Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4680. 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 22-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\E XO\SM_TS_631.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.73281 0.73091 -0.92901 C -1.11467 1.35401 0.09009 C -1.18351 -1.35702 0.03527 C 0.73871 -0.68534 -0.97648 H 0.5603 1.36296 -1.78849 H 0.53979 -1.27417 -1.85944 C -2.08353 0.73372 -0.7215 H -2.63975 1.31222 -1.45627 C -2.11141 -0.65625 -0.75273 H -2.69055 -1.1774 -1.51265 H -1.11191 -2.43787 -0.07574 H -1.01158 2.43723 0.04111 C -0.81964 -0.81823 1.40578 H -1.56055 -1.18994 2.12727 H 0.1406 -1.24268 1.7201 C -0.80021 0.73921 1.44304 H -1.55359 1.09569 2.15855 H 0.16067 1.12274 1.80369 O 1.82146 -1.1465 -0.23482 O 1.82494 1.1413 -0.16223 C 2.37678 -0.02239 0.43836 H 2.11679 -0.05778 1.50558 H 3.46661 -0.02098 0.31577 Add virtual bond connecting atoms C2 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C3 and C4 Dist= 4.30D+00. Add virtual bond connecting atoms H15 and H22 Dist= 4.37D+00. Add virtual bond connecting atoms H18 and H22 Dist= 4.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4171 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0807 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.3961 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4079 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.519 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.2737 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4046 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5169 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0798 calculate D2E/DX2 analytically ! ! R13 R(4,19) 1.3911 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0881 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3906 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0959 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.558 calculate D2E/DX2 analytically ! ! R20 R(15,22) 2.3142 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0985 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0957 calculate D2E/DX2 analytically ! ! R23 R(18,22) 2.3041 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4231 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4211 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.099 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0967 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.5824 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 93.9396 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 108.6172 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 123.9547 calculate D2E/DX2 analytically ! ! A5 A(4,1,20) 107.9947 calculate D2E/DX2 analytically ! ! A6 A(5,1,20) 112.9385 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 100.7241 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 100.4489 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 97.1296 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 118.5137 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 118.5276 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 115.0228 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 99.2919 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 101.0859 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 95.4122 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 118.7801 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 119.2168 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 115.398 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 106.0705 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 124.8647 calculate D2E/DX2 analytically ! ! A21 A(1,4,19) 108.4635 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 92.6963 calculate D2E/DX2 analytically ! ! A23 A(3,4,19) 108.8355 calculate D2E/DX2 analytically ! ! A24 A(6,4,19) 113.49 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 120.452 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 117.8479 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 120.3989 calculate D2E/DX2 analytically ! ! A28 A(3,9,7) 118.218 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 120.2879 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 120.3296 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 108.1382 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.3746 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.3125 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7502 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.319 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 111.677 calculate D2E/DX2 analytically ! ! A37 A(13,15,22) 121.5574 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.3781 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 107.869 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 109.4539 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 109.3558 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 111.6372 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.8715 calculate D2E/DX2 analytically ! ! A44 A(16,18,22) 121.5074 calculate D2E/DX2 analytically ! ! A45 A(4,19,21) 107.1018 calculate D2E/DX2 analytically ! ! A46 A(1,20,21) 107.1686 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.1813 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.9749 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.6282 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 110.1768 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7305 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.1008 calculate D2E/DX2 analytically ! ! A53 A(15,22,18) 61.6639 calculate D2E/DX2 analytically ! ! A54 A(15,22,21) 107.9702 calculate D2E/DX2 analytically ! ! A55 A(18,22,21) 108.0579 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -56.7906 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -178.7267 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 64.1098 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 70.7353 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -51.2008 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -168.3643 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,7) -173.4517 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,12) 64.6122 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,16) -52.5512 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.1683 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 105.2601 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,19) -116.6011 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -107.3051 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) -2.2133 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,19) 135.9255 calculate D2E/DX2 analytically ! ! D16 D(20,1,4,3) 117.2359 calculate D2E/DX2 analytically ! ! D17 D(20,1,4,6) -137.6723 calculate D2E/DX2 analytically ! ! D18 D(20,1,4,19) 0.4665 calculate D2E/DX2 analytically ! ! D19 D(2,1,20,21) 107.2183 calculate D2E/DX2 analytically ! ! D20 D(4,1,20,21) -9.1777 calculate D2E/DX2 analytically ! ! D21 D(5,1,20,21) -149.9968 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -101.7678 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) 65.2586 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,8) 6.4692 calculate D2E/DX2 analytically ! ! D25 D(12,2,7,9) 173.4957 calculate D2E/DX2 analytically ! ! D26 D(16,2,7,8) 153.9484 calculate D2E/DX2 analytically ! ! D27 D(16,2,7,9) -39.0252 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,13) -68.8551 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,17) 170.5257 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,18) 55.7787 calculate D2E/DX2 analytically ! ! D31 D(7,2,16,13) 37.491 calculate D2E/DX2 analytically ! ! D32 D(7,2,16,17) -83.1283 calculate D2E/DX2 analytically ! ! D33 D(7,2,16,18) 162.1247 calculate D2E/DX2 analytically ! ! D34 D(12,2,16,13) -173.9305 calculate D2E/DX2 analytically ! ! D35 D(12,2,16,17) 65.4503 calculate D2E/DX2 analytically ! ! D36 D(12,2,16,18) -49.2968 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,1) 56.2206 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,6) -71.3049 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,19) 172.7396 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) 178.171 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,6) 50.6455 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,19) -65.31 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -64.598 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,6) 167.8765 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,19) 51.9211 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,7) -64.1924 calculate D2E/DX2 analytically ! ! D47 D(4,3,9,10) 103.5176 calculate D2E/DX2 analytically ! ! D48 D(11,3,9,7) -172.3824 calculate D2E/DX2 analytically ! ! D49 D(11,3,9,10) -4.6724 calculate D2E/DX2 analytically ! ! D50 D(13,3,9,7) 37.4035 calculate D2E/DX2 analytically ! ! D51 D(13,3,9,10) -154.8865 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -170.3507 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) -55.6434 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,16) 68.9362 calculate D2E/DX2 analytically ! ! D55 D(9,3,13,14) 85.8326 calculate D2E/DX2 analytically ! ! D56 D(9,3,13,15) -159.46 calculate D2E/DX2 analytically ! ! D57 D(9,3,13,16) -34.8804 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,14) -65.3525 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,15) 49.3549 calculate D2E/DX2 analytically ! ! D60 D(11,3,13,16) 173.9344 calculate D2E/DX2 analytically ! ! D61 D(1,4,19,21) 8.4179 calculate D2E/DX2 analytically ! ! D62 D(3,4,19,21) -106.5589 calculate D2E/DX2 analytically ! ! D63 D(6,4,19,21) 151.761 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,3) 0.6454 calculate D2E/DX2 analytically ! ! D65 D(2,7,9,10) -167.0593 calculate D2E/DX2 analytically ! ! D66 D(8,7,9,3) 167.679 calculate D2E/DX2 analytically ! ! D67 D(8,7,9,10) -0.0256 calculate D2E/DX2 analytically ! ! D68 D(3,13,15,22) 99.2587 calculate D2E/DX2 analytically ! ! D69 D(14,13,15,22) -144.5065 calculate D2E/DX2 analytically ! ! D70 D(16,13,15,22) -25.6907 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -1.4858 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 118.2727 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -124.9076 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -121.5157 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -1.7572 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 115.0625 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 121.8127 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -118.4288 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -1.609 calculate D2E/DX2 analytically ! ! D80 D(13,15,22,18) 28.8705 calculate D2E/DX2 analytically ! ! D81 D(13,15,22,21) -72.3936 calculate D2E/DX2 analytically ! ! D82 D(2,16,18,22) -96.7028 calculate D2E/DX2 analytically ! ! D83 D(13,16,18,22) 28.361 calculate D2E/DX2 analytically ! ! D84 D(17,16,18,22) 147.2735 calculate D2E/DX2 analytically ! ! D85 D(16,18,22,15) -30.0453 calculate D2E/DX2 analytically ! ! D86 D(16,18,22,21) 71.0747 calculate D2E/DX2 analytically ! ! D87 D(4,19,21,20) -14.0203 calculate D2E/DX2 analytically ! ! D88 D(4,19,21,22) 105.7499 calculate D2E/DX2 analytically ! ! D89 D(4,19,21,23) -133.0613 calculate D2E/DX2 analytically ! ! D90 D(1,20,21,19) 14.3167 calculate D2E/DX2 analytically ! ! D91 D(1,20,21,22) -105.3242 calculate D2E/DX2 analytically ! ! D92 D(1,20,21,23) 133.2918 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,15) -26.6202 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,18) -91.8431 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,15) 91.3116 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,18) 26.0886 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,15) -147.5253 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,18) 147.2517 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 0.732812 0.730908 -0.929014 2 6 0 -1.114666 1.354012 0.090088 3 6 0 -1.183506 -1.357019 0.035272 4 6 0 0.738705 -0.685344 -0.976484 5 1 0 0.560304 1.362963 -1.788488 6 1 0 0.539793 -1.274167 -1.859444 7 6 0 -2.083532 0.733717 -0.721502 8 1 0 -2.639750 1.312216 -1.456270 9 6 0 -2.111408 -0.656254 -0.752727 10 1 0 -2.690553 -1.177401 -1.512653 11 1 0 -1.111913 -2.437873 -0.075737 12 1 0 -1.011577 2.437225 0.041105 13 6 0 -0.819642 -0.818231 1.405784 14 1 0 -1.560548 -1.189937 2.127270 15 1 0 0.140600 -1.242675 1.720099 16 6 0 -0.800213 0.739206 1.443041 17 1 0 -1.553587 1.095685 2.158547 18 1 0 0.160670 1.122737 1.803686 19 8 0 1.821459 -1.146503 -0.234815 20 8 0 1.824942 1.141297 -0.162230 21 6 0 2.376776 -0.022390 0.438357 22 1 0 2.116789 -0.057780 1.505581 23 1 0 3.466607 -0.020977 0.315766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200001 0.000000 3 C 2.993587 2.712459 0.000000 4 C 1.417060 2.954917 2.273696 0.000000 5 H 1.080716 2.516874 3.710158 2.210597 0.000000 6 H 2.218847 3.666774 2.562532 1.079767 2.638164 7 C 2.823980 1.407887 2.398735 3.169191 2.919637 8 H 3.462671 2.172292 3.386762 3.954036 3.217653 9 C 3.169366 2.396873 1.404641 2.859031 3.505436 10 H 3.962538 3.385299 2.167839 3.505625 4.134925 11 H 3.764607 3.795510 1.088896 2.703237 4.491790 12 H 2.625936 1.089209 3.798142 3.721480 2.640504 13 C 3.203315 2.556704 1.516902 2.849790 4.106730 14 H 4.276683 3.289468 2.132260 3.895442 5.133076 15 H 3.356120 3.312916 2.145920 2.817784 4.390408 16 C 2.824337 1.518996 2.553994 3.201830 3.561300 17 H 3.859238 2.130236 3.265121 4.272597 4.485427 18 H 2.819313 2.148578 3.329157 3.366397 3.622310 19 O 2.278538 3.870267 3.024414 1.391078 3.209647 20 O 1.396111 2.958075 3.915527 2.275860 2.071994 21 C 2.267108 3.769077 3.823522 2.263749 3.190237 22 H 2.909411 3.799879 3.839502 2.907507 3.910505 23 H 3.096521 4.788485 4.846363 3.090751 3.845747 6 7 8 9 10 6 H 0.000000 7 C 3.494044 0.000000 8 H 4.118424 1.088083 0.000000 9 C 2.938623 1.390601 2.156152 0.000000 10 H 3.250348 2.155636 2.490774 1.088343 0.000000 11 H 2.695173 3.379355 4.278239 2.152085 2.479036 12 H 4.448962 2.152347 2.481678 3.377782 4.277692 13 C 3.566182 2.920840 4.005365 2.520727 3.485195 14 H 4.506930 3.476990 4.501911 2.980377 3.811313 15 H 3.601871 3.848935 4.934282 3.395629 4.297717 16 C 4.093372 2.516383 3.481126 2.913407 3.997861 17 H 5.112992 2.950685 3.780680 3.443250 4.465123 18 H 4.394019 3.400640 4.301810 3.855178 4.941479 19 O 2.073255 4.361312 5.238286 3.997001 4.689571 20 O 3.219722 3.969266 4.651583 4.367462 5.252590 21 C 3.197083 4.670259 5.525968 4.686604 5.551424 22 H 3.910231 4.819654 5.768372 4.830712 5.785657 23 H 3.855939 5.696449 6.496546 5.714850 6.526182 11 12 13 14 15 11 H 0.000000 12 H 4.877530 0.000000 13 C 2.214400 3.535135 0.000000 14 H 2.571353 4.220161 1.098931 0.000000 15 H 2.494457 4.205734 1.095907 1.749993 0.000000 16 C 3.535205 2.212096 1.558004 2.183546 2.211276 17 H 4.203943 2.564579 2.183667 2.285847 2.920691 18 H 4.222516 2.491733 2.210587 2.900993 2.366973 19 O 3.208989 4.576607 3.126458 4.125446 2.579966 20 O 4.630665 3.125158 3.645853 4.705104 3.473254 21 C 4.274319 4.205764 3.433128 4.440508 2.851744 22 H 4.311604 4.261034 3.034942 3.897574 2.314156 23 H 5.192062 5.115890 4.493961 5.469945 3.811433 16 17 18 19 20 16 C 0.000000 17 H 1.098453 0.000000 18 H 1.095654 1.750810 0.000000 19 O 3.639267 4.706009 3.473206 0.000000 20 O 3.103226 4.099091 2.575844 2.288954 0.000000 21 C 3.417993 4.433610 2.843689 1.423084 1.421053 22 H 3.024566 3.902372 2.304103 2.074010 2.074742 23 H 4.478212 5.463069 3.801474 2.067960 2.067468 21 22 23 21 C 0.000000 22 H 1.099005 0.000000 23 H 1.096705 1.799729 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 0.732812 0.730908 -0.929014 2 6 0 -1.114666 1.354012 0.090088 3 6 0 -1.183506 -1.357019 0.035272 4 6 0 0.738705 -0.685344 -0.976484 5 1 0 0.560304 1.362963 -1.788488 6 1 0 0.539793 -1.274167 -1.859444 7 6 0 -2.083532 0.733717 -0.721502 8 1 0 -2.639750 1.312216 -1.456270 9 6 0 -2.111408 -0.656254 -0.752727 10 1 0 -2.690553 -1.177401 -1.512653 11 1 0 -1.111913 -2.437873 -0.075737 12 1 0 -1.011577 2.437225 0.041105 13 6 0 -0.819642 -0.818231 1.405784 14 1 0 -1.560548 -1.189937 2.127270 15 1 0 0.140600 -1.242675 1.720099 16 6 0 -0.800213 0.739206 1.443041 17 1 0 -1.553587 1.095685 2.158547 18 1 0 0.160670 1.122737 1.803686 19 8 0 1.821459 -1.146503 -0.234815 20 8 0 1.824942 1.141297 -0.162230 21 6 0 2.376776 -0.022390 0.438357 22 1 0 2.116789 -0.057780 1.505581 23 1 0 3.466607 -0.020977 0.315766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9105013 1.0207092 0.9585513 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.384813954321 1.381216050188 -1.755581849253 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 1.384813954321 1.381216050188 -1.755581849253 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 1.384813954321 1.381216050188 -1.755581849253 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.384813954321 1.381216050188 -1.755581849253 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.106413549624 2.558711821914 0.170241832223 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.106413549624 2.558711821914 0.170241832223 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.106413549624 2.558711821914 0.170241832223 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.106413549624 2.558711821914 0.170241832223 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.236502090322 -2.564394311088 0.066654604523 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 -2.236502090322 -2.564394311088 0.066654604523 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 -2.236502090322 -2.564394311088 0.066654604523 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.236502090322 -2.564394311088 0.066654604523 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.395950218188 -1.295112364515 -1.845287148781 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 1.395950218188 -1.295112364515 -1.845287148781 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 1.395950218188 -1.295112364515 -1.845287148781 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.395950218188 -1.295112364515 -1.845287148781 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 1.058821030494 2.575626887982 -3.379752327589 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 1.058821030494 2.575626887982 -3.379752327589 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 1.020061058449 -2.407826590395 -3.513839735074 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 1.020061058449 -2.407826590395 -3.513839735074 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -3.937304901889 1.386524076592 -1.363440999966 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -3.937304901889 1.386524076592 -1.363440999966 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -3.937304901889 1.386524076592 -1.363440999966 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -3.937304901889 1.386524076592 -1.363440999966 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -4.988404636090 2.479728712416 -2.751951291174 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -4.988404636090 2.479728712416 -2.751951291174 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -3.989982801802 -1.240140448183 -1.422447698465 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -3.989982801802 -1.240140448183 -1.422447698465 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -3.989982801802 -1.240140448183 -1.422447698465 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -3.989982801802 -1.240140448183 -1.422447698465 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.084408203377 -2.224965597226 -2.858499719724 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 -5.084408203377 -2.224965597226 -2.858499719724 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.101210845045 -4.606912355274 -0.143122003763 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.101210845045 -4.606912355274 -0.143122003763 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.911603654736 4.605687743339 0.077677377056 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 -1.911603654736 4.605687743339 0.077677377056 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.548898821704 -1.546232519715 2.656546946356 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.548898821704 -1.546232519715 2.656546946356 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.548898821704 -1.546232519715 2.656546946356 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.548898821704 -1.546232519715 2.656546946356 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -2.949008223631 -2.248655118043 4.019957895067 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -2.949008223631 -2.248655118043 4.019957895067 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 0.265695611888 -2.348315365394 3.250516215814 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 0.265695611888 -2.348315365394 3.250516215814 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.512183451178 1.396896880986 2.726952472889 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 -1.512183451178 1.396896880986 2.726952472889 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 -1.512183451178 1.396896880986 2.726952472889 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.512183451178 1.396896880986 2.726952472889 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -2.935854013940 2.070544505785 4.079062859325 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -2.935854013940 2.070544505785 4.079062859325 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.303622235384 2.121665507574 3.408472754084 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.303622235384 2.121665507574 3.408472754084 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.442058782566 -2.166576495841 -0.443735857530 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.442058782566 -2.166576495841 -0.443735857530 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.442058782566 -2.166576495841 -0.443735857530 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.442058782566 -2.166576495841 -0.443735857530 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.448640524602 2.156738951240 -0.306570086175 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.448640524602 2.156738951240 -0.306570086175 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.448640524602 2.156738951240 -0.306570086175 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.448640524602 2.156738951240 -0.306570086175 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.491455743965 -0.042310741169 0.828374862797 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.491455743965 -0.042310741169 0.828374862797 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.491455743965 -0.042310741169 0.828374862797 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.491455743965 -0.042310741169 0.828374862797 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.000151518547 -0.109188168795 2.845135945240 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.000151518547 -0.109188168795 2.845135945240 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.550937864986 -0.039640475215 0.596711446440 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.550937864986 -0.039640475215 0.596711446440 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.5682220501 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= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.490543218 A.U. after 15 cycles NFock= 15 Conv=0.75D-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= 1.45D-01 2.06D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.27D-02 5.22D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-04 2.00D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.18D-06 1.15D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.92D-09 4.32D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-12 1.29D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17723 -19.17523 -10.29123 -10.24281 -10.24230 Alpha occ. eigenvalues -- -10.19027 -10.18927 -10.18088 -10.18067 -10.17081 Alpha occ. eigenvalues -- -10.16967 -1.10696 -1.01297 -0.83005 -0.76444 Alpha occ. eigenvalues -- -0.73457 -0.72722 -0.64154 -0.61446 -0.60137 