00447 2.89932 D3 -2.89508 0.00002 0.00000 -0.00207 -0.00201 -2.89709 D4 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D5 0.58627 0.00000 0.00000 -0.00568 -0.00568 0.58059 D6 -2.98619 0.00000 0.00000 0.00059 0.00066 -2.98553 D7 -1.14739 0.00004 0.00000 -0.00103 -0.00088 -1.14827 D8 -2.80300 -0.00002 0.00000 -0.00105 -0.00110 -2.80410 D9 -0.09227 -0.00001 0.00000 0.00522 0.00523 -0.08704 D10 1.74653 0.00003 0.00000 0.00360 0.00370 1.75022 D11 -0.58518 0.00000 0.00000 -0.00361 -0.00362 -0.58880 D12 2.98556 0.00000 0.00000 0.00473 0.00467 2.99023 D13 1.14709 -0.00004 0.00000 0.00282 0.00268 1.14977 D14 2.80377 0.00002 0.00000 -0.00562 -0.00558 2.79819 D15 0.09132 0.00001 0.00000 0.00273 0.00272 0.09404 D16 -1.74715 -0.00003 0.00000 0.00082 0.00073 -1.74643 D17 0.55377 0.00000 0.00000 0.00844 0.00841 0.56218 D18 -1.55357 0.00001 0.00000 0.00811 0.00812 -1.54545 D19 2.72969 0.00001 0.00000 0.00797 0.00797 2.73766 D20 -3.00453 0.00001 0.00000 0.00052 0.00049 -3.00404 D21 1.17132 0.00002 0.00000 0.00020 0.00020 1.17152 D22 -0.82860 0.00001 0.00000 0.00005 0.00005 -0.82855 D23 -1.21696 -0.00002 0.00000 0.00474 0.00468 -1.21228 D24 2.95888 -0.00001 0.00000 0.00442 0.00439 2.96327 D25 0.95896 -0.00002 0.00000 0.00428 0.00424 0.96320 D26 -0.99320 0.00003 0.00000 0.00233 0.00250 -0.99071 D27 3.04652 0.00000 0.00000 0.00196 0.00189 3.04841 D28 1.02136 0.00005 0.00000 -0.00123 -0.00179 1.01956 D29 1.12877 0.00001 0.00000 0.00235 0.00246 1.13124 D30 -1.11469 -0.00003 0.00000 0.00198 0.00185 -1.11283 D31 -3.13985 0.00002 0.00000 -0.00121 -0.00183 3.14151 D32 -3.10977 0.00000 0.00000 0.00239 0.00263 -3.10714 D33 0.92996 -0.00004 0.00000 0.00202 0.00202 0.93198 D34 -1.09521 0.00001 0.00000 -0.00117 -0.00166 -1.09687 D35 0.00135 0.00000 0.00000 -0.01096 -0.01095 -0.00961 D36 -2.09506 0.00002 0.00000 -0.01181 -0.01179 -2.10684 D37 2.16984 0.00003 0.00000 -0.01122 -0.01121 2.15864 D38 2.09788 -0.00003 0.00000 -0.01127 -0.01129 2.08658 D39 0.00147 0.00000 0.00000 -0.01213 -0.01213 -0.01065 D40 -2.01681 0.00000 0.00000 -0.01154 -0.01155 -2.02836 D41 -2.16718 -0.00003 0.00000 -0.01060 -0.01061 -2.17779 D42 2.01960 0.00000 0.00000 -0.01146 -0.01145 2.00816 D43 0.00132 0.00000 0.00000 -0.01087 -0.01087 -0.00955 D44 -0.55605 0.00000 0.00000 0.01026 0.01029 -0.54576 D45 3.00392 -0.00001 0.00000 0.00399 0.00403 3.00794 D46 1.21613 0.00003 0.00000 0.00246 0.00251 1.21865 D47 1.55127 -0.00001 0.00000 0.01078 0.01077 1.56204 D48 -1.17195 -0.00002 0.00000 0.00451 0.00451 -1.16744 D49 -2.95973 0.00002 0.00000 0.00298 0.00300 -2.95674 D50 -2.73191 -0.00001 0.00000 0.01024 0.01024 -2.72166 D51 0.82806 -0.00002 0.00000 0.00397 0.00398 0.83204 D52 -0.95972 0.00002 0.00000 0.00244 0.00247 -0.95726 D53 0.99223 -0.00003 0.00000 0.00534 0.00517 0.99741 D54 -3.04753 0.00001 0.00000 0.00607 0.00614 -3.04139 D55 -1.02239 -0.00005 0.00000 0.00954 0.01014 -1.01225 D56 -1.12961 -0.00001 0.00000 0.00405 0.00393 -1.12568 D57 1.11381 0.00003 0.00000 0.00478 0.00489 1.11870 D58 3.13895 -0.00003 0.00000 0.00825 0.00890 -3.13534 D59 3.10888 0.00000 0.00000 0.00445 0.00421 3.11308 D60 -0.93089 0.00004 0.00000 0.00518 0.00517 -0.92572 D61 1.09425 -0.00002 0.00000 0.00865 0.00918 1.10343 D62 -2.06825 -0.00016 0.00000 -0.13842 -0.13799 -2.20624 D63 2.10012 -0.00019 0.00000 -0.13696 -0.13735 1.96276 D64 0.01571 -0.00011 0.00000 -0.14101 -0.14092 -0.12520 D65 2.06892 0.00016 0.00000 0.13246 0.13203 2.20095 D66 -2.09960 0.00019 0.00000 0.13235 0.13273 -1.96686 D67 -0.01518 0.00010 0.00000 0.13635 0.13625 0.12107 D68 0.00057 0.00000 0.00000 -0.00449 -0.00448 -0.00391 D69 1.77158 -0.00014 0.00000 0.00341 0.00338 1.77496 D70 -1.94749 -0.00018 0.00000 0.00206 0.00183 -1.94566 D71 -1.77257 0.00015 0.00000 0.00504 0.00507 -1.76751 D72 -0.00157 0.00001 0.00000 0.01294 0.01293 0.01136 D73 2.56255 -0.00003 0.00000 0.01158 0.01138 2.57393 D74 1.94896 0.00017 0.00000 -0.01440 -0.01419 1.93477 D75 -2.56322 0.00003 0.00000 -0.00651 -0.00632 -2.56955 D76 0.00090 -0.00001 0.00000 -0.00786 -0.00788 -0.00698 D77 1.97657 0.00013 0.00000 0.08540 0.08521 2.06177 D78 -0.01036 0.00007 0.00000 0.09289 0.09277 0.08240 D79 -2.64563 0.00005 0.00000 0.07641 0.07646 -2.56917 D80 -1.97704 -0.00013 0.00000 -0.08085 -0.08070 -2.05774 D81 0.00894 -0.00006 0.00000 -0.08046 -0.08038 -0.07143 D82 2.64649 -0.00005 0.00000 -0.08308 -0.08320 2.56328 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.302702 0.001800 NO RMS Displacement 0.039748 0.001200 NO Predicted change in Energy=-9.146220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213875 1.243100 0.072526 2 6 0 0.210642 2.654397 0.070744 3 6 0 0.543843 3.313537 -1.099268 4 6 0 1.570835 2.726888 -2.046409 5 6 0 1.570186 1.168975 -2.048428 6 6 0 0.552217 0.580896 -1.093330 7 1 0 -0.256427 0.702690 0.890462 8 1 0 -0.262001 3.195081 0.887069 9 1 0 0.407343 4.392493 -1.154315 10 1 0 0.416441 -0.498196 -1.146608 11 1 0 2.564617 0.807884 -1.751780 12 1 0 1.410076 0.776815 -3.061865 13 1 0 2.562081 3.086794 -1.738328 14 1 0 1.420714 3.121333 -3.060403 15 6 0 -3.100527 1.954673 -1.255847 16 6 0 -1.261554 1.256814 -2.362218 17 6 0 -1.255972 2.639096 -2.363669 18 1 0 -3.254238 1.957847 -0.170967 19 1 0 -0.915950 0.600284 -3.148362 20 1 0 -0.912752 3.287290 -3.158143 21 1 0 -4.072927 1.953686 -1.776470 22 8 0 -2.350374 0.804627 -1.628530 23 8 0 -2.348404 3.099449 -1.637076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411302 0.000000 3 C 2.401810 1.383625 0.000000 4 C 2.921104 2.517482 1.515238 0.000000 5 C 2.518635 2.923308 2.559967 1.557914 0.000000 6 C 1.382827 2.402322 2.732661 2.559536 1.514699 7 H 1.087311 2.167776 3.378755 4.007677 3.491563 8 H 2.167988 1.087252 2.146847 3.490528 4.009883 9 H 3.385446 2.135518 1.088948 2.218960 3.541569 10 H 2.135283 3.385726 3.814156 3.541671 2.218979 11 H 3.007240 3.503199 3.284448 2.181051 1.098763 12 H 3.387141 3.844112 3.322214 2.204490 1.098398 13 H 3.491772 2.998162 2.129106 1.098642 2.181295 14 H 3.847008 3.389157 2.156825 1.098321 2.204119 15 C 3.640903 3.635011 3.892617 4.800305 4.802194 16 C 2.846938 3.168581 3.014069 3.206755 2.850427 17 C 3.169275 2.842105 2.300634 2.845909 3.201219 18 H 3.549361 3.542457 4.138244 5.233549 5.236626 19 H 3.473304 3.981361 3.700206 3.452657 2.777433 20 H 3.985627 3.476820 2.522167 2.778166 3.447275 21 H 4.722329 4.717220 4.860284 5.702872 5.703898 22 O 3.108251 3.587198 3.866684 4.386979 3.959780 23 O 3.596394 3.108608 2.949605 3.958130 4.387630 6 7 8 9 10 6 C 0.000000 7 H 2.145733 0.000000 8 H 3.379186 2.492400 0.000000 9 H 3.814837 4.270404 2.459485 0.000000 10 H 1.088904 2.458563 4.270413 4.890703 0.000000 11 H 2.129515 3.866626 4.544448 4.226134 2.585874 12 H 2.156256 4.289944 4.923204 4.209197 2.506228 13 H 3.276446 4.531939 3.857444 2.586274 4.219723 14 H 3.328286 4.926659 4.291795 2.505182 4.215705 15 C 3.905920 3.776640 3.766688 4.272988 4.289238 16 C 2.314457 3.449241 3.913292 3.751897 2.715407 17 C 3.019851 3.916392 3.444474 2.702509 3.757766 18 H 4.151608 3.418907 3.406417 4.505735 4.523041 19 H 2.525678 4.093600 4.842038 4.484214 2.643661 20 H 3.705962 4.847898 4.098258 2.641865 4.488087 21 H 4.872698 4.821119 4.812345 5.138840 5.153918 22 O 2.959988 3.277244 4.050163 4.550018 3.095943 23 O 3.879739 4.063160 3.276207 3.082072 4.563768 11 12 13 14 15 11 H 0.000000 12 H 1.746497 0.000000 13 H 2.278951 2.900839 0.000000 14 H 2.893623 2.344543 1.746938 0.000000 15 C 5.801287 4.999459 5.794792 5.005910 0.000000 16 C 3.900482 2.803126 4.284653 3.340428 2.256742 17 C 4.280730 3.326166 3.894741 2.807604 2.257895 18 H 6.138441 5.613195 6.128679 5.617626 1.095720 19 H 3.756046 2.334318 4.501958 3.438521 3.191921 20 H 4.496377 3.421591 3.759061 2.341401 3.190761 21 H 6.735760 5.753311 6.731175 5.761247 1.103001 22 O 4.916537 4.024452 5.417800 4.651720 1.422754 23 O 5.422380 4.642287 4.911545 4.028969 1.421807 16 17 18 19 20 16 C 0.000000 17 C 1.382294 0.000000 18 H 3.043652 3.043864 0.000000 19 H 1.080971 2.210908 4.021872 0.000000 20 H 2.208617 1.081269 4.021591 2.687025 0.000000 21 H 2.955088 2.958010 1.802196 3.698687 3.697867 22 O 1.388632 2.259076 2.066731 2.099814 3.251167 23 O 2.258844 1.390421 2.067188 3.252958 2.100006 21 22 23 21 H 0.000000 22 O 2.075912 0.000000 23 O 2.075134 2.294839 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814172 0.712813 1.467319 2 6 0 -0.807457 -0.698458 1.473858 3 6 0 -1.092160 -1.365140 0.295344 4 6 0 -2.081997 -0.786623 -0.695356 5 6 0 -2.085037 0.771249 -0.706389 6 6 0 -1.107374 1.367459 0.285084 7 1 0 -0.378156 1.259122 2.300195 8 1 0 -0.366422 -1.233225 2.311492 9 1 0 -0.950965 -2.444027 0.252042 10 1 0 -0.972192 2.446585 0.230997 11 1 0 -3.091373 1.131390 -0.451701 12 1 0 -1.885608 1.158046 -1.714900 13 1 0 -3.083863 -1.147391 -0.424933 14 1 0 -1.890624 -1.186446 -1.700257 15 6 0 2.552258 0.002456 0.276219 16 6 0 0.757165 0.689121 -0.906581 17 6 0 0.754988 -0.693156 -0.900231 18 1 0 2.662610 0.005876 1.366363 19 1 0 0.441584 1.340240 -1.709669 20 1 0 0.445279 -1.346776 -1.703974 21 1 0 3.544632 0.003049 -0.205241 22 8 0 1.814777 1.148367 -0.132727 23 8 0 1.818700 -1.146463 -0.128026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399928 0.9974674 0.9283740 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5612221522 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_TSoptafterfeezereoptimize_B3LYP_+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002631 0.000526 -0.001007 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490421862 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129168 -0.000143013 -0.000003167 2 6 0.000084639 0.000226239 -0.000266407 3 6 0.000149829 0.000000256 0.000286719 4 6 -0.000317784 -0.000058752 -0.000077851 5 6 -0.000097357 0.000090956 -0.000060684 6 6 -0.000110861 -0.000102824 -0.000004070 7 1 -0.000118270 0.000001869 -0.000058416 8 1 -0.000152718 -0.000007337 -0.000066784 9 1 -0.000087618 -0.000024486 -0.000045199 10 1 0.000016109 0.000000285 0.000020160 11 1 -0.000018319 -0.000024440 0.000029571 12 1 -0.000011300 0.000023225 0.000009415 13 1 0.000006268 0.000021509 0.000038575 14 1 -0.000004976 -0.000021349 0.000001014 15 6 -0.000051754 -0.000132616 0.000170007 16 6 0.000485103 -0.000043788 -0.000429562 17 6 -0.000239768 0.000058483 -0.000764091 18 1 0.000090926 0.000019973 -0.000219788 19 1 0.000146024 0.000031166 0.000029879 20 1 0.000249696 -0.000000082 0.000137831 21 1 0.000223689 -0.000024346 -0.000315092 22 8 -0.000449344 -0.000417286 0.000785437 23 8 0.000078618 0.000526358 0.000802502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802502 RMS 0.000235738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594380 RMS 0.000111982 Search for a saddle point. Step number 5 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00019 0.00031 0.00195 0.00411 Eigenvalues --- 0.01344 0.01440 0.01497 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02830 0.03218 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05186 Eigenvalues --- 0.05191 0.05474 0.07196 0.07206 0.07503 Eigenvalues --- 0.07549 0.07929 0.08524 0.09189 0.09481 Eigenvalues --- 0.09504 0.10037 0.10654 0.10963 0.11804 Eigenvalues --- 0.11872 0.12668 0.14567 0.18627 0.18994 Eigenvalues --- 0.23388 0.25508 0.25891 0.25955 0.28655 Eigenvalues --- 0.29603 0.29900 0.30412 0.31514 0.31907 Eigenvalues --- 0.32032 0.32720 0.33947 0.35266 0.35278 Eigenvalues --- 0.35973 0.36064 0.37397 0.38790 0.39097 Eigenvalues --- 0.41538 0.41666 0.43845 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56190 -0.56174 0.17473 -0.17462 -0.15269 D79 R21 D5 D11 D44 1 0.15195 0.12433 0.11769 -0.11759 -0.11199 RFO step: Lambda0=4.452014028D-09 Lambda=-5.35224725D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06118439 RMS(Int)= 0.02599346 Iteration 2 RMS(Cart)= 0.03489421 RMS(Int)= 0.00354458 Iteration 3 RMS(Cart)= 0.00170375 RMS(Int)= 0.00319872 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00319872 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00319872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66697 0.00019 0.00000 -0.00043 -0.00112 2.66586 R2 2.61316 -0.00006 0.00000 0.00433 0.00398 2.61715 R3 2.05472 0.00001 0.00000 -0.00118 -0.00118 2.05354 R4 2.61467 -0.00025 0.00000 -0.00648 -0.00679 2.60789 R5 2.05461 0.00001 0.00000 -0.00036 -0.00036 2.05425 R6 2.86338 -0.00014 0.00000 -0.00423 -0.00356 2.85982 R7 2.05781 -0.00001 0.00000 -0.00022 -0.00022 2.05759 R8 4.34757 -0.00028 0.00000 0.06761 0.06716 4.41473 R9 2.94403 0.00001 0.00000 -0.00047 0.00136 2.94539 R10 2.07613 0.00002 0.00000 0.00097 0.00097 2.07711 R11 2.07553 -0.00001 0.00000 0.00045 0.00045 2.07597 R12 2.86237 -0.00006 0.00000 0.00282 0.00357 2.86593 R13 2.07636 0.00000 0.00000 -0.00076 -0.00076 2.07560 R14 2.07567 -0.00001 0.00000 -0.00011 -0.00011 2.07556 R15 2.05773 0.00000 0.00000 0.00048 0.00048 2.05821 R16 4.37369 -0.00028 0.00000 -0.10511 -0.10533 4.26836 R17 2.07061 -0.00023 0.00000 -0.00656 -0.00656 2.06405 R18 2.08437 -0.00005 0.00000 0.00856 0.00856 2.09293 R19 2.68861 -0.00002 0.00000 -0.01130 -0.01131 2.67730 R20 2.68683 0.00016 0.00000 0.00231 0.00101 2.68784 R21 2.61216 0.00021 0.00000 0.00167 0.00134 2.61349 R22 2.04274 0.00001 0.00000 0.00310 0.00310 2.04584 R23 2.62413 0.00059 0.00000 0.01821 0.01927 2.64341 R24 2.04330 -0.00002 0.00000 -0.00077 -0.00077 2.04253 R25 2.62752 0.00029 0.00000 -0.00527 -0.00580 2.62172 A1 2.06960 -0.00002 0.00000 -0.00547 -0.00501 2.06459 A2 2.09090 0.00003 0.00000 0.00101 0.00067 2.09157 A3 2.09676 -0.00002 0.00000 0.00185 0.00160 2.09835 A4 2.06792 0.00005 0.00000 0.00530 0.00585 2.07377 A5 2.09133 -0.00001 0.00000 -0.00193 -0.00229 2.08904 A6 2.09749 -0.00004 0.00000 -0.00205 -0.00231 2.09519 A7 2.10291 0.00001 0.00000 0.01185 0.01106 2.11397 A8 2.07667 0.00000 0.00000 0.00249 0.00157 2.07825 A9 1.70792 -0.00003 0.00000 -0.02976 -0.02900 1.67891 A10 2.02303 0.00003 0.00000 0.00329 0.00403 2.02706 A11 1.64406 -0.00005 0.00000 -0.01006 -0.01101 1.63305 A12 1.73617 -0.00003 0.00000 -0.00087 -0.00058 1.73559 A13 1.96893 0.00006 0.00000 0.00029 -0.00019 1.96874 A14 1.88536 -0.00005 0.00000 0.00273 0.00289 1.88825 A15 1.92346 0.00000 0.00000 -0.00066 -0.00052 1.92294 A16 1.90533 -0.00002 0.00000 -0.00111 -0.00109 1.90424 A17 1.93679 -0.00002 0.00000 0.00107 0.00133 1.93812 A18 1.83854 0.00002 0.00000 -0.00247 -0.00254 1.83600 A19 1.96894 0.00001 0.00000 -0.00040 -0.00077 1.96817 A20 1.90488 0.00001 0.00000 0.00247 0.00246 1.90734 A21 1.93723 0.00000 0.00000 -0.00147 -0.00124 1.93599 A22 1.88643 -0.00003 0.00000 -0.00147 -0.00137 1.88505 A23 1.92325 0.00000 0.00000 -0.00137 -0.00125 1.92200 A24 1.83765 0.00001 0.00000 0.00250 0.00245 1.84009 A25 2.10613 -0.00003 0.00000 -0.00573 -0.00641 2.09972 A26 2.07751 0.00001 0.00000 -0.00390 -0.00455 2.07296 A27 1.70180 -0.00004 0.00000 0.00894 0.00968 1.71148 A28 2.02383 0.00004 0.00000 -0.00371 -0.00298 2.02086 A29 1.63844 -0.00005 0.00000 0.02113 0.02022 1.65866 A30 1.73642 0.00003 0.00000 0.00238 0.00259 1.73901 A31 1.92161 0.00023 0.00000 0.00717 0.00691 1.92852 A32 1.91310 -0.00014 0.00000 0.00109 0.00600 1.91911 A33 1.91490 -0.00015 0.00000 -0.01196 -0.00702 1.90788 A34 1.91820 -0.00018 0.00000 0.00515 0.00887 1.92707 A35 1.91826 -0.00017 0.00000 0.00492 0.00875 1.92701 A36 1.87725 0.00042 0.00000 -0.00674 -0.02446 1.85279 A37 1.86445 0.00002 0.00000 0.02337 0.02327 1.88772 A38 1.54158 0.00000 0.00000 0.02694 0.02668 1.56826 A39 1.80257 -0.00014 0.00000 -0.02204 -0.01792 1.78465 A40 2.22093 -0.00003 0.00000 -0.01224 -0.01170 2.20923 A41 1.90642 0.00002 0.00000 -0.01284 -0.01807 1.88834 A42 2.02324 0.00007 0.00000 0.00813 0.01075 2.03398 A43 1.87102 -0.00001 0.00000 -0.02150 -0.02114 1.84988 A44 1.55055 -0.00004 0.00000 -0.03117 -0.03102 1.51952 A45 1.80328 -0.00024 0.00000 -0.03346 -0.03010 1.77318 A46 2.21620 0.00001 0.00000 0.01993 0.01991 2.23611 A47 1.90431 0.00009 0.00000 0.00338 -0.00368 1.90063 A48 2.02070 0.00005 0.00000 0.02564 0.02741 2.04811 A49 1.86356 -0.00029 0.00000 -0.01483 -0.03457 1.82899 A50 1.86414 -0.00025 0.00000 -0.01921 -0.04217 1.82198 D1 0.00224 -0.00003 0.00000 -0.01995 -0.01994 -0.01770 D2 2.89932 -0.00006 0.00000 -0.01420 -0.01449 2.88484 D3 -2.89709 0.00003 0.00000 -0.00818 -0.00791 -2.90500 D4 -0.00001 -0.00001 0.00000 -0.00243 -0.00246 -0.00246 D5 0.58059 -0.00007 0.00000 0.02110 0.02108 0.60167 D6 -2.98553 0.00001 0.00000 -0.01533 -0.01499 -3.00052 D7 -1.14827 0.00001 0.00000 -0.00818 -0.00736 -1.15563 D8 -2.80410 -0.00013 0.00000 0.00916 0.00886 -2.79523 D9 -0.08704 -0.00005 0.00000 -0.02727 -0.02721 -0.11425 D10 1.75022 -0.00004 0.00000 -0.02012 -0.01958 1.73065 D11 -0.58880 0.00011 0.00000 0.03092 0.03103 -0.55777 D12 2.99023 -0.00002 0.00000 -0.01517 -0.01553 2.97471 D13 1.14977 0.00003 0.00000 0.00337 0.00233 1.15210 D14 2.79819 0.00014 0.00000 0.02514 0.02555 2.82374 D15 0.09404 0.00001 0.00000 -0.02095 -0.02101 0.07303 D16 -1.74643 0.00007 0.00000 -0.00242 -0.00315 -1.74958 D17 0.56218 -0.00009 0.00000 -0.04482 -0.04507 0.51710 D18 -1.54545 -0.00007 0.00000 -0.04548 -0.04557 -1.59102 D19 2.73766 -0.00007 0.00000 -0.04371 -0.04387 2.69379 D20 -3.00404 0.00003 0.00000 -0.00036 -0.00047 -3.00451 D21 1.17152 0.00005 0.00000 -0.00102 -0.00096 1.17055 D22 -0.82855 0.00006 0.00000 0.00075 0.00073 -0.82782 D23 -1.21228 -0.00003 0.00000 -0.00591 -0.00608 -1.21836 D24 2.96327 -0.00001 0.00000 -0.00657 -0.00657 2.95670 D25 0.96320 0.00000 0.00000 -0.00480 -0.00487 0.95833 D26 -0.99071 -0.00001 0.00000 -0.01972 -0.01860 -1.00931 D27 3.04841 0.00000 0.00000 -0.02445 -0.02468 3.02373 D28 1.01956 -0.00001 0.00000 -0.03984 -0.04356 0.97600 D29 1.13124 -0.00001 0.00000 -0.01476 -0.01390 1.11733 D30 -1.11283 0.00000 0.00000 -0.01949 -0.01998 -1.13282 D31 3.14151 -0.00002 0.00000 -0.03489 -0.03886 3.10264 D32 -3.10714 0.00001 0.00000 -0.01379 -0.01230 -3.11944 D33 0.93198 0.00001 0.00000 -0.01852 -0.01839 0.91359 D34 -1.09687 0.00000 0.00000 -0.03392 -0.03727 -1.13414 D35 -0.00961 0.00002 0.00000 0.04461 0.04456 0.03495 D36 -2.10684 0.00004 0.00000 0.04502 0.04511 -2.06174 D37 2.15864 0.00003 0.00000 0.04136 0.04139 2.20003 D38 2.08658 -0.00002 0.00000 0.04748 0.04734 2.13392 D39 -0.01065 0.00000 0.00000 0.04789 0.04788 0.03723 D40 -2.02836 -0.00001 0.00000 0.04423 0.04417 -1.98419 D41 -2.17779 -0.00002 0.00000 0.04443 0.04437 -2.13342 D42 2.00816 0.00001 0.00000 0.04485 0.04491 2.05307 D43 -0.00955 -0.00001 0.00000 0.04119 0.04120 0.03165 D44 -0.54576 0.00007 0.00000 -0.03557 -0.03539 -0.58115 D45 3.00794 0.00000 0.00000 -0.00018 -0.00002 3.00793 D46 1.21865 -0.00001 0.00000 -0.01305 -0.01279 1.20586 D47 1.56204 0.00007 0.00000 -0.03373 -0.03374 1.52830 D48 -1.16744 0.00000 0.00000 0.00166 0.00164 -1.16580 D49 -2.95674 -0.00002 0.00000 -0.01121 -0.01114 -2.96787 D50 -2.72166 0.00007 0.00000 -0.03229 -0.03224 -2.75391 D51 0.83204 -0.00001 0.00000 0.00310 0.00313 0.83517 D52 -0.95726 -0.00002 0.00000 -0.00977 -0.00964 -0.96690 D53 0.99741 -0.00001 0.00000 -0.01063 -0.01181 0.98560 D54 -3.04139 -0.00004 0.00000 -0.00910 -0.00855 -3.04994 D55 -1.01225 0.00002 0.00000 0.00414 0.00735 -1.00490 D56 -1.12568 0.00003 0.00000 -0.01036 -0.01116 -1.13684 D57 1.11870 0.00001 0.00000 -0.00883 -0.00790 1.11080 D58 -3.13534 0.00007 0.00000 0.00441 0.00800 -3.12734 D59 3.11308 0.00000 0.00000 -0.01164 -0.01319 3.09990 D60 -0.92572 -0.00003 0.00000 -0.01011 -0.00993 -0.93564 D61 1.10343 0.00003 0.00000 0.00313 0.00597 1.10940 D62 -2.20624 -0.00011 0.00000 -0.31146 -0.30841 -2.51464 D63 1.96276 -0.00018 0.00000 -0.32431 -0.32670 1.63606 D64 -0.12520 -0.00012 0.00000 -0.32916 -0.32761 -0.45281 D65 2.20095 0.00017 0.00000 0.34670 0.34367 2.54463 D66 -1.96686 0.00025 0.00000 0.35108 0.35331 -1.61355 D67 0.12107 0.00017 0.00000 0.35607 0.35430 0.47537 D68 -0.00391 -0.00001 0.00000 0.01764 0.01764 0.01373 D69 1.77496 -0.00006 0.00000 -0.03257 -0.03270 1.74226 D70 -1.94566 0.00023 0.00000 0.06535 0.06380 -1.88185 D71 -1.76751 -0.00002 0.00000 -0.03227 -0.03200 -1.79951 D72 0.01136 -0.00007 0.00000 -0.08248 -0.08234 -0.07097 D73 2.57393 0.00022 0.00000 0.01543 0.01416 2.58809 D74 1.93477 -0.00015 0.00000 -0.00223 -0.00024 1.93453 D75 -2.56955 -0.00021 0.00000 -0.05244 -0.05058 -2.62012 D76 -0.00698 0.00008 0.00000 0.04548 0.04592 0.03894 D77 2.06177 -0.00003 0.00000 0.18837 0.18609 2.24787 D78 0.08240 0.00001 0.00000 0.17772 0.17543 0.25783 D79 -2.56917 -0.00008 0.00000 0.21032 0.21042 -2.35876 D80 -2.05774 -0.00005 0.00000 -0.21013 -0.20694 -2.26469 D81 -0.07143 -0.00013 0.00000 -0.24931 -0.24616 -0.31759 D82 2.56328 0.00010 0.00000 -0.16470 -0.16282 2.40046 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.625787 0.001800 NO RMS Displacement 0.092377 0.001200 NO Predicted change in Energy=-5.281465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263207 1.252221 0.084937 2 6 0 0.278582 2.662847 0.084106 3 6 0 0.598699 3.323929 -1.084221 4 6 0 1.569069 2.726711 -2.080188 5 6 0 1.562652 1.168126 -2.069634 6 6 0 0.550704 0.591941 -1.098033 7 1 0 -0.193205 0.716964 0.913236 8 1 0 -0.168921 3.206726 0.912142 9 1 0 0.460666 4.402702 -1.136628 10 1 0 0.411970 -0.487407 -1.143042 11 1 0 2.557327 0.803273 -1.779976 12 1 0 1.387522 0.769760 -3.078090 13 1 0 2.578533 3.084002 -1.832249 14 1 0 1.365395 3.115255 -3.087351 15 6 0 -3.151785 1.933058 -1.315473 16 6 0 -1.257257 1.255151 -2.278391 17 6 0 -1.283579 2.637882 -2.285916 18 1 0 -3.585390 1.931541 -0.312982 19 1 0 -0.956859 0.611134 -3.095120 20 1 0 -0.958295 3.307160 -3.069825 21 1 0 -3.949996 1.938767 -2.083227 22 8 0 -2.314264 0.802515 -1.481783 23 8 0 -2.313030 3.072196 -1.463509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410710 0.000000 3 C 2.402386 1.380033 0.000000 4 C 2.926972 2.520636 1.513354 0.000000 5 C 2.517499 2.919182 2.558853 1.558634 0.000000 6 C 1.384934 2.400032 2.732445 2.561043 1.516587 7 H 1.086688 2.167141 3.378345 4.013139 3.490572 8 H 2.165893 1.087063 2.142064 3.493575 4.005649 9 H 3.384781 2.133177 1.088830 2.219867 3.542224 10 H 2.134565 3.383457 3.816361 3.542270 2.218881 11 H 2.990392 3.482169 3.267110 2.183207 1.098362 12 H 3.391400 3.848767 3.334897 2.204183 1.098340 13 H 3.520193 3.023171 2.129989 1.099158 2.181501 14 H 3.840459 3.382895 2.154971 1.098557 2.205895 15 C 3.753246 3.776086 4.006760 4.847798 4.835266 16 C 2.810185 3.149889 3.024972 3.192631 2.828964 17 C 3.151752 2.838656 2.336172 2.861436 3.210605 18 H 3.928297 3.952565 4.476623 5.506702 5.492810 19 H 3.465879 3.980367 3.717894 3.447618 2.776652 20 H 3.958203 3.448519 2.523318 2.775585 3.454131 21 H 4.787835 4.806505 4.858736 5.575029 5.566270 22 O 3.049624 3.554672 3.873104 4.375031 3.938238 23 O 3.513829 3.046167 2.947099 3.945928 4.360480 6 7 8 9 10 6 C 0.000000 7 H 2.148077 0.000000 8 H 3.375762 2.489881 0.000000 9 H 3.812020 4.267805 2.454424 0.000000 10 H 1.089158 2.458663 4.267064 4.890356 0.000000 11 H 2.129846 3.850489 4.522888 4.214946 2.583428 12 H 2.156968 4.293270 4.927806 4.222156 2.505311 13 H 3.295684 4.563232 3.885260 2.590023 4.233671 14 H 3.314849 4.917900 4.284675 2.506267 4.203396 15 C 3.943895 3.898619 3.934714 4.379604 4.311465 16 C 2.258721 3.407102 3.895205 3.763238 2.666805 17 C 2.993582 3.887597 3.434184 2.734564 3.734766 18 H 4.417931 3.806013 3.846985 4.812027 4.745439 19 H 2.502294 4.081824 4.839018 4.496783 2.625089 20 H 3.679329 4.812407 4.060697 2.636459 4.470890 21 H 4.800089 4.958334 4.987634 5.140133 5.079076 22 O 2.898215 3.200364 4.014176 4.558587 3.034962 23 O 3.806076 3.961023 3.202971 3.093621 4.494341 11 12 13 14 15 11 H 0.000000 12 H 1.747761 0.000000 13 H 2.281426 2.885540 0.000000 14 H 2.911218 2.345618 1.745841 0.000000 15 C 5.838334 5.006535 5.867561 4.994203 0.000000 16 C 3.873457 2.805348 4.272824 3.315525 2.230696 17 C 4.286528 3.354430 3.914172 2.808425 2.220074 18 H 6.415453 5.807359 6.452154 5.797291 1.092247 19 H 3.757130 2.349803 4.495433 3.415194 3.119668 20 H 4.504748 3.455622 3.753738 2.331667 3.126869 21 H 6.612606 5.553866 6.632967 5.535863 1.107529 22 O 4.880709 4.031437 5.409942 4.633196 1.416767 23 O 5.382243 4.647814 4.905456 4.021136 1.422343 16 17 18 19 20 16 C 0.000000 17 C 1.383001 0.000000 18 H 3.120984 3.112832 0.000000 19 H 1.082609 2.206641 4.048820 0.000000 20 H 2.219569 1.080860 4.048968 2.696145 0.000000 21 H 2.785006 2.763987 1.807417 3.427157 3.434553 22 O 1.398831 2.253333 2.063143 2.117080 3.260947 23 O 2.253961 1.387354 2.060026 3.249336 2.114419 21 22 23 21 H 0.000000 22 O 2.080486 0.000000 23 O 2.085275 2.269755 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818076 0.672108 1.478772 2 6 0 -0.847340 -0.737951 1.447453 3 6 0 -1.147026 -1.370846 0.258284 4 6 0 -2.088313 -0.742702 -0.746532 5 6 0 -2.066767 0.815162 -0.702537 6 6 0 -1.071783 1.360181 0.303940 7 1 0 -0.375564 1.184988 2.328495 8 1 0 -0.424372 -1.303810 2.273654 9 1 0 -1.018473 -2.449641 0.185996 10 1 0 -0.921412 2.438745 0.285172 11 1 0 -3.064190 1.184086 -0.427872 12 1 0 -1.864586 1.232918 -1.698003 13 1 0 -3.106683 -1.094686 -0.529330 14 1 0 -1.865388 -1.111961 -1.756868 15 6 0 2.621318 -0.014288 0.142251 16 6 0 0.756199 0.703388 -0.848849 17 6 0 0.769047 -0.679072 -0.885313 18 1 0 3.031763 -0.038445 1.154157 19 1 0 0.481018 1.367597 -1.658259 20 1 0 0.455280 -1.328232 -1.690545 21 1 0 3.436868 -0.012030 -0.607078 22 8 0 1.799032 1.128125 -0.018893 23 8 0 1.774992 -1.141302 -0.049148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9673621 0.9966116 0.9245669 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5066912381 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_TSoptafterfeezereoptimize_B3LYP_+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.013275 0.000651 0.005369 Ang= -1.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490058860 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004900 -0.000319476 -0.000560635 2 6 0.000327007 -0.000185499 0.001281808 3 6 -0.000850985 0.000566865 -0.001170652 4 6 0.000551313 -0.000494185 -0.000008935 5 6 -0.000867215 0.000294625 -0.000052649 6 6 0.000657287 0.000100625 0.000592280 7 1 -0.000232953 0.000025164 -0.000056078 8 1 -0.000021251 0.000000953 -0.000014820 9 1 0.000448406 0.000070281 0.000118318 10 1 -0.000237933 0.000087051 -0.000254345 11 1 -0.000012071 0.000032947 0.000135036 12 1 0.000033137 0.000100507 0.000047038 13 1 -0.000167900 0.000007440 0.000019329 14 1 -0.000092995 -0.000116385 0.000110043 15 6 0.001425051 0.001061810 0.002572825 16 6 -0.000850149 -0.001615591 -0.001434694 17 6 0.005188235 0.001422721 0.000200094 18 1 0.000638525 -0.000428928 0.000487090 19 1 0.000329091 -0.000145635 0.000244943 20 1 -0.000278237 -0.000108459 -0.000379302 21 1 0.001976049 0.000337473 0.000108199 22 8 -0.001658002 -0.001953864 -0.000848772 23 8 -0.006309312 0.001259561 -0.001136120 ------------------------------------------------------------------- Cartesian Forces: Max 0.006309312 RMS 0.001243577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003372138 RMS 0.000538254 Search for a saddle point. Step number 6 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00030 0.00159 0.00271 0.00423 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02371 0.02528 0.02830 0.03217 0.03492 Eigenvalues --- 0.03607 0.04080 0.04362 0.04638 0.05185 Eigenvalues --- 0.05188 0.05471 0.07194 0.07203 0.07502 Eigenvalues --- 0.07548 0.07929 0.08523 0.09184 0.09378 Eigenvalues --- 0.09507 0.09992 0.10654 0.10955 0.11801 Eigenvalues --- 0.11869 0.12563 0.14557 0.18552 0.18963 Eigenvalues --- 0.22753 0.25290 0.25516 0.25887 0.28506 Eigenvalues --- 0.28654 0.29879 0.30408 0.31510 0.31812 Eigenvalues --- 0.31910 0.32728 0.33949 0.35262 0.35274 Eigenvalues --- 0.35972 0.36063 0.36967 0.38787 0.39045 Eigenvalues --- 0.41454 0.41529 0.43841 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D79 1 0.56427 0.55959 -0.17561 0.17387 -0.15669 D82 R21 D5 D11 D69 1 0.15355 -0.12361 -0.11776 0.11768 -0.11231 RFO step: Lambda0=9.014831701D-06 Lambda=-1.34067207D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04864601 RMS(Int)= 0.00278626 Iteration 2 RMS(Cart)= 0.00339171 RMS(Int)= 0.00091380 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00091380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66586 0.00042 0.00000 0.00215 0.00192 2.66777 R2 2.61715 -0.00020 0.00000 -0.00400 -0.00413 2.61301 R3 2.05354 0.00004 0.00000 0.00076 0.00076 2.05430 R4 2.60789 0.00107 0.00000 0.00532 0.00523 2.61312 R5 2.05425 0.00000 0.00000 0.00005 0.00005 2.05430 R6 2.85982 0.00010 0.00000 0.00213 0.00231 2.86214 R7 2.05759 0.00001 0.00000 0.00018 0.00018 2.05777 R8 4.41473 -0.00023 0.00000 -0.05421 -0.05436 4.36037 R9 2.94539 -0.00018 0.00000 -0.00272 -0.00218 2.94321 R10 2.07711 -0.00015 0.00000 -0.00087 -0.00087 2.07624 R11 2.07597 -0.00013 0.00000 -0.00033 -0.00033 2.07564 R12 2.86593 -0.00038 0.00000 -0.00402 -0.00378 2.86216 R13 2.07560 0.00001 0.00000 0.00075 0.00075 2.07636 R14 2.07556 -0.00009 0.00000 -0.00026 -0.00026 2.07531 R15 2.05821 -0.00005 0.00000 -0.00051 -0.00051 2.05770 R16 4.26836 -0.00031 0.00000 0.07600 0.07596 4.34433 R17 2.06405 0.00019 0.00000 0.00295 0.00295 2.06700 R18 2.09293 -0.00150 0.00000 -0.00655 -0.00655 2.08638 R19 2.67730 0.00036 0.00000 0.00882 0.00890 2.68620 R20 2.68784 -0.00115 0.00000 -0.00377 -0.00424 2.68360 R21 2.61349 0.00187 0.00000 0.00119 0.00113 2.61462 R22 2.04584 -0.00001 0.00000 -0.00217 -0.00217 2.04366 R23 2.64341 0.00076 0.00000 -0.01064 -0.01021 2.63320 R24 2.04253 0.00012 0.00000 0.00079 0.00079 2.04331 R25 2.62172 0.00337 0.00000 0.01286 0.01259 2.63431 A1 2.06459 0.00024 0.00000 0.00394 0.00407 2.06865 A2 2.09157 -0.00012 0.00000 -0.00141 -0.00150 2.09007 A3 2.09835 -0.00010 0.00000 -0.00125 -0.00132 2.09703 A4 2.07377 -0.00022 0.00000 -0.00450 -0.00433 2.06943 A5 2.08904 0.00013 0.00000 0.00141 0.00128 2.09032 A6 2.09519 0.00008 0.00000 0.00109 0.00099 2.09618 A7 2.11397 -0.00032 0.00000 -0.00571 -0.00596 2.10801 A8 2.07825 0.00012 0.00000 -0.00023 -0.00057 2.07768 A9 1.67891 0.00010 0.00000 0.01787 0.01809 1.69700 A10 2.02706 0.00014 0.00000 -0.00408 -0.00389 2.02317 A11 1.63305 -0.00011 0.00000 0.00609 0.00582 1.63886 A12 1.73559 0.00016 0.00000 0.00193 0.00202 1.73761 A13 1.96874 0.00005 0.00000 0.00062 0.00051 1.96925 A14 1.88825 -0.00005 0.00000 -0.00129 -0.00126 1.88699 A15 1.92294 -0.00003 0.00000 -0.00106 -0.00103 1.92191 A16 1.90424 0.00001 0.00000 0.00140 0.00140 1.90565 A17 1.93812 -0.00002 0.00000 -0.00128 -0.00122 1.93690 A18 1.83600 0.00005 0.00000 0.00172 0.00171 1.83771 A19 1.96817 0.00040 0.00000 0.00146 0.00142 1.96958 A20 1.90734 -0.00015 0.00000 -0.00199 -0.00201 1.90533 A21 1.93599 -0.00014 0.00000 0.00040 0.00044 1.93643 A22 1.88505 -0.00019 0.00000 -0.00080 -0.00078 1.88427 A23 1.92200 -0.00004 0.00000 0.00190 0.00191 1.92391 A24 1.84009 0.00010 0.00000 -0.00124 -0.00125 1.83884 A25 2.09972 -0.00011 0.00000 0.00436 0.00409 2.10381 A26 2.07296 0.00008 0.00000 0.00455 0.00429 2.07725 A27 1.71148 0.00020 0.00000 -0.01059 -0.01034 1.70114 A28 2.02086 0.00010 0.00000 0.00283 0.00297 2.02383 A29 1.65866 -0.00011 0.00000 -0.01125 -0.01150 1.64716 A30 1.73901 -0.00025 0.00000 -0.00443 -0.00437 1.73464 A31 1.92852 0.00106 0.00000 0.00295 0.00283 1.93135 A32 1.91911 -0.00042 0.00000 -0.00786 -0.00665 1.91245 A33 1.90788 0.00004 0.00000 0.00614 0.00742 1.91531 A34 1.92707 -0.00123 0.00000 -0.01226 -0.01111 1.91597 A35 1.92701 -0.00157 0.00000 -0.01387 -0.01266 1.91435 A36 1.85279 0.00215 0.00000 0.02570 0.02073 1.87352 A37 1.88772 -0.00023 0.00000 -0.01824 -0.01831 1.86941 A38 1.56826 0.00015 0.00000 -0.02020 -0.02023 1.54803 A39 1.78465 -0.00025 0.00000 -0.00141 -0.00008 1.78457 A40 2.20923 -0.00010 0.00000 0.01081 0.01071 2.21993 A41 1.88834 0.00031 0.00000 0.01564 0.01404 1.90238 A42 2.03398 -0.00004 0.00000 -0.00323 -0.00287 2.03111 A43 1.84988 0.00003 0.00000 0.01692 0.01707 1.86694 A44 1.51952 0.00035 0.00000 0.02273 0.02286 1.54239 A45 1.77318 0.00056 0.00000 0.01706 0.01783 1.79101 A46 2.23611 -0.00024 0.00000 -0.01322 -0.01353 2.22258 A47 1.90063 -0.00044 0.00000 0.00268 0.00043 1.90107 A48 2.04811 0.00027 0.00000 -0.01715 -0.01682 2.03129 A49 1.82899 -0.00053 0.00000 0.02473 0.01937 1.84836 A50 1.82198 -0.00069 