Alpha occ. eigenvalues -- -0.58644 -0.53090 -0.51194 -0.49418 -0.47195 Alpha occ. eigenvalues -- -0.44520 -0.44458 -0.43793 -0.40320 -0.39532 Alpha occ. eigenvalues -- -0.39098 -0.38563 -0.37555 -0.35408 -0.34734 Alpha occ. eigenvalues -- -0.32853 -0.31846 -0.31699 -0.28432 -0.20264 Alpha occ. eigenvalues -- -0.18761 Alpha virt. eigenvalues -- -0.00333 0.00690 0.08381 0.11231 0.12011 Alpha virt. eigenvalues -- 0.12090 0.12355 0.13581 0.14422 0.14811 Alpha virt. eigenvalues -- 0.16499 0.17133 0.17740 0.19287 0.20063 Alpha virt. eigenvalues -- 0.20315 0.23077 0.23465 0.23928 0.24901 Alpha virt. eigenvalues -- 0.30170 0.30769 0.32017 0.35979 0.42767 Alpha virt. eigenvalues -- 0.46370 0.47831 0.49419 0.50873 0.52080 Alpha virt. eigenvalues -- 0.54368 0.54447 0.55020 0.56955 0.57958 Alpha virt. eigenvalues -- 0.60657 0.61074 0.61621 0.63209 0.66476 Alpha virt. eigenvalues -- 0.67665 0.71045 0.72490 0.73649 0.75754 Alpha virt. eigenvalues -- 0.77656 0.79853 0.80075 0.81215 0.82697 Alpha virt. eigenvalues -- 0.83733 0.85501 0.86367 0.87986 0.88172 Alpha virt. eigenvalues -- 0.88464 0.88624 0.89633 0.91729 0.93714 Alpha virt. eigenvalues -- 0.93883 0.95191 1.00292 1.01986 1.02448 Alpha virt. eigenvalues -- 1.02856 1.09408 1.09802 1.11277 1.14789 Alpha virt. eigenvalues -- 1.16095 1.18447 1.21245 1.24353 1.26725 Alpha virt. eigenvalues -- 1.35871 1.37331 1.40421 1.43081 1.44783 Alpha virt. eigenvalues -- 1.46194 1.48051 1.48611 1.52683 1.58736 Alpha virt. eigenvalues -- 1.63614 1.68590 1.71973 1.72703 1.75288 Alpha virt. eigenvalues -- 1.76947 1.79033 1.85678 1.86652 1.87248 Alpha virt. eigenvalues -- 1.92499 1.94169 1.95995 1.97726 1.98137 Alpha virt. eigenvalues -- 1.99084 2.00143 2.00897 2.05507 2.08035 Alpha virt. eigenvalues -- 2.13808 2.13998 2.15979 2.22687 2.26163 Alpha virt. eigenvalues -- 2.27158 2.27710 2.28699 2.30507 2.32043 Alpha virt. eigenvalues -- 2.38421 2.39536 2.42432 2.43722 2.45331 Alpha virt. eigenvalues -- 2.48551 2.50961 2.54185 2.58862 2.60649 Alpha virt. eigenvalues -- 2.64605 2.67338 2.68528 2.68793 2.73832 Alpha virt. eigenvalues -- 2.76757 2.78788 2.84428 2.88583 2.93525 Alpha virt. eigenvalues -- 3.08808 3.10508 3.99671 4.10646 4.12783 Alpha virt. eigenvalues -- 4.25894 4.26999 4.36169 4.37393 4.45517 Alpha virt. eigenvalues -- 4.50199 4.65463 4.88591 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17723 -19.17523 -10.29123 -10.24281 -10.24230 1 1 C 1S -0.00001 0.00001 -0.00013 0.81966 -0.56077 2 2S 0.00005 0.00030 -0.00039 0.04058 -0.02854 3 2PX -0.00004 0.00027 0.00006 0.00048 -0.00028 4 2PY 0.00002 0.00014 0.00014 0.00014 0.00016 5 2PZ -0.00003 0.00020 0.00002 0.00067 -0.00049 6 3S 0.00035 -0.00228 0.00095 -0.01121 0.01741 7 3PX 0.00039 -0.00108 0.00061 0.00001 0.00015 8 3PY -0.00007 -0.00056 -0.00054 0.00049 -0.00462 9 3PZ 0.00043 -0.00083 0.00080 -0.00138 0.00213 10 4XX -0.00004 0.00013 0.00007 -0.00733 0.00477 11 4YY -0.00010 0.00010 -0.00004 -0.00739 0.00454 12 4ZZ -0.00003 0.00006 -0.00003 -0.00725 0.00470 13 4XY 0.00002 0.00007 -0.00005 0.00009 0.00002 14 4XZ -0.00001 0.00008 0.00017 0.00021 -0.00014 15 4YZ 0.00002 0.00007 -0.00001 -0.00008 -0.00001 16 2 C 1S 0.00001 -0.00002 0.00005 -0.00011 0.00016 17 2S 0.00004 -0.00013 0.00015 -0.00060 0.00078 18 2PX 0.00002 0.00003 0.00003 -0.00008 0.00000 19 2PY 0.00000 0.00000 -0.00006 0.00011 -0.00011 20 2PZ 0.00001 0.00001 0.00002 -0.00006 0.00012 21 3S -0.00042 0.00092 -0.00098 0.00239 -0.00338 22 3PX -0.00011 -0.00012 -0.00021 0.00126 -0.00073 23 3PY 0.00023 -0.00034 0.00074 -0.00072 0.00126 24 3PZ -0.00019 -0.00020 -0.00043 0.00001 0.00004 25 4XX 0.00000 0.00005 0.00004 -0.00006 0.00007 26 4YY 0.00000 -0.00001 0.00004 -0.00024 0.00023 27 4ZZ 0.00001 0.00000 0.00004 -0.00017 0.00016 28 4XY 0.00001 0.00002 0.00002 -0.00010 0.00009 29 4XZ -0.00001 0.00001 -0.00003 -0.00012 0.00011 30 4YZ 0.00001 0.00000 0.00002 0.00003 -0.00005 31 3 C 1S -0.00002 0.00001 0.00004 -0.00004 -0.00021 32 2S -0.00014 0.00004 0.00013 -0.00023 -0.00092 33 2PX 0.00001 0.00002 0.00003 -0.00008 -0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00005 -0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00012 36 3S 0.00096 -0.00039 -0.00084 0.00076 0.00388 37 3PX -0.00006 -0.00010 -0.00019 0.00076 0.00104 38 3PY 0.00038 -0.00021 -0.00065 0.00008 0.00139 39 3PZ -0.00014 -0.00017 -0.00042 0.00000 0.00003 40 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 41 4YY -0.00001 0.00000 0.00004 -0.00014 -0.00031 42 4ZZ -0.00001 0.00001 0.00003 -0.00008 -0.00022 43 4XY -0.00002 -0.00001 -0.00002 0.00005 0.00012 44 4XZ 0.00001 -0.00001 -0.00003 -0.00007 -0.00014 45 4YZ 0.00000 -0.00001 -0.00002 -0.00002 -0.00006 46 4 C 1S 0.00001 -0.00001 -0.00013 0.56039 0.81988 47 2S 0.00031 0.00005 -0.00038 0.02740 0.04124 48 2PX 0.00027 -0.00004 0.00006 0.00037 0.00045 49 2PY -0.00016 -0.00001 -0.00014 -0.00021 0.00004 50 2PZ 0.00019 -0.00003 0.00001 0.00044 0.00072 51 3S -0.00229 0.00033 0.00096 -0.00347 -0.01977 52 3PX -0.00109 0.00038 0.00065 0.00006 -0.00012 53 3PY 0.00062 0.00005 0.00053 0.00136 -0.00438 54 3PZ -0.00082 0.00041 0.00085 -0.00019 -0.00267 55 4XX 0.00012 -0.00004 0.00007 -0.00511 -0.00712 56 4YY 0.00010 -0.00010 -0.00003 -0.00528 -0.00695 57 4ZZ 0.00005 -0.00004 -0.00003 -0.00507 -0.00704 58 4XY -0.00008 -0.00002 0.00004 -0.00011 -0.00002 59 4XZ 0.00006 -0.00001 0.00018 0.00016 0.00021 60 4YZ -0.00006 -0.00003 0.00001 0.00007 0.00002 61 5 H 1S 0.00004 0.00011 0.00006 -0.00026 0.00002 62 2S 0.00011 0.00004 0.00033 0.00156 -0.00064 63 6 H 1S 0.00010 0.00004 0.00006 -0.00024 -0.00013 64 2S 0.00003 0.00011 0.00037 0.00125 0.00111 65 7 C 1S 0.00000 0.00003 -0.00002 -0.00009 0.00003 66 2S -0.00002 0.00011 -0.00007 -0.00014 0.00007 67 2PX 0.00000 0.00001 -0.00002 -0.00008 0.00004 68 2PY -0.00001 0.00000 0.00005 0.00001 0.00001 69 2PZ -0.00001 -0.00002 0.00001 0.00001 0.00003 70 3S 0.00039 -0.00106 0.00022 0.00032 0.00092 71 3PX 0.00017 -0.00043 0.00025 -0.00007 0.00043 72 3PY -0.00026 0.00009 -0.00029 0.00031 -0.00035 73 3PZ 0.00014 -0.00022 0.00020 -0.00011 0.00041 74 4XX 0.00000 0.00001 -0.00001 -0.00007 0.00001 75 4YY 0.00000 0.00003 -0.00003 -0.00008 0.00005 76 4ZZ 0.00000 0.00005 -0.00003 -0.00009 0.00003 77 4XY -0.00001 0.00000 -0.00001 0.00003 -0.00001 78 4XZ 0.00000 -0.00002 0.00002 0.00000 -0.00001 79 4YZ 0.00000 -0.00001 0.00000 0.00007 -0.00005 80 8 H 1S 0.00001 0.00001 0.00003 0.00000 0.00001 81 2S 0.00008 -0.00006 0.00014 -0.00024 0.00022 82 9 C 1S 0.00002 0.00000 -0.00002 -0.00007 -0.00006 83 2S 0.00011 -0.00002 -0.00007 -0.00009 -0.00010 84 2PX 0.00001 0.00000 -0.00002 -0.00006 -0.00006 85 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00001 86 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00002 87 3S -0.00105 0.00037 0.00015 0.00064 -0.00084 88 3PX -0.00043 0.00019 0.00024 0.00008 -0.00047 89 3PY -0.00010 0.00023 0.00022 -0.00009 -0.00037 90 3PZ -0.00022 0.00015 0.00020 0.00003 -0.00048 91 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00004 92 4YY 0.00002 0.00000 -0.00003 -0.00004 -0.00006 93 4ZZ 0.00005 0.00000 -0.00003 -0.00007 -0.00006 94 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 95 4XZ -0.00002 0.00000 0.00002 -0.00001 0.00000 96 4YZ 0.00001 0.00000 0.00000 -0.00004 -0.00007 97 10 H 1S 0.00001 0.00001 0.00003 0.00001 -0.00001 98 2S -0.00007 0.00008 0.00013 -0.00014 -0.00029 99 11 H 1S -0.00001 0.00000 -0.00002 -0.00006 -0.00006 100 2S 0.00008 -0.00005 -0.00024 -0.00005 0.00000 101 12 H 1S 0.00000 -0.00001 -0.00002 -0.00009 0.00005 102 2S -0.00005 0.00007 -0.00025 -0.00001 -0.00001 103 13 C 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00014 104 2S -0.00003 -0.00005 -0.00006 -0.00005 -0.00029 105 2PX 0.00002 -0.00002 -0.00006 -0.00010 -0.00017 106 2PY 0.00000 -0.00001 -0.00004 -0.00004 0.00000 107 2PZ -0.00003 0.00000 0.00000 0.00014 0.00030 108 3S 0.00001 0.00044 0.00058 -0.00028 0.00014 109 3PX 0.00008 0.00008 0.00002 0.00023 0.00138 110 3PY -0.00015 0.00005 -0.00005 0.00002 0.00084 111 3PZ 0.00030 -0.00023 -0.00041 -0.00013 -0.00048 112 4XX 0.00001 -0.00002 -0.00004 -0.00003 -0.00012 113 4YY -0.00001 -0.00001 -0.00003 -0.00007 -0.00011 114 4ZZ -0.00002 -0.00001 0.00002 -0.00007 -0.00017 115 4XY 0.00000 0.00000 -0.00002 -0.00002 0.00005 116 4XZ -0.00003 0.00001 0.00003 0.00001 0.00003 117 4YZ 0.00000 0.00000 0.00001 0.00004 -0.00002 118 14 H 1S -0.00003 0.00000 0.00000 0.00002 0.00013 119 2S -0.00009 0.00006 0.00011 0.00030 0.00086 120 15 H 1S 0.00009 -0.00003 -0.00006 -0.00001 -0.00018 121 2S -0.00037 -0.00003 0.00003 -0.00020 -0.00023 122 16 C 1S -0.00001 -0.00001 -0.00003 -0.00011 0.00011 123 2S -0.00005 -0.00003 -0.00008 -0.00015 0.00026 124 2PX -0.00002 0.00002 -0.00007 -0.00015 0.00013 125 2PY 0.00001 0.00001 0.00004 0.00003 0.00002 126 2PZ 0.00000 -0.00003 0.00000 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-0.00015 0.00122 -0.00067 0.00343 147 3PX -0.00036 0.00012 0.00054 -0.00012 -0.00050 148 3PY 0.00040 0.00011 -0.00037 -0.00076 0.00016 149 3PZ -0.00014 0.00001 0.00038 -0.00022 0.00008 150 4XX -0.00822 0.00001 -0.00011 -0.00010 -0.00044 151 4YY -0.00830 -0.00005 -0.00049 0.00004 -0.00039 152 4ZZ -0.00823 0.00000 -0.00005 -0.00002 -0.00033 153 4XY -0.00001 0.00001 -0.00014 0.00008 0.00020 154 4XZ -0.00004 -0.00002 -0.00020 -0.00023 -0.00042 155 4YZ -0.00002 0.00000 -0.00024 0.00000 0.00012 156 20 O 1S -0.00102 0.99270 -0.00007 -0.00007 0.00013 157 2S 0.00004 0.02573 0.00000 -0.00003 0.00038 158 2PX 0.00000 -0.00030 -0.00009 0.00010 -0.00005 159 2PY 0.00002 -0.00087 0.00001 -0.00003 -0.00004 160 2PZ 0.00002 -0.00007 -0.00007 0.00007 -0.00001 161 3S -0.00019 0.01321 0.00122 0.00091 -0.00354 162 3PX 0.00013 -0.00035 0.00054 -0.00042 0.00046 163 3PY -0.00011 -0.00039 0.00034 0.00062 0.00043 164 3PZ 0.00000 -0.00016 0.00039 -0.00020 -0.00008 165 4XX 0.00003 -0.00822 -0.00011 -0.00027 0.00038 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H 1S 0.53224 121 2S 0.32334 122 16 C 1S 1.99219 123 2S 0.68157 124 2PX 0.72465 125 2PY 0.68408 126 2PZ 0.69504 127 3S 0.58895 128 3PX 0.33324 129 3PY 0.26950 130 3PZ 0.28377 131 4XX 0.00522 132 4YY -0.00228 133 4ZZ -0.00104 134 4XY 0.00679 135 4XZ 0.01021 136 4YZ 0.00771 137 17 H 1S 0.52988 138 2S 0.32481 139 18 H 1S 0.53228 140 2S 0.32372 141 19 O 1S 1.99234 142 2S 0.89989 143 2PX 0.93448 144 2PY 0.97100 145 2PZ 1.00759 146 3S 1.00325 147 3PX 0.51875 148 3PY 0.56358 149 3PZ 0.56409 150 4XX 0.00158 151 4YY -0.00182 152 4ZZ -0.00447 153 4XY 0.00767 154 4XZ 0.00363 155 4YZ 0.00719 156 20 O 1S 1.99234 157 2S 0.89926 158 2PX 0.93390 159 2PY 0.96228 160 2PZ 1.01721 161 3S 1.00448 162 3PX 0.51891 163 3PY 0.55702 164 3PZ 0.57327 165 4XX 0.00163 166 4YY -0.00100 167 4ZZ -0.00522 168 4XY 0.00744 169 4XZ 0.00379 170 4YZ 0.00677 171 21 C 1S 1.99194 172 2S 0.70980 173 2PX 0.73768 174 2PY 0.53208 175 2PZ 0.71802 176 3S 0.45471 177 3PX 0.25517 178 3PY 0.09944 179 3PZ 0.22943 180 4XX 0.01420 181 4YY 0.00350 182 4ZZ 0.01349 183 4XY 0.01678 184 4XZ 0.00709 185 4YZ 0.02068 186 22 H 1S 0.54175 187 2S 0.31983 188 23 H 1S 0.54008 189 2S 0.30718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934988 0.158739 -0.008127 0.446603 0.378665 -0.042203 2 C 0.158739 5.017760 -0.021178 -0.009359 -0.025539 0.001419 3 C -0.008127 -0.021178 5.008854 0.149380 0.001437 -0.022067 4 C 0.446603 -0.009359 0.149380 4.930780 -0.042112 0.377853 5 H 0.378665 -0.025539 0.001437 -0.042112 0.554988 -0.001028 6 H -0.042203 0.001419 -0.022067 0.377853 -0.001028 0.550859 7 C -0.021336 0.506227 -0.046748 -0.025256 -0.004214 0.002578 8 H 0.000954 -0.051561 0.006039 -0.000108 0.000227 0.000032 9 C -0.023355 -0.045202 0.516931 -0.014781 0.002280 -0.003857 10 H -0.000056 0.006095 -0.051464 0.001015 0.000032 0.000137 11 H 0.001116 0.000140 0.362070 -0.010820 -0.000040 -0.000132 12 H -0.012755 0.361780 0.000184 0.001416 -0.000426 -0.000048 13 C -0.014933 -0.034616 0.375046 -0.005572 0.000262 0.000640 14 H 0.000324 0.002437 -0.039190 0.002337 0.000005 -0.000064 15 H 0.001090 0.001461 -0.035004 -0.010604 -0.000055 0.000521 16 C -0.008773 0.372760 -0.035090 -0.016218 0.000929 0.000301 17 H 0.002531 -0.038607 0.002086 0.000321 -0.000072 0.000004 18 H -0.009742 -0.035061 0.001724 0.001146 0.000518 -0.000054 19 O -0.038857 -0.000536 -0.013856 0.236380 0.002469 -0.037217 20 O 0.231986 -0.015352 -0.000457 -0.038377 -0.037562 0.002502 21 C -0.058432 0.000503 0.000587 -0.059138 0.005562 0.005598 22 H 0.004405 0.001147 0.001029 0.004409 -0.000451 -0.000431 23 H 0.003843 -0.000106 -0.000093 0.003834 0.000084 0.000065 7 8 9 10 11 12 1 C -0.021336 0.000954 -0.023355 -0.000056 0.001116 -0.012755 2 C 0.506227 -0.051561 -0.045202 0.006095 0.000140 0.361780 3 C -0.046748 0.006039 0.516931 -0.051464 0.362070 0.000184 4 C -0.025256 -0.000108 -0.014781 0.001015 -0.010820 0.001416 5 H -0.004214 0.000227 0.002280 0.000032 -0.000040 -0.000426 6 H 0.002578 0.000032 -0.003857 0.000137 -0.000132 -0.000048 7 C 4.921767 0.367385 0.547067 -0.051622 0.007388 -0.041490 8 H 0.367385 0.620697 -0.050888 -0.007629 -0.000142 -0.007516 9 C 0.547067 -0.050888 4.900914 0.366877 -0.041562 0.007475 10 H -0.051622 -0.007629 0.366877 0.621429 -0.007552 -0.000139 11 H 0.007388 -0.000142 -0.041562 -0.007552 0.612830 -0.000007 12 H -0.041490 -0.007516 0.007475 -0.000139 -0.000007 0.613263 13 C -0.030191 -0.000150 -0.024838 0.005410 -0.049739 0.005298 14 H 0.001797 0.000000 -0.005736 -0.000016 -0.000946 -0.000111 15 H 0.000945 0.000017 0.003842 -0.000196 -0.000599 -0.000159 16 C -0.023836 0.005368 -0.030171 -0.000174 0.005287 -0.049433 17 H -0.006158 -0.000012 0.002021 -0.000002 -0.000118 -0.001029 18 H 0.004057 -0.000192 0.000887 0.000017 -0.000154 -0.000614 19 O 0.000544 0.000001 0.000524 -0.000016 0.000637 -0.000014 20 O 0.000753 -0.000017 0.000496 0.000001 -0.000012 0.000774 21 C -0.000173 0.000000 -0.000146 0.000000 -0.000046 -0.000065 22 H -0.000093 0.000000 -0.000070 0.000000 0.000007 0.000011 23 H 0.000007 0.000000 0.000006 0.000000 0.000001 0.000000 13 14 15 16 17 18 1 C -0.014933 0.000324 0.001090 -0.008773 0.002531 -0.009742 2 C -0.034616 0.002437 0.001461 0.372760 -0.038607 -0.035061 3 C 0.375046 -0.039190 -0.035004 -0.035090 0.002086 0.001724 4 C -0.005572 0.002337 -0.010604 -0.016218 0.000321 0.001146 5 H 0.000262 0.000005 -0.000055 0.000929 -0.000072 0.000518 6 H 0.000640 -0.000064 0.000521 0.000301 0.000004 -0.000054 7 C -0.030191 0.001797 0.000945 -0.023836 -0.006158 0.004057 8 H -0.000150 0.000000 0.000017 0.005368 -0.000012 -0.000192 9 C -0.024838 -0.005736 0.003842 -0.030171 0.002021 0.000887 10 H 0.005410 -0.000016 -0.000196 -0.000174 -0.000002 0.000017 11 H -0.049739 -0.000946 -0.000599 0.005287 -0.000118 -0.000154 12 H 0.005298 -0.000111 -0.000159 -0.049433 -0.001029 -0.000614 13 C 5.055139 0.374906 0.353979 0.336908 -0.033982 -0.028550 14 H 0.374906 0.604649 -0.042982 -0.034720 -0.012007 0.004452 15 H 0.353979 -0.042982 0.609654 -0.028140 0.004519 -0.012752 16 C 0.336908 -0.034720 -0.028140 5.058975 0.374434 0.354215 17 H -0.033982 -0.012007 0.004519 0.374434 0.602697 -0.042030 18 H -0.028550 0.004452 -0.012752 0.354215 -0.042030 0.608213 19 O -0.002942 -0.000018 0.011542 0.000597 -0.000026 -0.000053 20 O 0.000423 -0.000026 -0.000013 -0.002857 -0.000013 0.011231 21 C -0.000852 0.000002 -0.000299 -0.000775 0.000004 -0.000271 22 H 0.000123 0.000127 -0.001403 -0.000079 0.000126 -0.001200 23 H 0.000083 -0.000003 0.000218 0.000093 -0.000003 0.000213 19 20 21 22 23 1 C -0.038857 0.231986 -0.058432 0.004405 0.003843 2 C -0.000536 -0.015352 0.000503 0.001147 -0.000106 3 C -0.013856 -0.000457 0.000587 0.001029 -0.000093 4 C 0.236380 -0.038377 -0.059138 0.004409 0.003834 5 H 0.002469 -0.037562 0.005562 -0.000451 0.000084 6 H -0.037217 0.002502 0.005598 -0.000431 0.000065 7 C 0.000544 0.000753 -0.000173 -0.000093 0.000007 8 H 0.000001 -0.000017 0.000000 0.000000 0.000000 9 C 0.000524 0.000496 -0.000146 -0.000070 0.000006 10 H -0.000016 0.000001 0.000000 0.000000 0.000000 11 H 0.000637 -0.000012 -0.000046 0.000007 0.000001 12 H -0.000014 0.000774 -0.000065 0.000011 0.000000 13 C -0.002942 0.000423 -0.000852 0.000123 0.000083 14 H -0.000018 -0.000026 0.000002 0.000127 -0.000003 15 H 0.011542 -0.000013 -0.000299 -0.001403 0.000218 16 C 0.000597 -0.002857 -0.000775 -0.000079 0.000093 17 H -0.000026 -0.000013 0.000004 0.000126 -0.000003 18 H -0.000053 0.011231 -0.000271 -0.001200 0.000213 19 O 8.184809 -0.044084 0.254773 -0.052535 -0.033373 20 O -0.044084 8.192386 0.256703 -0.052820 -0.033573 21 C 0.254773 0.256703 4.673611 0.358844 0.367998 22 H -0.052535 -0.052820 0.358844 0.671890 -0.071456 23 H -0.033373 -0.033573 0.367998 -0.071456 0.609426 Mulliken charges: 1 1 C 0.073325 2 C -0.153351 3 C -0.152094 4 C 0.076871 5 H 0.164040 6 H 0.164592 7 C -0.109398 8 H 0.117494 9 C -0.108715 10 H 0.117851 11 H 0.122393 12 H 0.123607 13 C -0.281854 14 H 0.144783 15 H 0.144418 16 C -0.279600 17 H 0.145315 18 H 0.144001 19 O -0.468750 20 O -0.472094 21 C 0.196011 22 H 0.138418 23 H 0.152736 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.237365 2 C -0.029744 3 C -0.029701 4 C 0.241463 7 C 0.008096 9 C 0.009136 13 C 0.007347 16 C 0.009716 19 O -0.468750 20 O -0.472094 21 C 0.487165 APT charges: 1 1 C -0.415228 2 C -0.670275 3 C -0.669063 4 C -0.414701 5 H 0.524761 6 H 0.524621 7 C -0.436749 8 H 0.585687 9 C -0.431156 10 H 0.587778 11 H 0.483030 12 H 0.478520 13 C -0.858169 14 H 0.551507 15 H 0.331791 16 C -0.855387 17 H 0.549733 18 H 0.334787 19 O -0.291857 20 O -0.301957 21 C -0.595460 22 H 0.320707 23 H 0.667080 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.109533 2 C -0.191755 3 C -0.186033 4 C 0.109920 7 C 0.148938 9 C 0.156622 13 C 0.025130 16 C 0.029133 19 O -0.291857 20 O -0.301957 21 C 0.392326 Electronic spatial extent (au): = 1454.6703 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1582 Y= -0.0040 Z= -0.1915 Tot= 0.2484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8244 YY= -66.4706 ZZ= -61.2366 XY= -0.0485 XZ= 2.5122 YZ= -0.1677 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3139 YY= -1.9601 ZZ= 3.2740 XY= -0.0485 XZ= 2.5122 YZ= -0.1677 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.4557 YYY= 0.3396 ZZZ= -5.1213 XYY= -5.1124 XXY= -0.4843 XXZ= 2.5668 XZZ= 4.9502 YZZ= -0.1270 YYZ= -4.2329 XYZ= -0.3354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1011.5770 YYYY= -453.0181 ZZZZ= -404.0620 XXXY= -0.6614 XXXZ= 25.6226 YYYX= 0.2227 YYYZ= -0.2174 ZZZX= -2.7696 ZZZY= 0.7893 XXYY= -266.2353 XXZZ= -228.8096 YYZZ= -137.8619 XXYZ= -0.6690 YYXZ= 2.5811 ZZXY= 0.0693 N-N= 6.515682220501D+02 E-N=-2.468004073410D+03 KE= 4.957611161069D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177230 29.026229 2 O -19.175228 29.026251 3 O -10.291233 15.888278 4 O -10.242812 15.883510 5 O -10.242302 15.892482 6 O -10.190268 15.888874 7 O -10.189274 15.888325 8 O -10.180881 15.883233 9 O -10.180673 15.888590 10 O -10.170807 15.878351 11 O -10.169668 15.883624 12 O -1.106955 2.296884 13 O -1.012968 2.784593 14 O -0.830053 1.393015 15 O -0.764435 1.704573 16 O -0.734566 1.478542 17 O -0.727222 1.499774 18 O -0.641544 1.878563 19 O -0.614459 1.762559 20 O -0.601374 1.451049 21 O -0.586442 1.416773 22 O -0.530900 1.319646 23 O -0.511937 1.200235 24 O -0.494181 1.013407 25 O -0.471947 1.353796 26 O -0.445202 1.374057 27 O -0.444577 1.300269 28 O -0.437932 1.598642 29 O -0.403204 1.352980 30 O -0.395316 1.214370 31 O -0.390980 1.531666 32 O -0.385629 1.378640 33 O -0.375550 1.663617 34 O -0.354085 2.211097 35 O -0.347336 1.467123 36 O -0.328535 1.847169 37 O -0.318461 1.460474 38 O -0.316995 1.409523 39 O -0.284319 1.423394 40 O -0.202643 1.347699 41 O -0.187611 1.718682 42 V -0.003328 1.574183 43 V 0.006900 1.647567 44 V 0.083813 0.945794 45 V 0.112315 1.003050 46 V 0.120114 1.223325 47 V 0.120896 1.593205 48 V 0.123549 1.789200 49 V 0.135810 1.034645 50 V 0.144215 1.537034 51 V 0.148110 1.046428 52 V 0.164988 1.689597 53 V 0.171327 1.349203 54 V 0.177404 1.367331 55 V 0.192874 1.259917 56 V 0.200629 2.385286 57 V 0.203149 1.226517 58 V 0.230766 1.268602 59 V 0.234654 1.137970 60 V 0.239282 1.438841 61 V 0.249014 1.447357 62 V 0.301699 1.515276 63 V 0.307690 1.665232 64 V 0.320172 1.705342 65 V 0.359792 2.594472 66 V 0.427674 1.905948 67 V 0.463696 1.861828 68 V 0.478309 1.835980 69 V 0.494192 1.616502 70 V 0.508734 1.948976 71 V 0.520800 2.172984 72 V 0.543676 1.812686 73 V 0.544473 2.488440 74 V 0.550203 2.118936 75 V 0.569554 2.442106 76 V 0.579578 2.201949 77 V 0.606572 2.120909 78 V 0.610736 2.092292 79 V 0.616205 1.883354 80 V 0.632094 2.403626 81 V 0.664757 2.544574 82 V 0.676648 2.527044 83 V 0.710447 2.449010 84 V 0.724898 2.449747 85 V 0.736489 2.490068 86 V 0.757535 2.496630 87 V 0.776564 2.235991 88 V 0.798527 2.495399 89 V 0.800752 2.530529 90 V 0.812150 2.473060 91 V 0.826975 2.512088 92 V 0.837325 2.273362 93 V 0.855009 2.790842 94 V 0.863671 2.686356 95 V 0.879860 2.810396 96 V 0.881719 2.605966 97 V 0.884639 2.697788 98 V 0.886242 2.513575 99 V 0.896326 2.609115 100 V 0.917294 2.691266 101 V 0.937142 2.661156 102 V 0.938832 2.598625 103 V 0.951915 2.686500 104 V 1.002918 2.365018 105 V 1.019856 2.629011 106 V 1.024481 2.453803 107 V 1.028556 2.436540 108 V 1.094078 3.050901 109 V 1.098016 2.895182 110 V 1.112765 2.648653 111 V 1.147890 2.632100 112 V 1.160949 2.910859 113 V 1.184475 2.498841 114 V 1.212453 2.529620 115 V 1.243532 2.377478 116 V 1.267250 2.548287 117 V 1.358706 2.591249 118 V 1.373314 2.908257 119 V 1.404209 2.559918 120 V 1.430806 2.614299 121 V 1.447833 2.601938 122 V 1.461943 2.693355 123 V 1.480507 2.721863 124 V 1.486111 2.616405 125 V 1.526834 2.737727 126 V 1.587365 2.726427 127 V 1.636142 2.832538 128 V 1.685901 2.914778 129 V 1.719725 2.851910 130 V 1.727027 2.940575 131 V 1.752882 2.870866 132 V 1.769468 3.078192 133 V 1.790328 3.103914 134 V 1.856777 3.080445 135 V 1.866523 3.214488 136 V 1.872476 3.293912 137 V 1.924994 3.275720 138 V 1.941693 3.269782 139 V 1.959951 3.386606 140 V 1.977256 3.491025 141 V 1.981368 3.900627 142 V 1.990841 3.439482 143 V 2.001430 3.528223 144 V 2.008968 3.675769 145 V 2.055071 3.505224 146 V 2.080346 3.450432 147 V 2.138078 3.624869 148 V 2.139981 3.642271 149 V 2.159787 3.603495 150 V 2.226865 3.547825 151 V 2.261627 3.540779 152 V 2.271580 3.593895 153 V 2.277096 3.596163 154 V 2.286992 3.682693 155 V 2.305067 3.786096 156 V 2.320432 3.638810 157 V 2.384207 3.785846 158 V 2.395365 3.778697 159 V 2.424324 3.853603 160 V 2.437215 3.814062 161 V 2.453312 3.813326 162 V 2.485514 3.938995 163 V 2.509614 3.900562 164 V 2.541853 4.033771 165 V 2.588618 4.338815 166 V 2.606485 4.357254 167 V 2.646054 4.251498 168 V 2.673376 4.255173 169 V 2.685284 4.294210 170 V 2.687932 4.293174 171 V 2.738317 4.283482 172 V 2.767571 4.292091 173 V 2.787884 4.587600 174 V 2.844283 4.417620 175 V 2.885833 4.670090 176 V 2.935251 4.742950 177 V 3.088084 4.909243 178 V 3.105080 4.810499 179 V 3.996711 10.847315 180 V 4.106464 10.755063 181 V 4.127830 10.153538 182 V 4.258943 10.309364 183 V 4.269994 10.346886 184 V 4.361688 10.479486 185 V 4.373933 10.269691 186 V 4.455172 10.367151 187 V 4.501986 10.400943 188 V 4.654630 10.726960 189 V 4.885914 11.600797 Total kinetic energy from orbitals= 4.957611161069D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 213.819 -1.452 175.882 1.921 0.334 127.518 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 -0.010936926 0.003682888 0.006016676 2 6 0.010928411 -0.003687175 -0.006021801 3 6 0.011194133 0.003899776 -0.005862638 4 6 -0.011167338 -0.003920387 0.005876873 5 1 -0.000006222 0.000008412 0.000006452 6 1 -0.000005772 -0.000005158 0.000004370 7 6 -0.000001238 0.000011085 -0.000001086 8 1 -0.000000799 0.000005108 0.000005886 9 6 -0.000022930 0.000005006 -0.000027560 10 1 -0.000001440 0.000002960 0.000000535 11 1 0.000013394 -0.000000468 0.000002002 12 1 0.000003338 0.000002089 -0.000005463 13 6 -0.000009827 0.000001813 0.000010839 14 1 -0.000002610 -0.000003134 -0.000011042 15 1 0.000006167 0.000001778 0.000004472 16 6 0.000000477 0.000001770 0.000006651 17 1 0.000006193 0.000001822 -0.000000233 18 1 0.000004749 0.000003509 -0.000004342 19 8 0.000017708 0.000027870 0.000010707 20 8 -0.000019469 -0.000002287 -0.000000569 21 6 -0.000008751 -0.000033955 -0.000014811 22 1 0.000001768 0.000000946 0.000007798 23 1 0.000006983 -0.000004266 -0.000003715 ------------------------------------------------------------------- Cartesian Forces: Max 0.011194133 RMS 0.003158099 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011983795 RMS 0.001318603 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 --- -0.04190 0.00039 0.00129 0.00179 0.00248 Eigenvalues --- 0.00478 0.01348 0.01434 0.01540 0.01552 Eigenvalues --- 0.01839 0.01976 0.02082 0.02310 0.02359 Eigenvalues --- 0.02630 0.02899 0.03147 0.03275 0.03714 Eigenvalues --- 0.04022 0.04259 0.04656 0.04695 0.05016 Eigenvalues --- 0.05097 0.05217 0.05742 0.06033 0.06398 Eigenvalues --- 0.06873 0.07456 0.08843 0.09222 0.11305 Eigenvalues --- 0.11811 0.12442 0.12791 0.15787 0.15900 Eigenvalues --- 0.18228 0.18743 0.22979 0.23998 0.26551 Eigenvalues --- 0.27511 0.29527 0.29732 0.30391 0.32352 Eigenvalues --- 0.32500 0.32917 0.34516 0.35167 0.35276 Eigenvalues --- 0.35406 0.35462 0.36521 0.37256 0.37636 Eigenvalues --- 0.37810 0.38995 0.43846 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 R2 1 0.59346 0.57280 0.14441 -0.14238 -0.13549 D21 D63 D26 D51 D27 1 -0.12964 0.12539 0.10737 -0.10576 0.10251 RFO step: Lambda0=4.994428128D-03 Lambda=-1.82841886D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02246873 RMS(Int)= 0.00096457 Iteration 2 RMS(Cart)= 0.00086484 RMS(Int)= 0.00058625 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00058625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.01186 0.00000 0.19432 0.19354 4.35094 R2 2.67785 0.00129 0.00000 -0.04722 -0.04722 2.63063 R3 2.04226 0.00000 0.00000 -0.00608 -0.00608 2.03618 R4 2.63827 0.00058 0.00000 -0.00691 -0.00695 2.63132 R5 2.66052 -0.00036 0.00000 -0.03788 -0.03769 2.62283 R6 2.05831 0.00000 0.00000 -0.00064 -0.00064 2.05767 R7 2.87049 -0.00010 0.00000 -0.00744 -0.00689 2.86360 R8 4.29666 -0.01198 0.00000 0.04827 0.04834 4.34500 R9 2.65439 -0.00032 0.00000 -0.03025 -0.03002 2.62437 R10 2.05771 0.00000 0.00000 0.00027 0.00027 2.05798 R11 2.86653 -0.00015 0.00000 -0.00305 -0.00335 2.86318 R12 2.04046 0.00000 0.00000 -0.00416 -0.00416 2.03630 R13 2.62876 0.00060 0.00000 0.00382 0.00380 2.63256 R14 2.05618 0.00000 0.00000 0.00044 0.00044 2.05662 R15 2.62786 -0.00076 0.00000 0.02680 0.02725 2.65510 R16 2.05667 0.00000 0.00000 -0.00011 -0.00011 2.05656 R17 2.07668 0.00000 0.00000 -0.00013 -0.00013 2.07654 R18 2.07096 -0.00054 0.00000 -0.00075 -0.00070 2.07027 R19 2.94420 0.00004 0.00000 0.00039 0.00021 2.94441 R20 4.37312 -0.00102 0.00000 -0.00572 -0.00565 4.36747 R21 2.07577 0.00000 0.00000 0.00101 0.00101 2.07679 R22 2.07049 -0.00052 0.00000 -0.00020 0.00000 2.07049 R23 4.35412 -0.00100 0.00000 0.02575 0.02639 4.38051 R24 2.68924 0.00011 0.00000 0.00197 0.00168 2.69091 R25 2.68540 0.00015 0.00000 0.00548 0.00466 2.69006 R26 2.07682 -0.00090 0.00000 -0.00053 -0.00046 2.07636 R27 2.07247 0.00001 0.00000 0.00110 0.00110 2.07358 A1 1.87767 0.00047 0.00000 -0.01398 -0.01418 1.86349 A2 1.63956 -0.00063 0.00000 -0.07910 -0.07717 1.56239 A3 1.89573 0.00074 0.00000 -0.01912 -0.01920 1.87652 A4 2.16342 0.00016 0.00000 0.04885 0.04601 2.20943 A5 1.88486 -0.00041 0.00000 0.01586 0.01536 1.90022 A6 1.97115 -0.00012 0.00000 0.02062 0.01677 1.98792 A7 1.75797 -0.00073 0.00000 -0.03112 -0.03044 1.72753 A8 1.75316 0.00032 0.00000 -0.01507 -0.01500 1.73816 A9 1.69523 0.00060 0.00000 -0.04889 -0.04839 1.64684 A10 2.06845 -0.00016 0.00000 0.01393 0.01263 2.08109 A11 2.06870 0.00024 0.00000 0.02794 0.02577 2.09447 A12 2.00753 -0.00016 0.00000 0.01014 0.00845 2.01598 A13 1.73297 -0.00071 0.00000 -0.00471 -0.00423 1.72874 A14 1.76428 0.00029 0.00000 -0.02322 -0.02343 1.74085 A15 1.66526 0.00061 0.00000 -0.02318 -0.02298 1.64228 A16 2.07310 -0.00015 0.00000 0.00690 0.00674 2.07985 A17 2.08073 0.00024 0.00000 0.01689 0.01599 2.09671 A18 2.01407 -0.00016 0.00000 0.00174 0.00119 2.01526 A19 1.85128 0.00050 0.00000 0.01480 0.01467 1.86595 A20 2.17930 0.00016 0.00000 0.03315 0.03250 2.21180 A21 1.89304 -0.00040 0.00000 0.00679 0.00683 1.89987 A22 1.61786 -0.00065 0.00000 -0.06274 -0.06242 1.55544 A23 1.89954 0.00075 0.00000 -0.02401 -0.02415 1.87539 A24 1.98077 -0.00011 0.00000 0.01093 0.00884 1.98961 A25 2.10228 0.00006 0.00000 -0.00282 -0.00285 2.09943 A26 2.05683 -0.00013 0.00000 0.00916 0.00894 2.06577 A27 2.10136 0.00003 0.00000 -0.01039 -0.01032 2.09103 A28 2.06329 -0.00012 0.00000 0.00374 0.00350 2.06679 A29 2.09942 0.00007 0.00000 -0.00059 -0.00064 2.09878 A30 2.10015 0.00002 0.00000 -0.00888 -0.00896 2.09119 A31 1.88737 0.00018 0.00000 -0.00625 -0.00626 1.88111 A32 1.90895 -0.00023 0.00000 0.00196 0.00242 1.91136 A33 1.96022 -0.00029 0.00000 0.00570 0.00527 1.96549 A34 1.84569 -0.00016 0.00000 -0.00197 -0.00207 1.84362 A35 1.90798 0.00024 0.00000 -0.00108 -0.00090 1.90708 A36 1.94913 0.00026 0.00000 0.00090 0.00079 1.94992 A37 2.12158 -0.00046 0.00000 0.02261 0.02243 2.14401 A38 1.96137 -0.00032 0.00000 0.00529 0.00541 1.96677 A39 1.88267 0.00018 0.00000 -0.00410 -0.00425 1.87842 A40 1.91033 -0.00019 0.00000 0.00331 0.00376 1.91409 A41 1.90862 0.00026 0.00000 -0.00206 -0.00202 1.90659 A42 1.94844 0.00026 0.00000 0.00054 -0.00013 1.94831 A43 1.84781 -0.00017 0.00000 -0.00373 -0.00355 1.84426 A44 2.12071 -0.00047 0.00000 0.01744 0.01672 2.13742 A45 1.86928 0.00062 0.00000 -0.00488 -0.00534 1.86394 A46 1.87044 0.00062 0.00000 -0.00616 -0.00615 1.86429 A47 1.87067 -0.00037 0.00000 0.00155 0.00127 1.87194 A48 1.91942 0.00006 0.00000 -0.00103 -0.00066 1.91876 A49 1.91337 0.00016 0.00000 0.00320 0.00314 1.91651 A50 1.92295 0.00008 0.00000 -0.00474 -0.00502 1.91793 A51 1.91516 0.00015 0.00000 0.00114 0.00128 1.91644 A52 1.92162 -0.00010 0.00000 -0.00005 0.00004 1.92166 A53 1.07624 0.00045 0.00000 -0.00207 -0.00257 1.07367 A54 1.88444 -0.00138 0.00000 -0.03426 -0.03422 1.85022 A55 1.88597 -0.00137 0.00000 -0.02421 -0.02409 1.86188 D1 -0.99118 -0.00028 0.00000 0.00165 0.00111 -0.99007 D2 -3.11937 0.00002 0.00000 0.00225 0.00203 -3.11734 D3 1.11893 -0.00004 0.00000 0.00848 0.00839 1.12732 D4 1.23456 -0.00023 0.00000 0.01497 0.01499 1.24955 D5 -0.89362 0.00007 0.00000 0.01557 0.01590 -0.87772 D6 -2.93851 0.00001 0.00000 0.02180 0.02226 -2.91625 D7 -3.02730 -0.00044 0.00000 0.00047 0.00033 -3.02697 D8 1.12770 -0.00014 0.00000 0.00107 0.00125 1.12894 D9 -0.91719 -0.00020 0.00000 0.00730 0.00761 -0.90958 D10 0.00294 0.00001 0.00000 -0.00061 -0.00039 0.00255 D11 1.83714 -0.00036 0.00000 -0.05498 -0.05547 1.78166 D12 -2.03507 -0.00092 0.00000 0.01629 0.01672 -2.01835 D13 -1.87283 0.00038 0.00000 0.08870 0.09015 -1.78268 D14 -0.03863 0.00000 0.00000 0.03433 0.03507 -0.00356 D15 2.37235 -0.00055 0.00000 0.10560 0.10726 2.47961 D16 2.04615 0.00091 0.00000 -0.02213 -0.02249 2.02366 D17 -2.40283 0.00054 0.00000 -0.07651 -0.07758 -2.48041 D18 0.00814 -0.00002 0.00000 -0.00523 -0.00538 0.00276 D19 1.87131 0.00085 0.00000 0.01349 0.01294 1.88426 D20 -0.16018 0.00012 0.00000 0.03160 0.03174 -0.12845 D21 -2.61794 0.00044 0.00000 -0.07989 -0.07961 -2.69755 D22 -1.77618 0.00011 0.00000 0.02077 0.02073 -1.75546 D23 1.13898 -0.00007 0.00000 -0.00042 -0.00056 1.13842 D24 0.11291 -0.00004 0.00000 -0.01177 -0.01197 0.10094 D25 3.02807 -0.00021 0.00000 -0.03296 -0.03326 2.99481 D26 2.68691 -0.00024 0.00000 0.08839 0.08897 2.77587 D27 -0.68112 -0.00041 0.00000 0.06720 0.06768 -0.61344 D28 -1.20175 0.00076 0.00000 -0.00991 -0.00978 -1.21153 D29 2.97624 0.00052 0.00000 -0.00787 -0.00774 2.96849 D30 0.97352 0.00072 0.00000 -0.00298 -0.00321 0.97031 D31 0.65434 0.00033 0.00000 -0.06785 -0.06837 0.58597 D32 -1.45086 0.00009 0.00000 -0.06581 -0.06633 -1.51719 D33 2.82961 0.00029 0.00000 -0.06092 -0.06180 2.76781 D34 -3.03566 0.00014 0.00000 0.02985 0.03002 -3.00564 D35 1.14232 -0.00011 0.00000 0.03189 0.03206 1.17438 D36 -0.86039 0.00010 0.00000 0.03678 0.03659 -0.82380 D37 0.98123 0.00029 0.00000 0.00354 0.00316 0.98440 D38 -1.24451 0.00023 0.00000 -0.01129 -0.01119 -1.25569 D39 3.01488 0.00045 0.00000 0.00740 0.00670 3.02157 D40 3.10967 -0.00002 0.00000 0.00201 0.00184 3.11151 D41 0.88393 -0.00007 0.00000 -0.01281 -0.01251 0.87142 D42 -1.13987 0.00014 0.00000 0.00588 0.00537 -1.13450 D43 -1.12745 0.00004 0.00000 -0.00723 -0.00702 -1.13447 D44 2.93000 -0.00002 0.00000 -0.02206 -0.02137 2.90863 D45 0.90619 0.00020 0.00000 -0.00336 -0.00349 0.90271 D46 -1.12037 0.00004 0.00000 -0.01761 -0.01773 -1.13810 D47 1.80672 -0.00012 0.00000 -0.04855 -0.04855 1.75818 D48 -3.00864 0.00020 0.00000 0.01066 0.01059 -2.99805 D49 -0.08155 0.00003 0.00000 -0.02028 -0.02023 -0.10178 D50 0.65281 0.00040 0.00000 -0.04305 -0.04312 0.60970 D51 -2.70328 0.00024 0.00000 -0.07399 -0.07394 -2.77722 D52 -2.97318 -0.00050 0.00000 0.01903 0.01903 -2.95415 D53 -0.97116 -0.00071 0.00000 0.01436 0.01448 -0.95668 D54 1.20316 -0.00074 0.00000 0.02102 0.02109 1.22425 D55 1.49806 -0.00009 0.00000 0.03446 0.03437 1.53243 D56 -2.78310 -0.00030 0.00000 0.02979 0.02982 -2.75329 D57 -0.60878 -0.00034 0.00000 0.03645 0.03643 -0.57235 D58 -1.14062 0.00011 0.00000 -0.01879 -0.01884 -1.15945 D59 0.86140 -0.00010 0.00000 -0.02346 -0.02339 0.83802 D60 3.03573 -0.00014 0.00000 -0.01680 -0.01678 3.01895 D61 0.14692 -0.00010 0.00000 -0.02287 -0.02290 0.12402 D62 -1.85980 -0.00087 0.00000 -0.03130 -0.03099 -1.89079 D63 2.64873 -0.00044 0.00000 0.04998 0.05023 2.69896 D64 0.01126 0.00000 0.00000 -0.01181 -0.01148 -0.00022 D65 -2.91573 0.00016 0.00000 0.01808 0.01815 -2.89759 D66 2.92655 -0.00017 0.00000 -0.03197 -0.03167 2.89488 D67 -0.00045 -0.00001 0.00000 -0.00207 -0.00204 -0.00249 D68 1.73239 -0.00024 0.00000 0.03394 0.03389 1.76628 D69 -2.52211 -0.00023 0.00000 0.02655 0.02667 -2.49545 D70 -0.44839 0.00011 0.00000 0.02454 0.02475 -0.42364 D71 -0.02593 0.00002 0.00000 0.01761 0.01756 -0.00837 D72 2.06425 0.00021 0.00000 0.01444 0.01431 2.07855 D73 -2.18005 0.00031 0.00000 0.00890 0.00862 -2.17143 D74 -2.12085 -0.00019 0.00000 0.02254 0.02266 -2.09819 D75 -0.03067 0.00000 0.00000 0.01938 0.01941 -0.01126 D76 2.00822 0.00011 0.00000 0.01383 0.01372 2.02194 D77 2.12603 -0.00030 0.00000 0.02510 0.02530 2.15133 D78 -2.06697 -0.00011 0.00000 0.02194 0.02205 -2.04493 D79 -0.02808 -0.00001 0.00000 0.01639 0.01636 -0.01172 D80 0.50388 -0.00011 0.00000 -0.03810 -0.03809 0.46579 D81 -1.26351 0.00071 0.00000 -0.02623 -0.02656 -1.29006 D82 -1.68778 0.00024 0.00000 -0.06546 -0.06559 -1.75337 D83 0.49499 -0.00013 0.00000 -0.05584 -0.05591 0.43908 D84 2.57041 0.00022 0.00000 -0.06031 -0.06057 2.50983 D85 -0.52439 0.00012 0.00000 0.05175 0.05183 -0.47256 D86 1.24049 -0.00071 0.00000 0.02335 0.02352 1.26400 D87 -0.24470 0.00021 0.00000 0.04336 0.04329 -0.20141 D88 1.84568 0.00012 0.00000 0.03799 0.03763 1.88331 D89 -2.32236 0.00015 0.00000 0.03933 0.03927 -2.28309 D90 0.24987 -0.00021 0.00000 -0.04691 -0.04676 0.20311 D91 -1.83825 -0.00011 0.00000 -0.04392 -0.04389 -1.88215 D92 2.32638 -0.00014 0.00000 -0.04155 -0.04154 2.28484 D93 -0.46461 0.00014 0.00000 0.00284 0.00304 -0.46157 D94 -1.60297 0.00024 0.00000 0.01724 0.01728 -1.58568 D95 1.59369 -0.00022 0.00000 0.00124 0.00117 1.59486 D96 0.45533 -0.00013 0.00000 0.01563 0.01541 0.47074 D97 -2.57480 -0.00004 0.00000 -0.00045 -0.00046 -2.57527 D98 2.57003 0.00005 0.00000 0.01395 0.01377 2.58380 Item Value Threshold Converged? Maximum Force 0.011984 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.116283 0.001800 NO RMS Displacement 0.022430 0.001200 NO Predicted change in Energy= 1.767146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762350 0.712592 -0.943302 2 6 0 -1.176200 1.370613 0.110337 3 6 0 -1.202417 -1.353457 0.035356 4 6 0 0.748209 -0.678976 -0.977957 5 1 0 0.533727 1.377773 -1.759557 6 1 0 0.503958 -1.300041 -1.823985 7 6 0 -2.096527 0.742703 -0.717378 8 1 0 -2.623722 1.310033 -1.481992 9 6 0 -2.110150 -0.661721 -0.755948 10 1 0 -2.649709 -1.176058 -1.548850 11 1 0 -1.108561 -2.431902 -0.083597 12 1 0 -1.057450 2.451321 0.050272 13 6 0 -0.811043 -0.811500 1.395033 14 1 0 -1.535498 -1.191235 2.128831 15 1 0 0.156697 -1.230846 1.691395 16 6 0 -0.802579 0.745959 1.439435 17 1 0 -1.531642 1.090934 2.185919 18 1 0 0.166601 1.135295 1.770444 19 8 0 1.806086 -1.159236 -0.209226 20 8 0 1.830894 1.132728 -0.155541 21 6 0 2.384040 -0.033773 0.444222 22 1 0 2.138909 -0.055592 1.515067 23 1 0 3.472588 -0.042200 0.306252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.302416 0.000000 3 C 3.014405 2.725227 0.000000 4 C 1.392072 3.014722 2.299276 0.000000 5 H 1.077500 2.533852 3.700747 2.210683 0.000000 6 H 2.212027 3.700936 2.524227 1.077564 2.678755 7 C 2.867948 1.387942 2.399985 3.190862 2.899601 8 H 3.480316 2.152788 3.378850 3.947167 3.170349 9 C 3.189842 2.398560 1.388755 2.867020 3.486668 10 H 3.946623 3.377819 2.153098 3.481215 4.086651 11 H 3.758622 3.808057 1.089038 2.705591 4.474324 12 H 2.705926 1.088871 3.807568 3.757183 2.638149 13 C 3.204096 2.558398 1.515128 2.842519 4.068509 14 H 4.282834 3.281231 2.126005 3.889712 5.099124 15 H 3.329473 3.323243 2.145854 2.789245 4.342363 16 C 2.850886 1.515351 2.557118 3.206114 3.523983 17 H 3.898405 2.124288 3.272362 4.282571 4.462601 18 H 2.810340 2.148126 3.328457 3.344183 3.557315 19 O 2.265390 3.923810 3.024670 1.393089 3.234012 20 O 1.392432 3.028183 3.926643 2.265137 2.077392 21 C 2.261009 3.841756 3.843359 2.261597 3.205115 22 H 2.920377 3.872632 3.877945 2.921955 3.918458 23 H 3.078390 4.862679 4.862967 3.078459 3.862744 6 7 8 9 10 6 H 0.000000 7 C 3.487106 0.000000 8 H 4.088010 1.088316 0.000000 9 C 2.895119 1.405020 2.163032 0.000000 10 H 3.168073 2.163100 2.487126 1.088283 0.000000 11 H 2.628741 3.384653 4.272388 2.142143 2.469666 12 H 4.474769 2.142042 2.470542 3.383667 4.272044 13 C 3.511407 2.920667 4.007989 2.517307 3.489992 14 H 4.449268 3.486514 4.525330 2.988739 3.842790 15 H 3.533169 3.843709 4.925157 3.384078 4.286969 16 C 4.067317 2.515185 3.488477 2.917364 4.004483 17 H 5.093109 2.978170 3.833303 3.472903 4.509748 18 H 4.354836 3.386021 4.288913 3.846494 4.928658 19 O 2.079137 4.371038 5.228806 3.985389 4.652847 20 O 3.234630 3.986529 4.651291 4.371768 5.229494 21 C 3.206697 4.693369 5.531165 4.693875 5.533153 22 H 3.920586 4.853865 5.790505 4.855863 5.794299 23 H 3.864303 5.716549 6.495486 5.716557 6.496888 11 12 13 14 15 11 H 0.000000 12 H 4.885325 0.000000 13 C 2.213722 3.537669 0.000000 14 H 2.572230 4.221037 1.098860 0.000000 15 H 2.488777 4.210201 1.095537 1.748269 0.000000 16 C 3.537237 2.214271 1.558114 2.182924 2.211662 17 H 4.211896 2.576141 2.182663 2.282886 2.913022 18 H 4.217629 2.487814 2.210595 2.904879 2.367481 19 O 3.182864 4.615549 3.089325 4.078446 2.517533 20 O 4.620839 3.181757 3.628241 4.685270 3.435198 21 C 4.269411 4.263184 3.423077 4.420453 2.819482 22 H 4.329970 4.318212 3.047626 3.894568 2.311164 23 H 5.181658 5.177297 4.486286 5.451881 3.785054 16 17 18 19 20 16 C 0.000000 17 H 1.098989 0.000000 18 H 1.095655 1.748889 0.000000 19 O 3.626704 4.684059 3.445559 0.000000 20 O 3.103018 4.097661 2.545446 2.292726 0.000000 21 C 3.428261 4.430692 2.835951 1.423971 1.423520 22 H 3.049682 3.903525 2.318066 2.074124 2.073140 23 H 4.492477 5.464380 3.802618 2.071404 2.070958 21 22 23 21 C 0.000000 22 H 1.098760 0.000000 23 H 1.097289 1.800031 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 0.754468 0.700175 -0.964617 2 6 0 -1.185675 1.362333 0.083483 3 6 0 -1.185930 -1.362848 0.067579 4 6 0 0.753606 -0.691889 -0.969091 5 1 0 0.515838 1.345290 -1.794008 6 1 0 0.511631 -1.333455 -1.800347 7 6 0 -2.103541 0.707863 -0.726193 8 1 0 -2.639555 1.253421 -1.500458 9 6 0 -2.103779 -0.697134 -0.734305 10 1 0 -2.641842 -1.233671 -1.513391 11 1 0 -1.082195 -2.442673 -0.028446 12 1 0 -1.077626 2.442570 -0.000498 13 6 0 -0.793810 -0.787828 1.413389 14 1 0 -1.511322 -1.158469 2.158570 15 1 0 0.179230 -1.191385 1.714281 16 6 0 -0.800183 0.770237 1.424045 17 1 0 -1.529240 1.124333 2.166250 18 1 0 0.166646 1.175899 1.742072 19 8 0 1.819450 -1.145242 -0.195044 20 8 0 1.822373 1.147479 -0.191075 21 6 0 2.389392 -0.000407 0.431224 22 1 0 2.149210 -0.001347 1.503411 23 1 0 3.477351 -0.001423 0.288440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9090909 1.0152415 0.9521684 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 650.9873154524 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.011328 -0.001439 -0.003937 Ang= 1.38 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) = -500.488706337 A.U. after 14 cycles NFock= 14 Conv=0.46D-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 -0.001602959 0.001781051 0.000539815 2 6 0.002859515 0.000093560 -0.000377156 3 6 0.002174651 0.000149821 -0.000553666 4 6 -0.001514252 -0.002125405 0.000614421 5 1 -0.000397461 0.000147267 -0.000094315 6 1 0.000034481 0.000040170 -0.000133532 7 6 -0.000553372 -0.000445588 -0.001012040 8 1 -0.000174086 0.000019048 0.000129603 9 6 -0.000518841 0.000112305 -0.000372619 10 1 -0.000156867 -0.000029551 0.000103844 11 1 -0.000030335 -0.000010022 -0.000029228 12 1 -0.000159559 0.000106943 0.000058722 13 6 -0.000320056 0.000002559 0.000267997 14 1 -0.000054500 0.000028989 -0.000002362 15 1 0.000004644 -0.000017797 -0.000070467 16 6 -0.000147378 -0.000043025 0.000376011 17 1 0.000092656 -0.000024650 0.000043560 18 1 -0.000033375 0.000124768 -0.000236870 19 8 0.000072795 -0.000075106 0.000177945 20 8 0.000298439 0.000289081 0.000487937 21 6 -0.000005285 -0.000007288 0.000024373 22 1 0.000135836 -0.000101085 0.000134337 23 1 -0.000004690 -0.000016048 -0.000076310 ------------------------------------------------------------------- Cartesian Forces: Max 0.002859515 RMS 0.000657516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001887763 RMS 0.000254639 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 --- -0.03953 0.00060 0.00124 0.00181 0.00262 Eigenvalues --- 0.00468 0.01348 0.01435 0.01539 0.01562 Eigenvalues --- 0.01836 0.01979 0.02081 0.02310 0.02362 Eigenvalues --- 0.02631 0.02852 0.03147 0.03269 0.03714 Eigenvalues --- 0.03976 0.04254 0.04649 0.04685 0.04991 Eigenvalues --- 0.05089 0.05199 0.05740 0.06031 0.06397 Eigenvalues --- 0.06867 0.07453 0.08841 0.09216 0.11299 Eigenvalues --- 0.11806 0.12431 0.12784 0.15783 0.15895 Eigenvalues --- 0.18222 0.18737 0.22977 0.23991 0.26552 Eigenvalues --- 0.27504 0.29526 0.29734 0.30381 0.32359 Eigenvalues --- 0.32500 0.32918 0.34520 0.35166 0.35276 Eigenvalues --- 0.35405 0.35463 0.36526 0.37258 0.37635 Eigenvalues --- 0.37808 0.38999 0.43878 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D21 1 0.58471 0.57716 0.15230 -0.15145 -0.13328 D63 R2 D26 D51 D13 1 0.13179 -0.12894 0.10433 -0.10433 0.10398 RFO step: Lambda0=1.603608622D-04 Lambda=-9.14469486D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00915652 RMS(Int)= 0.00013266 Iteration 2 RMS(Cart)= 0.00011311 RMS(Int)= 0.00008197 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35094 -0.00189 0.00000 0.00045 0.00040 4.35134 R2 2.63063 0.00147 0.00000 -0.00460 -0.00460 2.62603 R3 2.03618 0.00025 0.00000 0.00000 0.00000 2.03618 R4 2.63132 0.00056 0.00000 0.00221 0.00223 2.63355 R5 2.62283 0.00122 0.00000 -0.00111 -0.00109 2.62174 R6 2.05767 0.00009 0.00000 0.00043 0.00043 2.05810 R7 2.86360 0.00019 0.00000 0.00014 0.00007 2.86366 R8 4.34500 -0.00150 0.00000 0.05115 0.05110 4.39610 R9 2.62437 0.00069 0.00000 -0.00476 -0.00473 2.61964 R10 2.05798 0.00001 0.00000 -0.00006 -0.00006 2.05793 R11 2.86318 0.00021 0.00000 -0.00055 -0.00054 2.86264 R12 2.03630 0.00007 0.00000 -0.00082 -0.00082 2.03548 R13 2.63256 0.00017 0.00000 -0.00196 -0.00192 2.63063 R14 2.05662 0.00000 0.00000 -0.00010 -0.00010 2.05652 R15 2.65510 0.00008 0.00000 0.00468 0.00473 2.65983 R16 2.05656 0.00002 0.00000 0.00012 0.00012 2.05668 R17 2.07654 0.00002 0.00000 0.00020 0.00020 2.07675 R18 2.07027 -0.00002 0.00000 0.00001 -0.00007 2.07020 R19 2.94441 0.00015 0.00000 -0.00023 -0.00044 2.94397 R20 4.36747 -0.00006 0.00000 0.05914 0.05930 4.42676 R21 2.07679 -0.00004 0.00000 -0.00033 -0.00033 2.07646 R22 2.07049 -0.00009 0.00000 -0.00042 -0.00050 2.06999 R23 4.38051 -0.00003 0.00000 0.03734 0.03744 4.41795 R24 2.69091 0.00025 0.00000 0.00116 0.00110 2.69202 R25 2.69006 0.00028 0.00000 0.00098 0.00097 2.69103 R26 2.07636 -0.00004 0.00000 0.00047 0.00057 2.07693 R27 2.07358 0.00000 0.00000 0.00102 0.00102 2.07459 A1 1.86349 0.00012 0.00000 0.00499 0.00499 1.86848 A2 1.56239 -0.00020 0.00000 -0.01189 -0.01190 1.55049 A3 1.87652 0.00008 0.00000 -0.00996 -0.00994 1.86659 A4 2.20943 0.00010 0.00000 0.00568 0.00568 2.21511 A5 1.90022 -0.00022 0.00000 0.00048 0.00043 1.90065 A6 1.98792 0.00014 0.00000 0.00436 0.00427 1.99219 A7 1.72753 -0.00007 0.00000 0.00418 0.00424 1.73177 A8 1.73816 0.00006 0.00000 -0.00173 -0.00175 1.73641 A9 1.64684 0.00015 0.00000 -0.00625 -0.00630 1.64054 A10 2.08109 0.00001 0.00000 -0.00076 -0.00074 2.08035 A11 2.09447 -0.00009 0.00000 0.00270 0.00267 2.09713 A12 2.01598 0.00002 0.00000 -0.00032 -0.00031 2.01567 A13 1.72874 0.00000 0.00000 -0.00495 -0.00489 1.72385 A14 1.74085 0.00003 0.00000 0.00010 0.00008 1.74094 A15 1.64228 0.00009 0.00000 -0.01106 -0.01109 1.63119 A16 2.07985 -0.00005 0.00000 0.00163 0.00161 2.08145 A17 2.09671 -0.00003 0.00000 0.00365 0.00354 2.10025 A18 2.01526 0.00003 0.00000 0.00189 0.00187 2.01714 A19 1.86595 -0.00007 0.00000 -0.00593 -0.00595 1.86000 A20 2.21180 0.00006 0.00000 0.00818 0.00805 2.21985 A21 1.89987 -0.00018 0.00000 0.00329 0.00319 1.90306 A22 1.55544 -0.00001 0.00000 -0.01293 -0.01283 1.54261 A23 1.87539 0.00018 0.00000 -0.00708 -0.00705 1.86834 A24 1.98961 0.00008 0.00000 0.00515 0.00498 1.99459 A25 2.09943 0.00007 0.00000 0.00025 0.00027 2.09970 A26 2.06577 -0.00009 0.00000 0.00050 0.00047 2.06625 A27 2.09103 0.00004 0.00000 -0.00026 -0.00025 2.09079 A28 2.06679 -0.00005 0.00000 0.00147 0.00144 2.06823 A29 2.09878 0.00004 0.00000 0.00012 0.00013 2.09892 A30 2.09119 0.00001 0.00000 -0.00085 -0.00084 2.09035 A31 1.88111 -0.00001 0.00000 -0.00085 -0.00087 1.88024 A32 1.91136 -0.00012 0.00000 -0.00063 -0.00058 1.91078 A33 1.96549 0.00012 0.00000 0.00191 0.00197 1.96746 A34 1.84362 0.00003 0.00000 0.00049 0.00055 1.84417 A35 1.90708 0.00001 0.00000 0.00000 -0.00002 1.90706 A36 1.94992 -0.00004 0.00000 -0.00099 -0.00114 1.94879 A37 2.14401 0.00000 0.00000 0.00960 0.00956 2.15357 A38 1.96677 0.00002 0.00000 0.00067 0.00068 1.96745 A39 1.87842 0.00006 0.00000 0.00089 0.00088 1.87930 A40 1.91409 -0.00012 0.00000 -0.00312 -0.00302 1.91107 A41 1.90659 -0.00001 0.00000 0.00088 0.00090 1.90749 A42 1.94831 0.00006 0.00000 0.00038 0.00026 1.94857 A43 1.84426 -0.00001 0.00000 0.00033 0.00035 1.84461 A44 2.13742 -0.00005 0.00000 0.01738 0.01741 2.15483 A45 1.86394 0.00019 0.00000 0.00129 0.00112 1.86506 A46 1.86429 0.00003 0.00000 0.00131 0.00110 1.86539 A47 1.87194 0.00019 0.00000 0.00197 0.00178 1.87372 A48 1.91876 -0.00004 0.00000 -0.00075 -0.00070 1.91806 A49 1.91651 -0.00007 0.00000 -0.00081 -0.00076 1.91575 A50 1.91793 -0.00010 0.00000 0.00099 0.00118 1.91910 A51 1.91644 -0.00003 0.00000 -0.00005 -0.00005 1.91638 A52 1.92166 0.00004 0.00000 -0.00128 -0.00136 1.92030 A53 1.07367 0.00005 0.00000 -0.01354 -0.01361 1.06006 A54 1.85022 -0.00015 0.00000 -0.02123 -0.02141 1.82881 A55 1.86188 -0.00021 0.00000 -0.03313 -0.03311 1.82876 D1 -0.99007 -0.00005 0.00000 0.00213 0.00214 -0.98793 D2 -3.11734 -0.00006 0.00000 0.00219 0.00217 -3.11517 D3 1.12732 -0.00013 0.00000 0.00424 0.00420 1.13152 D4 1.24955 0.00000 0.00000 0.00485 0.00484 1.25439 D5 -0.87772 -0.00001 0.00000 0.00491 0.00488 -0.87284 D6 -2.91625 -0.00007 0.00000 0.00696 0.00690 -2.90935 D7 -3.02697 0.00010 0.00000 0.00399 0.00408 -3.02290 D8 1.12894 0.00009 0.00000 0.00405 0.00411 1.13305 D9 -0.90958 0.00003 0.00000 0.00610 0.00613 -0.90345 D10 0.00255 0.00004 0.00000 -0.00172 -0.00174 0.00081 D11 1.78166 0.00000 0.00000 -0.02002 -0.02008 1.76159 D12 -2.01835 -0.00004 0.00000 0.00803 0.00803 -2.01032 D13 -1.78268 0.00016 0.00000 0.00732 0.00733 -1.77535 D14 -0.00356 0.00011 0.00000 -0.01098 -0.01101 -0.01457 D15 2.47961 0.00008 0.00000 0.01707 0.01710 2.49670 D16 2.02366 0.00008 0.00000 -0.01050 -0.01053 2.01313 D17 -2.48041 0.00004 0.00000 -0.02880 -0.02886 -2.50928 D18 0.00276 0.00000 0.00000 -0.00075 -0.00076 0.00200 D19 1.88426 0.00014 0.00000 0.02276 0.02277 1.90703 D20 -0.12845 0.00007 0.00000 0.02191 0.02193 -0.10652 D21 -2.69755 0.00000 0.00000 0.00578 0.00575 -2.69179 D22 -1.75546 -0.00006 0.00000 0.00131 0.00129 -1.75417 D23 1.13842 0.00006 0.00000 0.00349 0.00347 