0.00000 0.03433 0.02746 1.84943 D1 -0.01770 0.00016 0.00000 0.01896 0.01896 0.00125 D2 2.88484 0.00008 0.00000 0.00974 0.00965 2.89449 D3 -2.90500 0.00010 0.00000 0.01357 0.01364 -2.89137 D4 -0.00246 0.00002 0.00000 0.00435 0.00433 0.00187 D5 0.60167 -0.00022 0.00000 -0.01774 -0.01777 0.58391 D6 -3.00052 -0.00004 0.00000 0.01139 0.01149 -2.98904 D7 -1.15563 -0.00019 0.00000 0.00107 0.00128 -1.15435 D8 -2.79523 -0.00016 0.00000 -0.01235 -0.01245 -2.80768 D9 -0.11425 0.00002 0.00000 0.01678 0.01681 -0.09744 D10 1.73065 -0.00013 0.00000 0.00646 0.00660 1.73725 D11 -0.55777 -0.00002 0.00000 -0.01908 -0.01905 -0.57682 D12 2.97471 0.00012 0.00000 0.01114 0.01105 2.98576 D13 1.15210 -0.00015 0.00000 -0.00182 -0.00212 1.14998 D14 2.82374 0.00005 0.00000 -0.00987 -0.00976 2.81398 D15 0.07303 0.00020 0.00000 0.02036 0.02035 0.09338 D16 -1.74958 -0.00008 0.00000 0.00740 0.00718 -1.74240 D17 0.51710 0.00001 0.00000 0.01943 0.01936 0.53646 D18 -1.59102 0.00001 0.00000 0.01817 0.01814 -1.57288 D19 2.69379 -0.00001 0.00000 0.01739 0.01735 2.71114 D20 -3.00451 -0.00013 0.00000 -0.00911 -0.00913 -3.01364 D21 1.17055 -0.00014 0.00000 -0.01038 -0.01035 1.16020 D22 -0.82782 -0.00015 0.00000 -0.01115 -0.01114 -0.83896 D23 -1.21836 0.00002 0.00000 -0.00450 -0.00454 -1.22290 D24 2.95670 0.00001 0.00000 -0.00576 -0.00577 2.95094 D25 0.95833 0.00000 0.00000 -0.00654 -0.00656 0.95177 D26 -1.00931 0.00012 0.00000 0.00889 0.00925 -1.00006 D27 3.02373 0.00026 0.00000 0.01258 0.01245 3.03618 D28 0.97600 -0.00012 0.00000 0.02464 0.02350 0.99950 D29 1.11733 -0.00020 0.00000 0.00662 0.00693 1.12426 D30 -1.13282 -0.00007 0.00000 0.01031 0.01013 -1.12269 D31 3.10264 -0.00044 0.00000 0.02237 0.02118 3.12382 D32 -3.11944 -0.00006 0.00000 0.00407 0.00455 -3.11490 D33 0.91359 0.00007 0.00000 0.00775 0.00775 0.92134 D34 -1.13414 -0.00030 0.00000 0.01982 0.01880 -1.11534 D35 0.03495 -0.00008 0.00000 -0.01782 -0.01782 0.01714 D36 -2.06174 0.00001 0.00000 -0.01639 -0.01636 -2.07810 D37 2.20003 0.00006 0.00000 -0.01392 -0.01390 2.18612 D38 2.13392 -0.00011 0.00000 -0.01808 -0.01811 2.11581 D39 0.03723 -0.00002 0.00000 -0.01665 -0.01665 0.02058 D40 -1.98419 0.00003 0.00000 -0.01419 -0.01419 -1.99838 D41 -2.13342 -0.00006 0.00000 -0.01589 -0.01590 -2.14933 D42 2.05307 0.00004 0.00000 -0.01446 -0.01445 2.03862 D43 0.03165 0.00008 0.00000 -0.01200 -0.01199 0.01966 D44 -0.58115 0.00008 0.00000 0.01765 0.01769 -0.56346 D45 3.00793 -0.00009 0.00000 -0.01107 -0.01103 2.99690 D46 1.20586 0.00023 0.00000 -0.00083 -0.00074 1.20512 D47 1.52830 0.00001 0.00000 0.01553 0.01553 1.54383 D48 -1.16580 -0.00016 0.00000 -0.01319 -0.01319 -1.17899 D49 -2.96787 0.00016 0.00000 -0.00295 -0.00290 -2.97078 D50 -2.75391 0.00001 0.00000 0.01461 0.01461 -2.73930 D51 0.83517 -0.00017 0.00000 -0.01411 -0.01411 0.82106 D52 -0.96690 0.00015 0.00000 -0.00387 -0.00382 -0.97072 D53 0.98560 0.00004 0.00000 0.00708 0.00673 0.99233 D54 -3.04994 -0.00006 0.00000 0.00559 0.00584 -3.04410 D55 -1.00490 -0.00009 0.00000 -0.00279 -0.00193 -1.00682 D56 -1.13684 0.00014 0.00000 0.00710 0.00682 -1.13002 D57 1.11080 0.00004 0.00000 0.00561 0.00593 1.11673 D58 -3.12734 0.00001 0.00000 -0.00278 -0.00183 -3.12917 D59 3.09990 0.00012 0.00000 0.00766 0.00720 3.10710 D60 -0.93564 0.00001 0.00000 0.00617 0.00631 -0.92934 D61 1.10940 -0.00002 0.00000 -0.00221 -0.00145 1.10795 D62 -2.51464 -0.00025 0.00000 0.14612 0.14695 -2.36770 D63 1.63606 -0.00049 0.00000 0.15580 0.15502 1.79108 D64 -0.45281 0.00079 0.00000 0.16385 0.16410 -0.28872 D65 2.54463 -0.00063 0.00000 -0.17844 -0.17916 2.36547 D66 -1.61355 -0.00028 0.00000 -0.17966 -0.17897 -1.79251 D67 0.47537 -0.00134 0.00000 -0.18667 -0.18705 0.28832 D68 0.01373 0.00004 0.00000 -0.00897 -0.00898 0.00475 D69 1.74226 0.00043 0.00000 0.03015 0.03001 1.77227 D70 -1.88185 -0.00044 0.00000 -0.03723 -0.03752 -1.91938 D71 -1.79951 0.00008 0.00000 0.02809 0.02835 -1.77116 D72 -0.07097 0.00047 0.00000 0.06722 0.06733 -0.00364 D73 2.58809 -0.00039 0.00000 -0.00016 -0.00020 2.58789 D74 1.93453 -0.00023 0.00000 -0.01183 -0.01127 1.92326 D75 -2.62012 0.00017 0.00000 0.02730 0.02771 -2.59241 D76 0.03894 -0.00070 0.00000 -0.04008 -0.03982 -0.00087 D77 2.24787 -0.00086 0.00000 -0.09287 -0.09327 2.15459 D78 0.25783 -0.00059 0.00000 -0.07780 -0.07807 0.17976 D79 -2.35876 -0.00083 0.00000 -0.11773 -0.11730 -2.47606 D80 -2.26469 0.00141 0.00000 0.11074 0.11151 -2.15317 D81 -0.31759 0.00155 0.00000 0.13823 0.13898 -0.17861 D82 2.40046 0.00066 0.00000 0.07956 0.08013 2.48059 Item Value Threshold Converged? Maximum Force 0.003372 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.315114 0.001800 NO RMS Displacement 0.048386 0.001200 NO Predicted change in Energy=-8.469170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236302 1.244859 0.076468 2 6 0 0.242839 2.656569 0.076790 3 6 0 0.567806 3.316635 -1.094044 4 6 0 1.568031 2.724994 -2.065361 5 6 0 1.571083 1.167547 -2.055832 6 6 0 0.556740 0.583311 -1.094711 7 1 0 -0.233914 0.707372 0.896083 8 1 0 -0.220780 3.198237 0.897408 9 1 0 0.434177 4.396032 -1.146939 10 1 0 0.416165 -0.495168 -1.147595 11 1 0 2.566203 0.810570 -1.756536 12 1 0 1.410649 0.768390 -3.066271 13 1 0 2.567469 3.089702 -1.791054 14 1 0 1.386178 3.111651 -3.077227 15 6 0 -3.126118 1.947351 -1.277921 16 6 0 -1.262331 1.259456 -2.327123 17 6 0 -1.263797 2.643051 -2.325161 18 1 0 -3.418639 1.943857 -0.223958 19 1 0 -0.933401 0.607193 -3.124564 20 1 0 -0.934077 3.300429 -3.117812 21 1 0 -4.017399 1.947897 -1.929517 22 8 0 -2.328704 0.803612 -1.554664 23 8 0 -2.332738 3.092902 -1.551675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411725 0.000000 3 C 2.402551 1.382803 0.000000 4 C 2.924335 2.519847 1.514577 0.000000 5 C 2.516808 2.920530 2.559332 1.557480 0.000000 6 C 1.382747 2.401947 2.733346 2.559624 1.514588 7 H 1.087089 2.167464 3.378108 4.010979 3.490498 8 H 2.167614 1.087088 2.145173 3.493108 4.007007 9 H 3.386115 2.135382 1.088923 2.218444 3.541435 10 H 2.135035 3.385647 3.815194 3.540979 2.218862 11 H 2.996156 3.488096 3.273049 2.180995 1.098760 12 H 3.388646 3.848095 3.330708 2.203382 1.098204 13 H 3.510759 3.013362 2.129782 1.098696 2.181186 14 H 3.840954 3.385580 2.155172 1.098384 2.203855 15 C 3.692389 3.699744 3.943834 4.822844 4.824618 16 C 2.832554 3.161686 3.016930 3.198010 2.847856 17 C 3.158015 2.835402 2.307408 2.844900 3.207210 18 H 3.733290 3.742303 4.305034 5.372878 5.371755 19 H 3.467194 3.978964 3.703743 3.444438 2.780041 20 H 3.974743 3.464848 2.520228 2.774765 3.457284 21 H 4.755230 4.762049 4.857526 5.640865 5.644115 22 O 3.071571 3.564818 3.862282 4.374593 3.948666 23 O 3.558944 3.078292 2.944934 3.951611 4.381893 6 7 8 9 10 6 C 0.000000 7 H 2.145644 0.000000 8 H 3.378005 2.490900 0.000000 9 H 3.815048 4.269250 2.458258 0.000000 10 H 1.088887 2.458724 4.269541 4.891233 0.000000 11 H 2.127816 3.858458 4.528979 4.215766 2.588132 12 H 2.156493 4.290520 4.927116 4.218664 2.503376 13 H 3.287844 4.554553 3.874782 2.583083 4.230064 14 H 3.318258 4.918582 4.288069 2.506383 4.203992 15 C 3.931618 3.824746 3.838980 4.323066 4.304724 16 C 2.298919 3.428045 3.904011 3.756206 2.699507 17 C 3.011792 3.896655 3.432356 2.710030 3.749313 18 H 4.291030 3.595255 3.613480 4.659318 4.637636 19 H 2.518212 4.082269 4.837107 4.487380 2.635324 20 H 3.701108 4.829651 4.079367 2.637576 4.484580 21 H 4.845796 4.882384 4.895832 5.140265 5.122153 22 O 2.930167 3.225456 4.023709 4.550301 3.063795 23 O 3.854342 4.010902 3.235656 3.085089 4.538060 11 12 13 14 15 11 H 0.000000 12 H 1.747138 0.000000 13 H 2.279394 2.890139 0.000000 14 H 2.903731 2.343414 1.746474 0.000000 15 C 5.824420 5.017011 5.829683 4.995389 0.000000 16 C 3.896760 2.816435 4.278380 3.317812 2.246715 17 C 4.283715 3.349068 3.894016 2.794200 2.246987 18 H 6.281041 5.725599 6.293031 5.708866 1.093809 19 H 3.762990 2.350309 4.494129 3.413942 3.164510 20 H 4.506044 3.451321 3.750402 2.328276 3.165606 21 H 6.683356 5.669846 6.684563 5.645370 1.104064 22 O 4.899073 4.033480 5.408752 4.630939 1.421476 23 O 5.408385 4.659432 4.906051 4.019701 1.420099 16 17 18 19 20 16 C 0.000000 17 C 1.383597 0.000000 18 H 3.088911 3.089866 0.000000 19 H 1.081460 2.211996 4.046801 0.000000 20 H 2.213258 1.081276 4.048176 2.693245 0.000000 21 H 2.867480 2.867420 1.807611 3.568847 3.570471 22 O 1.393427 2.260803 2.063709 2.109512 3.259220 23 O 2.260225 1.394017 2.064538 3.257434 2.110002 21 22 23 21 H 0.000000 22 O 2.074028 0.000000 23 O 2.071686 2.289296 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812993 0.703665 1.467614 2 6 0 -0.820295 -0.708040 1.466830 3 6 0 -1.110780 -1.367189 0.286454 4 6 0 -2.081467 -0.774381 -0.713691 5 6 0 -2.083964 0.783062 -0.703250 6 6 0 -1.098232 1.366129 0.287881 7 1 0 -0.366981 1.240375 2.301148 8 1 0 -0.381486 -1.250483 2.300475 9 1 0 -0.976222 -2.446626 0.236846 10 1 0 -0.955572 2.444562 0.239882 11 1 0 -3.087324 1.140403 -0.433342 12 1 0 -1.893446 1.182766 -1.708234 13 1 0 -3.088790 -1.138706 -0.469354 14 1 0 -1.869919 -1.160501 -1.719974 15 6 0 2.587705 0.000158 0.212996 16 6 0 0.756194 0.689749 -0.890526 17 6 0 0.756859 -0.693848 -0.889415 18 1 0 2.848870 0.002826 1.275165 19 1 0 0.451388 1.342697 -1.696942 20 1 0 0.450418 -1.350543 -1.691913 21 1 0 3.497901 -0.000473 -0.411905 22 8 0 1.799455 1.144514 -0.086515 23 8 0 1.802170 -1.144780 -0.084886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9518215 0.9974842 0.9262033 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8525247281 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_TSoptafterfeezereoptimize_B3LYP_+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.010309 -0.001142 -0.004057 Ang= 1.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490574953 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125436 0.000063812 0.000019585 2 6 0.000056457 0.000023314 -0.000284646 3 6 -0.000128277 -0.000139997 0.000156289 4 6 -0.000038631 0.000070803 0.000011986 5 6 0.000062023 -0.000040311 0.000001936 6 6 0.000104894 -0.000004493 0.000114894 7 1 0.000002221 0.000007571 -0.000001662 8 1 0.000004699 -0.000002866 0.000014646 9 1 -0.000030857 -0.000003479 0.000055173 10 1 -0.000024294 -0.000009314 0.000014898 11 1 0.000002209 -0.000008997 -0.000068210 12 1 -0.000046808 -0.000020754 -0.000011651 13 1 0.000006167 0.000009681 0.000028761 14 1 0.000041787 0.000008331 -0.000015590 15 6 0.000211625 -0.000536062 -0.000945689 16 6 -0.000281184 0.000339343 0.000139470 17 6 -0.001229994 -0.000370309 0.000384278 18 1 0.000139242 0.000137345 -0.000103218 19 1 0.000099092 0.000008134 0.000067523 20 1 -0.000014711 -0.000023653 0.000006978 21 1 -0.000451517 -0.000137257 0.000210202 22 8 0.000250352 0.000470513 0.000078060 23 8 0.001390940 0.000158642 0.000125989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390940 RMS 0.000296166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001045689 RMS 0.000139833 Search for a saddle point. Step number 7 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00031 0.00182 0.00334 0.00464 Eigenvalues --- 0.01344 0.01441 0.01498 0.01600 0.02302 Eigenvalues --- 0.02381 0.02529 0.02831 0.03218 0.03503 Eigenvalues --- 0.03609 0.04080 0.04362 0.04642 0.05186 Eigenvalues --- 0.05191 0.05474 0.07196 0.07206 0.07503 Eigenvalues --- 0.07549 0.07939 0.08524 0.09192 0.09452 Eigenvalues --- 0.09531 0.10079 0.10656 0.10965 0.11802 Eigenvalues --- 0.11867 0.12640 0.14565 0.18601 0.18985 Eigenvalues --- 0.23134 0.25511 0.25770 0.25891 0.28656 Eigenvalues --- 0.29199 0.29884 0.30411 0.31512 0.31911 Eigenvalues --- 0.31972 0.32737 0.33959 0.35265 0.35276 Eigenvalues --- 0.35973 0.36065 0.37262 0.38789 0.39082 Eigenvalues --- 0.41535 0.41596 0.43846 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 0.56490 0.55895 0.17472 -0.17413 -0.15716 D82 R21 D5 D11 D44 1 0.15550 -0.12390 -0.11823 0.11701 0.11265 RFO step: Lambda0=6.520238982D-07 Lambda=-2.47883459D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00862942 RMS(Int)= 0.00005250 Iteration 2 RMS(Cart)= 0.00006282 RMS(Int)= 0.00001631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66777 -0.00009 0.00000 -0.00057 -0.00056 2.66721 R2 2.61301 -0.00001 0.00000 -0.00052 -0.00052 2.61249 R3 2.05430 -0.00001 0.00000 0.00003 0.00003 2.05433 R4 2.61312 -0.00025 0.00000 0.00052 0.00052 2.61364 R5 2.05430 0.00001 0.00000 -0.00004 -0.00004 2.05426 R6 2.86214 -0.00001 0.00000 0.00063 0.00063 2.86276 R7 2.05777 0.00000 0.00000 0.00003 0.00003 2.05780 R8 4.36037 -0.00004 0.00000 -0.02040 -0.02040 4.33997 R9 2.94321 0.00001 0.00000 0.00034 0.00034 2.94355 R10 2.07624 0.00002 0.00000 -0.00003 -0.00003 2.07621 R11 2.07564 0.00001 0.00000 -0.00019 -0.00019 2.07545 R12 2.86216 0.00000 0.00000 -0.00036 -0.00037 2.86179 R13 2.07636 -0.00001 0.00000 0.00002 0.00002 2.07638 R14 2.07531 0.00002 0.00000 0.00033 0.00033 2.07564 R15 2.05770 0.00001 0.00000 0.00005 0.00005 2.05775 R16 4.34433 0.00001 0.00000 0.01363 0.01363 4.35796 R17 2.06700 -0.00014 0.00000 -0.00047 -0.00047 2.06653 R18 2.08638 0.00024 0.00000 0.00092 0.00092 2.08730 R19 2.68620 -0.00047 0.00000 -0.00179 -0.00179 2.68441 R20 2.68360 0.00020 0.00000 0.00101 0.00101 2.68461 R21 2.61462 -0.00036 0.00000 -0.00046 -0.00047 2.61415 R22 2.04366 -0.00002 0.00000 -0.00038 -0.00038 2.04328 R23 2.63320 -0.00053 0.00000 -0.00287 -0.00287 2.63032 R24 2.04331 -0.00002 0.00000 0.00046 0.00046 2.04377 R25 2.63431 -0.00105 0.00000 -0.00142 -0.00142 2.63289 A1 2.06865 -0.00004 0.00000 0.00092 0.00091 2.06956 A2 2.09007 0.00001 0.00000 0.00005 0.00006 2.09013 A3 2.09703 0.00003 0.00000 -0.00058 -0.00057 2.09646 A4 2.06943 0.00005 0.00000 -0.00114 -0.00115 2.06828 A5 2.09032 -0.00003 0.00000 0.00011 0.00012 2.09044 A6 2.09618 -0.00002 0.00000 0.00086 0.00087 2.09704 A7 2.10801 0.00004 0.00000 -0.00346 -0.00352 2.10448 A8 2.07768 -0.00002 0.00000 -0.00095 -0.00095 2.07672 A9 1.69700 -0.00004 0.00000 0.00402 0.00405 1.70105 A10 2.02317 -0.00002 0.00000 0.00018 0.00018 2.02336 A11 1.63886 0.00005 0.00000 0.00727 0.00727 1.64613 A12 1.73761 -0.00001 0.00000 -0.00103 -0.00103 1.73658 A13 1.96925 -0.00001 0.00000 0.00006 -0.00002 1.96923 A14 1.88699 0.00000 0.00000 -0.00172 -0.00170 1.88529 A15 1.92191 0.00000 0.00000 0.00104 0.00107 1.92298 A16 1.90565 0.00001 0.00000 0.00005 0.00008 1.90573 A17 1.93690 0.00000 0.00000 -0.00037 -0.00034 1.93655 A18 1.83771 -0.00001 0.00000 0.00095 0.00093 1.83864 A19 1.96958 -0.00007 0.00000 -0.00042 -0.00051 1.96907 A20 1.90533 0.00003 0.00000 -0.00001 0.00002 1.90535 A21 1.93643 0.00003 0.00000 0.00043 0.00046 1.93689 A22 1.88427 0.00003 0.00000 0.00232 0.00234 1.88661 A23 1.92391 0.00001 0.00000 -0.00130 -0.00127 1.92264 A24 1.83884 -0.00002 0.00000 -0.00099 -0.00100 1.83784 A25 2.10381 0.00005 0.00000 0.00363 0.00358 2.10740 A26 2.07725 -0.00001 0.00000 0.00010 0.00009 2.07734 A27 1.70114 -0.00009 0.00000 -0.00434 -0.00432 1.69682 A28 2.02383 -0.00002 0.00000 0.00021 0.00021 2.02404 A29 1.64716 0.00002 0.00000 -0.00574 -0.00574 1.64142 A30 1.73464 0.00003 0.00000 0.00080 0.00080 1.73544 A31 1.93135 -0.00016 0.00000 -0.00173 -0.00173 1.92962 A32 1.91245 -0.00008 0.00000 -0.00082 -0.00082 1.91163 A33 1.91531 -0.00029 0.00000 -0.00291 -0.00291 1.91240 A34 1.91597 0.00018 0.00000 0.00227 0.00227 1.91824 A35 1.91435 0.00039 0.00000 0.00389 0.00389 1.91824 A36 1.87352 -0.00003 0.00000 -0.00067 -0.00068 1.87284 A37 1.86941 0.00006 0.00000 -0.00340 -0.00342 1.86599 A38 1.54803 -0.00002 0.00000 -0.00639 -0.00638 1.54165 A39 1.78457 -0.00014 0.00000 0.00074 0.00076 1.78533 A40 2.21993 0.00003 0.00000 0.00316 0.00312 2.22306 A41 1.90238 0.00000 0.00000 -0.00008 -0.00009 1.90229 A42 2.03111 0.00002 0.00000 0.00218 0.00217 2.03328 A43 1.86694 -0.00002 0.00000 0.00376 0.00374 1.87069 A44 1.54239 0.00004 0.00000 0.00653 0.00655 1.54894 A45 1.79101 -0.00029 0.00000 -0.00433 -0.00432 1.78669 A46 2.22258 -0.00004 0.00000 -0.00386 -0.00389 2.21869 A47 1.90107 0.00024 0.00000 0.00014 0.00014 1.90121 A48 2.03129 -0.00009 0.00000 0.00002 0.00002 2.03131 A49 1.84836 -0.00010 0.00000 -0.00087 -0.00090 1.84746 A50 1.84943 -0.00020 0.00000 -0.00189 -0.00190 1.84753 D1 0.00125 0.00002 0.00000 0.00094 0.00094 0.00219 D2 2.89449 0.00002 0.00000 0.00029 0.00029 2.89478 D3 -2.89137 0.00001 0.00000 -0.00071 -0.00072 -2.89208 D4 0.00187 0.00002 0.00000 -0.00136 -0.00136 0.00051 D5 0.58391 -0.00001 0.00000 -0.00628 -0.00630 0.57760 D6 -2.98904 0.00002 0.00000 0.00405 0.00404 -2.98499 D7 -1.15435 0.00000 0.00000 0.00237 0.00237 -1.15198 D8 -2.80768 -0.00001 0.00000 -0.00453 -0.00455 -2.81223 D9 -0.09744 0.00003 0.00000 0.00580 0.00580 -0.09164 D10 1.73725 0.00001 0.00000 0.00412 0.00413 1.74138 D11 -0.57682 -0.00001 0.00000 -0.00809 -0.00806 -0.58489 D12 2.98576 0.00000 0.00000 0.00324 0.00325 2.98901 D13 1.14998 0.00003 0.00000 0.00227 0.00227 1.15225 D14 2.81398 -0.00001 0.00000 -0.00732 -0.00731 2.80667 D15 0.09338 -0.00001 0.00000 0.00400 0.00400 0.09738 D16 -1.74240 0.00003 0.00000 0.00303 0.00302 -1.73938 D17 0.53646 0.00001 0.00000 0.02124 0.02123 0.55770 D18 -1.57288 0.00000 0.00000 0.02231 0.02231 -1.55057 D19 2.71114 0.00000 0.00000 0.02159 0.02158 2.73272 D20 -3.01364 0.00000 0.00000 0.01002 0.01003 -3.00361 D21 1.16020 -0.00001 0.00000 0.01110 0.01110 1.17131 D22 -0.83896 0.00000 0.00000 0.01038 0.01037 -0.82859 D23 -1.22290 0.00001 0.00000 0.01262 0.01264 -1.21027 D24 2.95094 0.00001 0.00000 0.01370 0.01371 2.96465 D25 0.95177 0.00001 0.00000 0.01298 0.01298 0.96476 D26 -1.00006 -0.00005 0.00000 0.00559 0.00560 -0.99446 D27 3.03618 -0.00002 0.00000 0.00651 0.00650 3.04267 D28 0.99950 0.00009 0.00000 0.00530 0.00529 1.00479 D29 1.12426 0.00000 0.00000 0.00409 0.00409 1.12835 D30 -1.12269 0.00003 0.00000 0.00501 0.00499 -1.11770 D31 3.12382 0.00013 0.00000 0.00380 0.00378 3.12761 D32 -3.11490 -0.00001 0.00000 0.00574 0.00575 -3.10915 D33 0.92134 0.00002 0.00000 0.00666 0.00665 0.92799 D34 -1.11534 0.00012 0.00000 0.00544 0.00544 -1.10990 D35 0.01714 -0.00001 0.00000 -0.02523 -0.02522 -0.00809 D36 -2.07810 -0.00003 0.00000 -0.02787 -0.02787 -2.10597 D37 2.18612 -0.00004 0.00000 -0.02692 -0.02693 2.15920 D38 2.11581 -0.00001 0.00000 -0.02733 -0.02733 2.08848 D39 0.02058 -0.00002 0.00000 -0.02997 -0.02997 -0.00940 D40 -1.99838 -0.00003 0.00000 -0.02902 -0.02904 -2.02742 D41 -2.14933 -0.00001 0.00000 -0.02636 -0.02635 -2.17568 D42 2.03862 -0.00003 0.00000 -0.02900 -0.02899 2.00963 D43 0.01966 -0.00003 0.00000 -0.02805 -0.02805 -0.00839 D44 -0.56346 0.00003 0.00000 0.01966 0.01967 -0.54379 D45 2.99690 -0.00001 0.00000 0.00969 0.00968 3.00659 D46 1.20512 -0.00004 0.00000 0.01172 0.01171 1.21683 D47 1.54383 0.00004 0.00000 0.02097 0.02097 1.56480 D48 -1.17899 0.00000 0.00000 0.01100 0.01099 -1.16800 D49 -2.97078 -0.00003 0.00000 0.01303 0.01301 -2.95776 D50 -2.73930 0.00004 0.00000 0.02040 0.02041 -2.71888 D51 0.82106 0.00000 0.00000 0.01043 0.01043 0.83149 D52 -0.97072 -0.00004 0.00000 0.01246 0.01246 -0.95826 D53 0.99233 -0.00001 0.00000 0.00589 0.00589 0.99821 D54 -3.04410 0.00002 0.00000 0.00612 0.00613 -3.03798 D55 -1.00682 0.00003 0.00000 0.00694 0.00695 -0.99988 D56 -1.13002 -0.00005 0.00000 0.00407 0.00407 -1.12595 D57 1.11673 -0.00002 0.00000 0.00430 0.00431 1.12105 D58 -3.12917 -0.00002 0.00000 0.00512 0.00513 -3.12404 D59 3.10710 -0.00004 0.00000 0.00501 0.00501 3.11210 D60 -0.92934 0.00000 0.00000 0.00524 0.00525 -0.92409 D61 1.10795 0.00000 0.00000 0.00606 0.00607 1.11401 D62 -2.36770 0.00020 0.00000 -0.00671 -0.00671 -2.37441 D63 1.79108 0.00034 0.00000 -0.00549 -0.00549 1.78559 D64 -0.28872 -0.00021 0.00000 -0.01104 -0.01104 -0.29976 D65 2.36547 -0.00001 0.00000 0.00515 0.00515 2.37062 D66 -1.79251 -0.00015 0.00000 0.00364 0.00363 -1.78888 D67 0.28832 0.00027 0.00000 0.00814 0.00814 0.29646 D68 0.00475 0.00001 0.00000 -0.00693 -0.00693 -0.00217 D69 1.77227 0.00004 0.00000 0.00320 0.00317 1.77545 D70 -1.91938 0.00025 0.00000 -0.00380 -0.00381 -1.92319 D71 -1.77116 -0.00002 0.00000 0.00301 0.00303 -1.76813 D72 -0.00364 0.00000 0.00000 0.01313 0.01313 0.00949 D73 2.58789 0.00021 0.00000 0.00613 0.00614 2.59404 D74 1.92326 -0.00012 0.00000 -0.00773 -0.00773 1.91553 D75 -2.59241 -0.00010 0.00000 0.00239 0.00238 -2.59003 D76 -0.00087 0.00011 0.00000 -0.00461 -0.00461 -0.00548 D77 2.15459 0.00010 0.00000 0.00619 0.00617 2.16077 D78 0.17976 0.00010 0.00000 0.00970 0.00970 0.18946 D79 -2.47606 0.00001 0.00000 -0.00019 -0.00018 -2.47625 D80 -2.15317 -0.00015 0.00000 -0.00444 -0.00443 -2.15760 D81 -0.17861 -0.00022 0.00000 -0.00218 -0.00218 -0.18079 D82 2.48059 -0.00003 0.00000 -0.00970 -0.00972 2.47087 Item Value Threshold Converged? Maximum Force 0.001046 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.044268 0.001800 NO RMS Displacement 0.008631 0.001200 NO Predicted change in Energy=-1.224534D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240270 1.244176 0.077270 2 6 0 0.238658 2.655601 0.075482 3 6 0 0.558930 3.314510 -1.097622 4 6 0 1.570051 2.726585 -2.060392 5 6 0 1.568471 1.168929 -2.061752 6 6 0 0.564252 0.581770 -1.092125 7 1 0 -0.225435 0.705152 0.898468 8 1 0 -0.227766 3.195910 0.895382 9 1 0 0.421885 4.393462 -1.151191 10 1 0 0.426082 -0.497103 -1.143828 11 1 0 2.566882 0.806895 -1.779962 12 1 0 1.392593 0.776805 -3.072567 13 1 0 2.566286 3.086462 -1.768663 14 1 0 1.403448 3.120444 -3.071997 15 6 0 -3.125427 1.952366 -1.279836 16 6 0 -1.264927 1.256550 -2.323799 17 6 0 -1.261116 2.639892 -2.325118 18 1 0 -3.421445 1.955149 -0.227104 19 1 0 -0.934696 0.598575 -3.115717 20 1 0 -0.933655 3.290936 -3.124238 21 1 0 -4.016020 1.950594 -1.933191 22 8 0 -2.328096 0.807208 -1.545873 23 8 0 -2.327481 3.095585 -1.552846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411427 0.000000 3 C 2.401708 1.383080 0.000000 4 C 2.921550 2.517857 1.514908 0.000000 5 C 2.518968 2.923418 2.559734 1.557657 0.000000 6 C 1.382473 2.402102 2.732751 2.559180 1.514394 7 H 1.087104 2.167243 3.377626 4.008094 3.492291 8 H 2.167402 1.087069 2.145931 3.491276 4.009958 9 H 3.385278 2.135055 1.088939 2.218876 3.541384 10 H 2.134868 3.385467 3.814207 3.541315 2.218851 11 H 3.008928 3.504428 3.284142 2.181174 1.098771 12 H 3.386408 3.843391 3.321950 2.204004 1.098381 13 H 3.494544 3.000727 2.128797 1.098681 2.181391 14 H 3.845939 3.388132 2.156160 1.098283 2.203688 15 C 3.697457 3.694387 3.932319 4.822468 4.822639 16 C 2.833885 3.158269 3.010841 3.204292 2.846839 17 C 3.158110 2.830628 2.296612 2.844838 3.199947 18 H 3.742497 3.738789 4.295236 5.373182 5.374322 19 H 3.463021 3.973899 3.698639 3.451941 2.775246 20 H 3.977057 3.466436 2.517050 2.778274 3.448540 21 H 4.759936 4.757530 4.846505 5.641146 5.640396 22 O 3.069534 3.554374 3.849989 4.375418 3.947177 23 O 3.560666 3.070848 2.930278 3.947723 4.376007 6 7 8 9 10 6 C 0.000000 7 H 2.145061 0.000000 8 H 3.378047 2.490761 0.000000 9 H 3.814808 4.268930 2.458584 0.000000 10 H 1.088912 2.457817 4.268986 4.890572 0.000000 11 H 2.129396 3.870578 4.546967 4.226089 2.586136 12 H 2.155537 4.288621 4.921610 4.208821 2.505397 13 H 3.277091 4.536290 3.862102 2.586112 4.220525 14 H 3.327012 4.924580 4.290296 2.504703 4.214229 15 C 3.940495 3.835428 3.830720 4.308007 4.316435 16 C 2.306132 3.430392 3.898711 3.749742 2.706869 17 C 3.014649 3.899662 3.427621 2.699186 3.752709 18 H 4.303511 3.611632 3.605419 4.644404 4.653749 19 H 2.518343 4.077756 4.830612 4.483397 2.634496 20 H 3.703079 4.834255 4.082236 2.635520 4.485548 21 H 4.853860 4.892643 4.889019 5.125830 5.132892 22 O 2.936390 3.225895 4.009615 4.536451 3.073818 23 O 3.859229 4.017675 3.226870 3.066729 4.544977 11 12 13 14 15 11 H 0.000000 12 H 1.746621 0.000000 13 H 2.279595 2.900386 0.000000 14 H 2.894036 2.343665 1.747005 0.000000 15 C 5.827917 5.000834 5.824150 5.008688 0.000000 16 C 3.896243 2.802360 4.281932 3.339779 2.243988 17 C 4.279094 3.327454 3.893337 2.808676 2.245208 18 H 6.292051 5.714903 6.285633 5.721094 1.093562 19 H 3.753490 2.334502 4.501223 3.439281 3.162675 20 H 4.497922 3.425633 3.758854 2.343896 3.161874 21 H 6.683272 5.650580 6.681617 5.660040 1.104550 22 O 4.900572 4.021846 5.403666 4.648067 1.420528 23 O 5.407816 4.639531 4.898532 4.028432 1.420635 16 17 18 19 20 16 C 0.000000 17 C 1.383348 0.000000 18 H 3.087837 3.088293 0.000000 19 H 1.081258 2.213272 4.045775 0.000000 20 H 2.211147 1.081518 4.045590 2.692375 0.000000 21 H 2.864050 2.866746 1.806730 3.566635 3.565961 22 O 1.391907 2.259292 2.062118 2.109384 3.256471 23 O 2.259522 1.393267 2.062751 3.258447 2.109545 21 22 23 21 H 0.000000 22 O 2.075195 0.000000 23 O 2.075291 2.288388 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817045 0.709333 1.465201 2 6 0 -0.813218 -0.702085 1.468655 3 6 0 -1.098354 -1.365776 0.289197 4 6 0 -2.082055 -0.783012 -0.704617 5 6 0 -2.082825 0.774630 -0.711663 6 6 0 -1.108023 1.366953 0.284482 7 1 0 -0.376157 1.252101 2.297556 8 1 0 -0.369918 -1.238646 2.303704 9 1 0 -0.958160 -2.444690 0.243591 10 1 0 -0.970068 2.445856 0.232833 11 1 0 -3.089535 1.136048 -0.460248 12 1 0 -1.878334 1.163366 -1.718394 13 1 0 -3.085771 -1.143459 -0.440548 14 1 0 -1.885607 -1.180271 -1.709514 15 6 0 2.587643 0.001735 0.208781 16 6 0 0.757107 0.690702 -0.891194 17 6 0 0.755458 -0.692641 -0.887533 18 1 0 2.853037 0.003263 1.269649 19 1 0 0.448952 1.345253 -1.694762 20 1 0 0.452288 -1.347120 -1.693402 21 1 0 3.496789 0.002593 -0.418503 22 8 0 1.796599 1.144610 -0.084455 23 8 0 1.799696 -1.143776 -0.083022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531123 0.9986337 0.9271136 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0915163379 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_TSoptafterfeezereoptimize_B3LYP_+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001847 -0.000169 -0.000959 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583847 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066250 0.000012547 0.000102039 2 6 -0.000061328 0.000054108 -0.000096910 3 6 0.000141773 -0.000057498 0.000127940 4 6 -0.000129180 0.000034306 -0.000004181 5 6 0.000098728 0.000024293 -0.000009530 6 6 -0.000144689 -0.000078361 -0.000103530 7 1 0.000009908 -0.000002815 0.000000369 8 1 -0.000043181 -0.000007363 -0.000021165 9 1 -0.000044089 -0.000008245 -0.000024570 10 1 0.000066269 -0.000011810 0.000044249 11 1 -0.000020239 -0.000011935 0.000005680 12 1 0.000001341 0.000010286 0.000014412 13 1 0.000006781 0.000000868 -0.000008777 14 1 -0.000008326 0.000001333 -0.000008551 15 6 -0.000056090 0.000133983 0.000118508 16 6 0.000390551 0.000041231 0.000082468 17 6 -0.000185187 0.000052279 -0.000351164 18 1 -0.000021207 0.000017354 0.000028649 19 1 -0.000048715 0.000039744 -0.000073120 20 1 0.000064948 0.000019613 0.000047574 21 1 0.000060395 0.000004795 -0.000031052 22 8 -0.000248201 -0.000119052 0.000056983 23 8 0.000103488 -0.000149663 0.000103679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390551 RMS 0.000097165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289189 RMS 0.000038417 Search for a saddle point. Step number 8 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00025 0.00234 0.00353 0.00469 Eigenvalues --- 0.01344 0.01442 0.01500 0.01600 0.02302 Eigenvalues --- 0.02383 0.02529 0.02833 0.03217 0.03519 Eigenvalues --- 0.03611 0.04081 0.04362 0.04650 0.05186 Eigenvalues --- 0.05191 0.05474 0.07199 0.07205 0.07503 Eigenvalues --- 0.07549 0.07942 0.08524 0.09192 0.09451 Eigenvalues --- 0.09542 0.10097 0.10656 0.10967 0.11803 Eigenvalues --- 0.11868 0.12639 0.14565 0.18600 0.18984 Eigenvalues --- 0.23133 0.25512 0.25766 0.25892 0.28656 Eigenvalues --- 0.29183 0.29884 0.30411 0.31512 0.31911 Eigenvalues --- 0.31970 0.32741 0.33961 0.35265 0.35276 Eigenvalues --- 0.35973 0.36065 0.37271 0.38789 0.39084 Eigenvalues --- 0.41536 0.41596 0.43846 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56565 -0.55805 -0.17537 0.17370 0.15682 D82 R21 D5 D11 D71 1 -0.15521 0.12385 0.11877 -0.11645 -0.11293 RFO step: Lambda0=1.567810153D-10 Lambda=-6.08438228D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265582 RMS(Int)= 0.00000847 Iteration 2 RMS(Cart)= 0.00000664 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66721 0.00002 0.00000 0.00008 0.00007 2.66728 R2 2.61249 0.00006 0.00000 0.00095 0.00095 2.61344 R3 2.05433 0.00000 0.00000 -0.00008 -0.00008 2.05425 R4 2.61364 -0.00007 0.00000 -0.00096 -0.00096 2.61268 R5 2.05426 0.00000 0.00000 0.00007 0.00007 2.05433 R6 2.86276 -0.00006 0.00000 -0.00066 -0.00065 2.86211 R7 2.05780 0.00000 0.00000 -0.00009 -0.00009 2.05771 R8 4.33997 -0.00005 0.00000 0.01275 0.01275 4.35272 R9 2.94355 0.00003 0.00000 -0.00003 -0.00002 2.94352 R10 2.07621 0.00000 0.00000 0.00017 0.00017 2.07638 R11 2.07545 0.00001 0.00000 -0.00006 -0.00006 2.07540 R12 2.86179 0.00004 0.00000 0.00056 0.00056 2.86235 R13 2.07638 -0.00001 0.00000 -0.00018 -0.00018 2.07620 R14 2.07564 -0.00002 0.00000 0.00001 0.00001 2.07564 R15 2.05775 0.00000 0.00000 0.00008 0.00008 2.05783 R16 4.35796 0.00001 0.00000 -0.01290 -0.01290 4.34506 R17 2.06653 0.00003 0.00000 0.00012 0.00012 2.06665 R18 2.08730 -0.00003 0.00000 -0.00017 -0.00017 2.08712 R19 2.68441 0.00008 0.00000 -0.00001 -0.00001 2.68440 R20 2.68461 -0.00006 0.00000 0.00001 0.00001 2.68462 R21 2.61415 -0.00002 0.00000 0.00006 0.00007 2.61422 R22 2.04328 0.00002 0.00000 0.00035 0.00035 2.04363 R23 2.63032 0.00029 0.00000 0.00237 0.00237 2.63270 R24 2.04377 0.00000 0.00000 -0.00034 -0.00034 2.04343 R25 2.63289 -0.00002 0.00000 -0.00112 -0.00111 2.63178 A1 2.06956 -0.00002 0.00000 -0.00069 -0.00069 2.06887 A2 2.09013 0.00001 0.00000 0.00014 0.00014 2.09027 A3 2.09646 0.00000 0.00000 -0.00005 -0.00005 2.09641 A4 2.06828 0.00003 0.00000 0.00071 0.00071 2.06899 A5 2.09044 -0.00001 0.00000 -0.00022 -0.00022 2.09021 A6 2.09704 -0.00001 0.00000 -0.00012 -0.00012 2.09692 A7 2.10448 0.00003 0.00000 0.00056 0.00056 2.10504 A8 2.07672 -0.00001 0.00000 0.00070 0.00070 2.07742 A9 1.70105 0.00000 0.00000 -0.00260 -0.00259 1.69845 A10 2.02336 0.00000 0.00000 0.00090 0.00090 2.02426 A11 1.64613 -0.00001 0.00000 -0.00121 -0.00122 1.64492 A12 1.73658 -0.00003 0.00000 -0.00134 -0.00134 1.73524 A13 1.96923 0.00002 0.00000 0.00019 0.00019 1.96942 A14 1.88529 -0.00001 0.00000 -0.00023 -0.00023 1.88506 A15 1.92298 0.00000 0.00000 0.00044 0.00044 1.92342 A16 1.90573 -0.00001 0.00000 -0.00036 -0.00036 1.90537 A17 1.93655 0.00000 0.00000 0.00008 0.00008 1.93663 A18 1.83864 0.00000 0.00000 -0.00017 -0.00017 1.83847 A19 1.96907 -0.00002 0.00000 -0.00014 -0.00014 1.96894 A20 1.90535 0.00002 0.00000 0.00046 0.00046 1.90581 A21 1.93689 0.00000 0.00000 -0.00015 -0.00015 1.93673 A22 1.88661 0.00000 0.00000 0.00019 0.00019 1.88681 A23 1.92264 0.00000 0.00000 -0.00049 -0.00049 1.92215 A24 1.83784 0.00000 0.00000 0.00018 0.00018 1.83802 A25 2.10740 -0.00002 0.00000 -0.00041 -0.00042 2.10698 A26 2.07734 0.00000 0.00000 -0.00071 -0.00072 2.07662 A27 1.69682 -0.00002 0.00000 0.00221 0.00221 1.69903 A28 2.02404 0.00001 0.00000 -0.00093 -0.00094 2.02310 A29 1.64142 -0.00001 0.00000 0.00117 0.00117 1.64258 A30 1.73544 0.00005 0.00000 0.00165 0.00165 1.73709 A31 1.92962 0.00002 0.00000 0.00041 0.00041 1.93003 A32 1.91163 0.00003 0.00000 0.00085 0.00085 1.91249 A33 1.91240 0.00003 0.00000 -0.00019 -0.00018 1.91221 A34 1.91824 -0.00001 0.00000 -0.00050 -0.00050 1.91774 A35 1.91824 -0.00005 0.00000 -0.00063 -0.00063 1.91761 A36 1.87284 -0.00003 0.00000 0.00005 0.00004 1.87288 A37 1.86599 0.00001 0.00000 0.00341 0.00341 1.86940 A38 1.54165 0.00004 0.00000 0.00451 0.00452 1.54617 A39 1.78533 0.00002 0.00000 0.00193 0.00193 1.78726 A40 2.22306 -0.00004 0.00000 -0.00287 -0.00290 2.22016 A41 1.90229 -0.00003 0.00000 -0.00120 -0.00120 1.90109 A42 2.03328 0.00004 0.00000 -0.00124 -0.00127 2.03201 A43 1.87069 0.00000 0.00000 -0.00339 -0.00339 1.86730 A44 1.54894 -0.00001 0.00000 -0.00366 -0.00365 1.54529 A45 1.78669 -0.00008 0.00000 -0.00282 -0.00282 1.78386 A46 2.21869 0.00003 0.00000 0.00312 0.00309 2.22178 A47 1.90121 -0.00001 0.00000 0.00105 0.00105 1.90225 A48 2.03131 0.00002 0.00000 0.00123 0.00120 2.03252 A49 1.84746 -0.00004 0.00000 0.00055 0.00055 1.84801 A50 1.84753 0.00011 0.00000 0.00015 0.00016 1.84769 D1 0.00219 -0.00004 0.00000 -0.00602 -0.00602 -0.00383 D2 2.89478 -0.00003 0.00000 -0.00441 -0.00441 2.89038 D3 -2.89208 -0.00002 0.00000 -0.00334 -0.00334 -2.89543 D4 0.00051 -0.00001 0.00000 -0.00173 -0.00173 -0.00122 D5 0.57760 0.00001 0.00000 0.00353 0.00353 0.58113 D6 -2.98499 -0.00001 0.00000 -0.00223 -0.00223 -2.98722 D7 -1.15198 0.00004 0.00000 0.00086 0.00086 -1.15111 D8 -2.81223 -0.00001 0.00000 0.00087 0.00087 -2.81136 D9 -0.09164 -0.00003 0.00000 -0.00489 -0.00489 -0.09653 D10 1.74138 0.00002 0.00000 -0.00180 -0.00180 1.73958 D11 -0.58489 0.00004 0.00000 0.00399 0.00399 -0.58090 D12 2.98901 0.00000 0.00000 -0.00189 -0.00189 2.98711 D13 1.15225 0.00003 0.00000 0.00107 0.00107 1.15331 D14 2.80667 0.00003 0.00000 0.00238 0.00239 2.80906 D15 0.09738 -0.00001 0.00000 -0.00350 -0.00350 0.09388 D16 -1.73938 0.00002 0.00000 -0.00054 -0.00054 -1.73991 D17 0.55770 -0.00002 0.00000 0.00044 0.00044 0.55814 D18 -1.55057 -0.00002 0.00000 0.00093 0.00093 -1.54964 D19 2.73272 -0.00001 0.00000 0.00103 0.00103 2.73375 D20 -3.00361 0.00001 0.00000 0.00611 0.00611 -2.99750 D21 1.17131 0.00002 0.00000 0.00660 0.00660 1.17791 D22 -0.82859 0.00002 0.00000 0.00670 0.00670 -0.82189 D23 -1.21027 -0.00002 0.00000 0.00414 0.00414 -1.20612 D24 2.96465 -0.00001 0.00000 0.00463 0.00463 2.96928 D25 0.96476 -0.00001 0.00000 0.00473 0.00473 0.96948 D26 -0.99446 0.00001 0.00000 0.00204 0.00204 -0.99242 D27 3.04267 -0.00002 0.00000 0.00084 0.00084 3.04351 D28 1.00479 -0.00003 0.00000 0.00068 0.00068 1.00547 D29 1.12835 0.00003 0.00000 0.00194 0.00193 1.13028 D30 -1.11770 0.00000 0.00000 0.00073 0.00073 -1.11697 D31 3.12761 -0.00001 0.00000 0.00057 0.00057 3.12818 D32 -3.10915 0.00003 0.00000 0.00236 0.00236 -3.10680 D33 0.92799 0.00000 0.00000 0.00116 0.00115 0.92914 D34 -1.10990 -0.00001 0.00000 0.00100 0.00100 -1.10890 D35 -0.00809 0.00002 0.00000 -0.00246 -0.00246 -0.01055 D36 -2.10597 0.00002 0.00000 -0.00293 -0.00293 -2.10890 D37 2.15920 0.00001 0.00000 -0.00333 -0.00333 2.15586 D38 2.08848 0.00001 0.00000 -0.00288 -0.00288 2.08560 D39 -0.00940 0.00001 0.00000 -0.00335 -0.00335 -0.01275 D40 -2.02742 0.00000 0.00000 -0.00375 -0.00375 -2.03117 D41 -2.17568 0.00001 0.00000 -0.00325 -0.00325 -2.17893 D42 2.00963 0.00001 0.00000 -0.00372 -0.00372 2.00591 D43 -0.00839 0.00000 0.00000 -0.00412 -0.00412 -0.01251 D44 -0.54379 0.00000 0.00000 0.00086 0.00086 -0.54293 D45 3.00659 0.00002 0.00000 0.00641 0.00641 3.01299 D46 1.21683 -0.00003 0.00000 0.00411 0.00411 1.22094 D47 1.56480 0.00001 0.00000 0.00148 0.00149 1.56629 D48 -1.16800 0.00003 0.00000 0.00703 0.00703 -1.16097 D49 -2.95776 -0.00002 0.00000 0.00474 0.00474 -2.95302 D50 -2.71888 0.00001 0.00000 0.00154 0.00154 -2.71734 D51 0.83149 0.00003 0.00000 0.00709 0.00709 0.83858 D52 -0.95826 -0.00002 0.00000 0.00479 0.00479 -0.95347 D53 0.99821 0.00001 0.00000 0.00218 0.00218 1.00040 D54 -3.03798 -0.00002 0.00000 0.00148 0.00148 -3.03649 D55 -0.99988 0.00003 0.00000 0.00139 0.00139 -0.99849 D56 -1.12595 0.00003 0.00000 0.00202 0.00202 -1.12393 D57 1.12105 0.00000 0.00000 0.00132 0.00132 1.12237 D58 -3.12404 0.00005 0.00000 0.00122 0.00122 -3.12281 D59 3.11210 0.00001 0.00000 0.00245 0.00245 3.11455 D60 -0.92409 -0.00002 0.00000 0.00174 0.00175 -0.92234 D61 1.11401 0.00003 0.00000 0.00165 0.00165 1.11566 D62 -2.37441 0.00002 0.00000 0.00284 0.00284 -2.37156 D63 1.78559 -0.00002 0.00000 0.00210 0.00210 1.78769 D64 -0.29976 0.00006 0.00000 0.00312 0.00312 -0.29664 D65 2.37062 0.00005 0.00000 0.00091 0.00091 2.37152 D66 -1.78888 0.00007 0.00000 0.00089 0.00089 -1.78799 D67 0.29646 0.00002 0.00000 -0.00004 -0.00004 0.29642 D68 -0.00217 -0.00002 0.00000 -0.00248 -0.00248 -0.00465 D69 1.77545 -0.00002 0.00000 -0.00874 -0.00876 1.76669 D70 -1.92319 0.00007 0.00000 0.00191 0.00192 -1.92127 D71 -1.76813 -0.00007 0.00000 -0.01006 -0.01004 -1.77818 D72 0.00949 -0.00007 0.00000 -0.01632 -0.01632 -0.00684 D73 2.59404 0.00002 0.00000 -0.00566 -0.00565 2.58839 D74 1.91553 -0.00001 0.00000 0.00083 0.00082 1.91636 D75 -2.59003 -0.00001 0.00000 -0.00544 -0.00545 -2.59549 D76 -0.00548 0.00008 0.00000 0.00522 0.00522 -0.00027 D77 2.16077 -0.00007 0.00000 -0.00081 -0.00081 2.15996 D78 0.18946 -0.00008 0.00000 -0.00508 -0.00508 0.18437 D79 -2.47625 0.00000 0.00000 0.00504 0.00504 -2.47120 D80 -2.15760 -0.00003 0.00000 0.00160 0.00160 -2.15600 D81 -0.18079 -0.00006 0.00000 -0.00313 -0.00313 -0.18392 D82 2.47087 0.00002 0.00000 0.00693 0.00692 2.47779 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.009824 0.001800 NO RMS Displacement 0.002655 0.001200 NO Predicted change in Energy=-3.047662D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240045 1.244894 0.077043 2 6 0 0.237353 2.656356 0.075021 3 6 0 0.561028 3.315942 -1.096168 4 6 0 1.571968 2.727756 -2.058425 5 6 0 1.566808 1.170126 -2.063354 6 6 0 0.561875 0.583130 -1.093903 7 1 0 -0.225358 0.705538 0.898137 8 1 0 -0.231145 3.196248 0.894061 9 1 0 0.421719 4.394493 -1.150977 10 1 0 0.426308 -0.496176 -1.144357 11 1 0 2.564526 0.804710 -1.783855 12 1 0 1.388214 0.780885 -3.074809 13 1 0 2.568657 3.084325 -1.763863 14 1 0 1.408646 3.124378 -3.069453 15 6 0 -3.124709 1.951910 -1.278607 16 6 0 -1.262851 1.253726 -2.321699 17 6 0 -1.262606 2.637093 -2.328637 18 1 0 -3.419463 1.957876 -0.225469 19 1 0 -0.936896 0.595753 -3.115639 20 1 0 -0.931418 3.288301 -3.125839 21 1 0 -4.015752 1.948843 -1.931187 22 8 0 -2.328100 0.805980 -1.543449 23 8 0 -2.327106 3.094367 -1.555790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411466 0.000000 3 C 2.401811 1.382571 0.000000 4 C 2.921151 2.517516 1.514563 0.000000 5 C 2.519363 2.923863 2.559602 1.557646 0.000000 6 C 1.382975 2.402075 2.732813 2.559299 1.514692 7 H 1.087060 2.167328 3.377849 4.007618 3.492582 8 H 2.167331 1.087107 2.145431 3.491113 4.010499 9 H 3.385413 2.134991 1.088892 2.219132 3.541215 10 H 2.134909 3.385416 3.814801 3.541439 2.218526 11 H 3.009970 3.507100 3.285301 2.181436 1.098677 12 H 3.386409 3.842304 3.320507 2.203885 1.098384 13 H 3.492116 2.999938 2.128388 1.098771 2.181182 14 H 3.846885 3.388021 2.156155 1.098253 2.203712 15 C 3.695840 3.692156 3.934276 4.823778 4.820513 16 C 2.830678 3.156302 3.013502 3.205975 2.842657 17 C 3.159664 2.833340 2.303358 2.848867 3.198116 18 H 3.740569 3.735032 4.294970 5.372786 5.372268 19 H 3.464072 3.975581 3.704249 3.457967 2.775921 20 H 3.975713 3.465671 2.519468 2.778583 3.443351 21 H 4.758187 4.755454 4.849035 5.643183 5.638160 22 O 3.068226 3.553151 3.853184 4.378236 3.946291 23 O 3.560472 3.070479 2.932860 3.948395 4.372972 6 7 8 9 10 6 C 0.000000 7 H 2.145447 0.000000 8 H 3.377761 2.490721 0.000000 9 H 3.814367 4.269189 2.458496 0.000000 10 H 1.088956 2.457756 4.268651 4.890676 0.000000 11 H 2.129729 3.871224 4.550436 4.228321 2.583261 12 H 2.155442 4.288775 4.920186 4.206353 2.506550 13 H 3.275973 4.533364 3.862120 2.588728 4.218226 14 H 3.328327 4.925701 4.289932 2.503551 4.216561 15 C 3.936823 3.833784 3.826432 4.308093 4.315191 16 C 2.299305 3.426988 3.896013 3.751371 2.702138 17 C 3.011986 3.901136 3.429628 2.704125 3.751309 18 H 4.300599 3.610145 3.598928 4.642020 4.653674 19 H 2.516721 4.077835 4.830978 4.487333 2.633740 20 H 3.698193 4.833380 4.081476 2.637180 4.482405 21 H 4.849833 4.890600 4.884803 5.126509 5.131191 22 O 2.933207 3.223811 4.006502 4.537948 3.072727 23 O 3.855627 4.018160 3.225709 3.067611 4.543409 11 12 13 14 15 11 H 0.000000 12 H 1.746666 0.000000 13 H 2.279707 2.901356 0.000000 14 H 2.893040 2.343588 1.746938 0.000000 15 C 5.825697 4.996410 5.825140 5.013295 0.000000 16 C 3.890978 2.796229 4.282841 3.345949 2.245444 17 C 4.278008 3.321012 3.898405 2.814577 2.244876 18 H 6.290190 5.711200 6.284355 5.723601 1.093625 19 H 3.751968 2.332825 4.506571 3.449296 3.162337 20 H 4.493414 3.416201 3.761264 2.346476 3.163658 21 H 6.680630 5.645781 6.683694 5.665830 1.104458 22 O 4.898529 4.019537 5.405337 4.654775 1.420522 23 O 5.405794 4.632841 4.900192 4.030871 1.420638 16 17 18 19 20 16 C 0.000000 17 C 1.383384 0.000000 18 H 3.088848 3.088152 0.000000 19 H 1.081441 2.211905 4.046183 0.000000 20 H 2.212687 1.081336 4.046300 2.692573 0.000000 21 H 2.866034 2.865567 1.806963 3.565549 3.568538 22 O 1.393163 2.259374 2.062768 2.109840 3.258312 23 O 2.259915 1.392678 2.062670 3.257128 2.109646 21 22 23 21 H 0.000000 22 O 2.074764 0.000000 23 O 2.074772 2.288421 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815499 0.707653 1.466184 2 6 0 -0.812474 -0.703809 1.467623 3 6 0 -1.102238 -1.366278 0.289203 4 6 0 -2.085229 -0.780661 -0.703108 5 6 0 -2.080233 0.776954 -0.711621 6 6 0 -1.103682 1.366531 0.284892 7 1 0 -0.373984 1.249094 2.299015 8 1 0 -0.367597 -1.241618 2.301077 9 1 0 -0.961202 -2.444921 0.241004 10 1 0 -0.966933 2.445749 0.235767 11 1 0 -3.085641 1.142774 -0.461779 12 1 0 -1.872729 1.163823 -1.718458 13 1 0 -3.089900 -1.136788 -0.436449 14 1 0 -1.892850 -1.179655 -1.708073 15 6 0 2.586953 -0.001714 0.209462 16 6 0 0.755696 0.693484 -0.888361 17 6 0 0.755920 -0.689896 -0.891988 18 1 0 2.851329 -0.005085 1.270645 19 1 0 0.452558 1.349470 -1.692913 20 1 0 0.447900 -1.343096 -1.696812 21 1 0 3.496377 0.000029 -0.417254 22 8 0 1.798058 1.143370 -0.080904 23 8 0 1.797865 -1.145041 -0.087782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529973 0.9988463 0.9273071 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1017573003 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_TSoptafterfeezereoptimize_B3LYP_+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000838 -0.000138 0.000551 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490584638 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004148 -0.000028235 -0.000112305 2 6 -0.000030461 -0.000026269 0.000081730 3 6 -0.000026975 0.000012570 -0.000077460 4 6 0.000046997 0.000011928 0.000008919 5 6 -0.000043622 0.000004781 -0.000007777 6 6 0.000033754 0.000014758 0.000108955 7 1 0.000006450 -0.000005937 0.000009244 8 1 0.000000512 -0.000007136 -0.000005247 9 1 0.000032396 0.000009743 0.000023011 10 1 -0.000034123 0.000007815 -0.000013691 11 1 0.000003221 0.000005462 0.000029130 12 1 0.000027762 -0.000003575 -0.000001556 13 1 -0.000001555 0.000007596 -0.000036159 14 1 -0.000031394 -0.000002070 -0.000004651 15 6 0.000023887 -0.000006172 -0.000110144 16 6 -0.000305985 0.000029402 -0.000034879 17 6 0.000089077 -0.000029016 0.000095453 18 1 0.000005613 -0.000016014 -0.000009231 19 1 0.000046436 -0.000009600 0.000031595 20 1 -0.000047649 -0.000021556 -0.000032099 21 1 -0.000043447 0.000010568 0.000019756 22 8 0.000196789 0.000033228 0.000008019 23 8 0.000048170 0.000007727 0.000029386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305985 RMS 0.000058096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174869 RMS 0.000022310 Search for a saddle point. Step number 9 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00022 0.00342 0.00363 0.00533 Eigenvalues --- 0.01347 0.01443 0.01498 0.01602 0.02303 Eigenvalues --- 0.02388 0.02531 0.02833 0.03217 0.03532 Eigenvalues --- 0.03620 0.04080 0.04362 0.04653 0.05186 Eigenvalues --- 0.05191 0.05475 0.07198 0.07201 0.07504 Eigenvalues --- 0.07547 0.07946 0.08524 0.09194 0.09456 Eigenvalues --- 0.09551 0.10129 0.10657 0.10971 0.11803 Eigenvalues --- 0.11868 0.12643 0.14569 0.18601 0.18985 Eigenvalues --- 0.23150 0.25512 0.25804 0.25893 0.28657 Eigenvalues --- 0.29208 0.29884 0.30411 0.31512 0.31912 Eigenvalues --- 0.31977 0.32748 0.33970 0.35265 0.35276 Eigenvalues --- 0.35974 0.36065 0.37333 0.38790 0.39097 Eigenvalues --- 0.41579 0.41600 0.43847 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56312 -0.56031 0.17532 -0.17375 -0.15663 D79 R21 D5 D11 D44 1 0.15584 0.12382 0.11818 -0.11711 -0.11367 RFO step: Lambda0=1.068927584D-08 Lambda=-4.36493815D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00862807 RMS(Int)= 0.00004318 Iteration 2 RMS(Cart)= 0.00005496 RMS(Int)= 0.00001170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66728 0.00000 0.00000 0.00002 0.00002 2.66731 R2 2.61344 -0.00009 0.00000 -0.00016 -0.00016 2.61329 R3 2.05425 0.00001 0.00000 0.00004 0.00004 2.05428 R4 2.61268 0.00006 0.00000 0.00017 0.00017 2.61285 R5 2.05433 -0.00001 0.00000 -0.00002 -0.00002 2.05432 R6 2.86211 0.00000 0.00000 0.00003 0.00003 2.86214 R7 2.05771 0.00000 0.00000 0.00007 0.00007 2.05778 R8 4.35272 -0.00001 0.00000 0.00074 0.00074 4.35346 R9 2.94352 0.00000 0.00000 -0.00004 -0.00004 2.94348 R10 2.07638 -0.00001 0.00000 -0.00007 -0.00007 2.07630 R11 2.07540 0.00001 0.00000 0.00021 0.00021 2.07561 R12 2.86235 0.00000 0.00000 0.00000 0.00000 2.86235 R13 2.07620 0.00001 0.00000 0.00007 0.00007 2.07627 R14 2.07564 0.00000 0.00000 -0.00019 -0.00019 2.07545 R15 2.05783 0.00000 0.00000 -0.00008 -0.00008 2.05775 R16 4.34506 0.00001 0.00000 0.00046 0.00046 4.34551 R17 2.06665 -0.00001 0.00000 0.00001 0.00001 2.06666 R18 2.08712 0.00002 0.00000 -0.00006 -0.00006 2.08706 R19 2.68440 -0.00001 0.00000 -0.00059 -0.00058 2.68382 R20 2.68462 -0.00001 0.00000 0.00065 0.00066 2.68527 R21 2.61422 -0.00003 0.00000 0.00001 0.00000 2.61422 R22 2.04363 0.00000 0.00000 -0.00008 -0.00008 2.04355 R23 2.63270 -0.00017 0.00000 0.00017 0.00017 2.63287 R24 2.04343 0.00000 0.00000 0.00005 0.00005 2.04348 R25 2.63178 -0.00005 0.00000 -0.00050 -0.00050 2.63128 A1 2.06887 0.00002 0.00000 -0.00025 -0.00027 2.06861 A2 2.09027 -0.00001 0.00000 0.00009 0.00009 2.09036 A3 2.09641 -0.00001 0.00000 0.00058 0.00058 2.09700 A4 2.06899 -0.00002 0.00000 0.00029 0.00028 2.06927 A5 2.09021 0.00001 0.00000 -0.00007 -0.00006 2.09015 A6 2.09692 0.00002 0.00000 -0.00051 -0.00051 2.09641 A7 2.10504 0.00000 0.00000 0.00199 0.00197 2.10701 A8 2.07742 0.00000 0.00000 -0.00040 -0.00040 2.07702 A9 1.69845 -0.00002 0.00000 -0.00081 -0.00080 1.69765 A10 2.02426 -0.00001 0.00000 -0.00086 -0.00084 2.02342 A11 1.64492 0.00001 0.00000 -0.00278 -0.00280 1.64212 A12 1.73524 0.00001 0.00000 0.00190 0.00190 1.73714 A13 1.96942 -0.00002 0.00000 -0.00016 -0.00023 1.96919 A14 1.88506 0.00001 0.00000 0.00122 0.00124 1.88630 A15 1.92342 0.00000 0.00000 -0.00087 -0.00085 1.92258 A16 1.90537 0.00001 0.00000 0.00014 0.00016 1.90553 A17 1.93663 0.00001 0.00000 0.00018 0.00020 1.93683 A18 1.83847 -0.00001 0.00000 -0.00049 -0.00050 1.83798 A19 1.96894 0.00002 0.00000 0.00033 0.00026 1.96920 A20 1.90581 0.00000 0.00000 -0.00028 -0.00026 1.90555 A21 1.93673 -0.00001 0.00000 -0.00017 -0.00015 1.93658 A22 1.88681 -0.00001 0.00000 -0.00133 -0.00131 1.88549 A23 1.92215 0.00000 0.00000 0.00091 0.00093 1.92308 A24 1.83802 0.00000 0.00000 0.00051 0.00050 1.83852 A25 2.10698 0.00001 0.00000 -0.00209 -0.00211 2.10487 A26 2.07662 -0.00001 0.00000 0.00056 0.00056 2.07718 A27 1.69903 0.00000 0.00000 0.00129 0.00129 1.70033 A28 2.02310 0.00000 0.00000 0.00080 0.00082 2.02392 A29 1.64258 0.00000 0.00000 0.00255 0.00253 1.64512 A30 1.73709 -0.00001 0.00000 -0.00217 -0.00216 1.73493 A31 1.93003 -0.00002 0.00000 -0.00007 -0.00007 1.92996 A32 1.91249 -0.00003 0.00000 0.00044 0.00044 1.91293 A33 1.91221 -0.00001 0.00000 -0.00045 -0.00045 1.91176 A34 1.91774 0.00003 0.00000 -0.00020 -0.00020 1.91754 A35 1.91761 0.00002 0.00000 0.00006 0.00006 1.91767 A36 1.87288 0.00000 0.00000 0.00023 0.00023 1.87311 A37 1.86940 -0.00001 0.00000 0.00007 0.00005 1.86945 A38 1.54617 0.00000 0.00000 0.00085 0.00086 1.54703 A39 1.78726 -0.00005 0.00000 -0.00222 -0.00221 1.78505 A40 2.22016 0.00000 0.00000 0.00041 0.00041 2.22057 A41 1.90109 0.00004 0.00000 0.00043 0.00043 1.90152 A42 2.03201 -0.00001 0.00000 -0.00031 -0.00031 2.03170 A43 1.86730 0.00002 0.00000 -0.00010 -0.00013 1.86717 A44 1.54529 0.00002 0.00000 -0.00167 -0.00166 1.54364 A45 1.78386 -0.00002 0.00000 0.00365 0.00366 1.78752 A46 2.22178 -0.00001 0.00000 -0.00040 -0.00041 2.22138 A47 1.90225 0.00000 0.00000 -0.00023 -0.00023 1.90202 A48 2.03252 0.00000 0.00000 -0.00013 -0.00013 2.03239 A49 1.84801 -0.00001 0.00000 0.00019 0.00017 1.84819 A50 1.84769 -0.00004 0.00000 0.00009 0.00009 1.84777 D1 -0.00383 0.00000 0.00000 0.00579 0.00579 0.00196 D2 2.89038 0.00000 0.00000 0.00442 0.00442 2.89480 D3 -2.89543 0.00000 0.00000 0.00388 0.00388 -2.89155 D4 -0.00122 0.00000 0.00000 0.00251 0.00251 0.00129 D5 0.58113 -0.00001 0.00000 0.00112 0.00111 0.58224 D6 -2.98722 0.00001 0.00000 -0.00061 -0.00061 -2.98784 D7 -1.15111 -0.00001 0.00000 -0.00222 -0.00221 -1.15332 D8 -2.81136 0.00000 0.00000 0.00297 0.00296 -2.80840 D9 -0.09653 0.00001 0.00000 0.00124 0.00123 -0.09530 D10 1.73958 0.00000 0.00000 -0.00037 -0.00036 1.73922 D11 -0.58090 0.00000 0.00000 0.00090 0.00091 -0.57998 D12 2.98711 0.00001 0.00000 -0.00081 -0.00081 2.98630 D13 1.15331 0.00000 0.00000 -0.00244 -0.00245 1.15086 D14 2.80906 0.00000 0.00000 0.00221 0.00222 2.81128 D15 0.09388 0.00001 0.00000 0.00050 0.00050 0.09439 D16 -1.73991 0.00000 0.00000 -0.00113 -0.00114 -1.74106 D17 0.55814 -0.00001 0.00000 -0.01503 -0.01503 0.54311 D18 -1.54964 -0.00001 0.00000 -0.01594 -0.01593 -1.56557 D19 2.73375 -0.00001 0.00000 -0.01557 -0.01558 2.71817 D20 -2.99750 -0.00001 0.00000 -0.01328 -0.01328 -3.01078 D21 1.17791 -0.00002 0.00000 -0.01419 -0.01419 1.16372 D22 -0.82189 -0.00002 0.00000 -0.01383 -0.01384 -0.83572 D23 -1.20612 0.00001 0.00000 -0.01274 -0.01273 -1.21885 D24 2.96928 0.00000 0.00000 -0.01365 -0.01364 2.95565 D25 0.96948 0.00000 0.00000 -0.01329 -0.01328 0.95620 D26 -0.99242 0.00000 0.00000 -0.00909 -0.00910 -1.00152 D27 3.04351 0.00001 0.00000 -0.00803 -0.00802 3.03549 D28 1.00547 0.00000 0.00000 -0.00780 -0.00780 0.99767 D29 1.13028 0.00000 0.00000 -0.00775 -0.00777 1.12252 D30 -1.11697 0.00001 0.00000 -0.00668 -0.00669 -1.12366 D31 3.12818 0.00000 0.00000 -0.00645 -0.00647 3.12171 D32 -3.10680 0.00000 0.00000 -0.00893 -0.00894 -3.11573 D33 0.92914 0.00001 0.00000 -0.00786 -0.00786 0.92127 D34 -1.10890 0.00000 0.00000 -0.00764 -0.00764 -1.11654 D35 -0.01055 0.00000 0.00000 0.02045 0.02045 0.00990 D36 -2.10890 0.00001 0.00000 0.02212 0.02213 -2.08677 D37 2.15586 0.00001 0.00000 0.02177 0.02176 2.17763 D38 2.08560 0.00001 0.00000 0.02198 0.02198 2.10758 D39 -0.01275 0.00001 0.00000 0.02365 0.02365 0.01091 D40 -2.03117 0.00002 0.00000 0.02330 0.02329 -2.00788 D41 -2.17893 0.00001 0.00000 0.02158 0.02159 -2.15734 D42 2.00591 0.00002 0.00000 0.02325 0.02326 2.02917 D43 -0.01251 0.00002 0.00000 0.02290 0.02290 0.01038 D44 -0.54293 0.00000 0.00000 -0.01521 -0.01521 -0.55814 D45 3.01299 -0.00001 0.00000 -0.01350 -0.01351 2.99948 D46 1.22094 0.00000 0.00000 -0.01252 -0.01253 1.20841 D47 1.56629 0.00000 0.00000 -0.01628 -0.01628 1.55001 D48 -1.16097 -0.00001 0.00000 -0.01457 -0.01457 -1.17555 D49 -2.95302 -0.00001 0.00000 -0.01358 -0.01359 -2.96662 D50 -2.71734 0.00000 0.00000 -0.01593 -0.01592 -2.73326 D51 0.83858 -0.00001 0.00000 -0.01422 -0.01421 0.82437 D52 -0.95347 -0.00001 0.00000 -0.01323 -0.01323 -0.96670 D53 1.00040 0.00001 0.00000 -0.00932 -0.00932 0.99108 D54 -3.03649 0.00001 0.00000 -0.00855 -0.00855 -3.04504 D55 -0.99849 0.00000 0.00000 -0.00885 -0.00885 -1.00734 D56 -1.12393 0.00000 0.00000 -0.00789 -0.00787 -1.13180 D57 1.12237 0.00000 0.00000 -0.00712 -0.00710 1.11527 D58 -3.12281 -0.00001 0.00000 -0.00743 -0.00741 -3.13022 D59 3.11455 0.00000 0.00000 -0.00893 -0.00892 3.10563 D60 -0.92234 0.00000 0.00000 -0.00815 -0.00815 -0.93049 D61 1.11566 -0.00001 0.00000 -0.00846 -0.00846 1.10721 D62 -2.37156 -0.00001 0.00000 0.00342 0.00342 -2.36814 D63 1.78769 0.00001 0.00000 0.00335 0.00335 1.79104 D64 -0.29664 -0.00004 0.00000 0.00326 0.00326 -0.29338 D65 2.37152 -0.00002 0.00000 -0.00025 -0.00025 2.37128 D66 -1.78799 -0.00003 0.00000 -0.00059 -0.00059 -1.78857 D67 0.29642 0.00002 0.00000 -0.00066 -0.00066 0.29576 D68 -0.00465 0.00001 0.00000 0.01064 0.01064 0.00599 D69 1.76669 0.00003 0.00000 0.00813 0.00812 1.77482 D70 -1.92127 0.00002 0.00000 0.00660 0.00659 -1.91468 D71 -1.77818 0.00002 0.00000 0.00925 0.00925 -1.76892 D72 -0.00684 0.00004 0.00000 0.00674 0.00674 -0.00009 D73 2.58839 0.00003 0.00000 0.00521 0.00521 2.59360 D74 1.91636 -0.00004 0.00000 0.00831 0.00832 1.92468 D75 -2.59549 -0.00001 0.00000 0.00581 0.00581 -2.58968 D76 -0.00027 -0.00002 0.00000 0.00427 0.00427 0.00401 D77 2.15996 0.00002 0.00000 -0.00533 -0.00535 2.15460 D78 0.18437 0.00004 0.00000 -0.00455 -0.00454 0.17983 D79 -2.47120 -0.00001 0.00000 -0.00559 -0.00559 -2.47679 D80 -2.15600 -0.00001 0.00000 -0.00361 -0.00360 -2.15960 D81 -0.18392 0.00000 0.00000 -0.00211 -0.00212 -0.18604 D82 2.47779 -0.00002 0.00000 -0.00355 -0.00355 2.47424 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.038985 0.001800 NO RMS Displacement 0.008628 0.001200 NO Predicted change in Energy=-2.199945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236433 1.245869 0.076912 2 6 0 0.241602 2.657338 0.075636 3 6 0 0.565275 3.316124 -1.096111 4 6 0 1.568733 2.724931 -2.064359 5 6 0 1.569927 1.167323 -2.057293 6 6 0 0.557731 0.583297 -1.093623 7 1 0 -0.232576 0.708585 0.897337 8 1 0 -0.222462 3.199331 0.895800 9 1 0 0.430861 4.395407 -1.149479 10 1 0 0.417127 -0.495247 -1.145674 11 1 0 2.565872 0.808454 -1.763226 12 1 0 1.404485 0.769772 -3.067641 13 1 0 2.567278 3.087927 -1.784437 14 1 0 1.392191 3.113329 -3.076476 15 6 0 -3.125069 1.946633 -1.278969 16 6 0 -1.261757 1.259353 -2.326639 17 6 0 -1.263999 2.642733 -2.323941 18 1 0 -3.418800 1.943539 -0.225530 19 1 0 -0.931557 0.607190 -3.123553 20 1 0 -0.936057 3.299739 -3.117755 21 1 0 -4.016767 1.948826 -1.930604 22 8 0 -2.328473 0.803685 -1.554864 23 8 0 -2.328253 3.092314 -1.546729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411479 0.000000 3 C 2.402098 1.382662 0.000000 4 C 2.923644 2.519013 1.514577 0.000000 5 C 2.517779 2.921298 2.559403 1.557625 0.000000 6 C 1.382891 2.401823 2.732839 2.559503 1.514691 7 H 1.087079 2.167412 3.377819 4.010239 3.491318 8 H 2.167297 1.087097 2.145199 3.492274 4.007802 9 H 3.385472 2.134856 1.088929 2.218614 3.541486 10 H 2.135147 3.385440 3.814571 3.541148 2.219039 11 H 3.000621 3.493139 3.276559 2.181250 1.098713 12 H 3.388101 3.846478 3.327929 2.203678 1.098281 13 H 3.505801 3.008995 2.129292 1.098733 2.181257 14 H 3.842791 3.386384 2.155635 1.098363 2.203921 15 C 3.691772 3.697910 3.940506 4.822278 4.822458 16 C 2.832280 3.159965 3.013728 3.198185 2.845954 17 C 3.156995 2.832847 2.303750 2.845788 3.206099 18 H 3.733489 3.741491 4.302878 5.372835 5.370779 19 H 3.466278 3.976710 3.699913 3.443569 2.776343 20 H 3.974798 3.463714 2.518197 2.777413 3.457129 21 H 4.755416 4.760326 4.853967 5.640749 5.642513 22 O 3.071964 3.563685 3.859610 4.374813 3.947428 23 O 3.552912 3.070087 2.936947 3.948344 4.377451 6 7 8 9 10 6 C 0.000000 7 H 2.145741 0.000000 8 H 3.377891 2.490767 0.000000 9 H 3.814630 4.268754 2.457762 0.000000 10 H 1.088915 2.458703 4.269262 4.890675 0.000000 11 H 2.128778 3.862626 4.534481 4.219145 2.588071 12 H 2.156041 4.290078 4.925300 4.215746 2.503819 13 H 3.284613 4.548886 3.870237 2.583980 4.227329 14 H 3.321008 4.920758 4.288762 2.506232 4.207205 15 C 3.931419 3.825649 3.837187 4.319479 4.304381 16 C 2.299547 3.428787 3.902276 3.753065 2.700361 17 C 3.012251 3.896331 3.429480 2.706248 3.749856 18 H 4.291462 3.596938 3.612613 4.656740 4.637745 19 H 2.517769 4.082452 4.834999 4.483719 2.635587 20 H 3.702374 4.830107 4.077735 2.634970 4.485770 21 H 4.846776 4.884214 4.893779 5.135885 5.123380 22 O 2.931124 3.227247 4.022457 4.547387 3.064797 23 O 3.850893 4.005931 3.226725 3.077104 4.535257 11 12 13 14 15 11 H 0.000000 12 H 1.746945 0.000000 13 H 2.279573 2.893535 0.000000 14 H 2.900794 2.343606 1.746666 0.000000 15 C 5.823810 5.010111 5.827596 4.999786 0.000000 16 C 3.895060 2.810271 4.277754 3.323090 2.245417 17 C 4.283327 3.343932 3.894605 2.800557 2.245018 18 H 6.282454 5.720088 6.290704 5.713313 1.093628 19 H 3.758059 2.342360 4.493232 3.418005 3.163557 20 H 4.506081 3.446938 3.754459 2.336064 3.162879 21 H 6.682784 5.663302 6.683455 5.650303 1.104427 22 O 4.898781 4.027980 5.407296 4.636066 1.420216 23 O 5.405123 4.651958 4.901302 4.022720 1.420984 16 17 18 19 20 16 C 0.000000 17 C 1.383384 0.000000 18 H 3.087977 3.087940 0.000000 19 H 1.081398 2.212088 4.046078 0.000000 20 H 2.212492 1.081362 4.045771 2.692560 0.000000 21 H 2.867455 2.866000 1.806896 3.569543 3.567221 22 O 1.393252 2.259797 2.062816 2.109685 3.257566 23 O 2.259518 1.392415 2.062655 3.257757 2.109351 21 22 23 21 H 0.000000 22 O 2.074335 0.000000 23 O 2.075092 2.288644 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811944 0.698845 1.470028 2 6 0 -0.818037 -0.712608 1.463970 3 6 0 -1.107926 -1.367318 0.281146 4 6 0 -2.082381 -0.772191 -0.713944 5 6 0 -2.082718 0.785386 -0.701804 6 6 0 -1.098593 1.365480 0.292820 7 1 0 -0.366641 1.233087 2.305510 8 1 0 -0.378404 -1.257633 2.295506 9 1 0 -0.972752 -2.446525 0.228170 10 1 0 -0.955799 2.444078 0.248422 11 1 0 -3.086553 1.144068 -0.435663 12 1 0 -1.887675 1.186100 -1.705601 13 1 0 -3.088896 -1.135322 -0.464387 14 1 0 -1.876728 -1.157425 -1.721765 15 6 0 2.587110 -0.000106 0.210234 16 6 0 0.755541 0.692034 -0.888945 17 6 0 0.756760 -0.691349 -0.890723 18 1 0 2.850065 -0.000675 1.271779 19 1 0 0.449114 1.347049 -1.692985 20 1 0 0.451608 -1.345508 -1.695895 21 1 0 3.497390 -0.000867 -0.415184 22 8 0 1.799659 1.144355 -0.084970 23 8 0 1.797642 -1.144288 -0.084354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527587 0.9985309 0.9270577 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0565066817 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_TSoptafterfeezereoptimize_B3LYP_+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002290 0.000128 0.000468 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584921 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021426 -0.000035942 -0.000080796 2 6 -0.000044887 -0.000007811 0.000031896 3 6 0.000013383 0.000024298 0.000010095 4 6 0.000016972 0.000012773 -0.000004005 5 6 -0.000029755 -0.000016540 -0.000000619 6 6 -0.000012351 0.000031039 0.000056170 7 1 -0.000005655 0.000002097 -0.000000296 8 1 -0.000008346 -0.000001657 -0.000007613 9 1 -0.000007688 0.000003458 0.000005388 10 1 0.000012978 -0.000000191 0.000019663 11 1 0.000003592 -0.000013192 -0.000005618 12 1 -0.000007249 0.000007947 -0.000000935 13 1 -0.000006353 -0.000001560 -0.000004067 14 1 0.000000300 0.000008250 -0.000002762 15 6 -0.000019817 0.000200141 -0.000090491 16 6 -0.000251689 0.000054663 0.000030288 17 6 0.000071459 -0.000061861 -0.000086811 18 1 -0.000001039 -0.000025135 -0.000000999 19 1 -0.000025168 0.000012181 -0.000013188 20 1 0.000041130 -0.000010301 0.000006443 21 1 -0.000054317 0.000034578 0.000015552 22 8 0.000337954 -0.000075968 0.000047133 23 8 -0.000044877 -0.000141267 0.000075575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337954 RMS 0.000066974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170046 RMS 0.000028759 Search for a saddle point. Step number 10 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00062 0.00279 0.00383 0.00529 Eigenvalues --- 0.01345 0.01444 0.01496 0.01602 0.02303 Eigenvalues --- 0.02423 0.02542 0.02835 0.03216 0.03535 Eigenvalues --- 0.03624 0.04080 0.04362 0.04655 0.05186 Eigenvalues --- 0.05192 0.05475 0.07194 0.07206 0.07505 Eigenvalues --- 0.07544 0.07948 0.08525 0.09192 0.09497 Eigenvalues --- 0.09616 0.10148 0.10658 0.10988 0.11803 Eigenvalues --- 0.11868 0.12671 0.14570 0.18604 0.18985 Eigenvalues --- 0.23186 0.25513 0.25823 0.25893 0.28657 Eigenvalues --- 0.29260 0.29885 0.30411 0.31513 0.31913 Eigenvalues --- 0.31985 0.32751 0.33973 0.35265 0.35276 Eigenvalues --- 0.35974 0.36066 0.37364 0.38790 0.39103 Eigenvalues --- 0.41581 0.41603 0.43847 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56278 -0.56105 -0.17473 0.17380 0.15766 D82 R21 D5 D11 D44 1 -0.15643 0.12368 0.11792 -0.11707 -0.11247 RFO step: Lambda0=2.858210486D-08 Lambda=-3.10134129D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00433157 RMS(Int)= 0.00001065 Iteration 2 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66731 0.00000 0.00000 -0.00006 -0.00006 2.66725 R2 2.61329 -0.00007 0.00000 -0.00022 -0.00022 2.61307 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05429 R4 2.61285 0.00002 0.00000 0.00019 0.00019 2.61304 R5 2.05432 0.00000 0.00000 -0.00003 -0.00003 2.05429 R6 2.86214 0.00000 0.00000 0.00012 0.00012 2.86225 R7 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R8 4.35346 -0.00002 0.00000 -0.00435 -0.00435 4.34911 R9 2.94348 0.00002 0.00000 0.00006 0.00006 2.94355 R10 2.07630 -0.00001 0.00000 -0.00002 -0.00002 2.07629 R11 2.07561 0.00000 0.00000 -0.00008 -0.00008 2.07553 R12 2.86235 -0.00001 0.00000 -0.00012 -0.00012 2.86223 R13 2.07627 0.00001 0.00000 0.00002 0.00002 2.07629 R14 2.07545 0.00000 0.00000 0.00008 0.00008 2.07553 R15 2.05775 0.00000 0.00000 0.00002 0.00002 2.05777 R16 4.34551 0.00000 0.00000 0.00265 0.00265 4.34816 R17 2.06666 0.00000 0.00000 -0.00008 -0.00008 2.06658 R18 2.08706 0.00004 0.00000 0.00016 0.00016 2.08723 R19 2.68382 0.00013 0.00000 0.00079 0.00079 2.68461 R20 2.68527 -0.00013 0.00000 -0.00098 -0.00098 2.68429 R21 2.61422 -0.00008 0.00000 -0.00002 -0.00002 2.61420 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04354 R23 2.63287 -0.00017 0.00000 -0.00084 -0.00084 2.63203 R24 2.04348 0.00000 0.00000 0.00006 0.00006 2.04353 R25 2.63128 0.00001 0.00000 0.00083 0.00083 2.63211 A1 2.06861 0.00002 0.00000 0.00036 0.00036 2.06896 A2 2.09036 -0.00001 0.00000 -0.00013 -0.00013 2.09024 A3 2.09700 -0.00001 0.00000 -0.00033 -0.00033 2.09667 A4 2.06927 -0.00002 0.00000 -0.00036 -0.00036 2.06890 A5 2.09015 0.00001 0.00000 0.00011 0.00011 2.09026 A6 2.09641 0.00001 0.00000 0.00029 0.00030 2.09671 A7 2.10701 0.00001 0.00000 -0.00101 -0.00102 2.10599 A8 2.07702 0.00000 0.00000 0.00001 0.00001 2.07703 A9 1.69765 -0.00003 0.00000 0.00088 0.00088 1.69854 A10 2.02342 0.00000 0.00000 0.00025 0.00025 2.02367 A11 1.64212 0.00000 0.00000 0.00178 0.00178 1.64390 A12 1.73714 0.00001 0.00000 -0.00086 -0.00086 1.73628 A13 1.96919 -0.00002 0.00000 0.00004 0.00003 1.96922 A14 1.88630 0.00001 0.00000 -0.00042 -0.00042 1.88588 A15 1.92258 0.00000 0.00000 0.00021 0.00022 1.92280 A16 1.90553 0.00001 0.00000 0.00003 0.00003 1.90557 A17 1.93683 0.00001 0.00000 -0.00014 -0.00013 1.93670 A18 1.83798 0.00000 0.00000 0.00028 0.00028 1.83826 A19 1.96920 0.00000 0.00000 -0.00004 -0.00006 1.96914 A20 1.90555 0.00000 0.00000 0.00006 0.00006 1.90561 A21 1.93658 0.00000 0.00000 0.00008 0.00009 1.93667 A22 1.88549 -0.00001 0.00000 0.00053 0.00054 1.88603 A23 1.92308 0.00000 0.00000 -0.00035 -0.00034 1.92274 A24 1.83852 0.00000 0.00000 -0.00028 -0.00028 1.83824 A25 2.10487 0.00001 0.00000 0.00120 0.00119 2.10606 A26 2.07718 -0.00001 0.00000 -0.00023 -0.00023 2.07696 A27 1.70033 -0.00002 0.00000 -0.00153 -0.00153 1.69880 A28 2.02392 0.00000 0.00000 -0.00021 -0.00021 2.02371 A29 1.64512 0.00001 0.00000 -0.00133 -0.00133 1.64378 A30 1.73493 0.00001 0.00000 0.00111 0.00111 1.73604 A31 1.92996 -0.00002 0.00000 -0.00002 -0.00002 1.92994 A32 1.91293 -0.00003 0.00000 -0.00081 -0.00081 1.91212 A33 1.91176 0.00001 0.00000 0.00056 0.00056 1.91232 A34 1.91754 0.00007 0.00000 0.00043 0.00043 1.91797 A35 1.91767 0.00002 0.00000 0.00023 0.00023 1.91790 A36 1.87311 -0.00004 0.00000 -0.00040 -0.00040 1.87270 A37 1.86945 -0.00001 0.00000 -0.00099 -0.00099 1.86845 A38 1.54703 0.00003 0.00000 -0.00118 -0.00118 1.54586 A39 1.78505 -0.00008 0.00000 0.00007 0.00008 1.78513 A40 2.22057 -0.00002 0.00000 0.00027 0.00027 2.22083 A41 1.90152 0.00005 0.00000 0.00017 0.00016 1.90169 A42 2.03170 -0.00001 0.00000 0.00078 0.00078 2.03248 A43 1.86717 0.00003 0.00000 0.00112 0.00111 1.86828 A44 1.54364 0.00000 0.00000 0.00203 0.00204 1.54567 A45 1.78752 -0.00005 0.00000 -0.00206 -0.00206 1.78547 A46 2.22138 0.00000 0.00000 -0.00033 -0.00034 2.22104 A47 1.90202 -0.00002 0.00000 -0.00046 -0.00047 1.90156 A48 2.03239 0.00003 0.00000 0.00005 0.00005 2.03244 A49 1.84819 -0.00002 0.00000 -0.00073 -0.00074 1.84744 A50 1.84777 0.00002 0.00000 -0.00021 -0.00021 1.84756 D1 0.00196 -0.00001 0.00000 -0.00199 -0.00199 -0.00003 D2 2.89480 -0.00001 0.00000 -0.00176 -0.00176 2.89304 D3 -2.89155 -0.00001 0.00000 -0.00148 -0.00148 -2.89303 D4 0.00129 0.00000 0.00000 -0.00125 -0.00125 0.00004 D5 0.58224 0.00000 0.00000 -0.00123 -0.00123 0.58101 D6 -2.98784 0.00000 0.00000 0.00071 