1.14189 D24 0.10094 -0.00003 0.00000 0.00163 0.00163 0.10257 D25 2.99481 0.00009 0.00000 0.00381 0.00381 2.99862 D26 2.77587 -0.00016 0.00000 0.00543 0.00543 2.78131 D27 -0.61344 -0.00004 0.00000 0.00760 0.00762 -0.60582 D28 -1.21153 0.00007 0.00000 -0.01088 -0.01089 -1.22242 D29 2.96849 0.00004 0.00000 -0.01299 -0.01302 2.95548 D30 0.97031 0.00008 0.00000 -0.01226 -0.01235 0.95795 D31 0.58597 0.00006 0.00000 -0.00922 -0.00921 0.57677 D32 -1.51719 0.00002 0.00000 -0.01133 -0.01133 -1.52852 D33 2.76781 0.00006 0.00000 -0.01060 -0.01067 2.75714 D34 -3.00564 -0.00007 0.00000 -0.00571 -0.00568 -3.01133 D35 1.17438 -0.00011 0.00000 -0.00782 -0.00781 1.16657 D36 -0.82380 -0.00007 0.00000 -0.00709 -0.00715 -0.83096 D37 0.98440 0.00011 0.00000 0.00068 0.00071 0.98511 D38 -1.25569 0.00007 0.00000 -0.00189 -0.00190 -1.25759 D39 3.02157 -0.00004 0.00000 -0.00203 -0.00203 3.01954 D40 3.11151 0.00007 0.00000 0.00094 0.00097 3.11248 D41 0.87142 0.00002 0.00000 -0.00164 -0.00165 0.86978 D42 -1.13450 -0.00009 0.00000 -0.00177 -0.00178 -1.13628 D43 -1.13447 0.00012 0.00000 0.00038 0.00041 -1.13406 D44 2.90863 0.00007 0.00000 -0.00220 -0.00221 2.90642 D45 0.90271 -0.00003 0.00000 -0.00233 -0.00234 0.90037 D46 -1.13810 0.00001 0.00000 0.00265 0.00268 -1.13542 D47 1.75818 0.00006 0.00000 0.00592 0.00594 1.76411 D48 -2.99805 -0.00001 0.00000 0.00511 0.00513 -2.99293 D49 -0.10178 0.00004 0.00000 0.00838 0.00839 -0.09339 D50 0.60970 0.00012 0.00000 -0.01255 -0.01258 0.59712 D51 -2.77722 0.00017 0.00000 -0.00929 -0.00932 -2.78653 D52 -2.95415 -0.00004 0.00000 -0.00165 -0.00162 -2.95577 D53 -0.95668 -0.00007 0.00000 -0.00186 -0.00174 -0.95842 D54 1.22425 -0.00012 0.00000 -0.00225 -0.00223 1.22202 D55 1.53243 -0.00009 0.00000 0.01018 0.01020 1.54263 D56 -2.75329 -0.00012 0.00000 0.00997 0.01009 -2.74320 D57 -0.57235 -0.00017 0.00000 0.00958 0.00959 -0.56276 D58 -1.15945 0.00004 0.00000 -0.00677 -0.00679 -1.16625 D59 0.83802 0.00002 0.00000 -0.00698 -0.00691 0.83111 D60 3.01895 -0.00004 0.00000 -0.00737 -0.00740 3.01155 D61 0.12402 -0.00006 0.00000 -0.02072 -0.02072 0.10330 D62 -1.89079 0.00002 0.00000 -0.01171 -0.01165 -1.90244 D63 2.69896 -0.00009 0.00000 0.00477 0.00478 2.70375 D64 -0.00022 -0.00004 0.00000 0.00347 0.00345 0.00324 D65 -2.89759 -0.00009 0.00000 0.00008 0.00007 -2.89752 D66 2.89488 0.00009 0.00000 0.00571 0.00569 2.90058 D67 -0.00249 0.00003 0.00000 0.00232 0.00231 -0.00017 D68 1.76628 0.00006 0.00000 0.01379 0.01373 1.78001 D69 -2.49545 0.00000 0.00000 0.01274 0.01272 -2.48272 D70 -0.42364 0.00002 0.00000 0.01250 0.01242 -0.41122 D71 -0.00837 0.00001 0.00000 0.00049 0.00050 -0.00788 D72 2.07855 0.00008 0.00000 0.00264 0.00265 2.08120 D73 -2.17143 0.00010 0.00000 0.00382 0.00378 -2.16764 D74 -2.09819 -0.00006 0.00000 0.00035 0.00034 -2.09784 D75 -0.01126 0.00002 0.00000 0.00250 0.00249 -0.00877 D76 2.02194 0.00003 0.00000 0.00367 0.00363 2.02557 D77 2.15133 -0.00008 0.00000 0.00034 0.00035 2.15168 D78 -2.04493 -0.00001 0.00000 0.00249 0.00250 -2.04243 D79 -0.01172 0.00001 0.00000 0.00367 0.00363 -0.00809 D80 0.46579 -0.00001 0.00000 -0.01624 -0.01607 0.44972 D81 -1.29006 0.00014 0.00000 0.01397 0.01378 -1.27628 D82 -1.75337 -0.00003 0.00000 -0.01241 -0.01241 -1.76578 D83 0.43908 -0.00005 0.00000 -0.01358 -0.01358 0.42550 D84 2.50983 -0.00003 0.00000 -0.01212 -0.01215 2.49768 D85 -0.47256 0.00004 0.00000 0.01649 0.01633 -0.45623 D86 1.26400 -0.00002 0.00000 0.00559 0.00584 1.26984 D87 -0.20141 0.00006 0.00000 0.03407 0.03404 -0.16737 D88 1.88331 0.00002 0.00000 0.03600 0.03612 1.91943 D89 -2.28309 0.00001 0.00000 0.03342 0.03349 -2.24960 D90 0.20311 -0.00007 0.00000 -0.03453 -0.03452 0.16859 D91 -1.88215 -0.00008 0.00000 -0.03535 -0.03539 -1.91754 D92 2.28484 -0.00006 0.00000 -0.03437 -0.03442 2.25042 D93 -0.46157 -0.00010 0.00000 -0.01972 -0.01939 -0.48096 D94 -1.58568 -0.00009 0.00000 0.00453 0.00432 -1.58137 D95 1.59486 0.00005 0.00000 -0.01717 -0.01693 1.57793 D96 0.47074 0.00006 0.00000 0.00707 0.00678 0.47752 D97 -2.57527 -0.00002 0.00000 -0.01741 -0.01712 -2.59238 D98 2.58380 -0.00001 0.00000 0.00684 0.00659 2.59040 Item Value Threshold Converged? Maximum Force 0.001888 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.060686 0.001800 NO RMS Displacement 0.009167 0.001200 NO Predicted change in Energy= 3.375019D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765464 0.714214 -0.938611 2 6 0 -1.179198 1.368830 0.106312 3 6 0 -1.218371 -1.358644 0.038302 4 6 0 0.758723 -0.674814 -0.979159 5 1 0 0.531224 1.386447 -1.747459 6 1 0 0.507116 -1.300408 -1.819121 7 6 0 -2.098669 0.741801 -0.722052 8 1 0 -2.623833 1.308952 -1.488119 9 6 0 -2.116639 -0.665152 -0.757864 10 1 0 -2.655912 -1.178637 -1.551598 11 1 0 -1.123751 -2.436956 -0.080967 12 1 0 -1.060370 2.449742 0.045959 13 6 0 -0.817363 -0.812941 1.393348 14 1 0 -1.539680 -1.187470 2.132073 15 1 0 0.150338 -1.235262 1.685448 16 6 0 -0.800952 0.744317 1.434207 17 1 0 -1.521948 1.095364 2.185423 18 1 0 0.172768 1.129824 1.755352 19 8 0 1.806692 -1.156917 -0.199928 20 8 0 1.821448 1.137184 -0.133528 21 6 0 2.392231 -0.031033 0.447283 22 1 0 2.171023 -0.061341 1.523426 23 1 0 3.478219 -0.033685 0.286505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.302628 0.000000 3 C 3.030957 2.728603 0.000000 4 C 1.389636 3.018322 2.326317 0.000000 5 H 1.077498 2.522364 3.712889 2.211524 0.000000 6 H 2.213762 3.698078 2.535887 1.077130 2.687918 7 C 2.872442 1.387365 2.401027 3.199624 2.895404 8 H 3.484682 2.152386 3.379549 3.954245 3.166646 9 C 3.200287 2.400558 1.386252 2.883881 3.492783 10 H 3.957834 3.379192 2.150979 3.498750 4.095833 11 H 3.772871 3.810795 1.089007 2.730494 4.487153 12 H 2.704645 1.089097 3.811669 3.758034 2.622998 13 C 3.205554 2.558811 1.514842 2.851651 4.064562 14 H 4.284762 3.281513 2.125186 3.901953 5.095533 15 H 3.326338 3.323046 2.145152 2.790048 4.336276 16 C 2.843383 1.515385 2.558365 3.204817 3.508564 17 H 3.890645 2.124845 3.274819 4.283640 4.446100 18 H 2.789526 2.145757 3.328063 3.328305 3.530444 19 O 2.265158 3.922847 3.041127 1.392072 3.238884 20 O 1.393615 3.019116 3.936900 2.264468 2.081245 21 C 2.263286 3.851102 3.868625 2.262198 3.207724 22 H 2.939167 3.908655 3.921298 2.938345 3.934936 23 H 3.069087 4.867345 4.886213 3.067346 3.852085 6 7 8 9 10 6 H 0.000000 7 C 3.487735 0.000000 8 H 4.089153 1.088263 0.000000 9 C 2.900674 1.407523 2.165088 0.000000 10 H 3.176656 2.164889 2.488605 1.088346 0.000000 11 H 2.640578 3.386141 4.273424 2.140865 2.468530 12 H 4.472042 2.141255 2.469659 3.385912 4.273532 13 C 3.508822 2.921281 4.008567 2.517473 3.490945 14 H 4.451300 3.490070 4.529161 2.992897 3.849089 15 H 3.523286 3.842249 4.923473 3.381417 4.284474 16 C 4.059075 2.516651 3.490229 2.919385 4.006702 17 H 5.088537 2.985135 3.841182 3.480806 4.519102 18 H 4.335283 3.383419 4.286394 3.844422 4.926088 19 O 2.081171 4.373739 5.231587 3.993201 4.662866 20 O 3.241997 3.983718 4.650263 4.375698 5.236478 21 C 3.209604 4.704552 5.540961 4.710031 5.549439 22 H 3.934018 4.890550 5.825612 4.894171 5.831245 23 H 3.855606 5.720162 6.495152 5.726420 6.505159 11 12 13 14 15 11 H 0.000000 12 H 4.888757 0.000000 13 C 2.214702 3.538306 0.000000 14 H 2.575221 4.220298 1.098967 0.000000 15 H 2.487488 4.211056 1.095502 1.748691 0.000000 16 C 3.538425 2.214273 1.557880 2.182782 2.210613 17 H 4.215730 2.573849 2.182992 2.283526 2.911758 18 H 4.216035 2.486933 2.210372 2.905899 2.366226 19 O 3.200023 4.613946 3.089096 4.078894 2.510835 20 O 4.631570 3.171734 3.619069 4.672702 3.424877 21 C 4.292976 4.270335 3.436265 4.431229 2.830072 22 H 4.367283 4.350902 3.084198 3.925294 2.342543 23 H 5.204697 5.179195 4.503817 5.469611 3.804684 16 17 18 19 20 16 C 0.000000 17 H 1.098815 0.000000 18 H 1.095391 1.748774 0.000000 19 O 3.617305 4.673598 3.423743 0.000000 20 O 3.080441 4.069100 2.507203 2.295110 0.000000 21 C 3.430977 4.428397 2.825712 1.424554 1.424032 22 H 3.080532 3.926097 2.337881 2.074361 2.074648 23 H 4.498200 5.466471 3.799641 2.071779 2.071775 21 22 23 21 C 0.000000 22 H 1.099061 0.000000 23 H 1.097828 1.799861 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 0.757045 0.701564 -0.963757 2 6 0 -1.182286 1.364003 0.086132 3 6 0 -1.204775 -1.364462 0.070409 4 6 0 0.758746 -0.688001 -0.977796 5 1 0 0.511308 1.356775 -1.783095 6 1 0 0.503593 -1.331056 -1.803379 7 6 0 -2.105150 0.715615 -0.721763 8 1 0 -2.640743 1.264788 -1.493686 9 6 0 -2.114520 -0.691849 -0.730623 10 1 0 -2.657619 -1.223710 -1.509510 11 1 0 -1.104394 -2.444251 -0.029168 12 1 0 -1.070858 2.444278 0.004139 13 6 0 -0.795107 -0.790527 1.411125 14 1 0 -1.508386 -1.155332 2.163374 15 1 0 0.177831 -1.201218 1.702411 16 6 0 -0.788203 0.767299 1.422184 17 1 0 -1.504649 1.128171 2.173098 18 1 0 0.185893 1.164865 1.727078 19 8 0 1.816692 -1.148667 -0.199079 20 8 0 1.817498 1.146331 -0.176495 21 6 0 2.400858 -0.007042 0.421241 22 1 0 2.189500 -0.018164 1.499730 23 1 0 3.485356 -0.006065 0.250687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101561 1.0129929 0.9490821 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 650.5989701147 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001574 -0.001195 0.001322 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) = -500.488664010 A.U. after 12 cycles NFock= 12 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 -0.000004967 0.000131145 -0.000085587 2 6 0.000066273 0.000000092 -0.000111451 3 6 0.000537689 -0.000022592 -0.000095794 4 6 -0.000273074 -0.000093262 0.000020059 5 1 -0.000061593 -0.000014541 0.000038057 6 1 -0.000103220 -0.000026700 -0.000031928 7 6 0.000079247 0.000053660 0.000075195 8 1 -0.000030944 0.000002954 0.000027955 9 6 -0.000022300 0.000096524 -0.000185161 10 1 -0.000033866 -0.000002049 0.000034070 11 1 -0.000057964 -0.000022648 0.000023780 12 1 -0.000024814 -0.000005800 0.000002226 13 6 -0.000099000 -0.000099611 0.000062370 14 1 0.000017836 -0.000017853 0.000001053 15 1 0.000017504 -0.000066506 0.000030995 16 6 -0.000083840 0.000071650 0.000004641 17 1 -0.000024314 0.000004815 -0.000007913 18 1 0.000017476 0.000071075 0.000037067 19 8 0.000005382 -0.000104900 0.000224874 20 8 -0.000005314 0.000048024 0.000081193 21 6 0.000100789 -0.000025992 0.000103073 22 1 -0.000034956 0.000020617 -0.000209822 23 1 0.000017970 0.000001900 -0.000038952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537689 RMS 0.000100633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322927 RMS 0.000042536 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03818 0.00023 0.00101 0.00184 0.00303 Eigenvalues --- 0.00475 0.01348 0.01435 0.01539 0.01563 Eigenvalues --- 0.01840 0.01981 0.02081 0.02308 0.02363 Eigenvalues --- 0.02634 0.02836 0.03146 0.03265 0.03714 Eigenvalues --- 0.03960 0.04252 0.04645 0.04686 0.04981 Eigenvalues --- 0.05086 0.05194 0.05739 0.06029 0.06397 Eigenvalues --- 0.06865 0.07453 0.08840 0.09215 0.11299 Eigenvalues --- 0.11807 0.12428 0.12782 0.15777 0.15890 Eigenvalues --- 0.18222 0.18730 0.22971 0.23988 0.26547 Eigenvalues --- 0.27498 0.29524 0.29733 0.30364 0.32357 Eigenvalues --- 0.32500 0.32917 0.34518 0.35166 0.35277 Eigenvalues --- 0.35405 0.35463 0.36527 0.37259 0.37638 Eigenvalues --- 0.37812 0.38998 0.43879 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D21 1 0.58725 0.57272 0.15696 -0.15272 -0.13915 D63 R2 D13 D26 D27 1 0.13369 -0.12778 0.10831 0.10385 0.10377 RFO step: Lambda0=1.523317727D-06 Lambda=-4.92035837D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02232232 RMS(Int)= 0.00048008 Iteration 2 RMS(Cart)= 0.00047943 RMS(Int)= 0.00029504 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00029504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35134 -0.00008 0.00000 0.11008 0.10984 4.46118 R2 2.62603 0.00012 0.00000 -0.00217 -0.00233 2.62370 R3 2.03618 -0.00002 0.00000 -0.00166 -0.00166 2.03451 R4 2.63355 0.00005 0.00000 -0.00780 -0.00768 2.62587 R5 2.62174 -0.00009 0.00000 -0.00562 -0.00544 2.61630 R6 2.05810 -0.00001 0.00000 -0.00039 -0.00039 2.05770 R7 2.86366 0.00001 0.00000 -0.00295 -0.00296 2.86070 R8 4.39610 -0.00032 0.00000 -0.11549 -0.11561 4.28049 R9 2.61964 0.00017 0.00000 0.00537 0.00553 2.62517 R10 2.05793 0.00002 0.00000 0.00061 