0.00071 -2.98712 D7 -1.15332 0.00000 0.00000 0.00102 0.00103 -1.15230 D8 -2.80840 -0.00001 0.00000 -0.00171 -0.00171 -2.81011 D9 -0.09530 0.00000 0.00000 0.00023 0.00023 -0.09506 D10 1.73922 -0.00001 0.00000 0.00054 0.00055 1.73976 D11 -0.57998 0.00001 0.00000 -0.00109 -0.00109 -0.58107 D12 2.98630 0.00000 0.00000 0.00086 0.00086 2.98717 D13 1.15086 0.00000 0.00000 0.00134 0.00134 1.15220 D14 2.81128 0.00001 0.00000 -0.00129 -0.00129 2.80999 D15 0.09439 0.00000 0.00000 0.00066 0.00066 0.09505 D16 -1.74106 0.00000 0.00000 0.00114 0.00113 -1.73992 D17 0.54311 -0.00001 0.00000 0.00762 0.00762 0.55073 D18 -1.56557 -0.00001 0.00000 0.00785 0.00785 -1.55772 D19 2.71817 -0.00001 0.00000 0.00763 0.00763 2.72580 D20 -3.01078 0.00001 0.00000 0.00568 0.00568 -3.00510 D21 1.16372 0.00000 0.00000 0.00591 0.00591 1.16963 D22 -0.83572 0.00000 0.00000 0.00569 0.00569 -0.83003 D23 -1.21885 0.00002 0.00000 0.00567 0.00567 -1.21318 D24 2.95565 0.00001 0.00000 0.00590 0.00590 2.96155 D25 0.95620 0.00002 0.00000 0.00569 0.00569 0.96189 D26 -1.00152 0.00001 0.00000 0.00479 0.00479 -0.99673 D27 3.03549 0.00000 0.00000 0.00416 0.00416 3.03964 D28 0.99767 -0.00002 0.00000 0.00380 0.00380 1.00147 D29 1.12252 0.00002 0.00000 0.00424 0.00424 1.12676 D30 -1.12366 0.00001 0.00000 0.00361 0.00361 -1.12005 D31 3.12171 -0.00002 0.00000 0.00325 0.00325 3.12496 D32 -3.11573 0.00002 0.00000 0.00476 0.00476 -3.11097 D33 0.92127 0.00001 0.00000 0.00413 0.00413 0.92540 D34 -1.11654 -0.00001 0.00000 0.00377 0.00377 -1.11277 D35 0.00990 -0.00001 0.00000 -0.01013 -0.01013 -0.00023 D36 -2.08677 0.00000 0.00000 -0.01081 -0.01081 -2.09759 D37 2.17763 0.00000 0.00000 -0.01056 -0.01056 2.16707 D38 2.10758 0.00000 0.00000 -0.01062 -0.01062 2.09696 D39 0.01091 0.00000 0.00000 -0.01130 -0.01130 -0.00039 D40 -2.00788 0.00000 0.00000 -0.01105 -0.01105 -2.01893 D41 -2.15734 0.00000 0.00000 -0.01034 -0.01034 -2.16768 D42 2.02917 0.00000 0.00000 -0.01102 -0.01102 2.01815 D43 0.01038 0.00000 0.00000 -0.01077 -0.01077 -0.00038 D44 -0.55814 0.00001 0.00000 0.00777 0.00777 -0.55038 D45 2.99948 0.00001 0.00000 0.00590 0.00590 3.00538 D46 1.20841 0.00000 0.00000 0.00538 0.00537 1.21379 D47 1.55001 0.00001 0.00000 0.00817 0.00817 1.55819 D48 -1.17555 0.00001 0.00000 0.00631 0.00631 -1.16924 D49 -2.96662 0.00000 0.00000 0.00578 0.00578 -2.96083 D50 -2.73326 0.00001 0.00000 0.00796 0.00796 -2.72530 D51 0.82437 0.00001 0.00000 0.00609 0.00609 0.83046 D52 -0.96670 0.00000 0.00000 0.00557 0.00557 -0.96114 D53 0.99108 0.00002 0.00000 0.00507 0.00506 0.99615 D54 -3.04504 0.00001 0.00000 0.00470 0.00470 -3.04034 D55 -1.00734 0.00000 0.00000 0.00523 0.00523 -1.00212 D56 -1.13180 0.00001 0.00000 0.00437 0.00437 -1.12743 D57 1.11527 0.00000 0.00000 0.00399 0.00400 1.11926 D58 -3.13022 -0.00001 0.00000 0.00452 0.00453 -3.12569 D59 3.10563 0.00001 0.00000 0.00469 0.00469 3.11033 D60 -0.93049 0.00000 0.00000 0.00432 0.00432 -0.92616 D61 1.10721 -0.00001 0.00000 0.00485 0.00486 1.11206 D62 -2.36814 -0.00002 0.00000 -0.00579 -0.00579 -2.37393 D63 1.79104 -0.00001 0.00000 -0.00552 -0.00552 1.78552 D64 -0.29338 -0.00004 0.00000 -0.00580 -0.00580 -0.29918 D65 2.37128 -0.00003 0.00000 0.00258 0.00258 2.37385 D66 -1.78857 -0.00004 0.00000 0.00305 0.00306 -1.78552 D67 0.29576 0.00002 0.00000 0.00347 0.00347 0.29923 D68 0.00599 -0.00001 0.00000 -0.00568 -0.00568 0.00031 D69 1.77482 0.00001 0.00000 -0.00217 -0.00218 1.77264 D70 -1.91468 0.00004 0.00000 -0.00364 -0.00364 -1.91832 D71 -1.76892 -0.00003 0.00000 -0.00340 -0.00339 -1.77232 D72 -0.00009 0.00000 0.00000 0.00011 0.00011 0.00001 D73 2.59360 0.00002 0.00000 -0.00135 -0.00135 2.59224 D74 1.92468 -0.00008 0.00000 -0.00599 -0.00599 1.91868 D75 -2.58968 -0.00006 0.00000 -0.00249 -0.00249 -2.59217 D76 0.00401 -0.00003 0.00000 -0.00395 -0.00395 0.00006 D77 2.15460 0.00001 0.00000 0.00490 0.00489 2.15949 D78 0.17983 0.00004 0.00000 0.00591 0.00591 0.18574 D79 -2.47679 0.00000 0.00000 0.00378 0.00378 -2.47301 D80 -2.15960 -0.00001 0.00000 0.00006 0.00007 -2.15953 D81 -0.18604 -0.00001 0.00000 0.00018 0.00018 -0.18586 D82 2.47424 0.00001 0.00000 -0.00122 -0.00122 2.47302 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.019009 0.001800 NO RMS Displacement 0.004331 0.001200 NO Predicted change in Energy=-1.536410D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238614 1.244923 0.076868 2 6 0 0.239455 2.656369 0.075335 3 6 0 0.562400 3.315539 -1.096516 4 6 0 1.569883 2.726265 -2.061846 5 6 0 1.568824 1.168608 -2.060291 6 6 0 0.560734 0.582749 -1.093533 7 1 0 -0.228411 0.706473 0.897663 8 1 0 -0.226892 3.197180 0.894963 9 1 0 0.425603 4.394496 -1.150332 10 1 0 0.422571 -0.496154 -1.144881 11 1 0 2.565917 0.807187 -1.773284 12 1 0 1.397193 0.774777 -3.071109 13 1 0 2.567369 3.086862 -1.775163 14 1 0 1.399174 3.118340 -3.073501 15 6 0 -3.124981 1.950148 -1.279120 16 6 0 -1.263043 1.256864 -2.323888 17 6 0 -1.262641 2.640238 -2.325284 18 1 0 -3.421658 1.951132 -0.226545 19 1 0 -0.934867 0.601486 -3.118998 20 1 0 -0.934149 3.293993 -3.121592 21 1 0 -4.014932 1.949840 -1.933290 22 8 0 -2.327526 0.805454 -1.547343 23 8 0 -2.326895 3.093680 -1.549530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411447 0.000000 3 C 2.401898 1.382763 0.000000 4 C 2.922455 2.518425 1.514638 0.000000 5 C 2.518478 2.922593 2.559504 1.557658 0.000000 6 C 1.382777 2.401951 2.732792 2.559428 1.514628 7 H 1.087081 2.167306 3.377774 4.009004 3.491864 8 H 2.167322 1.087082 2.145456 3.491830 4.009143 9 H 3.385379 2.134946 1.088925 2.218835 3.541374 10 H 2.134915 3.385389 3.814564 3.541346 2.218853 11 H 3.005165 3.499899 3.280842 2.181332 1.098723 12 H 3.387196 3.844587 3.324359 2.203801 1.098323 13 H 3.499408 3.004804 2.129027 1.098725 2.181304 14 H 3.844661 3.387261 2.155817 1.098322 2.203822 15 C 3.694566 3.694960 3.936295 4.822527 4.822120 16 C 2.831739 3.157908 3.012777 3.202073 2.845478 17 C 3.157690 2.831876 2.301451 2.846049 3.202048 18 H 3.740105 3.740620 4.300137 5.374444 5.374000 19 H 3.464769 3.975592 3.701124 3.450511 2.776861 20 H 3.975450 3.464715 2.518145 2.777689 3.450868 21 H 4.757131 4.757475 4.849463 5.639993 5.639573 22 O 3.068594 3.556453 3.854276 4.375389 3.946712 23 O 3.555968 3.068807 2.932997 3.947448 4.375318 6 7 8 9 10 6 C 0.000000 7 H 2.145441 0.000000 8 H 3.377827 2.490709 0.000000 9 H 3.814564 4.268903 2.458159 0.000000 10 H 1.088925 2.458063 4.268897 4.890654 0.000000 11 H 2.129130 3.866830 4.542179 4.223482 2.586025 12 H 2.155771 4.289336 4.922948 4.211382 2.505097 13 H 3.280516 4.541655 3.866476 2.586017 4.223200 14 H 3.324527 4.923036 4.289407 2.504994 4.211639 15 C 3.935570 3.830826 3.831534 4.312548 4.311327 16 C 2.300949 3.428087 3.898645 3.751465 2.702670 17 C 3.012501 3.898264 3.428258 2.703350 3.751032 18 H 4.299253 3.606916 3.607901 4.650250 4.648725 19 H 2.517872 4.079664 4.832260 4.484801 2.635258 20 H 3.701154 4.831949 4.079497 2.635507 4.484784 21 H 4.848799 4.888557 4.889184 5.129105 5.127954 22 O 2.932163 3.223993 4.012216 4.540767 3.069069 23 O 3.853713 4.011376 3.224325 3.070461 4.539847 11 12 13 14 15 11 H 0.000000 12 H 1.746801 0.000000 13 H 2.279675 2.897330 0.000000 14 H 2.897116 2.343565 1.746812 0.000000 15 C 5.825537 5.004276 5.825893 5.005243 0.000000 16 C 3.894395 2.804925 4.280426 3.333829 2.244771 17 C 4.280495 3.333304 3.895008 2.806006 2.244770 18 H 6.289044 5.718101 6.289400 5.719087 1.093588 19 H 3.756161 2.338980 4.499849 3.432837 3.162379 20 H 4.500289 3.432806 3.757181 2.340420 3.162335 21 H 6.681230 5.653893 6.681655 5.654912 1.104514 22 O 4.898657 4.024467 5.405249 4.644017 1.420635 23 O 5.405343 4.643420 4.899468 4.025753 1.420467 16 17 18 19 20 16 C 0.000000 17 C 1.383374 0.000000 18 H 3.088766 3.088839 0.000000 19 H 1.081397 2.212222 4.046228 0.000000 20 H 2.212328 1.081392 4.046266 2.692508 0.000000 21 H 2.864555 2.864510 1.806919 3.565216 3.565113 22 O 1.392809 2.259559 2.062574 2.109787 3.257696 23 O 2.259492 1.392853 2.062574 3.257606 2.109797 21 22 23 21 H 0.000000 22 O 2.075070 0.000000 23 O 2.074876 2.288227 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813839 0.704932 1.467165 2 6 0 -0.814254 -0.706515 1.466514 3 6 0 -1.103368 -1.366520 0.286328 4 6 0 -2.082984 -0.778148 -0.707804 5 6 0 -2.082390 0.779509 -0.707220 6 6 0 -1.102525 1.366271 0.287604 7 1 0 -0.370629 1.244036 2.300637 8 1 0 -0.371399 -1.246672 2.299494 9 1 0 -0.964796 -2.445472 0.237139 10 1 0 -0.963240 2.445182 0.239536 11 1 0 -3.087382 1.140825 -0.449084 12 1 0 -1.882021 1.172749 -1.712966 13 1 0 -3.088165 -1.138850 -0.449541 14 1 0 -1.883300 -1.170815 -1.713911 15 6 0 2.587359 -0.000183 0.208401 16 6 0 0.755882 0.691902 -0.889645 17 6 0 0.755894 -0.691472 -0.890164 18 1 0 2.853805 -0.000415 1.269033 19 1 0 0.450408 1.346681 -1.694237 20 1 0 0.450492 -1.345826 -1.695123 21 1 0 3.495659 -0.000034 -0.420043 22 8 0 1.797594 1.144111 -0.083257 23 8 0 1.797644 -1.144116 -0.083993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532291 0.9989053 0.9273299 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1210937440 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_TSoptafterfeezereoptimize_B3LYP_+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001709 -0.000128 -0.000450 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586475 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000413 -0.000006487 0.000000276 2 6 -0.000007696 0.000001314 -0.000008863 3 6 0.000003017 0.000000233 0.000010464 4 6 -0.000005635 0.000005941 -0.000001267 5 6 -0.000000340 -0.000000622 -0.000001471 6 6 0.000002193 -0.000001972 0.000006328 7 1 -0.000000111 0.000000216 -0.000000396 8 1 -0.000002960 -0.000001409 -0.000002373 9 1 0.000000449 0.000000560 0.000004212 10 1 0.000005494 -0.000000936 0.000002296 11 1 -0.000002248 -0.000001261 0.000000199 12 1 0.000000872 -0.000000499 -0.000001372 13 1 -0.000000836 0.000003819 -0.000005388 14 1 -0.000004476 -0.000001319 -0.000000154 15 6 0.000006152 -0.000056932 -0.000015873 16 6 -0.000005247 0.000003677 -0.000017249 17 6 -0.000037097 -0.000007358 -0.000008831 18 1 0.000000045 0.000008097 0.000003282 19 1 -0.000001482 0.000000713 -0.000002123 20 1 0.000000548 -0.000007822 -0.000003863 21 1 0.000001171 -0.000010994 0.000000341 22 8 -0.000016640 0.000035701 0.000020722 23 8 0.000065239 0.000037341 0.000021103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065239 RMS 0.000014398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038517 RMS 0.000006885 Search for a saddle point. Step number 11 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 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00061 0.00297 0.00341 0.00537 Eigenvalues --- 0.01344 0.01443 0.01494 0.01602 0.02302 Eigenvalues --- 0.02428 0.02544 0.02830 0.03215 0.03524 Eigenvalues --- 0.03623 0.04080 0.04362 0.04652 0.05183 Eigenvalues --- 0.05191 0.05474 0.07156 0.07204 0.07505 Eigenvalues --- 0.07531 0.07951 0.08525 0.09187 0.09495 Eigenvalues --- 0.09619 0.10159 0.10658 0.10990 0.11803 Eigenvalues --- 0.11868 0.12672 0.14570 0.18603 0.18977 Eigenvalues --- 0.23174 0.25513 0.25825 0.25893 0.28657 Eigenvalues --- 0.29244 0.29884 0.30411 0.31513 0.31913 Eigenvalues --- 0.31983 0.32753 0.33974 0.35265 0.35276 Eigenvalues --- 0.35974 0.36066 0.37351 0.38790 0.39101 Eigenvalues --- 0.41580 0.41603 0.43847 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56251 -0.56103 0.17477 -0.17422 -0.15629 D79 R21 D5 D11 D44 1 0.15584 0.12360 0.11758 -0.11752 -0.11271 RFO step: Lambda0=2.057414999D-09 Lambda=-1.48786742D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055024 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66725 0.00000 0.00000 -0.00001 -0.00001 2.66724 R2 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 2.61304 0.00000 0.00000 0.00001 0.00001 2.61305 R5 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34911 -0.00001 0.00000 -0.00062 -0.00062 4.34850 R9 2.94355 0.00001 0.00000 0.00001 0.00001 2.94355 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R12 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R16 4.34816 0.00000 0.00000 0.00019 0.00019 4.34835 R17 2.06658 0.00000 0.00000 -0.00003 -0.00003 2.06656 R18 2.08723 0.00000 0.00000 0.00002 0.00002 2.08725 R19 2.68461 -0.00004 0.00000 -0.00029 -0.00029 2.68432 R20 2.68429 0.00003 0.00000 0.00021 0.00021 2.68450 R21 2.61420 -0.00001 0.00000 0.00004 0.00004 2.61423 R22 2.04354 0.00000 0.00000 0.00001 0.00001 2.04355 R23 2.63203 0.00000 0.00000 0.00008 0.00008 2.63211 R24 2.04353 0.00000 0.00000 0.00002 0.00002 2.04355 R25 2.63211 -0.00003 0.00000 0.00002 0.00002 2.63213 A1 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06894 A2 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A3 2.09667 0.00000 0.00000 -0.00001 -0.00001 2.09666 A4 2.06890 0.00000 0.00000 0.00002 0.00002 2.06892 A5 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A6 2.09671 0.00000 0.00000 -0.00001 -0.00001 2.09670 A7 2.10599 0.00000 0.00000 -0.00002 -0.00002 2.10597 A8 2.07703 0.00000 0.00000 -0.00005 -0.00005 2.07697 A9 1.69854 -0.00001 0.00000 0.00003 0.00003 1.69856 A10 2.02367 0.00000 0.00000 0.00004 0.00004 2.02372 A11 1.64390 0.00000 0.00000 0.00012 0.00012 1.64402 A12 1.73628 0.00000 0.00000 -0.00008 -0.00008 1.73620 A13 1.96922 0.00000 0.00000 -0.00004 -0.00004 1.96918 A14 1.88588 0.00000 0.00000 0.00003 0.00003 1.88591 A15 1.92280 0.00000 0.00000 -0.00001 -0.00001 1.92278 A16 1.90557 0.00000 0.00000 0.00004 0.00004 1.90561 A17 1.93670 0.00000 0.00000 -0.00003 -0.00003 1.93666 A18 1.83826 0.00000 0.00000 0.00001 0.00001 1.83827 A19 1.96914 0.00000 0.00000 0.00003 0.00003 1.96917 A20 1.90561 0.00000 0.00000 0.00002 0.00002 1.90562 A21 1.93667 0.00000 0.00000 0.00001 0.00001 1.93668 A22 1.88603 0.00000 0.00000 -0.00001 -0.00001 1.88602 A23 1.92274 0.00000 0.00000 -0.00004 -0.00004 1.92271 A24 1.83824 0.00000 0.00000 -0.00002 -0.00002 1.83822 A25 2.10606 0.00000 0.00000 0.00009 0.00009 2.10615 A26 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A27 1.69880 -0.00001 0.00000 -0.00028 -0.00028 1.69852 A28 2.02371 0.00000 0.00000 -0.00006 -0.00006 2.02365 A29 1.64378 0.00000 0.00000 0.00000 0.00000 1.64378 A30 1.73604 0.00000 0.00000 0.00022 0.00022 1.73626 A31 1.92994 0.00000 0.00000 0.00009 0.00009 1.93003 A32 1.91212 0.00000 0.00000 0.00013 0.00013 1.91225 A33 1.91232 -0.00001 0.00000 -0.00015 -0.00015 1.91217 A34 1.91797 -0.00001 0.00000 -0.00004 -0.00004 1.91794 A35 1.91790 0.00001 0.00000 0.00004 0.00004 1.91794 A36 1.87270 0.00001 0.00000 -0.00008 -0.00008 1.87263 A37 1.86845 0.00000 0.00000 -0.00006 -0.00006 1.86839 A38 1.54586 0.00001 0.00000 0.00002 0.00002 1.54588 A39 1.78513 -0.00001 0.00000 -0.00007 -0.00007 1.78506 A40 2.22083 0.00000 0.00000 0.00011 0.00011 2.22094 A41 1.90169 0.00000 0.00000 -0.00015 -0.00015 1.90153 A42 2.03248 0.00000 0.00000 0.00012 0.00012 2.03259 A43 1.86828 0.00000 0.00000 0.00008 0.00008 1.86836 A44 1.54567 0.00001 0.00000 0.00038 0.00038 1.54606 A45 1.78547 -0.00002 0.00000 -0.00059 -0.00059 1.78488 A46 2.22104 -0.00001 0.00000 -0.00017 -0.00017 2.22087 A47 1.90156 0.00001 0.00000 0.00005 0.00005 1.90161 A48 2.03244 0.00000 0.00000 0.00015 0.00015 2.03259 A49 1.84744 0.00000 0.00000 -0.00011 -0.00011 1.84734 A50 1.84756 -0.00002 0.00000 -0.00031 -0.00031 1.84725 D1 -0.00003 0.00000 0.00000 -0.00017 -0.00017 -0.00020 D2 2.89304 0.00000 0.00000 -0.00022 -0.00022 2.89282 D3 -2.89303 0.00000 0.00000 -0.00010 -0.00010 -2.89313 D4 0.00004 0.00000 0.00000 -0.00015 -0.00015 -0.00011 D5 0.58101 0.00000 0.00000 -0.00011 -0.00011 0.58091 D6 -2.98712 0.00000 0.00000 -0.00004 -0.00004 -2.98717 D7 -1.15230 0.00000 0.00000 0.00005 0.00005 -1.15225 D8 -2.81011 0.00000 0.00000 -0.00017 -0.00017 -2.81029 D9 -0.09506 0.00000 0.00000 -0.00011 -0.00011 -0.09518 D10 1.73976 0.00000 0.00000 -0.00002 -0.00002 1.73974 D11 -0.58107 0.00001 0.00000 0.00003 0.00003 -0.58105 D12 2.98717 0.00000 0.00000 0.00009 0.00009 2.98726 D13 1.15220 0.00000 0.00000 0.00019 0.00019 1.15238 D14 2.80999 0.00000 0.00000 0.00007 0.00007 2.81006 D15 0.09505 0.00000 0.00000 0.00014 0.00014 0.09519 D16 -1.73992 0.00000 0.00000 0.00023 0.00023 -1.73969 D17 0.55073 0.00000 0.00000 0.00039 0.00039 0.55112 D18 -1.55772 -0.00001 0.00000 0.00034 0.00034 -1.55739 D19 2.72580 0.00000 0.00000 0.00031 0.00031 2.72611 D20 -3.00510 0.00000 0.00000 0.00030 0.00030 -3.00480 D21 1.16963 0.00000 0.00000 0.00025 0.00025 1.16988 D22 -0.83003 0.00000 0.00000 0.00022 0.00022 -0.82981 D23 -1.21318 0.00000 0.00000 0.00028 0.00028 -1.21290 D24 2.96155 0.00000 0.00000 0.00023 0.00023 2.96178 D25 0.96189 0.00000 0.00000 0.00020 0.00020 0.96209 D26 -0.99673 0.00000 0.00000 0.00055 0.00055 -0.99618 D27 3.03964 0.00000 0.00000 0.00057 0.00057 3.04022 D28 1.00147 0.00000 0.00000 0.00038 0.00038 1.00185 D29 1.12676 0.00000 0.00000 0.00056 0.00056 1.12731 D30 -1.12005 0.00000 0.00000 0.00058 0.00058 -1.11947 D31 3.12496 0.00000 0.00000 0.00039 0.00039 3.12535 D32 -3.11097 0.00000 0.00000 0.00061 0.00061 -3.11036 D33 0.92540 0.00000 0.00000 0.00064 0.00064 0.92604 D34 -1.11277 0.00000 0.00000 0.00045 0.00045 -1.11233 D35 -0.00023 0.00000 0.00000 -0.00061 -0.00061 -0.00084 D36 -2.09759 0.00000 0.00000 -0.00063 -0.00063 -2.09822 D37 2.16707 0.00000 0.00000 -0.00063 -0.00063 2.16644 D38 2.09696 0.00000 0.00000 -0.00057 -0.00057 2.09640 D39 -0.00039 0.00000 0.00000 -0.00059 -0.00059 -0.00098 D40 -2.01893 0.00000 0.00000 -0.00058 -0.00058 -2.01951 D41 -2.16768 0.00000 0.00000 -0.00054 -0.00054 -2.16822 D42 2.01815 0.00000 0.00000 -0.00057 -0.00057 2.01758 D43 -0.00038 0.00000 0.00000 -0.00056 -0.00056 -0.00094 D44 -0.55038 0.00000 0.00000 0.00051 0.00051 -0.54986 D45 3.00538 0.00000 0.00000 0.00044 0.00044 3.00582 D46 1.21379 0.00000 0.00000 0.00020 0.00020 1.21399 D47 1.55819 0.00000 0.00000 0.00055 0.00055 1.55873 D48 -1.16924 0.00000 0.00000 0.00047 0.00047 -1.16877 D49 -2.96083 0.00000 0.00000 0.00024 0.00024 -2.96060 D50 -2.72530 0.00000 0.00000 0.00050 0.00050 -2.72480 D51 0.83046 0.00000 0.00000 0.00042 0.00042 0.83088 D52 -0.96114 0.00000 0.00000 0.00019 0.00019 -0.96095 D53 0.99615 0.00000 0.00000 0.00065 0.00065 0.99679 D54 -3.04034 0.00000 0.00000 0.00075 0.00075 -3.03959 D55 -1.00212 0.00001 0.00000 0.00087 0.00087 -1.00124 D56 -1.12743 0.00000 0.00000 0.00060 0.00060 -1.12683 D57 1.11926 0.00000 0.00000 0.00071 0.00071 1.11997 D58 -3.12569 0.00001 0.00000 0.00083 0.00083 -3.12487 D59 3.11033 0.00000 0.00000 0.00063 0.00063 3.11095 D60 -0.92616 0.00000 0.00000 0.00074 0.00074 -0.92543 D61 1.11206 0.00001 0.00000 0.00085 0.00085 1.11292 D62 -2.37393 0.00000 0.00000 -0.00155 -0.00155 -2.37549 D63 1.78552 0.00000 0.00000 -0.00173 -0.00173 1.78380 D64 -0.29918 -0.00001 0.00000 -0.00171 -0.00171 -0.30089 D65 2.37385 0.00001 0.00000 0.00158 0.00158 2.37543 D66 -1.78552 0.00001 0.00000 0.00162 0.00162 -1.78390 D67 0.29923 0.00001 0.00000 0.00155 0.00155 0.30078 D68 0.00031 0.00000 0.00000 -0.00066 -0.00066 -0.00035 D69 1.77264 0.00001 0.00000 -0.00016 -0.00016 1.77248 D70 -1.91832 0.00002 0.00000 -0.00004 -0.00004 -1.91836 D71 -1.77232 -0.00001 0.00000 -0.00068 -0.00068 -1.77300 D72 0.00001 0.00000 0.00000 -0.00018 -0.00018 -0.00017 D73 2.59224 0.00001 0.00000 -0.00007 -0.00007 2.59218 D74 1.91868 -0.00002 0.00000 -0.00083 -0.00083 1.91785 D75 -2.59217 -0.00001 0.00000 -0.00033 -0.00033 -2.59250 D76 0.00006 0.00001 0.00000 -0.00022 -0.00022 -0.00016 D77 2.15949 -0.00001 0.00000 0.00103 0.00103 2.16053 D78 0.18574 0.00000 0.00000 0.00120 0.00120 0.18693 D79 -2.47301 0.00000 0.00000 0.00105 0.00105 -2.47196 D80 -2.15953 0.00000 0.00000 -0.00064 -0.00064 -2.16017 D81 -0.18586 -0.00001 0.00000 -0.00080 -0.00080 -0.18666 D82 2.47302 0.00000 0.00000 -0.00081 -0.00081 2.47221 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002592 0.001800 NO RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-7.336616D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238876 1.244675 0.076834 2 6 0 0.239267 2.656115 0.075292 3 6 0 0.562122 3.315405 -1.096523 4 6 0 1.569870 2.726434 -2.061748 5 6 0 1.568843 1.168773 -2.060563 6 6 0 0.561126 0.582619 -1.093592 7 1 0 -0.227975 0.706078 0.897627 8 1 0 -0.227378 3.196764 0.894853 9 1 0 0.425045 4.394330 -1.150256 10 1 0 0.423346 -0.496337 -1.144931 11 1 0 2.566047 0.807286 -1.774026 12 1 0 1.396841 0.775167 -3.071408 13 1 0 2.567276 3.087028 -1.774779 14 1 0 1.399337 3.118710 -3.073350 15 6 0 -3.124956 1.950589 -1.279170 16 6 0 -1.263191 1.256606 -2.323400 17 6 0 -1.262507 2.639998 -2.325234 18 1 0 -3.422774 1.952238 -0.226931 19 1 0 -0.935558 0.600817 -3.118400 20 1 0 -0.934075 3.293290 -3.121958 21 1 0 -4.014142 1.950046 -1.934394 22 8 0 -2.327362 0.805847 -1.545971 23 8 0 -2.326333 3.093974 -1.549190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411440 0.000000 3 C 2.401911 1.382768 0.000000 4 C 2.922445 2.518410 1.514630 0.000000 5 C 2.518539 2.922641 2.559471 1.557662 0.000000 6 C 1.382773 2.401930 2.732788 2.559460 1.514630 7 H 1.087078 2.167301 3.377791 4.008989 3.491924 8 H 2.167303 1.087079 2.145452 3.491820 4.009195 9 H 3.385371 2.134918 1.088925 2.218856 3.541349 10 H 2.134915 3.385377 3.814575 3.541374 2.218815 11 H 3.005448 3.500293 3.281065 2.181349 1.098723 12 H 3.387144 3.844432 3.324115 2.203814 1.098325 13 H 3.499168 3.004675 2.129044 1.098725 2.181339 14 H 3.844780 3.387286 2.155798 1.098317 2.203798 15 C 3.694919 3.694635 3.935814 4.822422 4.822194 16 C 2.831514 3.157488 3.012582 3.202357 2.845561 17 C 3.157690 2.831626 2.301125 2.845919 3.201733 18 H 3.741737 3.741300 4.300443 5.375167 5.375152 19 H 3.464588 3.975441 3.701354 3.451366 2.777340 20 H 3.975539 3.464842 2.518231 2.777609 3.450323 21 H 4.757179 4.756980 4.848550 5.639166 5.638797 22 O 3.067840 3.555217 3.853440 4.375282 3.946763 23 O 3.555863 3.068056 2.932083 3.946922 4.374963 6 7 8 9 10 6 C 0.000000 7 H 2.145431 0.000000 8 H 3.377782 2.490688 0.000000 9 H 3.814561 4.268895 2.458107 0.000000 10 H 1.088928 2.458060 4.268859 4.890671 0.000000 11 H 2.129125 3.867109 4.542659 4.223727 2.585800 12 H 2.155748 4.289293 4.922748 4.211123 2.505140 13 H 3.280353 4.541377 3.866403 2.586160 4.222990 14 H 3.324726 4.923170 4.289398 2.504944 4.211879 15 C 3.936113 3.831416 3.830833 4.311728 4.312297 16 C 2.301048 3.427793 3.897984 3.751229 2.702963 17 C 3.012539 3.898350 3.427891 2.702977 3.751241 18 H 4.300979 3.608917 3.608019 4.649952 4.650901 19 H 2.517984 4.079243 4.831838 4.485039 2.635326 20 H 3.701032 4.832112 4.079646 2.635737 4.484696 21 H 4.848700 4.889055 4.888612 5.127942 5.128288 22 O 2.932208 3.223127 4.010491 4.539774 3.069676 23 O 3.853816 4.011492 3.223279 3.069227 4.540319 11 12 13 14 15 11 H 0.000000 12 H 1.746790 0.000000 13 H 2.279742 2.897562 0.000000 14 H 2.896918 2.343546 1.746817 0.000000 15 C 5.825765 5.004036 5.825686 5.005279 0.000000 16 C 3.894453 2.804830 4.280643 3.334504 2.244593 17 C 4.280244 3.332642 3.894877 2.806111 2.244605 18 H 6.290500 5.718848 6.290014 5.719748 1.093574 19 H 3.756488 2.339378 4.500711 3.434174 3.161980 20 H 4.499777 3.431715 3.757246 2.340439 3.162068 21 H 6.680607 5.652599 6.680813 5.654092 1.104524 22 O 4.898721 4.024622 5.404962 4.644406 1.420483 23 O 5.405079 4.642848 4.898810 4.025456 1.420578 16 17 18 19 20 16 C 0.000000 17 C 1.383393 0.000000 18 H 3.089156 3.089116 0.000000 19 H 1.081401 2.212299 4.046378 0.000000 20 H 2.212259 1.081401 4.046384 2.692476 0.000000 21 H 2.863550 2.863614 1.806973 3.563702 3.563906 22 O 1.392853 2.259485 2.062524 2.109903 3.257661 23 O 2.259556 1.392861 2.062551 3.257685 2.109907 21 22 23 21 H 0.000000 22 O 2.074919 0.000000 23 O 2.075008 2.288130 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813893 0.705956 1.466680 2 6 0 -0.813628 -0.705484 1.466880 3 6 0 -1.102741 -1.366365 0.287177 4 6 0 -2.082885 -0.779052 -0.707049 5 6 0 -2.082566 0.778609 -0.707769 6 6 0 -1.103011 1.366423 0.286742 7 1 0 -0.370806 1.245780 2.299749 8 1 0 -0.370247 -1.244908 2.300052 9 1 0 -0.963724 -2.445291 0.238704 10 1 0 -0.964293 2.445379 0.238003 11 1 0 -3.087672 1.139982 -0.450157 12 1 0 -1.882055 1.171054 -1.713801 13 1 0 -3.087892 -1.139759 -0.448114 14 1 0 -1.883481 -1.172491 -1.712904 15 6 0 2.587449 -0.000049 0.207769 16 6 0 0.755836 0.691778 -0.889848 17 6 0 0.755802 -0.691615 -0.889983 18 1 0 2.855221 -0.000266 1.268053 19 1 0 0.450661 1.346437 -1.694658 20 1 0 0.450445 -1.346038 -1.694914 21 1 0 3.494910 0.000104 -0.421903 22 8 0 1.797271 1.143990 -0.083029 23 8 0 1.797323 -1.144140 -0.083435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533674 0.9990178 0.9274071 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1393154916 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_TSoptafterfeezereoptimize_B3LYP_+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000284 -0.000039 -0.000065 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586533 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000292 -0.000000773 -0.000001718 2 6 -0.000003775 -0.000000292 -0.000002799 3 6 0.000001093 0.000000180 0.000002950 4 6 -0.000002298 -0.000000184 -0.000001411 5 6 0.000001186 -0.000000322 -0.000001166 6 6 0.000001370 -0.000000879 0.000002161 7 1 0.000001146 -0.000000033 -0.000000073 8 1 0.000001329 -0.000000389 -0.000000039 9 1 0.000001009 0.000000452 0.000000306 10 1 0.000000365 -0.000000035 0.000001607 11 1 -0.000000587 0.000000400 -0.000000157 12 1 0.000000312 -0.000000131 -0.000001365 13 1 -0.000000202 0.000000853 -0.000003265 14 1 -0.000002657 -0.000000601 -0.000000865 15 6 0.000004961 0.000030872 -0.000006462 16 6 -0.000014897 0.000006682 0.000002408 17 6 -0.000005557 0.000000951 -0.000006075 18 1 -0.000000019 -0.000003010 0.000002024 19 1 -0.000000297 0.000003133 -0.000001142 20 1 -0.000001244 0.000000924 0.000000479 21 1 -0.000000862 0.000005517 0.000002871 22 8 0.000017772 -0.000022080 0.000006894 23 8 0.000001558 -0.000021234 0.000004839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030872 RMS 0.000006412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020051 RMS 0.000003055 Search for a saddle point. Step number 12 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 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00077 0.00193 0.00359 0.00539 Eigenvalues --- 0.01344 0.01442 0.01493 0.01603 0.02301 Eigenvalues --- 0.02433 0.02546 0.02819 0.03214 0.03509 Eigenvalues --- 0.03622 0.04079 0.04362 0.04649 0.05177 Eigenvalues --- 0.05192 0.05472 0.07083 0.07204 0.07505 Eigenvalues --- 0.07516 0.07953 0.08524 0.09180 0.09504 Eigenvalues --- 0.09644 0.10170 0.10658 0.11004 0.11803 Eigenvalues --- 0.11868 0.12675 0.14570 0.18604 0.18964 Eigenvalues --- 0.23194 0.25513 0.25829 0.25893 0.28657 Eigenvalues --- 0.29245 0.29884 0.30411 0.31512 0.31913 Eigenvalues --- 0.31982 0.32754 0.33974 0.35265 0.35276 Eigenvalues --- 0.35974 0.36066 0.37334 0.38790 0.39098 Eigenvalues --- 0.41580 0.41604 0.43847 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56321 -0.55986 0.17609 -0.17338 -0.15547 D79 R21 D11 D5 D44 1 0.15306 0.12347 -0.11816 0.11726 -0.11309 RFO step: Lambda0=2.583403040D-10 Lambda=-2.63011960D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024153 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R2 2.61306 0.00000 0.00000 -0.00001 -0.00001 2.61305 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61305 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34850 0.00000 0.00000 -0.00020 -0.00020 4.34830 R9 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R15 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34835 0.00000 0.00000 0.00005 0.00005 4.34840 R17 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06654 R18 2.08725 0.00000 0.00000 0.00001 0.00001 2.08726 R19 2.68432 0.00002 0.00000 0.00013 0.00013 2.68445 R20 2.68450 -0.00002 0.00000 -0.00018 -0.00018 2.68433 R21 2.61423 0.00000 0.00000 0.00001 0.00001 2.61425 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63211 0.00000 0.00000 0.00001 0.00001 2.63212 R24 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R25 2.63213 -0.00001 0.00000 0.00003 0.00003 2.63216 A1 2.06894 0.00000 0.00000 0.00000 0.00000 2.06895 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A4 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A7 2.10597 0.00000 0.00000 0.00004 0.00004 2.10601 A8 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07696 A9 1.69856 0.00000 0.00000 -0.00004 -0.00004 1.69852 A10 2.02372 0.00000 0.00000 -0.00002 -0.00002 2.02370 A11 1.64402 0.00000 0.00000 -0.00001 -0.00001 1.64401 A12 1.73620 0.00000 0.00000 0.00002 0.00002 1.73622 A13 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A14 1.88591 0.00000 0.00000 0.00002 0.00002 1.88593 A15 1.92278 0.00000 0.00000 -0.00002 -0.00002 1.92276 A16 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A17 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A18 1.83827 0.00000 0.00000 -0.00001 -0.00001 1.83826 A19 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.90562 0.00000 0.00000 0.00000 0.00000 1.90563 A21 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A22 1.88602 0.00000 0.00000 -0.00002 -0.00002 1.88600 A23 1.92271 0.00000 0.00000 0.00001 0.00001 1.92272 A24 1.83822 0.00000 0.00000 0.00001 0.00001 1.83823 A25 2.10615 0.00000 0.00000 -0.00002 -0.00002 2.10613 A26 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A27 1.69852 0.00000 0.00000 -0.00007 -0.00007 1.69846 A28 2.02365 0.00000 0.00000 0.00002 0.00002 2.02367 A29 1.64378 0.00000 0.00000 0.00007 0.00007 1.64385 A30 1.73626 0.00000 0.00000 0.00003 0.00003 1.73629 A31 1.93003 0.00000 0.00000 0.00003 0.00003 1.93006 A32 1.91225 0.00000 0.00000 -0.00008 -0.00008 1.91216 A33 1.91217 0.00000 0.00000 0.00008 0.00008 1.91225 A34 1.91794 0.00001 0.00000 0.00002 0.00002 1.91796 A35 1.91794 0.00000 0.00000 -0.00001 -0.00001 1.91794 A36 1.87263 0.00000 0.00000 -0.00004 -0.00004 1.87258 A37 1.86839 0.00000 0.00000 -0.00002 -0.00002 1.86837 A38 1.54588 0.00000 0.00000 0.00009 0.00009 1.54597 A39 1.78506 -0.00001 0.00000 -0.00017 -0.00017 1.78489 A40 2.22094 0.00000 0.00000 -0.00005 -0.00005 2.22089 A41 1.90153 0.00000 0.00000 0.00002 0.00002 1.90156 A42 2.03259 0.00000 0.00000 0.00007 0.00007 2.03267 A43 1.86836 0.00000 0.00000 0.00003 0.00003 1.86840 A44 1.54606 0.00000 0.00000 0.00004 0.00004 1.54610 A45 1.78488 -0.00001 0.00000 -0.00011 -0.00011 1.78477 A46 2.22087 0.00000 0.00000 0.00004 0.00004 2.22091 A47 1.90161 0.00000 0.00000 -0.00008 -0.00008 1.90154 A48 2.03259 0.00000 0.00000 0.00005 0.00005 2.03264 A49 1.84734 -0.00001 0.00000 -0.00018 -0.00018 1.84716 A50 1.84725 0.00000 0.00000 -0.00005 -0.00005 1.84720 D1 -0.00020 0.00000 0.00000 0.00008 0.00008 -0.00012 D2 2.89282 0.00000 0.00000 0.00007 0.00007 2.89288 D3 -2.89313 0.00000 0.00000 0.00005 0.00005 -2.89308 D4 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00007 D5 0.58091 0.00000 0.00000 -0.00001 -0.00001 0.58090 D6 -2.98717 0.00000 0.00000 -0.00004 -0.00004 -2.98720 D7 -1.15225 0.00000 0.00000 -0.00004 -0.00004 -1.15229 D8 -2.81029 0.00000 0.00000 0.00002 0.00002 -2.81027 D9 -0.09518 0.00000 0.00000 -0.00001 -0.00001 -0.09519 D10 1.73974 0.00000 0.00000 -0.00002 -0.00002 1.73972 D11 -0.58105 0.00000 0.00000 0.00005 0.00005 -0.58100 D12 2.98726 0.00000 0.00000 0.00001 0.00001 2.98727 D13 1.15238 0.00000 0.00000 0.00002 0.00002 1.15240 D14 2.81006 0.00000 0.00000 0.00006 0.00006 2.81012 D15 0.09519 0.00000 0.00000 0.00002 0.00002 0.09521 D16 -1.73969 0.00000 0.00000 0.00003 0.00003 -1.73966 D17 0.55112 0.00000 0.00000 -0.00025 -0.00025 0.55087 D18 -1.55739 0.00000 0.00000 -0.00027 -0.00027 -1.55766 D19 2.72611 0.00000 0.00000 -0.00027 -0.00027 2.72584 D20 -3.00480 0.00000 0.00000 -0.00021 -0.00021 -3.00501 D21 1.16988 0.00000 0.00000 -0.00024 -0.00024 1.16964 D22 -0.82981 0.00000 0.00000 -0.00023 -0.00023 -0.83004 D23 -1.21290 0.00000 0.00000 -0.00020 -0.00020 -1.21310 D24 2.96178 0.00000 0.00000 -0.00023 -0.00023 2.96155 D25 0.96209 0.00000 0.00000 -0.00022 -0.00022 0.96187 D26 -0.99618 0.00000 0.00000 -0.00011 -0.00011 -0.99629 D27 3.04022 0.00000 0.00000 -0.00017 -0.00017 3.04004 D28 1.00185 0.00000 0.00000 -0.00023 -0.00023 1.00162 D29 1.12731 0.00000 0.00000 -0.00007 -0.00007 1.12724 D30 -1.11947 0.00000 0.00000 -0.00014 -0.00014 -1.11961 D31 3.12535 0.00000 0.00000 -0.00019 -0.00019 3.12515 D32 -3.11036 0.00000 0.00000 -0.00009 -0.00009 -3.11045 D33 0.92604 0.00000 0.00000 -0.00015 -0.00015 0.92589 D34 -1.11233 0.00000 0.00000 -0.00021 -0.00021 -1.11254 D35 -0.00084 0.00000 0.00000 0.00030 0.00030 -0.00054 D36 -2.09822 0.00000 0.00000 0.00032 0.00032 -2.09790 D37 2.16644 0.00000 0.00000 0.00031 0.00031 2.16675 D38 2.09640 0.00000 0.00000 0.00034 0.00034 2.09673 D39 -0.00098 0.00000 0.00000 0.00036 0.00036 -0.00063 D40 -2.01951 0.00000 0.00000 0.00034 0.00034 -2.01916 D41 -2.16822 0.00000 0.00000 0.00033 0.00033 -2.16789 D42 2.01758 0.00000 0.00000 0.00035 0.00035 2.01793 D43 -0.00094 0.00000 0.00000 0.00034 0.00034 -0.00060 D44 -0.54986 0.00000 0.00000 -0.00020 -0.00020 -0.55006 D45 3.00582 0.00000 0.00000 -0.00016 -0.00016 3.00566 D46 1.21399 0.00000 0.00000 -0.00024 -0.00024 1.21375 D47 1.55873 0.00000 0.00000 -0.00020 -0.00020 1.55853 D48 -1.16877 0.00000 0.00000 -0.00017 -0.00017 -1.16893 D49 -2.96060 0.00000 0.00000 -0.00024 -0.00024 -2.96084 D50 -2.72480 0.00000 0.00000 -0.00020 -0.00020 -2.72500 D51 0.83088 0.00000 0.00000 -0.00016 -0.00016 0.83073 D52 -0.96095 0.00000 0.00000 -0.00023 -0.00023 -0.96118 D53 0.99679 0.00000 0.00000 -0.00007 -0.00007 0.99673 D54 -3.03959 0.00000 0.00000 -0.00009 -0.00009 -3.03968 D55 -1.00124 0.00000 0.00000 -0.00001 -0.00001 -1.00125 D56 -1.12683 0.00000 0.00000 -0.00005 -0.00005 -1.12688 D57 1.11997 0.00000 0.00000 -0.00007 -0.00007 1.11990 D58 -3.12487 0.00000 0.00000 0.00001 0.00001 -3.12486 D59 3.11095 0.00000 0.00000 -0.00009 -0.00009 3.11087 D60 -0.92543 0.00000 0.00000 -0.00011 -0.00011 -0.92554 D61 1.11292 0.00000 0.00000 -0.00003 -0.00003 1.11289 D62 -2.37549 0.00000 0.00000 -0.00089 -0.00089 -2.37638 D63 1.78380 0.00000 0.00000 -0.00089 -0.00089 1.78291 D64 -0.30089 0.00000 0.00000 -0.00087 -0.00087 -0.30176 D65 2.37543 0.00000 0.00000 0.00083 0.00083 2.37625 D66 -1.78390 0.00000 0.00000 0.00091 0.00091 -1.78299 D67 0.30078 0.00000 0.00000 0.00091 0.00091 0.30169 D68 -0.00035 0.00000 0.00000 0.00010 0.00010 -0.00025 D69 1.77248 0.00000 0.00000 0.00020 0.00020 1.77268 D70 -1.91836 0.00001 0.00000 0.00024 0.00024 -1.91812 D71 -1.77300 0.00000 0.00000 0.00002 0.00002 -1.77298 D72 -0.00017 0.00000 0.00000 0.00012 0.00012 -0.00004 D73 2.59218 0.00000 0.00000 0.00016 0.00016 2.59234 D74 1.91785 -0.00001 0.00000 -0.00010 -0.00010 1.91775 D75 -2.59250 0.00000 0.00000 0.00000 0.00000 -2.59251 D76 -0.00016 0.00000 0.00000 0.00004 0.00004 -0.00012 D77 2.16053 0.00000 0.00000 0.00040 0.00040 2.16093 D78 0.18693 0.00000 0.00000 0.00050 0.00050 0.18743 D79 -2.47196 0.00000 0.00000 0.00043 0.00043 -2.47153 D80 -2.16017 0.00000 0.00000 -0.00055 -0.00055 -2.16072 D81 -0.18666 0.00000 0.00000 -0.00059 -0.00059 -0.18725 D82 2.47221 0.00000 0.00000 -0.00055 -0.00055 2.47165 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001335 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-1.302202D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,17) 2.3011 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0983 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0983 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,16) 2.301 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4206 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5418 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.762 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1298 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5405 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.762 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1321 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6633 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0018 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.3205 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9504 -DE/DX = 0.0 ! ! A11 A(4,3,17) 94.1955 -DE/DX = 0.0 ! ! A12 A(9,3,17) 99.477 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8258 -DE/DX = 0.0 ! ! A14 A(3,4,13) 108.0547 -DE/DX = 0.0 ! ! A15 A(3,4,14) 110.1675 -DE/DX = 0.0 ! ! A16 A(5,4,13) 109.1833 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.9627 -DE/DX = 0.0 ! ! A18 A(13,4,14) 105.325 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8251 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.1842 -DE/DX = 0.0 ! ! A21 A(4,5,12) 110.9635 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.061 -DE/DX = 0.0 ! ! A23 A(6,5,12) 110.163 -DE/DX = 0.0 ! ! A24 A(11,5,12) 105.3222 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6733 -DE/DX = 0.0 ! ! A26 A(1,6,10) 119.0009 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.3181 -DE/DX = 0.0 ! ! A28 A(5,6,10) 115.9467 -DE/DX = 0.0 ! ! A29 A(5,6,16) 94.1817 -DE/DX = 0.0 ! ! A30 A(10,6,16) 99.4804 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5826 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5637 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5592 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8896 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8901 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2937 -DE/DX = 0.0 ! ! A37 A(6,16,17) 107.0509 -DE/DX = 0.0 ! ! A38 A(6,16,19) 88.5722 -DE/DX = 0.0 ! ! A39 A(6,16,22) 102.2766 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2505 -DE/DX = 0.0 ! ! A41 A(17,16,22) 108.9498 -DE/DX = 0.0 ! ! A42 A(19,16,22) 116.4589 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.0494 -DE/DX = 0.0 ! ! A44 A(3,17,20) 88.5825 -DE/DX = 0.0 ! ! A45 A(3,17,23) 102.266 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2463 -DE/DX = 0.0 ! ! A47 A(16,17,23) 108.9543 -DE/DX = 0.0 ! ! A48 A(20,17,23) 116.4586 -DE/DX = 0.0 ! ! A49 A(15,22,16) 105.8445 -DE/DX = 0.0 ! ! A50 A(15,23,17) 105.8397 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0116 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.7463 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7643 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0064 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.2836 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -171.152 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -66.0191 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -161.0175 -DE/DX = 0.0 ! ! D9 D(7,1,6,10) -5.4532 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 99.6798 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.2915 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1574 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 66.0267 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.0048 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.4537 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) -99.677 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.5769 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) -89.2318 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 156.1945 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.1622 -DE/DX = 0.0 ! ! D21 D(9,3,4,13) 67.0291 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -47.5446 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) -69.4939 -DE/DX = 0.0 ! ! D24 D(17,3,4,13) 169.6973 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) 55.1236 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -57.0772 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) 174.1915 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) 57.4017 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) 64.5903 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) -64.141 -DE/DX = 0.0 ! ! D31 D(4,3,17,23) 179.0692 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) -178.2105 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 53.0582 -DE/DX = 0.0 ! ! D34 D(9,3,17,23) -63.7316 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0481 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -120.2191 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) 124.1279 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 120.1148 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) -0.0563 -DE/DX = 0.0 ! ! D40 D(13,4,5,12) -115.7093 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -124.2299 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 115.5991 -DE/DX = 0.0 ! ! D43 D(14,4,5,12) -0.0539 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -31.5049 -DE/DX = 0.0 ! ! D45 D(4,5,6,10) 172.2208 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 69.5565 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 89.3089 -DE/DX = 0.0 ! ! D48 D(11,5,6,10) -66.9654 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -169.6297 -DE/DX = 0.0 ! ! D50 D(12,5,6,1) -156.1196 -DE/DX = 0.0 ! ! D51 D(12,5,6,10) 47.6061 -DE/DX = 0.0 ! ! D52 D(12,5,6,16) -55.0582 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) 57.112 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) -174.1557 -DE/DX = 0.0 ! ! D55 D(1,6,16,22) -57.367 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) -64.5626 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) 64.1697 -DE/DX = 0.0 ! ! D58 D(5,6,16,22) -179.0416 -DE/DX = 0.0 ! ! D59 D(10,6,16,17) 178.2446 -DE/DX = 0.0 ! ! D60 D(10,6,16,19) -53.0231 -DE/DX = 0.0 ! ! D61 D(10,6,16,22) 63.7656 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -136.1053 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 102.2041 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) -17.2397 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 136.1019 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -102.21 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) 17.2335 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) -0.0201 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 101.5557 -DE/DX = 0.0 ! ! D70 D(6,16,17,23) -109.914 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -101.5853 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0095 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) 148.5208 -DE/DX = 0.0 ! ! D74 D(22,16,17,3) 109.8847 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) -148.5396 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) -0.0092 -DE/DX = 0.0 ! ! D77 D(6,16,22,15) 123.7891 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) 10.7105 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) -141.6329 -DE/DX = 0.0 ! ! D80 D(3,17,23,15) -123.7687 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) -10.6949 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) 141.6471 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238876 1.244675 0.076834 2 6 0 0.239267 2.656115 0.075292 3 6 0 0.562122 3.315405 -1.096523 4 6 0 1.569870 2.726434 -2.061748 5 6 0 1.568843 1.168773 -2.060563 6 6 0 0.561126 0.582619 -1.093592 7 1 0 -0.227975 0.706078 0.897627 8 1 0 -0.227378 3.196764 0.894853 9 1 0 0.425045 4.394330 -1.150256 10 1 0 0.423346 -0.496337 -1.144931 11 1 0 2.566047 0.807286 -1.774026 12 1 0 1.396841 0.775167 -3.071408 13 1 0 2.567276 3.087028 -1.774779 14 1 0 1.399337 3.118710 -3.073350 15 6 0 -3.124956 1.950589 -1.279170 16 6 0 -1.263191 1.256606 -2.323400 17 6 0 -1.262507 2.639998 -2.325234 18 1 0 -3.422774 1.952238 -0.226931 19 1 0 -0.935558 0.600817 -3.118400 20 1 0 -0.934075 3.293290 -3.121958 21 1 0 -4.014142 1.950046 -1.934394 22 8 0 -2.327362 0.805847 -1.545971 23 8 0 -2.326333 3.093974 -1.549190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411440 0.000000 3 C 2.401911 1.382768 0.000000 4 C 2.922445 2.518410 1.514630 0.000000 5 C 2.518539 2.922641 2.559471 1.557662 0.000000 6 C 1.382773 2.401930 2.732788 2.559460 1.514630 7 H 1.087078 2.167301 3.377791 4.008989 3.491924 8 H 2.167303 1.087079 2.145452 3.491820 4.009195 9 H 3.385371 2.134918 1.088925 2.218856 3.541349 10 H 2.134915 3.385377 3.814575 3.541374 2.218815 11 H 3.005448 3.500293 3.281065 2.181349 1.098723 12 H 3.387144 3.844432 3.324115 2.203814 1.098325 13 H 3.499168 3.004675 2.129044 1.098725 2.181339 14 H 3.844780 3.387286 2.155798 1.098317 2.203798 15 C 3.694919 3.694635 3.935814 4.822422 4.822194 16 C 2.831514 3.157488 3.012582 3.202357 2.845561 17 C 3.157690 2.831626 2.301125 2.845919 3.201733 18 H 3.741737 3.741300 4.300443 5.375167 5.375152 19 H 3.464588 3.975441 3.701354 3.451366 2.777340 20 H 3.975539 3.464842 2.518231 2.777609 3.450323 21 H 4.757179 4.756980 4.848550 5.639166 5.638797 22 O 3.067840 3.555217 3.853440 4.375282 3.946763 23 O 3.555863 3.068056 2.932083 3.946922 4.374963 6 7 8 9 10 6 C 0.000000 7 H 2.145431 0.000000 8 H 3.377782 2.490688 0.000000 9 H 3.814561 4.268895 2.458107 0.000000 10 H 1.088928 2.458060 4.268859 4.890671 0.000000 11 H 2.129125 3.867109 4.542659 4.223727 2.585800 12 H 2.155748 4.289293 4.922748 4.211123 2.505140 13 H 3.280353 4.541377 3.866403 2.586160 4.222990 14 H 3.324726 4.923170 4.289398 2.504944 4.211879 15 C 3.936113 3.831416 3.830833 4.311728 4.312297 16 C 2.301048 3.427793 3.897984 3.751229 2.702963 17 C 3.012539 3.898350 3.427891 2.702977 3.751241 18 H 4.300979 3.608917 3.608019 4.649952 4.650901 19 H 2.517984 4.079243 4.831838 4.485039 2.635326 20 H 3.701032 4.832112 4.079646 2.635737 4.484696 21 H 4.848700 4.889055 4.888612 5.127942 5.128288 22 O 2.932208 3.223127 4.010491 4.539774 3.069676 23 O 3.853816 4.011492 3.223279 3.069227 4.540319 11 12 13 14 15 11 H 0.000000 12 H 1.746790 0.000000 13 H 2.279742 2.897562 0.000000 14 H 2.896918 2.343546 1.746817 0.000000 15 C 5.825765 5.004036 5.825686 5.005279 0.000000 16 C 3.894453 2.804830 4.280643 3.334504 2.244593 17 C 4.280244 3.332642 3.894877 2.806111 2.244605 18 H 6.290500 5.718848 6.290014 5.719748 1.093574 19 H 3.756488 2.339378 4.500711 3.434174 3.161980 20 H 4.499777 3.431715 3.757246 2.340439 3.162068 21 H 6.680607 5.652599 6.680813 5.654092 1.104524 22 O 4.898721 4.024622 5.404962 4.644406 1.420483 23 O 5.405079 4.642848 4.898810 4.025456 1.420578 16 17 18 19 20 16 C 0.000000 17 C 1.383393 0.000000 18 H 3.089156 3.089116 0.000000 19 H 1.081401 2.212299 4.046378 0.000000 20 H 2.212259 1.081401 4.046384 2.692476 0.000000 21 H 2.863550 2.863614 1.806973 3.563702 3.563906 22 O 1.392853 2.259485 2.062524 2.109903 3.257661 23 O 2.259556 1.392861 2.062551 3.257685 2.109907 21 22 23 21 H 0.000000 22 O 2.074919 0.000000 23 O 2.075008 2.288130 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813893 0.705956 1.466680 2 6 0 -0.813628 -0.705484 1.466880 3 6 0 -1.102741 -1.366365 0.287177 4 6 0 -2.082885 -0.779052 -0.707049 5 6 0 -2.082566 0.778609 -0.707769 6 6 0 -1.103011 1.366423 0.286742 7 1 0 -0.370806 1.245780 2.299749 8 1 0 -0.370247 -1.244908 2.300052 9 1 0 -0.963724 -2.445291 0.238704 10 1 0 -0.964293 2.445379 0.238003 11 1 0 -3.087672 1.139982 -0.450157 12 1 0 -1.882055 1.171054 -1.713801 13 1 0 -3.087892 -1.139759 -0.448114 14 1 0 -1.883481 -1.172491 -1.712904 15 6 0 2.587449 -0.000049 0.207769 16 6 0 0.755836 0.691778 -0.889848 17 6 0 0.755802 -0.691615 -0.889983 18 1 0 2.855221 -0.000266 1.268053 19 1 0 0.450661 1.346437 -1.694658 20 1 0 0.450445 -1.346038 -1.694914 21 1 0 3.494910 0.000104 -0.421903 22 8 0 1.797271 1.143990 -0.083029 23 8 0 1.797323 -1.144140 -0.083435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533674 0.9990178 0.9274071 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16815 -10.28603 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50066 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43987 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36267 -0.35120 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13383 0.14565 0.15450 Alpha virt. eigenvalues -- 0.16964 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21249 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53408 0.54682 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69179 0.72548 0.73815 0.74713 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81303 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85909 0.86660 0.88228 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97336 0.98562 1.01137 Alpha virt. eigenvalues -- 1.05341 1.07606 1.12045 1.12965 1.14031 Alpha virt. eigenvalues -- 1.14808 1.19960 1.20298 1.25151 1.28994 Alpha virt. eigenvalues -- 1.31435 1.32929 1.39994 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56377 1.58419 Alpha virt. eigenvalues -- 1.62901 1.64399 1.67992 1.73242 1.74686 Alpha virt. eigenvalues -- 1.75981 1.79212 1.85799 1.87091 1.89379 Alpha virt. eigenvalues -- 1.89864 1.94416 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01311 2.01545 2.02324 2.05920 2.07780 Alpha virt. eigenvalues -- 2.09878 2.11357 2.18129 2.18379 2.23781 Alpha virt. eigenvalues -- 2.26188 2.27814 2.27958 2.31625 2.31861 Alpha virt. eigenvalues -- 2.37237 2.41458 2.44860 2.45988 2.46408 Alpha virt. eigenvalues -- 2.48232 2.51086 2.55046 2.59076 2.63366 Alpha virt. eigenvalues -- 2.64872 2.67413 2.69191 2.70150 2.75473 Alpha virt. eigenvalues -- 2.76765 2.80342 2.88865 2.89670 2.94339 Alpha virt. eigenvalues -- 3.13274 3.13758 4.01193 4.12426 4.12772 Alpha virt. eigenvalues -- 4.22313 4.28834 4.36075 4.37988 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60324 4.87092 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16815 -10.28603 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 2 2S 0.00008 -0.00003 -0.00003 -0.00021 -0.00032 3 2PX 0.00007 0.00001 -0.00004 -0.00009 -0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 5 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 6 3S -0.00089 0.00038 0.00056 0.00021 0.00042 7 3PX -0.00010 0.00002 0.00004 0.00015 0.00041 8 3PY 0.00027 -0.00011 0.00012 -0.00018 -0.00110 9 3PZ 0.00032 -0.00007 -0.00013 -0.00010 0.00054 10 4XX 0.00009 0.00000 -0.00003 -0.00015 -0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 -0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 -0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 -0.00008 14 4XZ -0.00002 -0.00001 0.00002 -0.00003 -0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 17 2S -0.00006 0.00005 -0.00003 -0.00021 0.00032 18 2PX -0.00003 0.00006 -0.00004 -0.00009 0.00005 19 2PY 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 20 2PZ 0.00000 -0.00003 -0.00004 0.00014 -0.00014 21 3S 0.00080 -0.00054 0.00056 0.00021 -0.00042 22 3PX 0.00007 -0.00007 0.00004 0.00015 -0.00041 23 3PY 0.00024 -0.00016 -0.00012 0.00018 -0.00110 24 3PZ -0.00024 0.00023 -0.00013 -0.00010 -0.00054 25 4XX -0.00005 0.00008 -0.00003 -0.00015 0.00015 26 4YY -0.00002 0.00005 -0.00001 -0.00013 0.00013 27 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 28 4XY 0.00002 0.00000 -0.00001 0.00004 -0.00008 29 4XZ 0.00000 -0.00002 0.00002 -0.00003 0.00002 30 4YZ -0.00001 0.00001 0.00000 0.00004 0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00025 32 2S 0.00005 -0.00013 0.00008 -0.00040 0.00093 33 2PX 0.00000 0.00005 0.00004 -0.00006 0.00005 34 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 35 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 36 3S -0.00050 0.00091 -0.00054 0.00143 -0.00418 37 3PX -0.00003 -0.00014 -0.00018 0.00077 -0.00116 38 3PY -0.00023 0.00036 -0.00038 0.00028 -0.00133 39 3PZ -0.00001 -0.00032 -0.00029 -0.00005 -0.00027 40 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 -0.00014 44 4XZ -0.00001 0.00001 -0.00002 -0.00008 0.00009 45 4YZ 0.00000 -0.00002 -0.00002 0.00000 0.00001 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00005 47 2S -0.00006 0.00012 -0.00005 -0.00009 0.00007 48 2PX -0.00002 0.00000 -0.00004 -0.00013 0.00014 49 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 50 2PZ 0.00001 -0.00002 0.00000 0.00005 0.00002 51 3S 0.00050 -0.00082 0.00003 0.00020 0.00052 52 3PX 0.00028 -0.00038 0.00022 0.00031 -0.00031 53 3PY 0.00017 -0.00001 0.00017 -0.00004 0.00019 54 3PZ 0.00006 -0.00016 0.00006 -0.00029 0.00052 55 4XX -0.00001 0.00001 -0.00002 -0.00005 0.00006 56 4YY 0.00000 0.00003 -0.00003 -0.00005 0.00005 57 4ZZ -0.00001 0.00002 -0.00002 -0.00003 0.00003 58 4XY 0.00001 0.00001 0.00000 -0.00003 -0.00001 59 4XZ 0.00001 -0.00003 0.00002 -0.00002 0.00001 60 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 61 5 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00005 62 2S 0.00013 0.00001 -0.00005 -0.00009 -0.00007 63 2PX 0.00001 -0.00001 -0.00004 -0.00013 -0.00014 64 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 65 2PZ -0.00002 -0.00001 0.00000 0.00005 -0.00002 66 3S -0.00096 -0.00003 0.00003 0.00021 -0.00052 67 3PX -0.00047 0.00003 0.00022 0.00031 0.00031 68 3PY 0.00010 -0.00014 -0.00017 0.00003 0.00019 69 3PZ -0.00017 -0.00004 0.00006 -0.00028 -0.00052 70 4XX 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 71 4YY 0.00002 0.00001 -0.00003 -0.00005 -0.00004 72 4ZZ 0.00002 0.00000 -0.00002 -0.00003 -0.00003 73 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 74 4XZ -0.00003 -0.00001 0.00002 -0.00002 -0.00001 75 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 76 6 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 77 2S -0.00013 -0.00003 0.00008 -0.00040 -0.00093 78 2PX 0.00004 0.00002 0.00004 -0.00006 -0.00005 79 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 80 2PZ 0.00003 0.00001 0.00002 -0.00002 -0.00005 81 3S 0.00104 0.00007 -0.00054 0.00142 0.00418 82 3PX -0.00010 -0.00011 -0.00018 0.00077 0.00116 83 3PY -0.00042 0.00000 0.00038 -0.00027 -0.00133 84 3PZ -0.00027 -0.00018 -0.00029 -0.00005 0.00027 85 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 86 4YY -0.00001 -0.00001 0.00003 -0.00018 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0.00000 0.76067 181 3PX 0.00000 0.18662 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21361 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24769 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00754 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23556 182 3PY 0.00000 0.27448 183 3PZ 0.00000 0.00000 0.33565 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60694 4 2PY 0.74878 5 2PZ 0.72130 6 3S 0.49775 7 3PX 0.40284 8 3PY 0.20002 9 3PZ 0.21530 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70787 18 2PX 0.60698 19 2PY 0.74878 20 2PZ 0.72128 21 3S 0.49777 22 3PX 0.40283 23 3PY 0.20002 24 3PZ 0.21534 25 4XX -0.01974 26 4YY 0.00166 27 4ZZ 0.00313 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60228 34 2PY 0.72574 35 2PZ 0.69715 36 3S 0.58679 37 3PX 0.33966 38 3PY 0.24543 39 3PZ 0.24621 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70885 49 2PY 0.68425 50 2PZ 0.71025 51 3S 0.58577 52 3PX 0.31162 53 3PY 0.27242 54 3PZ 0.30474 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00536 60 4YZ 0.00752 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70888 64 2PY 0.68425 65 2PZ 0.71023 66 3S 0.58576 67 3PX 0.31162 68 3PY 0.27242 69 3PZ 0.30475 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00714 74 4XZ 0.00535 75 4YZ 0.00751 76 6 C 1S 1.99262 77 2S 0.70375 78 2PX 0.60222 79 2PY 0.72573 80 2PZ 0.69722 81 3S 0.58678 82 3PX 0.33978 83 3PY 0.24541 84 3PZ 0.24613 85 4XX -0.01607 86 4YY 0.01166 87 4ZZ -0.00553 88 4XY 0.00345 89 4XZ 0.00783 90 4YZ 0.00693 91 7 H 1S 0.53326 92 2S 0.34345 93 8 H 1S 0.53326 94 2S 0.34345 95 9 H 1S 0.53316 96 2S 0.34211 97 10 H 1S 0.53316 98 2S 0.34212 99 11 H 1S 0.52925 100 2S 0.32173 101 12 H 1S 0.53342 102 2S 0.33925 103 13 H 1S 0.52925 104 2S 0.32171 105 14 H 1S 0.53342 106 2S 0.33923 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67636 110 2PY 0.53363 111 2PZ 0.77478 112 3S 0.44898 113 3PX 0.18884 114 3PY 0.10121 115 3PZ 0.28841 116 4XX 0.00763 117 4YY 0.00402 118 4ZZ 0.01051 119 4XY 0.02512 120 4XZ 0.01631 121 4YZ 0.01271 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60643 125 2PY 0.75459 126 2PZ 0.64391 127 3S 0.48906 128 3PX 0.27370 129 3PY 0.17608 130 3PZ 0.24782 131 4XX -0.00673 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.60644 140 2PY 0.75456 141 2PZ 0.64393 142 3S 0.48905 143 3PX 0.27368 144 3PY 0.17606 145 3PZ 0.24785 146 4XX -0.00673 147 4YY 0.00491 148 4ZZ -0.00147 149 4XY 0.01212 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54105 153 2S 0.30638 154 19 H 1S 0.52886 155 2S 0.31106 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54065 159 2S 0.33332 160 22 O 1S 1.99235 161 2S 0.89848 162 2PX 0.90465 163 2PY 0.96624 164 2PZ 1.04402 165 3S 1.01128 166 3PX 0.48635 167 3PY 0.56109 168 3PZ 0.60064 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90461 178 2PY 0.96620 179 2PZ 1.04405 180 3S 1.01132 181 3PX 0.48634 182 3PY 0.56110 183 3PZ 0.60068 184 4XX 0.00299 185 4YY -0.00141 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863714 0.513826 -0.040460 -0.030110 -0.024796 0.567587 2 C 0.513826 4.863802 0.567551 -0.024798 -0.030126 -0.040446 3 C -0.040460 0.567551 4.996763 0.371224 -0.035084 -0.023077 4 C -0.030110 -0.024798 0.371224 5.075078 0.329144 -0.035098 5 C -0.024796 -0.030126 -0.035084 0.329144 5.075114 0.371247 6 C 0.567587 -0.040446 -0.023077 -0.035098 0.371247 4.996724 7 H 0.366953 -0.050072 0.005864 -0.000116 0.005622 -0.049076 8 H -0.050070 0.366955 -0.049079 0.005622 -0.000116 0.005862 9 H 0.007059 -0.038392 0.361730 -0.053189 0.005215 0.000197 10 H -0.038389 0.007059 0.000197 0.005215 -0.053195 0.361725 11 H -0.005799 0.001824 0.002210 -0.035151 0.368637 -0.034280 12 H 0.003487 0.000900 0.001625 -0.028741 0.356897 -0.037725 13 H 0.001831 -0.005814 -0.034298 0.368646 -0.035159 0.002201 14 H 0.000898 0.003492 -0.037693 0.356922 -0.028746 0.001633 15 C 0.002091 0.002093 0.001061 0.000003 0.000003 0.001061 16 C -0.014278 -0.027140 -0.005090 -0.008677 -0.016328 0.108676 17 C -0.027132 -0.014267 0.108661 -0.016329 -0.008677 -0.005103 18 H -0.000028 -0.000027 0.000223 -0.000003 -0.000003 0.000223 19 H -0.000243 0.001156 0.001566 0.000178 -0.002074 -0.025391 20 H 0.001155 -0.000241 -0.025378 -0.002058 0.000177 0.001566 21 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 22 O 0.001628 0.002496 -0.000065 0.000172 0.000366 -0.020435 23 O 0.002490 0.001625 -0.020438 0.000367 0.000171 -0.000062 7 8 9 10 11 12 1 C 0.366953 -0.050070 0.007059 -0.038389 -0.005799 0.003487 2 C -0.050072 0.366955 -0.038392 0.007059 0.001824 0.000900 3 C 0.005864 -0.049079 0.361730 0.000197 0.002210 0.001625 4 C -0.000116 0.005622 -0.053189 0.005215 -0.035151 -0.028741 5 C 0.005622 -0.000116 0.005215 -0.053195 0.368637 0.356897 6 C -0.049076 0.005862 0.000197 0.361725 -0.034280 -0.037725 7 H 0.612042 -0.007056 -0.000146 -0.007911 -0.000064 -0.000185 8 H -0.007056 0.612040 -0.007911 -0.000146 -0.000002 0.000016 9 H -0.000146 -0.007911 0.610150 -0.000003 -0.000109 -0.000165 10 H -0.007911 -0.000146 -0.000003 0.610163 -0.000545 -0.001207 11 H -0.000064 -0.000002 -0.000109 -0.000545 0.601475 -0.043455 12 H -0.000185 0.000016 -0.000165 -0.001207 -0.043455 0.625284 13 H -0.000002 -0.000064 -0.000539 -0.000109 -0.010679 0.004714 14 H 0.000016 -0.000185 -0.001216 -0.000165 0.004708 -0.011487 15 C 0.000109 0.000109 -0.000074 -0.000074 0.000000 -0.000011 16 C 0.000047 0.000247 0.000944 -0.008926 0.002107 -0.005296 17 C 0.000247 0.000047 -0.008925 0.000944 0.000388 0.000464 18 H 0.000088 0.000088 0.000003 0.000003 0.000000 -0.000001 19 H -0.000105 0.000012 -0.000045 0.000007 -0.000275 0.007923 20 H 0.000012 -0.000105 0.000007 -0.000045 0.000014 -0.000512 21 H 0.000002 0.000002 0.000000 0.000000 0.000000 0.000001 22 O 0.000454 -0.000013 -0.000014 0.000694 -0.000024 0.000142 23 O -0.000013 0.000454 0.000695 -0.000014 -0.000001 -0.000004 13 14 15 16 17 18 1 C 0.001831 0.000898 0.002091 -0.014278 -0.027132 -0.000028 2 C -0.005814 0.003492 0.002093 -0.027140 -0.014267 -0.000027 3 C -0.034298 -0.037693 0.001061 -0.005090 0.108661 0.000223 4 C 0.368646 0.356922 0.000003 -0.008677 -0.016329 -0.000003 5 C -0.035159 -0.028746 0.000003 -0.016328 -0.008677 -0.000003 6 C 0.002201 0.001633 0.001061 0.108676 -0.005103 0.000223 7 H -0.000002 0.000016 0.000109 0.000047 0.000247 0.000088 8 H -0.000064 -0.000185 0.000109 0.000247 0.000047 0.000088 9 H -0.000539 -0.001216 -0.000074 0.000944 -0.008925 0.000003 10 H -0.000109 -0.000165 -0.000074 -0.008926 0.000944 0.000003 11 H -0.010679 0.004708 0.000000 0.002107 0.000388 0.000000 12 H 0.004714 -0.011487 -0.000011 -0.005296 0.000464 -0.000001 13 H 0.601469 -0.043444 0.000000 0.000388 0.002106 0.000000 14 H -0.043444 0.625210 -0.000011 0.000463 -0.005281 -0.000001 15 C 0.000000 -0.000011 4.653367 -0.062511 -0.062503 0.370045 16 C 0.000388 0.000463 -0.062511 4.925781 0.511408 0.005086 17 C 0.002106 -0.005281 -0.062503 0.511408 4.925733 0.005081 18 H 0.000000 -0.000001 0.370045 0.005086 0.005081 0.603131 19 H 0.000014 -0.000509 0.005511 0.363411 -0.045547 -0.000316 20 H -0.000275 0.007903 0.005512 -0.045546 0.363418 -0.000316 21 H 0.000000 0.000001 0.344934 0.005052 0.005056 -0.067664 22 O -0.000001 -0.000004 0.265689 0.232660 -0.040894 -0.034094 23 O -0.000024 0.000142 0.265648 -0.040892 0.232674 -0.034091 19 20 21 22 23 1 C -0.000243 0.001155 0.000173 0.001628 0.002490 2 C 0.001156 -0.000241 0.000173 0.002496 0.001625 3 C 0.001566 -0.025378 -0.000104 -0.000065 -0.020438 4 C 0.000178 -0.002058 0.000003 0.000172 0.000367 5 C -0.002074 0.000177 0.000003 0.000366 0.000171 6 C -0.025391 0.001566 -0.000104 -0.020435 -0.000062 7 H -0.000105 0.000012 0.000002 0.000454 -0.000013 8 H 0.000012 -0.000105 0.000002 -0.000013 0.000454 9 H -0.000045 0.000007 0.000000 -0.000014 0.000695 10 H 0.000007 -0.000045 0.000000 0.000694 -0.000014 11 H -0.000275 0.000014 0.000000 -0.000024 -0.000001 12 H 0.007923 -0.000512 0.000001 0.000142 -0.000004 13 H 0.000014 -0.000275 0.000000 -0.000001 -0.000024 14 H -0.000509 0.007903 0.000001 -0.000004 0.000142 15 C 0.005511 0.005512 0.344934 0.265689 0.265648 16 C 0.363411 -0.045546 0.005052 0.232660 -0.040892 17 C -0.045547 0.363418 0.005056 -0.040894 0.232674 18 H -0.000316 -0.000316 -0.067664 -0.034094 -0.034091 19 H 0.566932 -0.000242 0.000720 -0.034863 0.002094 20 H -0.000242 0.566936 0.000720 0.002096 -0.034869 21 H 0.000720 0.000720 0.685923 -0.050462 -0.050456 22 O -0.034863 0.002096 -0.050462 8.198814 -0.046004 23 O 0.002094 -0.034869 -0.050456 -0.046004 8.198875 Mulliken charges: 1 1 C -0.101590 2 C -0.101627 3 C -0.147910 4 C -0.278303 5 C -0.278293 6 C -0.147904 7 H 0.123293 8 H 0.123294 9 H 0.124727 10 H 0.124720 11 H 0.149020 12 H 0.127335 13 H 0.149038 14 H 0.127355 15 C 0.207946 16 C 0.078416 17 C 0.078430 18 H 0.152571 19 H 0.160084 20 H 0.160072 21 H 0.126031 22 O -0.478340 23 O -0.478367 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021704 2 C 0.021666 3 C -0.023183 4 C -0.001910 5 C -0.001938 6 C -0.023184 15 C 0.486549 16 C 0.238501 17 C 0.238503 22 O -0.478340 23 O -0.478367 Electronic spatial extent (au): = 1485.2014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1279 Y= 0.0004 Z= -1.0837 Tot= 1.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5589 YY= -66.3033 ZZ= -62.1437 XY= 0.0006 XZ= 2.8256 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4431 YY= -2.3013 ZZ= 1.8582 XY= 0.0006 XZ= 2.8256 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7683 YYY= 0.0027 ZZZ= -0.9048 XYY= -4.0795 XXY= 0.0010 XXZ= 0.4504 XZZ= 11.0205 YZZ= -0.0007 YYZ= -2.8069 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9243 YYYY= -453.5224 ZZZZ= -374.8361 XXXY= -0.0004 XXXZ= 18.8595 YYYX= -0.0006 YYYZ= 0.0000 ZZZX= 10.3928 ZZZY= 0.0089 XXYY= -281.2289 XXZZ= -255.2368 YYZZ= -134.5035 XXYZ= -0.0081 YYXZ= 1.1875 ZZXY= 0.0009 N-N= 6.491393154916D+02 E-N=-2.463386185505D+03 KE= 4.958692044214D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168157 29.026250 2 O -19.168148 29.026369 3 O -10.286025 15.888300 4 O -10.237380 15.880865 5 O -10.236773 15.892189 6 O -10.185786 15.881678 7 O -10.185615 15.887771 8 O -10.184999 15.890981 9 O -10.184982 15.885430 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102109 2.290490 13 O -1.006408 2.783787 14 O -0.830583 1.393771 15 O -0.761108 1.732921 16 O -0.735993 1.473515 17 O -0.729959 1.511905 18 O -0.641462 1.871432 19 O -0.607860 1.697541 20 O -0.606736 1.504358 21 O -0.585295 1.405904 22 O -0.528813 1.344164 23 O -0.500662 1.235562 24 O -0.494694 0.988578 25 O -0.470846 1.372440 26 O -0.453103 1.129913 27 O -0.451440 1.557973 28 O -0.439873 1.455813 29 O -0.408475 1.373780 30 O -0.397519 1.222855 31 O -0.388486 1.335480 32 O -0.379542 1.737692 33 O -0.362672 1.576404 34 O -0.351205 2.031716 35 O -0.345833 1.372177 36 O -0.328524 2.080384 37 O -0.322525 1.474021 38 O -0.317250 1.376130 39 O -0.274659 1.485538 40 O -0.196482 1.364408 41 O -0.190499 1.731414 42 V -0.004621 1.485936 43 V 0.015437 1.609551 44 V 0.080998 0.915244 45 V 0.109302 1.687712 46 V 0.112670 1.183830 47 V 0.119644 0.934066 48 V 0.130577 1.027748 49 V 0.133835 1.168672 50 V 0.145647 1.769783 51 V 0.154505 1.476267 52 V 0.169645 1.340362 53 V 0.171658 1.165751 54 V 0.175187 1.480938 55 V 0.180024 1.674156 56 V 0.197238 1.279924 57 V 0.202995 1.210198 58 V 0.212494 2.247281 59 V 0.242895 1.377379 60 V 0.243187 1.426330 61 V 0.247894 1.298370 62 V 0.305769 1.659865 63 V 0.317430 1.461570 64 V 0.328683 1.784288 65 V 0.375843 2.420545 66 V 0.435522 1.974821 67 V 0.470776 1.836008 68 V 0.482680 1.849605 69 V 0.487321 1.723995 70 V 0.505725 1.943346 71 V 0.530406 2.090664 72 V 0.534082 2.107303 73 V 0.546816 2.682739 74 V 0.570177 2.010589 75 V 0.573647 2.105193 76 V 0.582496 1.892949 77 V 0.582918 2.333086 78 V 0.605971 2.037453 79 V 0.626446 1.941512 80 V 0.646688 2.544736 81 V 0.651718 2.585735 82 V 0.680278 2.396446 83 V 0.691789 2.207549 84 V 0.725477 2.419967 85 V 0.738152 2.502927 86 V 0.747127 2.102317 87 V 0.763052 2.595282 88 V 0.804863 2.689997 89 V 0.813035 2.493318 90 V 0.824727 2.636059 91 V 0.835675 2.550289 92 V 0.847798 2.543740 93 V 0.849117 2.717442 94 V 0.859089 2.467729 95 V 0.866604 2.758900 96 V 0.882275 2.477063 97 V 0.888051 2.763377 98 V 0.891084 2.716581 99 V 0.897244 2.420985 100 V 0.904019 2.640492 101 V 0.919502 2.645823 102 V 0.950539 2.581743 103 V 0.962275 2.723107 104 V 0.973363 2.502757 105 V 0.985624 2.701528 106 V 1.011372 2.627142 107 V 1.053411 2.444202 108 V 1.076064 2.863565 109 V 1.120454 2.670005 110 V 1.129648 2.449010 111 V 1.140310 2.491416 112 V 1.148075 2.912612 113 V 1.199605 2.731496 114 V 1.202982 2.410234 115 V 1.251510 2.443002 116 V 1.289939 2.612967 117 V 1.314354 3.089384 118 V 1.329289 2.513628 119 V 1.399939 2.550953 120 V 1.415038 2.593805 121 V 1.441403 2.613735 122 V 1.462970 2.614738 123 V 1.486734 2.665555 124 V 1.533142 2.751260 125 V 1.563769 2.815605 126 V 1.584194 2.784721 127 V 1.629007 2.826497 128 V 1.643987 2.794611 129 V 1.679918 2.875248 130 V 1.732415 2.883781 131 V 1.746863 2.873385 132 V 1.759808 3.108684 133 V 1.792121 3.008182 134 V 1.857991 3.081157 135 V 1.870913 3.167580 136 V 1.893789 3.375249 137 V 1.898638 3.266138 138 V 1.944161 3.272874 139 V 1.961286 3.454066 140 V 1.963131 3.439621 141 V 1.988866 3.731521 142 V 2.013113 3.677769 143 V 2.015450 3.676066 144 V 2.023236 3.500412 145 V 2.059203 3.569039 146 V 2.077801 3.498370 147 V 2.098784 3.469732 148 V 2.113567 3.535408 149 V 2.181291 3.674333 150 V 2.183789 3.631717 151 V 2.237814 3.551402 152 V 2.261878 3.625909 153 V 2.278138 3.580656 154 V 2.279583 3.533919 155 V 2.316254 3.724361 156 V 2.318612 3.591516 157 V 2.372375 3.754084 158 V 2.414583 3.847198 159 V 2.448604 3.809338 160 V 2.459877 3.794969 161 V 2.464079 3.874469 162 V 2.482321 3.840194 163 V 2.510863 4.035280 164 V 2.550465 3.953342 165 V 2.590762 4.382920 166 V 2.633659 4.414790 167 V 2.648718 4.252925 168 V 2.674129 4.230527 169 V 2.691909 4.389561 170 V 2.701497 4.314881 171 V 2.754730 4.306742 172 V 2.767651 4.287731 173 V 2.803423 4.638433 174 V 2.888654 4.501872 175 V 2.896702 4.659993 176 V 2.943392 4.756897 177 V 3.132739 4.935538 178 V 3.137584 4.878509 179 V 4.011935 10.923939 180 V 4.124260 10.774101 181 V 4.127723 10.127455 182 V 4.223130 10.318003 183 V 4.288337 10.231761 184 V 4.360753 10.435552 185 V 4.379879 10.329409 186 V 4.448619 10.394581 187 V 4.509003 10.502744 188 V 4.603243 10.567454 189 V 4.870917 11.529504 Total kinetic energy from orbitals= 4.958692044214D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RB3LYP|6-31G(d)|C9H12O2|LH3115|20-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,0.2388764333,1.2446752682,0.0768337781|C,0.2392670619,2.6561148221 ,0.0752917433|C,0.5621221718,3.3154052196,-1.0965225112|C,1.5698697316 ,2.7264344559,-2.0617483634|C,1.5688432112,1.1687733369,-2.0605628947| C,0.5611264491,0.5826185517,-1.093591655|H,-0.2279753007,0.7060777148, 0.8976267193|H,-0.2273783403,3.1967644919,0.8948532244|H,0.4250447717, 4.3943304639,-1.1502558558|H,0.4233457123,-0.4963369675,-1.1449307424| H,2.566047111,0.8072862958,-1.7740261656|H,1.3968407331,0.7751666055,- 3.0714076058|H,2.567275609,3.087027601,-1.774779206|H,1.3993373256,3.1 187102734,-3.0733502582|C,-3.124955765,1.9505885247,-1.2791697185|C,-1 .2631912091,1.2566061322,-2.323400235|C,-1.2625070308,2.6399977886,-2. 3252335753|H,-3.4227737127,1.9522375622,-0.2269309028|H,-0.9355575579, 0.600816705,-3.1183998188|H,-0.9340753859,3.2932895456,-3.1219582133|H ,-4.0141423284,1.9500455457,-1.9343943499|O,-2.3273619728,0.8058473441 ,-1.5459709625|O,-2.3263328179,3.0939744287,-1.5491904309||Version=EM6 4W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=7.935e-009|RMSF=6.412e-00 6|Dipole=0.0624092,-0.0006912,-0.4247419|Quadrupole=0.4497119,-1.71096 61,1.2612542,-0.0031681,-2.1272657,0.0053475|PG=C01 [X(C9H12O2)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 28 minutes 8.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 18:47:18 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_TSoptafterfeezereoptimize_B3LYP_+pop_test1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2388764333,1.2446752682,0.0768337781 C,0,0.2392670619,2.6561148221,0.0752917433 C,0,0.5621221718,3.3154052196,-1.0965225112 C,0,1.5698697316,2.7264344559,-2.0617483634 C,0,1.5688432112,1.1687733369,-2.0605628947 C,0,0.5611264491,0.5826185517,-1.093591655 H,0,-0.2279753007,0.7060777148,0.8976267193 H,0,-0.2273783403,3.1967644919,0.8948532244 H,0,0.4250447717,4.3943304639,-1.1502558558 H,0,0.4233457123,-0.4963369675,-1.1449307424 H,0,2.566047111,0.8072862958,-1.7740261656 H,0,1.3968407331,0.7751666055,-3.0714076058 H,0,2.567275609,3.087027601,-1.774779206 H,0,1.3993373256,3.1187102734,-3.0733502582 C,0,-3.124955765,1.9505885247,-1.2791697185 C,0,-1.2631912091,1.2566061322,-2.323400235 C,0,-1.2625070308,2.6399977886,-2.3252335753 H,0,-3.4227737127,1.9522375622,-0.2269309028 H,0,-0.9355575579,0.600816705,-3.1183998188 H,0,-0.9340753859,3.2932895456,-3.1219582133 H,0,-4.0141423284,1.9500455457,-1.9343943499 O,0,-2.3273619728,0.8058473441,-1.5459709625 O,0,-2.3263328179,3.0939744287,-1.5491904309 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.3011 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0987 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0983 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.301 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0936 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4206 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5418 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.762 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1298 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5405 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.762 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1321 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6633 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.0018 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.3205 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.9504 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 94.1955 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 99.477 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8258 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 108.0547 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 110.1675 calculate D2E/DX2 analytically ! ! A16 A(5,4,13) 109.1833 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.9627 calculate D2E/DX2 analytically ! ! A18 A(13,4,14) 105.325 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8251 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.1842 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 110.9635 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 108.061 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 110.163 calculate D2E/DX2 analytically ! ! A24 A(11,5,12) 105.3222 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6733 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 119.0009 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.3181 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 115.9467 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 94.1817 calculate D2E/DX2 analytically ! ! A30 A(10,6,16) 99.4804 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.5826 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.5637 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.5592 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.8896 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.8901 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.2937 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 107.0509 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 88.5722 calculate D2E/DX2 analytically ! ! A39 A(6,16,22) 102.2766 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.2505 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 108.9498 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 116.4589 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 107.0494 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 88.5825 calculate D2E/DX2 analytically ! ! A45 A(3,17,23) 102.266 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.2463 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 108.9543 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 116.4586 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 105.8445 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 105.8397 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0116 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 165.7463 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -165.7643 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0064 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 33.2836 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -171.152 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -66.0191 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -161.0175 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,10) -5.4532 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 99.6798 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.2915 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.1574 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) 66.0267 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 161.0048 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.4537 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) -99.677 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 31.5769 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,13) -89.2318 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 156.1945 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.1622 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,13) 67.0291 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -47.5446 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) -69.4939 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,13) 169.6973 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) 55.1236 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -57.0772 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) 174.1915 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,23) 57.4017 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) 64.5903 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) -64.141 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,23) 179.0692 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) -178.2105 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 53.0582 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,23) -63.7316 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0481 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -120.2191 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,12) 124.1279 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 120.1148 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,11) -0.0563 calculate D2E/DX2 analytically ! ! D40 D(13,4,5,12) -115.7093 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -124.2299 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 115.5991 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,12) -0.0539 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -31.5049 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,10) 172.2208 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 69.5565 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 89.3089 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,10) -66.9654 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) -169.6297 calculate D2E/DX2 analytically ! ! D50 D(12,5,6,1) -156.1196 calculate D2E/DX2 analytically ! ! D51 D(12,5,6,10) 47.6061 calculate D2E/DX2 analytically ! ! D52 D(12,5,6,16) -55.0582 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) 57.112 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) -174.1557 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,22) -57.367 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) -64.5626 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) 64.1697 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,22) -179.0416 calculate D2E/DX2 analytically ! ! D59 D(10,6,16,17) 178.2446 calculate D2E/DX2 analytically ! ! D60 D(10,6,16,19) -53.0231 calculate D2E/DX2 analytically ! ! D61 D(10,6,16,22) 63.7656 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -136.1053 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 102.2041 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) -17.2397 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 136.1019 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -102.21 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) 17.2335 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) -0.0201 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,20) 101.5557 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,23) -109.914 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -101.5853 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0095 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) 148.5208 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,3) 109.8847 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) -148.5396 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) -0.0092 calculate D2E/DX2 analytically ! ! D77 D(6,16,22,15) 123.7891 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) 10.7105 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) -141.6329 calculate D2E/DX2 analytically ! ! D80 D(3,17,23,15) -123.7687 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) -10.6949 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) 141.6471 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238876 1.244675 0.076834 2 6 0 0.239267 2.656115 0.075292 3 6 0 0.562122 3.315405 -1.096523 4 6 0 1.569870 2.726434 -2.061748 5 6 0 1.568843 1.168773 -2.060563 6 6 0 0.561126 0.582619 -1.093592 7 1 0 -0.227975 0.706078 0.897627 8 1 0 -0.227378 3.196764 0.894853 9 1 0 0.425045 4.394330 -1.150256 10 1 0 0.423346 -0.496337 -1.144931 11 1 0 2.566047 0.807286 -1.774026 12 1 0 1.396841 0.775167 -3.071408 13 1 0 2.567276 3.087028 -1.774779 14 1 0 1.399337 3.118710 -3.073350 15 6 0 -3.124956 1.950589 -1.279170 16 6 0 -1.263191 1.256606 -2.323400 17 6 0 -1.262507 2.639998 -2.325234 18 1 0 -3.422774 1.952238 -0.226931 19 1 0 -0.935558 0.600817 -3.118400 20 1 0 -0.934075 3.293290 -3.121958 21 1 0 -4.014142 1.950046 -1.934394 22 8 0 -2.327362 0.805847 -1.545971 23 8 0 -2.326333 3.093974 -1.549190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411440 0.000000 3 C 2.401911 1.382768 0.000000 4 C 2.922445 2.518410 1.514630 0.000000 5 C 2.518539 2.922641 2.559471 1.557662 0.000000 6 C 1.382773 2.401930 2.732788 2.559460 1.514630 7 H 1.087078 2.167301 3.377791 4.008989 3.491924 8 H 2.167303 1.087079 2.145452 3.491820 4.009195 9 H 3.385371 2.134918 1.088925 2.218856 3.541349 10 H 2.134915 3.385377 3.814575 3.541374 2.218815 11 H 3.005448 3.500293 3.281065 2.181349 1.098723 12 H 3.387144 3.844432 3.324115 2.203814 1.098325 13 H 3.499168 3.004675 2.129044 1.098725 2.181339 14 H 3.844780 3.387286 2.155798 1.098317 2.203798 15 C 3.694919 3.694635 3.935814 4.822422 4.822194 16 C 2.831514 3.157488 3.012582 3.202357 2.845561 17 C 3.157690 2.831626 2.301125 2.845919 3.201733 18 H 3.741737 3.741300 4.300443 5.375167 5.375152 19 H 3.464588 3.975441 3.701354 3.451366 2.777340 20 H 3.975539 3.464842 2.518231 2.777609 3.450323 21 H 4.757179 4.756980 4.848550 5.639166 5.638797 22 O 3.067840 3.555217 3.853440 4.375282 3.946763 23 O 3.555863 3.068056 2.932083 3.946922 4.374963 6 7 8 9 10 6 C 0.000000 7 H 2.145431 0.000000 8 H 3.377782 2.490688 0.000000 9 H 3.814561 4.268895 2.458107 0.000000 10 H 1.088928 2.458060 4.268859 4.890671 0.000000 11 H 2.129125 3.867109 4.542659 4.223727 2.585800 12 H 2.155748 4.289293 4.922748 4.211123 2.505140 13 H 3.280353 4.541377 3.866403 2.586160 4.222990 14 H 3.324726 4.923170 4.289398 2.504944 4.211879 15 C 3.936113 3.831416 3.830833 4.311728 4.312297 16 C 2.301048 3.427793 3.897984 3.751229 2.702963 17 C 3.012539 3.898350 3.427891 2.702977 3.751241 18 H 4.300979 3.608917 3.608019 4.649952 4.650901 19 H 2.517984 4.079243 4.831838 4.485039 2.635326 20 H 3.701032 4.832112 4.079646 2.635737 4.484696 21 H 4.848700 4.889055 4.888612 5.127942 5.128288 22 O 2.932208 3.223127 4.010491 4.539774 3.069676 23 O 3.853816 4.011492 3.223279 3.069227 4.540319 11 12 13 14 15 11 H 0.000000 12 H 1.746790 0.000000 13 H 2.279742 2.897562 0.000000 14 H 2.896918 2.343546 1.746817 0.000000 15 C 5.825765 5.004036 5.825686 5.005279 0.000000 16 C 3.894453 2.804830 4.280643 3.334504 2.244593 17 C 4.280244 3.332642 3.894877 2.806111 2.244605 18 H 6.290500 5.718848 6.290014 5.719748 1.093574 19 H 3.756488 2.339378 4.500711 3.434174 3.161980 20 H 4.499777 3.431715 3.757246 2.340439 3.162068 21 H 6.680607 5.652599 6.680813 5.654092 1.104524 22 O 4.898721 4.024622 5.404962 4.644406 1.420483 23 O 5.405079 4.642848 4.898810 4.025456 1.420578 16 17 18 19 20 16 C 0.000000 17 C 1.383393 0.000000 18 H 3.089156 3.089116 0.000000 19 H 1.081401 2.212299 4.046378 0.000000 20 H 2.212259 1.081401 4.046384 2.692476 0.000000 21 H 2.863550 2.863614 1.806973 3.563702 3.563906 22 O 1.392853 2.259485 2.062524 2.109903 3.257661 23 O 2.259556 1.392861 2.062551 3.257685 2.109907 21 22 23 21 H 0.000000 22 O 2.074919 0.000000 23 O 2.075008 2.288130 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813893 0.705956 1.466680 2 6 0 -0.813628 -0.705484 1.466880 3 6 0 -1.102741 -1.366365 0.287177 4 6 0 -2.082885 -0.779052 -0.707049 5 6 0 -2.082566 0.778609 -0.707769 6 6 0 -1.103011 1.366423 0.286742 7 1 0 -0.370806 1.245780 2.299749 8 1 0 -0.370247 -1.244908 2.300052 9 1 0 -0.963724 -2.445291 0.238704 10 1 0 -0.964293 2.445379 0.238003 11 1 0 -3.087672 1.139982 -0.450157 12 1 0 -1.882055 1.171054 -1.713801 13 1 0 -3.087892 -1.139759 -0.448114 14 1 0 -1.883481 -1.172491 -1.712904 15 6 0 2.587449 -0.000049 0.207769 16 6 0 0.755836 0.691778 -0.889848 17 6 0 0.755802 -0.691615 -0.889983 18 1 0 2.855221 -0.000266 1.268053 19 1 0 0.450661 1.346437 -1.694658 20 1 0 0.450445 -1.346038 -1.694914 21 1 0 3.494910 0.000104 -0.421903 22 8 0 1.797271 1.143990 -0.083029 23 8 0 1.797323 -1.144140 -0.083435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533674 0.9990178 0.9274071 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.538033943236 1.334063941888 2.771623553954 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.538033943236 1.334063941888 2.771623553954 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.538033943236 1.334063941888 2.771623553954 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.538033943236 1.334063941888 2.771623553954 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.537535028521 -1.333171888689 2.772001516566 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.537535028521 -1.333171888689 2.772001516566 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.537535028521 -1.333171888689 2.772001516566 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.537535028521 -1.333171888689 2.772001516566 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.083878677036 -2.582055677121 0.542686610124 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.083878677036 -2.582055677121 0.542686610124 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.083878677036 -2.582055677121 0.542686610124 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.083878677036 -2.582055677121 0.542686610124 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.936081278263 -1.472195439544 -1.336128210812 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.936081278263 -1.472195439544 -1.336128210812 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.936081278263 -1.472195439544 -1.336128210812 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.936081278263 -1.472195439544 -1.336128210812 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.935479397819 1.471358598980 -1.337488631674 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.935479397819 1.471358598980 -1.337488631674 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.935479397819 1.471358598980 -1.337488631674 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.935479397819 1.471358598980 -1.337488631674 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.084389499926 2.582165926806 0.541864189779 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.084389499926 2.582165926806 0.541864189779 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.084389499926 2.582165926806 0.541864189779 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.084389499926 2.582165926806 0.541864189779 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.700722170361 2.354183650969 4.345895162112 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.700722170361 2.354183650969 4.345895162112 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.699664486736 -2.352535140256 4.346468199971 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.699664486736 -2.352535140256 4.346468199971 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.821174807348 -4.620930754024 0.451085016573 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.821174807348 -4.620930754024 0.451085016573 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.822249905885 4.621097176918 0.449759805736 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.822249905885 4.621097176918 0.449759805736 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -5.834854450326 2.154253433121 -0.850673211507 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -5.834854450326 2.154253433121 -0.850673211507 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.556568065716 2.212971542791 -3.238613763168 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -3.556568065716 2.212971542791 -3.238613763168 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.835270763083 -2.153832398092 -0.846812518243 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.835270763083 -2.153832398092 -0.846812518243 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.559263663794 -2.215687059759 -3.236918645491 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.559263663794 -2.215687059759 -3.236918645491 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.889570213741 -0.000093081392 0.392626121947 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.889570213741 -0.000093081392 0.392626121947 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.889570213741 -0.000093081392 0.392626121947 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.889570213741 -0.000093081392 0.392626121947 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.428322533086 1.307271830956 -1.681569349109 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.428322533086 1.307271830956 -1.681569349109 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.428322533086 1.307271830956 -1.681569349109 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.428322533086 1.307271830956 -1.681569349109 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.428259669058 -1.306962136397 -1.681823238931 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 1.428259669058 -1.306962136397 -1.681823238931 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 1.428259669058 -1.306962136397 -1.681823238931 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.428259669058 -1.306962136397 -1.681823238931 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 5.395586464409 -0.000502545213 2.396273021936 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 5.395586464409 -0.000502545213 2.396273021936 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.851625651906 2.544397419882 -3.202438815724 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.851625651906 2.544397419882 -3.202438815724 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.851218358759 -2.543644044107 -3.202922525676 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.851218358759 -2.543644044107 -3.202922525676 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.604423535835 0.000197434813 -0.797280769646 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.604423535835 0.000197434813 -0.797280769646 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.396349346844 2.161827774573 -0.156902069742 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.396349346844 2.161827774573 -0.156902069742 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.396349346844 2.161827774573 -0.156902069742 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.396349346844 2.161827774573 -0.156902069742 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.396448997635 -2.162110420818 -0.157669971250 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.396448997635 -2.162110420818 -0.157669971250 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.396448997635 -2.162110420818 -0.157669971250 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.396448997635 -2.162110420818 -0.157669971250 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1393154916 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_TSoptafterfeezereoptimize_B3LYP_+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586533 A.U. after 1 cycles NFock= 1 Conv=0.65D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.76D-13 9.50D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.44D-16 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50066 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43987 -0.40848 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36267 -0.35120 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13383 0.14565 0.15450 Alpha virt. eigenvalues -- 0.16964 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21249 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53408 0.54682 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69179 0.72548 0.73815 0.74713 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81303 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85909 0.86660 0.88227 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97336 0.98562 1.01137 Alpha virt. eigenvalues -- 1.05341 1.07606 1.12045 1.12965 1.14031 Alpha virt. eigenvalues -- 1.14808 1.19960 1.20298 1.25151 1.28994 Alpha virt. eigenvalues -- 1.31435 1.32929 1.39994 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56377 1.58419 Alpha virt. eigenvalues -- 1.62901 1.64399 1.67992 1.73242 1.74686 Alpha virt. eigenvalues -- 1.75981 1.79212 1.85799 1.87091 1.89379 Alpha virt. eigenvalues -- 1.89864 1.94416 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01311 2.01545 2.02324 2.05920 2.07780 Alpha virt. eigenvalues -- 2.09878 2.11357 2.18129 2.18379 2.23781 Alpha virt. eigenvalues -- 2.26188 2.27814 2.27958 2.31625 2.31861 Alpha virt. eigenvalues -- 2.37237 2.41458 2.44860 2.45988 2.46408 Alpha virt. eigenvalues -- 2.48232 2.51086 2.55046 2.59076 2.63366 Alpha virt. eigenvalues -- 2.64872 2.67413 2.69191 2.70150 2.75473 Alpha virt. eigenvalues -- 2.76765 2.80342 2.88865 2.89670 2.94339 Alpha virt. eigenvalues -- 3.13274 3.13758 4.01193 4.12426 4.12772 Alpha virt. eigenvalues -- 4.22313 4.28834 4.36075 4.37988 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60324 4.87092 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00008 -0.00003 -0.00003 -0.00021 0.00032 3 2PX 0.00007 0.00001 -0.00004 -0.00009 0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 0.00002 5 2PZ -0.00002 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00088 0.00040 0.00056 0.00021 -0.00042 7 3PX -0.00010 0.00002 0.00004 0.00015 -0.00041 8 3PY 0.00026 -0.00012 0.00012 -0.00018 0.00110 9 3PZ 0.00032 -0.00008 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 14 4XZ -0.00002 -0.00001 0.00002 -0.00003 0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 17 2S -0.00006 0.00005 -0.00003 -0.00021 -0.00032 18 2PX -0.00002 0.00006 -0.00004 -0.00009 -0.00005 19 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00003 20 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 21 3S 0.00079 -0.00056 0.00056 0.00021 0.00042 22 3PX 0.00007 -0.00007 0.00004 0.00015 0.00041 23 3PY 0.00023 -0.00017 -0.00012 0.00018 0.00110 24 3PZ -0.00023 0.00024 -0.00013 -0.00010 0.00054 25 4XX -0.00004 0.00008 -0.00003 -0.00015 -0.00015 26 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 27 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 28 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 29 4XZ 0.00000 -0.00002 0.00002 -0.00003 -0.00002 30 4YZ -0.00001 0.00001 0.00000 0.00004 -0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 32 2S 0.00004 -0.00013 0.00008 -0.00040 -0.00093 33 2PX 0.00000 0.00005 0.00004 -0.00006 -0.00005 34 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 35 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00048 0.00092 -0.00054 0.00143 0.00418 37 3PX -0.00004 -0.00014 -0.00018 0.00077 0.00116 38 3PY -0.00022 0.00036 -0.00038 0.00028 0.00133 39 3PZ -0.00001 -0.00032 -0.00029 -0.00005 0.00027 40 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 44 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 45 4YZ 0.00000 -0.00002 -0.00002 0.00000 -0.00001 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 47 2S -0.00006 0.00012 -0.00005 -0.00009 -0.00007 48 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 49 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 50 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 51 3S 0.00048 -0.00083 0.00003 0.00020 -0.00051 52 3PX 0.00027 -0.00038 0.00022 0.00031 0.00031 53 3PY 0.00017 -0.00002 0.00017 -0.00004 -0.00019 54 3PZ 0.00005 -0.00016 0.00006 -0.00029 -0.00052 55 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 56 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 57 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 58 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 59 4XZ 0.00001 -0.00003 0.00002 -0.00002 -0.00001 60 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 61 5 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 62 2S 0.00013 0.00001 -0.00005 -0.00009 0.00007 63 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 64 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 65 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 66 3S -0.00096 -0.00001 0.00003 0.00021 0.00052 67 3PX -0.00047 0.00004 0.00022 0.00031 -0.00031 68 3PY 0.00010 -0.00014 -0.00017 0.00003 -0.00019 69 3PZ -0.00017 -0.00004 0.00006 -0.00029 0.00052 70 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00006 71 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00004 72 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 73 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 74 4XZ -0.00003 -0.00001 0.00002 -0.00002 0.00001 75 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 76 6 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 77 2S -0.00013 -0.00003 0.00008 -0.00040 0.00093 78 2PX 0.00004 0.00002 0.00004 -0.00006 0.00005 79 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 80 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 81 3S 0.00104 0.00005 -0.00054 0.00143 -0.00417 82 3PX -0.00010 -0.00010 -0.00018 0.00077 -0.00116 83 3PY -0.00042 0.00001 0.00038 -0.00027 0.00133 84 3PZ -0.00027 -0.00017 -0.00029 -0.00005 -0.00027 85 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 86 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 87 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 88 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 89 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 90 4YZ 0.00002 0.00001 0.00002 0.00000 -0.00001 91 7 H 1S 0.00004 0.00000 -0.00003 0.00005 0.00002 92 2S -0.00006 0.00001 -0.00005 -0.00014 0.00013 93 8 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 94 2S 0.00004 -0.00005 -0.00005 -0.00014 -0.00013 95 9 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 96 2S -0.00003 0.00006 -0.00012 -0.00010 -0.00006 97 10 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 98 2S 0.00007 0.00000 -0.00012 -0.00011 0.00006 99 11 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 100 2S -0.00009 0.00003 0.00011 0.00031 -0.00036 101 12 H 1S 0.00007 0.00000 -0.00002 -0.00003 0.00004 102 2S -0.00003 0.00000 0.00007 -0.00036 0.00027 103 13 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 104 2S 0.00008 -0.00007 0.00011 0.00031 0.00036 105 14 H 1S -0.00004 0.00006 -0.00002 -0.00003 -0.00004 106 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 107 15 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 108 2S 0.00018 0.00032 0.04865 -0.00053 0.00000 109 2PX -0.00013 -0.00023 -0.00093 -0.00014 0.00000 110 2PY 0.00038 -0.00022 0.00000 0.00000 0.00006 111 2PZ -0.00004 -0.00006 -0.00040 -0.00001 0.00000 112 3S -0.00138 -0.00240 -0.01346 0.00269 0.00000 113 3PX 0.00041 0.00071 0.00021 -0.00125 0.00000 114 3PY -0.00103 0.00059 0.00000 0.00000 0.00003 115 3PZ 0.00005 0.00010 0.00041 -0.00115 0.00000 116 4XX 0.00007 0.00013 -0.00874 0.00017 0.00000 117 4YY 0.00019 0.00033 -0.00875 0.00004 0.00000 118 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 119 4XY -0.00016 0.00009 0.00000 0.00000 0.00004 120 4XZ 0.00003 0.00005 0.00006 0.00017 0.00000 121 4YZ -0.00005 0.00003 0.00000 0.00000 0.00006 122 16 C 1S 0.00001 0.00000 -0.00012 0.70217 -0.70223 123 2S 0.00026 0.00014 -0.00037 0.03461 -0.03561 124 2PX 0.00026 0.00002 0.00006 0.00042 -0.00032 125 2PY 0.00014 0.00006 0.00013 0.00028 0.00007 126 2PZ 0.00022 0.00003 0.00003 0.00052 -0.00061 127 3S -0.00207 -0.00033 0.00100 -0.00727 0.01890 128 3PX -0.00111 0.00021 0.00084 0.00005 -0.00002 129 3PY -0.00065 -0.00019 -0.00051 -0.00055 -0.00447 130 3PZ -0.00102 0.00016 0.00071 -0.00060 0.00249 131 4XX 0.00010 0.00000 0.00012 -0.00638 0.00611 132 4YY 0.00012 -0.00008 -0.00003 -0.00643 0.00590 133 4ZZ 0.00006 -0.00003 -0.00006 -0.00635 0.00607 134 4XY 0.00006 0.00004 -0.00004 0.00009 0.00004 135 4XZ 0.00007 0.00000 0.00017 0.00020 -0.00020 136 4YZ 0.00006 0.00005 0.00001 -0.00008 0.00001 137 17 C 1S -0.00001 0.00000 -0.00012 0.70189 0.70251 138 2S -0.00001 0.00029 -0.00037 0.03459 0.03563 139 2PX -0.00012 0.00023 0.00006 0.00042 0.00032 140 2PY 0.00001 -0.00015 -0.00013 -0.00028 0.00007 141 2PZ -0.00008 0.00021 0.00003 0.00052 0.00061 142 3S 0.00076 -0.00195 0.00100 -0.00727 -0.01891 143 3PX 0.00074 -0.00085 0.00084 0.00005 0.00002 144 3PY -0.00016 0.00066 0.00051 0.00055 -0.00447 145 3PZ 0.00066 -0.00080 0.00071 -0.00060 -0.00249 146 4XX -0.00005 0.00009 0.00012 -0.00638 -0.00611 147 4YY -0.00013 0.00006 -0.00003 -0.00643 -0.00590 148 4ZZ -0.00006 0.00003 -0.00006 -0.00634 -0.00607 149 4XY 0.00000 -0.00008 0.00004 -0.00009 0.00004 150 4XZ -0.00003 0.00006 0.00017 0.00020 0.00020 151 4YZ -0.00001 -0.00007 -0.00001 0.00008 0.00001 152 18 H 1S 0.00008 0.00015 -0.00017 -0.00001 0.00000 153 2S 0.00007 0.00012 0.00248 0.00023 0.00000 154 19 H 1S 0.00007 0.00009 0.00006 -0.00027 0.00008 155 2S -0.00002 0.00010 0.00031 0.00163 -0.00089 156 20 H 1S 0.00004 0.00011 0.00006 -0.00027 -0.00008 157 2S 0.00009 0.00003 0.00031 0.00163 0.00089 158 21 H 1S 0.00006 0.00011 -0.00010 -0.00021 0.00000 159 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 160 22 O 1S 0.95804 0.26004 -0.00006 -0.00003 0.00013 161 2S 0.02483 0.00682 0.00005 0.00011 0.00031 162 2PX -0.00012 -0.00002 -0.00010 0.00010 -0.00007 163 2PY -0.00085 -0.00021 0.00000 -0.00004 -0.00003 164 2PZ -0.00030 -0.00008 -0.00005 0.00003 -0.00003 165 3S 0.01277 0.00319 0.00094 -0.00008 -0.00324 166 3PX -0.00031 -0.00002 0.00058 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0.24782 131 4XX -0.00673 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.60644 140 2PY 0.75456 141 2PZ 0.64393 142 3S 0.48905 143 3PX 0.27368 144 3PY 0.17606 145 3PZ 0.24785 146 4XX -0.00673 147 4YY 0.00491 148 4ZZ -0.00147 149 4XY 0.01212 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54105 153 2S 0.30638 154 19 H 1S 0.52886 155 2S 0.31106 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54065 159 2S 0.33332 160 22 O 1S 1.99235 161 2S 0.89848 162 2PX 0.90465 163 2PY 0.96624 164 2PZ 1.04402 165 3S 1.01128 166 3PX 0.48635 167 3PY 0.56109 168 3PZ 0.60064 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90461 178 2PY 0.96620 179 2PZ 1.04405 180 3S 1.01132 181 3PX 0.48634 182 3PY 0.56110 183 3PZ 0.60068 184 4XX 0.00299 185 4YY -0.00141 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863715 0.513826 -0.040460 -0.030110 -0.024796 0.567587 2 C 0.513826 4.863802 0.567551 -0.024799 -0.030126 -0.040446 3 C -0.040460 0.567551 4.996763 0.371224 -0.035084 -0.023077 4 C -0.030110 -0.024799 0.371224 5.075078 0.329144 -0.035098 5 C -0.024796 -0.030126 -0.035084 0.329144 5.075114 0.371247 6 C 0.567587 -0.040446 -0.023077 -0.035098 0.371247 4.996724 7 H 0.366953 -0.050072 0.005864 -0.000116 0.005622 -0.049076 8 H -0.050070 0.366955 -0.049079 0.005622 -0.000116 0.005862 9 H 0.007059 -0.038392 0.361730 -0.053189 0.005215 0.000197 10 H -0.038389 0.007059 0.000197 0.005215 -0.053195 0.361725 11 H -0.005799 0.001824 0.002210 -0.035151 0.368637 -0.034280 12 H 0.003487 0.000900 0.001625 -0.028741 0.356897 -0.037725 13 H 0.001831 -0.005814 -0.034298 0.368646 -0.035159 0.002201 14 H 0.000898 0.003492 -0.037693 0.356922 -0.028746 0.001633 15 C 0.002091 0.002093 0.001061 0.000003 0.000003 0.001061 16 C -0.014278 -0.027140 -0.005090 -0.008677 -0.016328 0.108676 17 C -0.027132 -0.014266 0.108662 -0.016329 -0.008677 -0.005103 18 H -0.000028 -0.000027 0.000223 -0.000003 -0.000003 0.000223 19 H -0.000243 0.001156 0.001566 0.000178 -0.002074 -0.025391 20 H 0.001155 -0.000241 -0.025378 -0.002058 0.000177 0.001566 21 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 22 O 0.001628 0.002496 -0.000065 0.000172 0.000366 -0.020435 23 O 0.002490 0.001625 -0.020438 0.000367 0.000171 -0.000062 7 8 9 10 11 12 1 C 0.366953 -0.050070 0.007059 -0.038389 -0.005799 0.003487 2 C -0.050072 0.366955 -0.038392 0.007059 0.001824 0.000900 3 C 0.005864 -0.049079 0.361730 0.000197 0.002210 0.001625 4 C -0.000116 0.005622 -0.053189 0.005215 -0.035151 -0.028741 5 C 0.005622 -0.000116 0.005215 -0.053195 0.368637 0.356897 6 C -0.049076 0.005862 0.000197 0.361725 -0.034280 -0.037725 7 H 0.612042 -0.007056 -0.000146 -0.007911 -0.000064 -0.000185 8 H -0.007056 0.612040 -0.007911 -0.000146 -0.000002 0.000016 9 H -0.000146 -0.007911 0.610150 -0.000003 -0.000109 -0.000165 10 H -0.007911 -0.000146 -0.000003 0.610163 -0.000545 -0.001207 11 H -0.000064 -0.000002 -0.000109 -0.000545 0.601475 -0.043455 12 H -0.000185 0.000016 -0.000165 -0.001207 -0.043455 0.625284 13 H -0.000002 -0.000064 -0.000539 -0.000109 -0.010679 0.004714 14 H 0.000016 -0.000185 -0.001216 -0.000165 0.004708 -0.011487 15 C 0.000109 0.000109 -0.000074 -0.000074 0.000000 -0.000011 16 C 0.000047 0.000247 0.000944 -0.008926 0.002107 -0.005296 17 C 0.000247 0.000047 -0.008925 0.000944 0.000388 0.000464 18 H 0.000088 0.000088 0.000003 0.000003 0.000000 -0.000001 19 H -0.000105 0.000012 -0.000045 0.000007 -0.000275 0.007923 20 H 0.000012 -0.000105 0.000007 -0.000045 0.000014 -0.000512 21 H 0.000002 0.000002 0.000000 0.000000 0.000000 0.000001 22 O 0.000454 -0.000013 -0.000014 0.000694 -0.000024 0.000142 23 O -0.000013 0.000454 0.000695 -0.000014 -0.000001 -0.000004 13 14 15 16 17 18 1 C 0.001831 0.000898 0.002091 -0.014278 -0.027132 -0.000028 2 C -0.005814 0.003492 0.002093 -0.027140 -0.014266 -0.000027 3 C -0.034298 -0.037693 0.001061 -0.005090 0.108662 0.000223 4 C 0.368646 0.356922 0.000003 -0.008677 -0.016329 -0.000003 5 C -0.035159 -0.028746 0.000003 -0.016328 -0.008677 -0.000003 6 C 0.002201 0.001633 0.001061 0.108676 -0.005103 0.000223 7 H -0.000002 0.000016 0.000109 0.000047 0.000247 0.000088 8 H -0.000064 -0.000185 0.000109 0.000247 0.000047 0.000088 9 H -0.000539 -0.001216 -0.000074 0.000944 -0.008925 0.000003 10 H -0.000109 -0.000165 -0.000074 -0.008926 0.000944 0.000003 11 H -0.010679 0.004708 0.000000 0.002107 0.000388 0.000000 12 H 0.004714 -0.011487 -0.000011 -0.005296 0.000464 -0.000001 13 H 0.601469 -0.043444 0.000000 0.000388 0.002106 0.000000 14 H -0.043444 0.625210 -0.000011 0.000463 -0.005281 -0.000001 15 C 0.000000 -0.000011 4.653366 -0.062511 -0.062503 0.370045 16 C 0.000388 0.000463 -0.062511 4.925783 0.511407 0.005086 17 C 0.002106 -0.005281 -0.062503 0.511407 4.925731 0.005081 18 H 0.000000 -0.000001 0.370045 0.005086 0.005081 0.603131 19 H 0.000014 -0.000509 0.005511 0.363411 -0.045547 -0.000316 20 H -0.000275 0.007903 0.005512 -0.045546 0.363418 -0.000316 21 H 0.000000 0.000001 0.344934 0.005052 0.005056 -0.067664 22 O -0.000001 -0.000004 0.265688 0.232660 -0.040894 -0.034094 23 O -0.000024 0.000142 0.265648 -0.040892 0.232674 -0.034091 19 20 21 22 23 1 C -0.000243 0.001155 0.000173 0.001628 0.002490 2 C 0.001156 -0.000241 0.000173 0.002496 0.001625 3 C 0.001566 -0.025378 -0.000104 -0.000065 -0.020438 4 C 0.000178 -0.002058 0.000003 0.000172 0.000367 5 C -0.002074 0.000177 0.000003 0.000366 0.000171 6 C -0.025391 0.001566 -0.000104 -0.020435 -0.000062 7 H -0.000105 0.000012 0.000002 0.000454 -0.000013 8 H 0.000012 -0.000105 0.000002 -0.000013 0.000454 9 H -0.000045 0.000007 0.000000 -0.000014 0.000695 10 H 0.000007 -0.000045 0.000000 0.000694 -0.000014 11 H -0.000275 0.000014 0.000000 -0.000024 -0.000001 12 H 0.007923 -0.000512 0.000001 0.000142 -0.000004 13 H 0.000014 -0.000275 0.000000 -0.000001 -0.000024 14 H -0.000509 0.007903 0.000001 -0.000004 0.000142 15 C 0.005511 0.005512 0.344934 0.265688 0.265648 16 C 0.363411 -0.045546 0.005052 0.232660 -0.040892 17 C -0.045547 0.363418 0.005056 -0.040894 0.232674 18 H -0.000316 -0.000316 -0.067664 -0.034094 -0.034091 19 H 0.566932 -0.000242 0.000720 -0.034863 0.002094 20 H -0.000242 0.566936 0.000720 0.002096 -0.034869 21 H 0.000720 0.000720 0.685923 -0.050462 -0.050456 22 O -0.034863 0.002096 -0.050462 8.198815 -0.046004 23 O 0.002094 -0.034869 -0.050456 -0.046004 8.198874 Mulliken charges: 1 1 C -0.101591 2 C -0.101627 3 C -0.147910 4 C -0.278303 5 C -0.278293 6 C -0.147904 7 H 0.123294 8 H 0.123294 9 H 0.124727 10 H 0.124720 11 H 0.149020 12 H 0.127335 13 H 0.149038 14 H 0.127355 15 C 0.207947 16 C 0.078415 17 C 0.078432 18 H 0.152571 19 H 0.160085 20 H 0.160072 21 H 0.126031 22 O -0.478340 23 O -0.478367 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021703 2 C 0.021666 3 C -0.023183 4 C -0.001910 5 C -0.001938 6 C -0.023184 15 C 0.486549 16 C 0.238500 17 C 0.238504 22 O -0.478340 23 O -0.478367 APT charges: 1 1 C -0.068029 2 C -0.068116 3 C 0.096408 4 C 0.094275 5 C 0.094285 6 C 0.096368 7 H 0.007984 8 H 0.007980 9 H -0.023339 10 H -0.023355 11 H -0.051909 12 H -0.045924 13 H -0.051923 14 H -0.045903 15 C 0.812940 16 C 0.311577 17 C 0.311604 18 H -0.052782 19 H 0.010295 20 H 0.010304 21 H -0.128388 22 O -0.647201 23 O -0.647149 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060045 2 C -0.060136 3 C 0.073068 4 C -0.003551 5 C -0.003549 6 C 0.073012 15 C 0.631770 16 C 0.321872 17 C 0.321908 22 O -0.647201 23 O -0.647149 Electronic spatial extent (au): = 1485.2014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1279 Y= 0.0003 Z= -1.0837 Tot= 1.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5589 YY= -66.3033 ZZ= -62.1437 XY= 0.0006 XZ= 2.8256 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4431 YY= -2.3013 ZZ= 1.8582 XY= 0.0006 XZ= 2.8256 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7683 YYY= 0.0027 ZZZ= -0.9048 XYY= -4.0795 XXY= 0.0009 XXZ= 0.4504 XZZ= 11.0205 YZZ= -0.0007 YYZ= -2.8069 XYZ= -0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9243 YYYY= -453.5223 ZZZZ= -374.8360 XXXY= -0.0004 XXXZ= 18.8595 YYYX= -0.0006 YYYZ= 0.0000 ZZZX= 10.3928 ZZZY= 0.0089 XXYY= -281.2289 XXZZ= -255.2368 YYZZ= -134.5034 XXYZ= -0.0081 YYXZ= 1.1875 ZZXY= 0.0009 N-N= 6.491393154916D+02 E-N=-2.463386192509D+03 KE= 4.958692068655D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168157 29.026253 2 O -19.168148 29.026365 3 O -10.286025 15.888300 4 O -10.237381 15.880865 5 O -10.236773 15.892189 6 O -10.185786 15.881678 7 O -10.185615 15.887771 8 O -10.184999 15.890984 9 O -10.184982 15.885429 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102109 2.290490 13 O -1.006408 2.783787 14 O -0.830583 1.393772 15 O -0.761108 1.732921 16 O -0.735993 1.473515 17 O -0.729959 1.511905 18 O -0.641462 1.871432 19 O -0.607860 1.697537 20 O -0.606736 1.504361 21 O -0.585295 1.405904 22 O -0.528813 1.344164 23 O -0.500662 1.235562 24 O -0.494694 0.988578 25 O -0.470846 1.372440 26 O -0.453103 1.129913 27 O -0.451440 1.557973 28 O -0.439873 1.455814 29 O -0.408475 1.373780 30 O -0.397519 1.222855 31 O -0.388486 1.335480 32 O -0.379542 1.737693 33 O -0.362672 1.576405 34 O -0.351205 2.031715 35 O -0.345833 1.372177 36 O -0.328524 2.080383 37 O -0.322525 1.474021 38 O -0.317250 1.376130 39 O -0.274659 1.485538 40 O -0.196482 1.364408 41 O -0.190500 1.731414 42 V -0.004621 1.485936 43 V 0.015437 1.609551 44 V 0.080998 0.915244 45 V 0.109302 1.687712 46 V 0.112670 1.183830 47 V 0.119644 0.934066 48 V 0.130577 1.027748 49 V 0.133835 1.168673 50 V 0.145647 1.769782 51 V 0.154505 1.476267 52 V 0.169645 1.340362 53 V 0.171658 1.165753 54 V 0.175187 1.480937 55 V 0.180024 1.674155 56 V 0.197238 1.279925 57 V 0.202995 1.210198 58 V 0.212494 2.247282 59 V 0.242895 1.377379 60 V 0.243187 1.426330 61 V 0.247894 1.298370 62 V 0.305769 1.659865 63 V 0.317429 1.461571 64 V 0.328683 1.784289 65 V 0.375843 2.420545 66 V 0.435522 1.974822 67 V 0.470776 1.836007 68 V 0.482680 1.849606 69 V 0.487321 1.723995 70 V 0.505725 1.943346 71 V 0.530406 2.090662 72 V 0.534082 2.107306 73 V 0.546816 2.682739 74 V 0.570177 2.010589 75 V 0.573647 2.105193 76 V 0.582496 1.892950 77 V 0.582918 2.333085 78 V 0.605971 2.037453 79 V 0.626446 1.941512 80 V 0.646688 2.544735 81 V 0.651718 2.585735 82 V 0.680278 2.396446 83 V 0.691788 2.207549 84 V 0.725477 2.419966 85 V 0.738151 2.502927 86 V 0.747127 2.102317 87 V 0.763052 2.595282 88 V 0.804863 2.689997 89 V 0.813035 2.493318 90 V 0.824727 2.636059 91 V 0.835675 2.550289 92 V 0.847798 2.543740 93 V 0.849117 2.717442 94 V 0.859089 2.467729 95 V 0.866604 2.758900 96 V 0.882275 2.477062 97 V 0.888051 2.763377 98 V 0.891084 2.716581 99 V 0.897244 2.420984 100 V 0.904019 2.640492 101 V 0.919502 2.645823 102 V 0.950539 2.581743 103 V 0.962275 2.723107 104 V 0.973363 2.502758 105 V 0.985624 2.701527 106 V 1.011372 2.627143 107 V 1.053411 2.444202 108 V 1.076064 2.863565 109 V 1.120454 2.670005 110 V 1.129648 2.449010 111 V 1.140310 2.491416 112 V 1.148075 2.912612 113 V 1.199605 2.731496 114 V 1.202982 2.410234 115 V 1.251509 2.443002 116 V 1.289939 2.612966 117 V 1.314354 3.089384 118 V 1.329289 2.513628 119 V 1.399939 2.550953 120 V 1.415038 2.593805 121 V 1.441403 2.613735 122 V 1.462970 2.614738 123 V 1.486734 2.665555 124 V 1.533142 2.751260 125 V 1.563769 2.815605 126 V 1.584194 2.784721 127 V 1.629007 2.826497 128 V 1.643987 2.794611 129 V 1.679918 2.875248 130 V 1.732415 2.883782 131 V 1.746863 2.873385 132 V 1.759808 3.108684 133 V 1.792121 3.008182 134 V 1.857991 3.081157 135 V 1.870912 3.167579 136 V 1.893789 3.375249 137 V 1.898638 3.266138 138 V 1.944161 3.272874 139 V 1.961286 3.454065 140 V 1.963131 3.439621 141 V 1.988866 3.731521 142 V 2.013113 3.677769 143 V 2.015450 3.676067 144 V 2.023236 3.500412 145 V 2.059203 3.569039 146 V 2.077801 3.498370 147 V 2.098784 3.469732 148 V 2.113567 3.535408 149 V 2.181291 3.674333 150 V 2.183789 3.631717 151 V 2.237814 3.551401 152 V 2.261878 3.625909 153 V 2.278138 3.580656 154 V 2.279583 3.533919 155 V 2.316254 3.724361 156 V 2.318612 3.591516 157 V 2.372375 3.754084 158 V 2.414583 3.847198 159 V 2.448604 3.809339 160 V 2.459877 3.794969 161 V 2.464079 3.874469 162 V 2.482321 3.840194 163 V 2.510863 4.035280 164 V 2.550465 3.953342 165 V 2.590762 4.382920 166 V 2.633659 4.414790 167 V 2.648718 4.252925 168 V 2.674129 4.230527 169 V 2.691909 4.389561 170 V 2.701496 4.314881 171 V 2.754730 4.306742 172 V 2.767651 4.287731 173 V 2.803423 4.638433 174 V 2.888654 4.501872 175 V 2.896702 4.659993 176 V 2.943392 4.756897 177 V 3.132739 4.935537 178 V 3.137584 4.878511 179 V 4.011935 10.923939 180 V 4.124259 10.774101 181 V 4.127722 10.127455 182 V 4.223130 10.318003 183 V 4.288337 10.231761 184 V 4.360753 10.435552 185 V 4.379878 10.329409 186 V 4.448619 10.394581 187 V 4.509003 10.502744 188 V 4.603243 10.567454 189 V 4.870917 11.529504 Total kinetic energy from orbitals= 4.958692068655D+02 Exact polarizability: 113.356 -0.002 96.188 -1.769 -0.002 95.222 Approx polarizability: 162.479 -0.006 176.004 -16.891 -0.002 166.125 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 --- -520.8823 -6.3550 -4.6192 -4.4460 0.0003 0.0004 Low frequencies --- 0.0007 65.8750 110.9159 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1878230 6.7616492 5.4718245 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 -- -520.8823 65.8643 110.9152 Red. masses -- 7.0575 3.4202 2.2860 Frc consts -- 1.1282 0.0087 0.0166 IR Inten -- 0.5119 0.3406 1.2923 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 2 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 5 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 6 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 7 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.03 8 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 9 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 10 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 11 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 12 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 13 1 0.06 -0.02 0.15 0.01 0.00 0.33 -0.01 0.00 0.08 14 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 15 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 16 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 17 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 18 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 19 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 20 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 21 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 22 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 23 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 131.8529 162.6239 167.4933 Red. masses -- 4.4024 2.6032 4.6644 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0364 1.0791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.08 0.04 -0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 3 6 0.24 0.10 -0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 0.14 0.02 -0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 5 6 -0.14 0.02 0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 6 6 -0.24 0.10 0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 7 1 -0.13 0.04 0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 8 1 0.13 0.04 -0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 9 1 0.32 0.11 -0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 10 1 -0.32 0.11 0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 11 1 -0.20 -0.18 0.12 -0.10 -0.18 0.39 -0.05 0.00 0.14 12 1 -0.22 0.16 0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 13 1 0.20 -0.18 -0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 14 1 0.22 0.16 -0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 15 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 16 6 0.07 -0.05 -0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 17 6 -0.07 -0.05 0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 18 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 19 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 20 1 0.00 -0.04 0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 21 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.25 22 8 0.06 -0.05 -0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 23 8 -0.06 -0.05 0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 7 8 9 A A A Frequencies -- 232.5640 264.5576 391.1262 Red. masses -- 4.1726 4.1077 3.2718 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0752 0.7803 3.5641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 0.04 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 4 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 5 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 6 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 7 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 8 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 9 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 10 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 11 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 12 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 13 1 -0.02 0.21 0.29 0.18 0.01 -0.28 -0.05 -0.02 -0.30 14 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 15 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 16 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 17 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 18 1 0.00 0.12 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 19 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 20 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 21 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 22 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 23 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 10 11 12 A A A Frequencies -- 527.5143 549.2854 582.5699 Red. masses -- 3.2830 5.4812 3.8361 Frc consts -- 0.5383 0.9744 0.7671 IR Inten -- 3.0244 0.0083 1.1353 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.02 2 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.03 3 6 0.09 0.02 -0.05 -0.07 0.06 -0.16 0.07 0.03 -0.04 4 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 5 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 6 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 7 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.01 -0.09 8 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 9 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 10 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 11 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 12 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 13 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 14 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 15 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 16 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 17 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 18 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 19 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 20 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 21 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 22 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 23 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 13 14 15 A A A Frequencies -- 597.3762 700.9895 744.6339 Red. masses -- 5.4915 1.1696 6.5826 Frc consts -- 1.1546 0.3386 2.1505 IR Inten -- 2.4064 19.8442 1.5279 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.08 0.03 0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 3 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 5 6 -0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 6 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 7 1 0.04 0.22 0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 8 1 0.04 -0.22 0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 9 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 10 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 11 1 -0.09 0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 0.06 12 1 0.08 0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 13 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 0.03 0.06 14 1 0.09 -0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 15 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 16 6 0.06 0.02 -0.08 0.01 -0.02 0.02 0.11 0.03 0.07 17 6 0.06 -0.02 -0.08 0.01 0.02 0.02 0.11 -0.03 0.07 18 1 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 19 1 0.20 0.01 -0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 20 1 0.20 -0.01 -0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 21 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 22 8 0.00 -0.01 0.01 0.00 0.03 0.00 0.01 0.39 -0.01 23 8 0.00 0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 781.1965 817.5774 818.3550 Red. masses -- 1.1467 1.6010 1.5551 Frc consts -- 0.4123 0.6305 0.6136 IR Inten -- 15.4425 1.0635 26.5292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 2 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 4 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 5 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 6 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 7 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 8 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 9 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.03 0.00 0.02 10 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.03 0.00 -0.02 11 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 12 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 13 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 14 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 17 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 18 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 19 1 0.38 -0.18 -0.33 0.00 -0.02 0.04 -0.40 0.20 0.48 20 1 0.38 0.18 -0.33 0.00 -0.02 -0.04 0.40 0.20 -0.48 21 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 22 8 0.00 0.01 0.00 0.03 0.03 0.02 -0.01 0.03 -0.01 23 8 0.00 -0.01 0.00 -0.03 0.03 -0.02 0.01 0.03 0.01 19 20 21 A A A Frequencies -- 837.5958 849.3899 866.8481 Red. masses -- 1.9909 1.6201 3.8492 Frc consts -- 0.8229 0.6886 1.7042 IR Inten -- 0.6365 1.7948 11.9634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 3 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 5 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 6 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 7 1 -0.09 0.02 -0.05 0.26 0.01 -0.18 0.14 -0.01 -0.05 8 1 -0.09 -0.02 -0.04 0.26 -0.01 -0.19 -0.14 -0.01 0.05 9 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 10 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 11 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 12 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 13 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 14 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 19 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 20 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 21 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.8631 961.4484 961.7314 Red. masses -- 2.1422 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6568 0.1793 0.7960 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.06 0.02 -0.01 -0.12 -0.04 -0.03 2 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 0.12 -0.04 0.03 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.02 0.10 0.00 4 6 0.10 -0.04 0.11 0.02 0.04 0.01 -0.07 -0.04 -0.01 5 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 0.07 -0.04 0.01 6 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.01 0.10 0.00 7 1 -0.10 -0.23 0.24 -0.31 0.09 0.14 0.53 -0.12 -0.32 8 1 0.10 -0.23 -0.24 -0.31 -0.09 0.14 -0.53 -0.12 0.32 9 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.05 0.11 -0.11 10 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.04 0.11 0.11 11 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 12 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 13 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 14 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 16 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 17 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.03 -0.01 0.01 20 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.03 0.00 -0.01 21 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 972.1051 1008.1299 1016.8670 Red. masses -- 3.5435 1.7772 5.8230 Frc consts -- 1.9729 1.0642 3.5475 IR Inten -- 62.0124 6.3572 2.3120 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 -0.04 -0.03 2 6 -0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 0.04 -0.03 3 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 4 6 0.03 0.02 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 5 6 -0.03 0.02 -0.01 0.06 -0.03 0.06 0.02 0.03 0.01 6 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 7 1 0.01 0.02 0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 8 1 -0.01 0.02 -0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 9 1 0.07 -0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.04 10 1 -0.07 -0.03 0.00 0.51 -0.01 -0.25 0.12 -0.05 0.04 11 1 -0.02 0.03 -0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 12 1 0.02 0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 13 1 0.02 0.03 0.02 -0.05 -0.05 -0.05 -0.01 0.04 -0.02 14 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 15 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 16 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 17 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 18 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 19 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 20 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 21 1 0.00 0.24 0.00 0.00 0.01 0.00 0.42 0.00 0.20 22 8 0.06 -0.17 -0.02 0.01 -0.02 0.00 0.00 0.18 0.07 23 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 28 29 30 A A A Frequencies -- 1024.9435 1051.8535 1072.3513 Red. masses -- 2.8536 2.0158 1.8902 Frc consts -- 1.7662 1.3140 1.2807 IR Inten -- 4.6136 5.3955 82.5767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 -0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 2 6 -0.01 0.12 -0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 3 6 -0.04 0.13 0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 4 6 0.03 -0.15 0.05 -0.10 0.01 0.14 0.01 0.01 0.01 5 6 0.03 0.15 0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 6 6 -0.04 -0.14 0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 7 1 -0.17 -0.11 -0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 8 1 -0.17 0.11 -0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 9 1 0.19 0.16 0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 10 1 0.19 -0.16 0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 11 1 0.04 0.18 0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 12 1 0.18 0.30 0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 13 1 0.04 -0.18 0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 14 1 0.18 -0.30 0.14 0.40 0.13 0.19 0.02 -0.05 0.04 15 6 -0.03 0.00 -0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 16 6 0.02 -0.02 0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 17 6 0.02 0.02 0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 18 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 -0.05 19 1 0.05 -0.10 -0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 20 1 0.05 0.10 -0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 21 1 -0.03 0.00 -0.01 0.00 -0.04 0.00 -0.20 0.00 -0.12 22 8 -0.01 -0.02 -0.01 0.01 0.00 0.01 0.09 0.00 0.03 23 8 -0.01 0.02 -0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 31 32 33 A A A Frequencies -- 1080.2260 1111.3699 1163.9527 Red. masses -- 3.0198 1.7462 1.5056 Frc consts -- 2.0762 1.2708 1.2018 IR Inten -- 1.4112 4.7905 9.4172 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.10 0.04 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 0.01 -0.10 0.04 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 4 6 0.00 0.00 0.02 0.03 -0.11 0.04 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 0.03 0.11 0.04 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 7 1 0.02 -0.02 0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 8 1 -0.02 -0.02 -0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 9 1 0.01 -0.01 0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 10 1 -0.02 -0.01 -0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 11 1 0.01 -0.03 0.05 0.08 0.24 0.07 0.01 0.02 0.01 12 1 -0.03 0.03 -0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 13 1 -0.01 -0.03 -0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 14 1 0.03 0.03 0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 15 6 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 16 6 0.13 0.00 0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 17 6 -0.13 0.00 -0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 18 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 19 1 0.60 -0.08 -0.08 0.05 0.08 0.02 -0.07 -0.13 -0.07 20 1 -0.60 -0.07 0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 21 1 0.00 0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 22 8 -0.12 0.05 -0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 23 8 0.12 0.05 0.09 0.01 0.00 0.00 0.03 0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6585 1191.3241 1198.8770 Red. masses -- 1.1784 1.1627 1.9795 Frc consts -- 0.9794 0.9723 1.6764 IR Inten -- 65.0891 0.0075 235.9827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 2 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 -0.01 3 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 -0.01 0.00 0.00 4 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 5 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.02 0.02 -0.04 0.06 -0.01 0.00 0.00 7 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 -0.03 0.21 -0.13 8 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 -0.03 -0.21 -0.12 9 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 0.13 0.01 0.19 10 1 0.22 -0.02 0.34 0.24 -0.05 0.49 0.13 -0.01 0.19 11 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.02 12 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 -0.05 -0.12 -0.05 13 1 0.03 -0.01 0.04 0.04 -0.09 0.02 -0.04 0.10 -0.02 14 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 -0.05 0.12 -0.05 15 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 16 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 17 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 18 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 0.17 0.00 0.04 19 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 0.37 0.35 0.20 20 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 0.37 -0.35 0.20 21 1 0.03 0.00 0.05 0.00 0.01 0.00 0.02 0.00 -0.05 22 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 23 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 37 38 39 A A A Frequencies -- 1212.5225 1233.9266 1290.5937 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9328 0.9895 1.0718 IR Inten -- 0.3196 4.8061 3.6970 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 0.01 0.03 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 5 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 -0.01 0.03 6 6 0.00 0.00 0.00 -0.04 -0.01 0.03 -0.02 0.00 0.01 7 1 0.00 0.01 0.00 0.02 -0.17 0.09 0.01 0.02 -0.01 8 1 0.00 0.01 0.00 0.02 0.17 0.09 -0.01 0.02 0.01 9 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 -0.01 -0.01 10 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.03 -0.01 0.01 11 1 0.00 0.00 0.00 0.25 0.43 0.28 0.16 0.48 0.15 12 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 -0.09 -0.42 -0.14 13 1 0.00 0.00 0.00 0.25 -0.43 0.28 -0.16 0.48 -0.15 14 1 0.00 0.00 0.00 -0.15 0.22 -0.15 0.09 -0.42 0.14 15 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.03 -0.01 0.00 0.00 0.01 0.01 0.01 17 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.01 -0.01 18 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 19 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 -0.03 -0.06 -0.04 20 1 0.03 -0.08 0.02 0.11 -0.06 0.01 0.03 -0.06 0.04 21 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 22 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0110 1324.0161 1370.2905 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8632 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 5 6 0.00 0.00 -0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 6 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 7 1 0.00 0.01 -0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 8 1 0.00 0.01 0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 9 1 0.00 0.00 0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 10 1 0.00 0.00 -0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 11 1 -0.02 -0.07 -0.03 0.13 0.27 0.13 -0.13 -0.29 -0.13 12 1 0.00 0.07 0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 13 1 0.02 -0.06 0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 14 1 -0.01 0.07 -0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 17 6 -0.06 0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 18 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.36 -0.46 -0.22 0.14 0.07 0.02 0.01 0.00 0.00 20 1 0.36 -0.46 0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 21 1 0.00 0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1383 1459.6579 1461.2716 Red. masses -- 1.5824 1.3464 2.8437 Frc consts -- 1.8408 1.6901 3.5776 IR Inten -- 2.7880 5.4409 58.7831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 5 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 6 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 7 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 8 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 9 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 10 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 11 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 12 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 13 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 14 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 16 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 17 6 0.00 0.00 0.00 0.04 -0.03 0.04 0.07 -0.23 0.01 18 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 19 1 0.00 0.00 0.00 0.11 0.15 0.05 -0.41 -0.16 -0.17 20 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 21 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 22 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 23 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 46 47 48 A A A Frequencies -- 1483.5610 1518.1607 1539.0082 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.7030 0.8049 9.8877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 2 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 3 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 4 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 5 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 6 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 7 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 8 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 9 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 10 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 11 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 12 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 13 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 14 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 17 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 19 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 20 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 21 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1568.9801 1573.4950 1613.1462 Red. masses -- 2.7062 1.2320 3.8025 Frc consts -- 3.9250 1.7972 5.8300 IR Inten -- 18.6227 1.2366 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.22 2 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.21 3 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 4 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 5 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 6 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 7 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 8 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 9 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 10 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 11 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 12 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 13 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 14 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 15 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 16 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 17 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 18 1 -0.38 0.00 0.12 0.67 0.00 -0.19 0.00 0.00 0.00 19 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 20 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 21 1 -0.23 0.00 -0.35 0.38 0.00 0.57 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7589 3016.4999 3032.3251 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5609 5.6902 5.7455 IR Inten -- 203.7064 36.2155 76.3429 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 0.04 0.03 0.02 -0.03 -0.03 -0.02 5 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 11 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.47 -0.16 -0.14 12 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.11 -0.16 0.44 13 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.51 0.17 -0.15 14 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.15 0.39 15 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4183 3058.2825 3111.3960 Red. masses -- 1.1031 1.1034 1.0958 Frc consts -- 5.9805 6.0807 6.2501 IR Inten -- 3.8782 54.7753 40.9845 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 -0.04 0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 5 6 0.04 0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 -0.38 0.14 0.09 -0.42 0.15 0.10 0.00 0.00 0.00 12 1 -0.10 -0.20 0.52 -0.10 -0.19 0.49 0.00 0.00 0.00 13 1 0.33 0.12 -0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 14 1 0.11 -0.21 -0.56 -0.10 0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 0.22 0.00 0.96 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3549 3163.3344 3182.7962 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9885 2.4091 29.7022 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 7 1 -0.13 -0.16 -0.24 0.08 0.10 0.16 0.26 0.31 0.49 8 1 0.13 -0.16 0.24 0.09 -0.11 0.16 -0.26 0.31 -0.49 9 1 -0.08 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 10 1 0.09 0.63 -0.03 -0.09 -0.66 0.03 0.04 0.31 -0.02 11 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 13 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6269 3240.2611 3259.6426 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7381 6.9029 IR Inten -- 25.2849 0.3579 8.2234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 17 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.21 -0.43 0.52 -0.20 0.44 -0.51 20 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 -0.20 -0.44 -0.51 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.912841806.515641946.00763 X 0.99964 0.00001 0.02684 Y -0.00001 1.00000 -0.00004 Z -0.02684 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95337 0.99902 0.92741 1 imaginary frequencies ignored. Zero-point vibrational energy 507883.6 (Joules/Mol) 121.38709 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 159.58 189.71 233.98 240.99 (Kelvin) 334.61 380.64 562.74 758.97 790.30 838.19 859.49 1008.57 1071.36 1123.97 1176.31 1177.43 1205.11 1222.08 1247.20 1332.11 1383.31 1383.72 1398.64 1450.47 1463.04 1474.66 1513.38 1542.87 1554.20 1599.01 1674.67 1708.77 1714.05 1724.91 1744.55 1775.34 1856.87 1877.62 1904.96 1971.54 2021.68 2100.12 2102.44 2134.51 2184.29 2214.29 2257.41 2263.91 2320.95 4268.50 4340.07 4362.83 4364.41 4400.18 4476.60 4547.04 4551.33 4579.33 4602.10 4662.01 4689.89 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158434 Sum of electronic and zero-point Energies= -500.297144 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332152 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.639 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.107 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.253 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.463 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.632 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133494D-72 -72.874539 -167.799827 Total V=0 0.126681D+17 16.102711 37.077863 Vib (Bot) 0.280690D-86 -86.551773 -199.292823 Vib (Bot) 1 0.313304D+01 0.495965 1.142002 Vib (Bot) 2 0.184620D+01 0.266279 0.613130 Vib (Bot) 3 0.154543D+01 0.189051 0.435305 Vib (Bot) 4 0.124214D+01 0.094170 0.216834 Vib (Bot) 5 0.120417D+01 0.080686 0.185787 Vib (Bot) 6 0.845945D+00 -0.072658 -0.167300 Vib (Bot) 7 0.732518D+00 -0.135182 -0.311267 Vib (Bot) 8 0.458641D+00 -0.338528 -0.779489 Vib (Bot) 9 0.303876D+00 -0.517303 -1.191135 Vib (Bot) 10 0.285899D+00 -0.543787 -1.252117 Vib (Bot) 11 0.260895D+00 -0.583534 -1.343636 Vib (Bot) 12 0.250634D+00 -0.600961 -1.383763 Vib (V=0) 0.266365D+03 2.425477 5.584867 Vib (V=0) 1 0.367268D+01 0.564983 1.300922 Vib (V=0) 2 0.241271D+01 0.382505 0.880751 Vib (V=0) 3 0.212431D+01 0.327217 0.753445 Vib (V=0) 4 0.183899D+01 0.264580 0.609219 Vib (V=0) 5 0.180385D+01 0.256200 0.589921 Vib (V=0) 6 0.148266D+01 0.171042 0.393839 Vib (V=0) 7 0.138690D+01 0.142044 0.327068 Vib (V=0) 8 0.117849D+01 0.071327 0.164235 Vib (V=0) 9 0.108510D+01 0.035469 0.081671 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026931 0.062011 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645142D+06 5.809655 13.377225 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000281 -0.000000806 -0.000001572 2 6 -0.000003829 -0.000000147 -0.000002782 3 6 0.000001065 0.000000225 0.000002891 4 6 -0.000002283 -0.000000189 -0.000001425 5 6 0.000001201 -0.000000291 -0.000001167 6 6 0.000001433 -0.000000946 0.000001999 7 1 0.000001138 -0.000000049 -0.000000054 8 1 0.000001343 -0.000000424 -0.000000065 9 1 0.000001016 0.000000403 0.000000315 10 1 0.000000352 -0.000000055 0.000001618 11 1 -0.000000594 0.000000394 -0.000000149 12 1 0.000000302 -0.000000140 -0.000001366 13 1 -0.000000207 0.000000847 -0.000003264 14 1 -0.000002654 -0.000000608 -0.000000850 15 6 0.000004944 0.000031022 -0.000006420 16 6 -0.000014704 0.000006778 0.000002366 17 6 -0.000005690 0.000001149 -0.000006007 18 1 -0.000000006 -0.000003039 0.000001985 19 1 -0.000000295 0.000003064 -0.000001204 20 1 -0.000001241 0.000000865 0.000000524 21 1 -0.000000837 0.000005481 0.000002865 22 8 0.000017591 -0.000022158 0.000007003 23 8 0.000001674 -0.000021377 0.000004759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031022 RMS 0.000006421 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020087 RMS 0.000003058 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 --- -0.03048 0.00063 0.00207 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03513 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07162 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13269 0.14273 0.18200 0.19475 Eigenvalues --- 0.24539 0.25586 0.26775 0.27963 0.28374 Eigenvalues --- 0.31354 0.31973 0.32373 0.32977 0.33211 Eigenvalues --- 0.33249 0.33663 0.34738 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37098 0.37100 0.40585 Eigenvalues --- 0.42544 0.43451 0.44315 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56947 -0.56944 -0.17310 0.17303 0.15254 D82 D11 D5 D44 D17 1 -0.15249 -0.12040 0.12039 -0.11464 0.11461 Angle between quadratic step and forces= 80.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036326 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66722 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34850 0.00000 0.00000 -0.00017 -0.00017 4.34833 R9 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R15 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34835 0.00000 0.00000 -0.00003 -0.00003 4.34832 R17 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R18 2.08725 0.00000 0.00000 0.00001 0.00001 2.08725 R19 2.68432 0.00002 0.00000 0.00007 0.00007 2.68440 R20 2.68450 -0.00002 0.00000 -0.00011 -0.00011 2.68440 R21 2.61423 0.00000 0.00000 0.00001 0.00001 2.61425 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63211 0.00000 0.00000 0.00001 0.00001 2.63212 R24 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63213 -0.00001 0.00000 0.00000 0.00000 2.63212 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A4 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A7 2.10597 0.00000 0.00000 0.00010 0.00010 2.10607 A8 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A9 1.69856 0.00000 0.00000 -0.00007 -0.00007 1.69849 A10 2.02372 0.00000 0.00000 -0.00003 -0.00003 2.02368 A11 1.64402 0.00000 0.00000 -0.00009 -0.00009 1.64393 A12 1.73620 0.00000 0.00000 0.00006 0.00006 1.73626 A13 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A14 1.88591 0.00000 0.00000 0.00006 0.00006 1.88597 A15 1.92278 0.00000 0.00000 -0.00005 -0.00005 1.92274 A16 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A17 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A18 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A19 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A20 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A21 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A22 1.88602 0.00000 0.00000 -0.00005 -0.00005 1.88597 A23 1.92271 0.00000 0.00000 0.00003 0.00003 1.92274 A24 1.83822 0.00000 0.00000 0.00003 0.00003 1.83825 A25 2.10615 0.00000 0.00000 -0.00008 -0.00008 2.10607 A26 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A27 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A28 2.02365 0.00000 0.00000 0.00003 0.00003 2.02368 A29 1.64378 0.00000 0.00000 0.00015 0.00015 1.64394 A30 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A31 1.93003 0.00000 0.00000 0.00002 0.00002 1.93005 A32 1.91225 0.00000 0.00000 -0.00004 -0.00004 1.91220 A33 1.91217 0.00000 0.00000 0.00003 0.00003 1.91220 A34 1.91794 0.00001 0.00000 0.00001 0.00001 1.91795 A35 1.91794 0.00000 0.00000 0.00000 0.00000 1.91795 A36 1.87263 0.00000 0.00000 -0.00002 -0.00002 1.87260 A37 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A38 1.54588 0.00000 0.00000 0.00018 0.00018 1.54605 A39 1.78506 -0.00001 0.00000 -0.00023 -0.00023 1.78483 A40 2.22094 0.00000 0.00000 -0.00005 -0.00005 2.22089 A41 1.90153 0.00000 0.00000 0.00002 0.00002 1.90156 A42 2.03259 0.00000 0.00000 0.00005 0.00005 2.03264 A43 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A44 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A45 1.78488 -0.00001 0.00000 -0.00005 -0.00005 1.78483 A46 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A47 1.90161 0.00000 0.00000 -0.00006 -0.00006 1.90156 A48 2.03259 0.00000 0.00000 0.00006 0.00006 2.03264 A49 1.84734 -0.00001 0.00000 -0.00012 -0.00012 1.84721 A50 1.84725 0.00000 0.00000 -0.00004 -0.00004 1.84721 D1 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D2 2.89282 0.00000 0.00000 0.00017 0.00017 2.89298 D3 -2.89313 0.00000 0.00000 0.00015 0.00015 -2.89298 D4 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D5 0.58091 0.00000 0.00000 0.00005 0.00005 0.58096 D6 -2.98717 0.00000 0.00000 -0.00008 -0.00008 -2.98724 D7 -1.15225 0.00000 0.00000 -0.00009 -0.00009 -1.15234 D8 -2.81029 0.00000 0.00000 0.00010 0.00010 -2.81018 D9 -0.09518 0.00000 0.00000 -0.00003 -0.00003 -0.09520 D10 1.73974 0.00000 0.00000 -0.00004 -0.00004 1.73970 D11 -0.58105 0.00000 0.00000 0.00009 0.00009 -0.58096 D12 2.98726 0.00000 0.00000 -0.00002 -0.00002 2.98724 D13 1.15238 0.00000 0.00000 -0.00004 -0.00004 1.15234 D14 2.81006 0.00000 0.00000 0.00012 0.00012 2.81018 D15 0.09519 0.00000 0.00000 0.00001 0.00001 0.09520 D16 -1.73969 0.00000 0.00000 -0.00001 -0.00001 -1.73970 D17 0.55112 0.00000 0.00000 -0.00065 -0.00065 0.55047 D18 -1.55739 0.00000 0.00000 -0.00070 -0.00070 -1.55809 D19 2.72611 0.00000 0.00000 -0.00069 -0.00069 2.72542 D20 -3.00480 0.00000 0.00000 -0.00054 -0.00054 -3.00534 D21 1.16988 0.00000 0.00000 -0.00060 -0.00060 1.16928 D22 -0.82981 0.00000 0.00000 -0.00058 -0.00058 -0.83039 D23 -1.21290 0.00000 0.00000 -0.00053 -0.00053 -1.21342 D24 2.96178 0.00000 0.00000 -0.00058 -0.00058 2.96120 D25 0.96209 0.00000 0.00000 -0.00056 -0.00056 0.96153 D26 -0.99618 0.00000 0.00000 -0.00033 -0.00033 -0.99651 D27 3.04022 0.00000 0.00000 -0.00035 -0.00035 3.03986 D28 1.00185 0.00000 0.00000 -0.00040 -0.00040 1.00145 D29 1.12731 0.00000 0.00000 -0.00026 -0.00026 1.12706 D30 -1.11947 0.00000 0.00000 -0.00028 -0.00028 -1.11975 D31 3.12535 0.00000 0.00000 -0.00033 -0.00033 3.12502 D32 -3.11036 0.00000 0.00000 -0.00030 -0.00030 -3.11066 D33 0.92604 0.00000 0.00000 -0.00032 -0.00032 0.92572 D34 -1.11233 0.00000 0.00000 -0.00037 -0.00037 -1.11270 D35 -0.00084 0.00000 0.00000 0.00084 0.00084 0.00000 D36 -2.09822 0.00000 0.00000 0.00091 0.00091 -2.09731 D37 2.16644 0.00000 0.00000 0.00088 0.00088 2.16732 D38 2.09640 0.00000 0.00000 0.00092 0.00092 2.09732 D39 -0.00098 0.00000 0.00000 0.00099 0.00099 0.00000 D40 -2.01951 0.00000 0.00000 0.00096 0.00096 -2.01855 D41 -2.16822 0.00000 0.00000 0.00091 0.00091 -2.16731 D42 2.01758 0.00000 0.00000 0.00097 0.00097 2.01855 D43 -0.00094 0.00000 0.00000 0.00094 0.00094 0.00000 D44 -0.54986 0.00000 0.00000 -0.00061 -0.00061 -0.55048 D45 3.00582 0.00000 0.00000 -0.00048 -0.00048 3.00534 D46 1.21399 0.00000 0.00000 -0.00057 -0.00057 1.21342 D47 1.55873 0.00000 0.00000 -0.00065 -0.00065 1.55809 D48 -1.16877 0.00000 0.00000 -0.00052 -0.00052 -1.16928 D49 -2.96060 0.00000 0.00000 -0.00060 -0.00060 -2.96120 D50 -2.72480 0.00000 0.00000 -0.00063 -0.00063 -2.72543 D51 0.83088 0.00000 0.00000 -0.00050 -0.00050 0.83039 D52 -0.96095 0.00000 0.00000 -0.00058 -0.00058 -0.96153 D53 0.99679 0.00000 0.00000 -0.00028 -0.00028 0.99651 D54 -3.03959 0.00000 0.00000 -0.00028 -0.00028 -3.03987 D55 -1.00124 0.00000 0.00000 -0.00021 -0.00021 -1.00145 D56 -1.12683 0.00000 0.00000 -0.00023 -0.00023 -1.12706 D57 1.11997 0.00000 0.00000 -0.00022 -0.00022 1.11975 D58 -3.12487 0.00000 0.00000 -0.00015 -0.00015 -3.12502 D59 3.11095 0.00000 0.00000 -0.00030 -0.00030 3.11065 D60 -0.92543 0.00000 0.00000 -0.00029 -0.00029 -0.92572 D61 1.11292 0.00000 0.00000 -0.00022 -0.00022 1.11270 D62 -2.37549 0.00000 0.00000 -0.00055 -0.00055 -2.37604 D63 1.78380 0.00000 0.00000 -0.00055 -0.00055 1.78324 D64 -0.30089 0.00000 0.00000 -0.00055 -0.00055 -0.30144 D65 2.37543 0.00000 0.00000 0.00061 0.00061 2.37604 D66 -1.78390 0.00000 0.00000 0.00066 0.00066 -1.78324 D67 0.30078 0.00000 0.00000 0.00066 0.00066 0.30144 D68 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D69 1.77248 0.00000 0.00000 0.00037 0.00037 1.77285 D70 -1.91836 0.00001 0.00000 0.00042 0.00042 -1.91794 D71 -1.77300 0.00000 0.00000 0.00015 0.00015 -1.77285 D72 -0.00017 0.00000 0.00000 0.00016 0.00016 0.00000 D73 2.59218 0.00000 0.00000 0.00022 0.00022 2.59240 D74 1.91785 -0.00001 0.00000 0.00009 0.00009 1.91794 D75 -2.59250 0.00000 0.00000 0.00011 0.00011 -2.59240 D76 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D77 2.16053 0.00000 0.00000 0.00013 0.00013 2.16065 D78 0.18693 0.00000 0.00000 0.00024 0.00024 0.18717 D79 -2.47196 0.00000 0.00000 0.00022 0.00022 -2.47174 D80 -2.16017 0.00000 0.00000 -0.00049 -0.00049 -2.16066 D81 -0.18666 0.00000 0.00000 -0.00051 -0.00051 -0.18717 D82 2.47221 0.00000 0.00000 -0.00047 -0.00047 2.47174 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001694 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-1.411391D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,17) 2.3011 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0983 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0983 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,16) 2.301 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4206 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5418 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.762 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1298 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5405 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.762 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1321 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6633 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0018 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.3205 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9504 -DE/DX = 0.0 ! ! A11 A(4,3,17) 94.1955 -DE/DX = 0.0 ! ! A12 A(9,3,17) 99.477 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8258 -DE/DX = 0.0 ! ! A14 A(3,4,13) 108.0547 -DE/DX = 0.0 ! ! A15 A(3,4,14) 110.1675 -DE/DX = 0.0 ! ! A16 A(5,4,13) 109.1833 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.9627 -DE/DX = 0.0 ! ! A18 A(13,4,14) 105.325 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8251 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.1842 -DE/DX = 0.0 ! ! A21 A(4,5,12) 110.9635 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.061 -DE/DX = 0.0 ! ! A23 A(6,5,12) 110.163 -DE/DX = 0.0 ! ! A24 A(11,5,12) 105.3222 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6733 -DE/DX = 0.0 ! ! A26 A(1,6,10) 119.0009 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.3181 -DE/DX = 0.0 ! ! A28 A(5,6,10) 115.9467 -DE/DX = 0.0 ! ! A29 A(5,6,16) 94.1817 -DE/DX = 0.0 ! ! A30 A(10,6,16) 99.4804 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5826 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5637 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5592 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8896 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8901 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2937 -DE/DX = 0.0 ! ! A37 A(6,16,17) 107.0509 -DE/DX = 0.0 ! ! A38 A(6,16,19) 88.5722 -DE/DX = 0.0 ! ! A39 A(6,16,22) 102.2766 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2505 -DE/DX = 0.0 ! ! A41 A(17,16,22) 108.9498 -DE/DX = 0.0 ! ! A42 A(19,16,22) 116.4589 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.0494 -DE/DX = 0.0 ! ! A44 A(3,17,20) 88.5825 -DE/DX = 0.0 ! ! A45 A(3,17,23) 102.266 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2463 -DE/DX = 0.0 ! ! A47 A(16,17,23) 108.9543 -DE/DX = 0.0 ! ! A48 A(20,17,23) 116.4586 -DE/DX = 0.0 ! ! A49 A(15,22,16) 105.8445 -DE/DX = 0.0 ! ! A50 A(15,23,17) 105.8397 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0116 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.7463 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7643 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0064 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.2836 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -171.152 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -66.0191 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -161.0175 -DE/DX = 0.0 ! ! D9 D(7,1,6,10) -5.4532 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 99.6798 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.2915 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1574 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 66.0267 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.0048 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.4537 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) -99.677 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.5769 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) -89.2318 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 156.1945 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.1622 -DE/DX = 0.0 ! ! D21 D(9,3,4,13) 67.0291 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -47.5446 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) -69.4939 -DE/DX = 0.0 ! ! D24 D(17,3,4,13) 169.6973 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) 55.1236 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -57.0772 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) 174.1915 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) 57.4017 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) 64.5903 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) -64.141 -DE/DX = 0.0 ! ! D31 D(4,3,17,23) 179.0692 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) -178.2105 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 53.0582 -DE/DX = 0.0 ! ! D34 D(9,3,17,23) -63.7316 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0481 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -120.2191 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) 124.1279 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 120.1148 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) -0.0563 -DE/DX = 0.0 ! ! D40 D(13,4,5,12) -115.7093 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -124.2299 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 115.5991 -DE/DX = 0.0 ! ! D43 D(14,4,5,12) -0.0539 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -31.5049 -DE/DX = 0.0 ! ! D45 D(4,5,6,10) 172.2208 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 69.5565 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 89.3089 -DE/DX = 0.0 ! ! D48 D(11,5,6,10) -66.9654 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -169.6297 -DE/DX = 0.0 ! ! D50 D(12,5,6,1) -156.1196 -DE/DX = 0.0 ! ! D51 D(12,5,6,10) 47.6061 -DE/DX = 0.0 ! ! D52 D(12,5,6,16) -55.0582 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) 57.112 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) -174.1557 -DE/DX = 0.0 ! ! D55 D(1,6,16,22) -57.367 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) -64.5626 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) 64.1697 -DE/DX = 0.0 ! ! D58 D(5,6,16,22) -179.0416 -DE/DX = 0.0 ! ! D59 D(10,6,16,17) 178.2446 -DE/DX = 0.0 ! ! D60 D(10,6,16,19) -53.0231 -DE/DX = 0.0 ! ! D61 D(10,6,16,22) 63.7656 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -136.1053 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 102.2041 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) -17.2397 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 136.1019 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -102.21 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) 17.2335 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) -0.0201 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 101.5557 -DE/DX = 0.0 ! ! D70 D(6,16,17,23) -109.914 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -101.5853 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0095 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) 148.5208 -DE/DX = 0.0 ! ! D74 D(22,16,17,3) 109.8847 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) -148.5396 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) -0.0092 -DE/DX = 0.0 ! ! D77 D(6,16,22,15) 123.7891 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) 10.7105 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) -141.6329 -DE/DX = 0.0 ! ! D80 D(3,17,23,15) -123.7687 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) -10.6949 -DE/DX = 0.0 ! ! 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THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 9 minutes 52.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 18:57:10 2018.