0.00061 2.05853 R11 2.86264 0.00000 0.00000 0.00190 0.00158 2.86422 R12 2.03548 0.00006 0.00000 0.00153 0.00153 2.03701 R13 2.63063 0.00016 0.00000 0.00834 0.00845 2.63908 R14 2.05652 0.00000 0.00000 0.00039 0.00039 2.05691 R15 2.65983 0.00002 0.00000 0.00090 0.00127 2.66110 R16 2.05668 -0.00001 0.00000 -0.00043 -0.00043 2.05624 R17 2.07675 0.00000 0.00000 -0.00084 -0.00084 2.07591 R18 2.07020 0.00001 0.00000 -0.00102 -0.00128 2.06892 R19 2.94397 0.00012 0.00000 -0.00036 -0.00124 2.94273 R20 4.42676 0.00001 0.00000 0.09604 0.09644 4.52321 R21 2.07646 0.00001 0.00000 0.00064 0.00064 2.07710 R22 2.06999 0.00005 0.00000 0.00003 -0.00035 2.06964 R23 4.41795 0.00004 0.00000 0.11468 0.11514 4.53309 R24 2.69202 0.00004 0.00000 -0.00126 -0.00117 2.69085 R25 2.69103 0.00004 0.00000 0.00308 0.00289 2.69392 R26 2.07693 -0.00013 0.00000 -0.00025 0.00009 2.07701 R27 2.07459 0.00002 0.00000 0.00186 0.00186 2.07645 A1 1.86848 -0.00003 0.00000 -0.02126 -0.02144 1.84705 A2 1.55049 -0.00002 0.00000 -0.02054 -0.02014 1.53035 A3 1.86659 0.00001 0.00000 -0.00511 -0.00501 1.86157 A4 2.21511 0.00002 0.00000 0.01344 0.01280 2.22791 A5 1.90065 -0.00001 0.00000 0.00750 0.00722 1.90788 A6 1.99219 0.00002 0.00000 0.00919 0.00874 2.00093 A7 1.73177 -0.00003 0.00000 -0.01837 -0.01800 1.71376 A8 1.73641 0.00003 0.00000 0.00937 0.00927 1.74568 A9 1.64054 0.00001 0.00000 -0.02868 -0.02875 1.61179 A10 2.08035 -0.00001 0.00000 0.00270 0.00265 2.08300 A11 2.09713 0.00000 0.00000 0.00973 0.00893 2.10606 A12 2.01567 0.00000 0.00000 0.00458 0.00459 2.02026 A13 1.72385 -0.00004 0.00000 0.02135 0.02170 1.74555 A14 1.74094 0.00002 0.00000 -0.00932 -0.00934 1.73160 A15 1.63119 0.00006 0.00000 0.02098 0.02081 1.65200 A16 2.08145 0.00002 0.00000 -0.00292 -0.00292 2.07853 A17 2.10025 -0.00003 0.00000 -0.00804 -0.00868 2.09157 A18 2.01714 0.00000 0.00000 -0.00360 -0.00362 2.01352 A19 1.86000 0.00005 0.00000 0.02244 0.02242 1.88242 A20 2.21985 0.00000 0.00000 -0.00820 -0.00849 2.21135 A21 1.90306 -0.00001 0.00000 -0.00468 -0.00477 1.89829 A22 1.54261 -0.00005 0.00000 0.01120 0.01125 1.55386 A23 1.86834 -0.00004 0.00000 -0.01222 -0.01215 1.85619 A24 1.99459 0.00004 0.00000 -0.00169 -0.00163 1.99296 A25 2.09970 -0.00001 0.00000 -0.00188 -0.00193 2.09777 A26 2.06625 0.00003 0.00000 0.00514 0.00516 2.07140 A27 2.09079 -0.00002 0.00000 -0.00067 -0.00069 2.09009 A28 2.06823 0.00000 0.00000 -0.00525 -0.00524 2.06300 A29 2.09892 0.00001 0.00000 0.00269 0.00268 2.10159 A30 2.09035 0.00000 0.00000 0.00123 0.00122 2.09157 A31 1.88024 0.00003 0.00000 -0.00347 -0.00342 1.87682 A32 1.91078 -0.00003 0.00000 -0.00041 -0.00033 1.91045 A33 1.96746 -0.00003 0.00000 0.00081 0.00088 1.96834 A34 1.84417 -0.00001 0.00000 0.00184 0.00206 1.84622 A35 1.90706 0.00000 0.00000 0.00134 0.00130 1.90835 A36 1.94879 0.00003 0.00000 -0.00017 -0.00051 1.94827 A37 2.15357 -0.00004 0.00000 0.01416 0.01385 2.16742 A38 1.96745 0.00003 0.00000 -0.00015 -0.00010 1.96736 A39 1.87930 -0.00001 0.00000 0.00398 0.00395 1.88325 A40 1.91107 -0.00003 0.00000 -0.00263 -0.00215 1.90892 A41 1.90749 0.00000 0.00000 0.00043 0.00047 1.90796 A42 1.94857 -0.00001 0.00000 -0.00074 -0.00140 1.94716 A43 1.84461 0.00002 0.00000 -0.00071 -0.00058 1.84403 A44 2.15483 -0.00004 0.00000 0.02001 0.01976 2.17459 A45 1.86506 -0.00003 0.00000 0.00351 0.00299 1.86805 A46 1.86539 0.00001 0.00000 0.00280 0.00221 1.86760 A47 1.87372 0.00004 0.00000 0.00221 0.00169 1.87540 A48 1.91806 -0.00005 0.00000 0.00386 0.00444 1.92250 A49 1.91575 0.00001 0.00000 0.00105 0.00098 1.91673 A50 1.91910 -0.00003 0.00000 -0.00323 -0.00317 1.91593 A51 1.91638 -0.00001 0.00000 -0.00171 -0.00155 1.91484 A52 1.92030 0.00003 0.00000 -0.00209 -0.00230 1.91800 A53 1.06006 0.00004 0.00000 -0.02865 -0.02850 1.03155 A54 1.82881 0.00002 0.00000 -0.04116 -0.04165 1.78715 A55 1.82876 0.00004 0.00000 -0.04439 -0.04467 1.78410 D1 -0.98793 -0.00001 0.00000 0.00810 0.00791 -0.98002 D2 -3.11517 -0.00001 0.00000 0.00795 0.00781 -3.10736 D3 1.13152 -0.00001 0.00000 0.00810 0.00806 1.13957 D4 1.25439 -0.00001 0.00000 0.01011 0.01017 1.26457 D5 -0.87284 0.00000 0.00000 0.00996 0.01007 -0.86277 D6 -2.90935 -0.00001 0.00000 0.01011 0.01033 -2.89902 D7 -3.02290 0.00001 0.00000 0.01246 0.01239 -3.01051 D8 1.13305 0.00001 0.00000 0.01232 0.01229 1.14534 D9 -0.90345 0.00000 0.00000 0.01246 0.01254 -0.89091 D10 0.00081 -0.00001 0.00000 -0.00413 -0.00406 -0.00325 D11 1.76159 -0.00004 0.00000 0.02574 0.02565 1.78723 D12 -2.01032 0.00001 0.00000 0.00072 0.00083 -2.00949 D13 -1.77535 0.00003 0.00000 0.03466 0.03490 -1.74045 D14 -0.01457 0.00000 0.00000 0.06454 0.06461 0.05004 D15 2.49670 0.00005 0.00000 0.03952 0.03979 2.53649 D16 2.01313 -0.00002 0.00000 -0.01749 -0.01751 1.99562 D17 -2.50928 -0.00004 0.00000 0.01239 0.01219 -2.49708 D18 0.00200 0.00000 0.00000 -0.01263 -0.01262 -0.01062 D19 1.90703 -0.00001 0.00000 0.02127 0.02095 1.92798 D20 -0.10652 0.00002 0.00000 0.04505 0.04502 -0.06150 D21 -2.69179 -0.00002 0.00000 -0.00160 -0.00164 -2.69343 D22 -1.75417 -0.00003 0.00000 -0.02946 -0.02951 -1.78367 D23 1.14189 -0.00002 0.00000 -0.01769 -0.01772 1.12417 D24 0.10257 -0.00001 0.00000 -0.02895 -0.02894 0.07363 D25 2.99862 0.00000 0.00000 -0.01718 -0.01715 2.98147 D26 2.78131 -0.00002 0.00000 0.01335 0.01351 2.79482 D27 -0.60582 -0.00002 0.00000 0.02512 0.02530 -0.58053 D28 -1.22242 0.00004 0.00000 -0.00425 -0.00432 -1.22673 D29 2.95548 0.00003 0.00000 -0.00738 -0.00752 2.94796 D30 0.95795 0.00003 0.00000 -0.00733 -0.00784 0.95011 D31 0.57677 0.00001 0.00000 -0.04139 -0.04143 0.53534 D32 -1.52852 0.00000 0.00000 -0.04452 -0.04463 -1.57316 D33 2.75714 0.00000 0.00000 -0.04447 -0.04495 2.71219 D34 -3.01133 0.00000 0.00000 -0.00114 -0.00098 -3.01231 D35 1.16657 -0.00001 0.00000 -0.00426 -0.00418 1.16239 D36 -0.83096 -0.00001 0.00000 -0.00421 -0.00450 -0.83546 D37 0.98511 -0.00002 0.00000 0.00612 0.00625 0.99136 D38 -1.25759 -0.00001 0.00000 0.00632 0.00620 -1.25140 D39 3.01954 -0.00003 0.00000 0.00581 0.00569 3.02523 D40 3.11248 -0.00001 0.00000 0.00672 0.00687 3.11935 D41 0.86978 0.00000 0.00000 0.00692 0.00682 0.87660 D42 -1.13628 -0.00001 0.00000 0.00641 0.00632 -1.12996 D43 -1.13406 0.00001 0.00000 0.00627 0.00626 -1.12780 D44 2.90642 0.00002 0.00000 0.00646 0.00621 2.91263 D45 0.90037 0.00000 0.00000 0.00596 0.00571 0.90607 D46 -1.13542 -0.00003 0.00000 -0.01425 -0.01416 -1.14958 D47 1.76411 0.00001 0.00000 -0.02029 -0.02013 1.74398 D48 -2.99293 -0.00003 0.00000 -0.01564 -0.01572 -3.00864 D49 -0.09339 0.00001 0.00000 -0.02168 -0.02169 -0.11508 D50 0.59712 0.00001 0.00000 0.02180 0.02161 0.61873 D51 -2.78653 0.00004 0.00000 0.01576 0.01564 -2.77090 D52 -2.95577 -0.00001 0.00000 -0.00219 -0.00216 -2.95793 D53 -0.95842 -0.00002 0.00000 -0.00208 -0.00173 -0.96014 D54 1.22202 -0.00002 0.00000 -0.00203 -0.00201 1.22002 D55 1.54263 0.00001 0.00000 -0.03858 -0.03856 1.50407 D56 -2.74320 0.00000 0.00000 -0.03847 -0.03813 -2.78133 D57 -0.56276 0.00000 0.00000 -0.03841 -0.03841 -0.60117 D58 -1.16625 0.00003 0.00000 -0.00268 -0.00280 -1.16905 D59 0.83111 0.00003 0.00000 -0.00256 -0.00237 0.82874 D60 3.01155 0.00003 0.00000 -0.00251 -0.00265 3.00890 D61 0.10330 -0.00003 0.00000 -0.02482 -0.02487 0.07843 D62 -1.90244 -0.00007 0.00000 -0.04233 -0.04234 -1.94479 D63 2.70375 0.00000 0.00000 -0.04871 -0.04883 2.65492 D64 0.00324 0.00001 0.00000 -0.01653 -0.01646 -0.01323 D65 -2.89752 -0.00002 0.00000 -0.01073 -0.01074 -2.90826 D66 2.90058 0.00002 0.00000 -0.00500 -0.00491 2.89567 D67 -0.00017 -0.00001 0.00000 0.00079 0.00081 0.00064 D68 1.78001 -0.00005 0.00000 -0.03813 -0.03860 1.74140 D69 -2.48272 -0.00003 0.00000 -0.04139 -0.04166 -2.52439 D70 -0.41122 -0.00001 0.00000 -0.03874 -0.03913 -0.45034 D71 -0.00788 0.00002 0.00000 0.04549 0.04550 0.03763 D72 2.08120 0.00002 0.00000 0.05070 0.05074 2.13194 D73 -2.16764 0.00004 0.00000 0.04966 0.04949 -2.11815 D74 -2.09784 -0.00001 0.00000 0.04842 0.04837 -2.04948 D75 -0.00877 0.00000 0.00000 0.05363 0.05361 0.04484 D76 2.02557 0.00001 0.00000 0.05259 0.05236 2.07793 D77 2.15168 -0.00002 0.00000 0.04543 0.04534 2.19702 D78 -2.04243 -0.00002 0.00000 0.05063 0.05058 -1.99185 D79 -0.00809 0.00000 0.00000 0.04960 0.04933 0.04124 D80 0.44972 0.00002 0.00000 0.01233 0.01278 0.46250 D81 -1.27628 -0.00003 0.00000 0.04734 0.04663 -1.22965 D82 -1.76578 0.00000 0.00000 -0.03850 -0.03837 -1.80415 D83 0.42550 0.00001 0.00000 -0.04118 -0.04108 0.38441 D84 2.49768 0.00002 0.00000 -0.04149 -0.04163 2.45605 D85 -0.45623 -0.00002 0.00000 0.02290 0.02265 -0.43359 D86 1.26984 -0.00001 0.00000 -0.00665 -0.00593 1.26391 D87 -0.16737 0.00004 0.00000 0.05230 0.05222 -0.11515 D88 1.91943 0.00001 0.00000 0.05191 0.05192 1.97135 D89 -2.24960 0.00003 0.00000 0.05246 0.05254 -2.19706 D90 0.16859 -0.00004 0.00000 -0.05992 -0.05981 0.10878 D91 -1.91754 0.00001 0.00000 -0.06407 -0.06436 -1.98190 D92 2.25042 -0.00001 0.00000 -0.05831 -0.05851 2.19191 D93 -0.48096 0.00004 0.00000 -0.01480 -0.01390 -0.49486 D94 -1.58137 -0.00002 0.00000 0.02904 0.02818 -1.55319 D95 1.57793 0.00005 0.00000 -0.01171 -0.01108 1.56684 D96 0.47752 -0.00001 0.00000 0.03213 0.03099 0.50851 D97 -2.59238 0.00004 0.00000 -0.01725 -0.01650 -2.60888 D98 2.59040 -0.00002 0.00000 0.02658 0.02558 2.61598 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.114217 0.001800 NO RMS Displacement 0.022337 0.001200 NO Predicted change in Energy=-2.746906D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780362 0.705614 -0.936682 2 6 0 -1.219534 1.382754 0.119278 3 6 0 -1.186002 -1.344514 0.021121 4 6 0 0.743703 -0.682058 -0.962867 5 1 0 0.537200 1.385097 -1.735608 6 1 0 0.504023 -1.304306 -1.809810 7 6 0 -2.113363 0.741315 -0.721218 8 1 0 -2.649176 1.304629 -1.483020 9 6 0 -2.105338 -0.666046 -0.769021 10 1 0 -2.633868 -1.183670 -1.566967 11 1 0 -1.080452 -2.422369 -0.096040 12 1 0 -1.110098 2.464313 0.056550 13 6 0 -0.819990 -0.800998 1.387836 14 1 0 -1.560053 -1.182138 2.104626 15 1 0 0.141594 -1.220071 1.701491 16 6 0 -0.810490 0.755486 1.434899 17 1 0 -1.513248 1.100225 2.206536 18 1 0 0.169408 1.143217 1.733129 19 8 0 1.780153 -1.173928 -0.166519 20 8 0 1.823572 1.122436 -0.118862 21 6 0 2.404789 -0.050370 0.445890 22 1 0 2.231464 -0.065670 1.531138 23 1 0 3.483907 -0.065534 0.239352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.360753 0.000000 3 C 2.997833 2.729240 0.000000 4 C 1.388403 3.047751 2.265136 0.000000 5 H 1.076618 2.554745 3.675092 2.216507 0.000000 6 H 2.208731 3.729922 2.492009 1.077938 2.690631 7 C 2.901956 1.384488 2.400365 3.201127 2.910142 8 H 3.524066 2.148800 3.379539 3.965995 3.197385 9 C 3.199505 2.402355 1.389181 2.855673 3.482024 10 H 3.952673 3.380872 2.155043 3.467641 4.084443 11 H 3.735450 3.813747 1.089329 2.666011 4.449919 12 H 2.766473 1.088889 3.809748 3.791496 2.662729 13 C 3.199123 2.556882 1.515680 2.825789 4.046835 14 H 4.276764 3.261324 2.123034 3.868706 5.073122 15 H 3.328100 3.336281 2.145143 2.784026 4.330942 16 C 2.856168 1.513817 2.559254 3.198646 3.502113 17 H 3.911034 2.126673 3.295433 4.279658 4.452638 18 H 2.773564 2.142674 3.310123 3.306031 3.496557 19 O 2.263937 3.951762 2.976975 1.396543 3.248935 20 O 1.389552 3.063490 3.893965 2.265978 2.082693 21 C 2.263135 3.911040 3.840444 2.267781 3.210512 22 H 2.964913 4.000083 3.949008 2.968741 3.955614 23 H 3.047438 4.922836 4.846799 3.055184 3.832477 6 7 8 9 10 6 H 0.000000 7 C 3.495756 0.000000 8 H 4.105606 1.088467 0.000000 9 C 2.880865 1.408196 2.165437 0.000000 10 H 3.149585 2.166052 2.489761 1.088116 0.000000 11 H 2.587979 3.386244 4.274941 2.141953 2.472064 12 H 4.504572 2.140137 2.466557 3.386919 4.273811 13 C 3.497323 2.915416 4.002674 2.514431 3.488188 14 H 4.426979 3.462834 4.499045 2.970106 3.825399 15 H 3.530961 3.847257 4.929871 3.385126 4.288045 16 C 4.061875 2.519230 3.492360 2.924834 4.012012 17 H 5.097272 3.010099 3.865868 3.510587 4.550966 18 H 4.319115 3.375854 4.279496 3.835187 4.915627 19 O 2.084685 4.374393 5.243603 3.964592 4.630867 20 O 3.238763 4.000943 4.679701 4.365513 5.223399 21 C 3.205221 4.733139 5.576673 4.711296 5.542925 22 H 3.959823 4.960025 5.897755 4.945608 5.875341 23 H 3.822738 5.736125 6.516028 5.711138 6.476124 11 12 13 14 15 11 H 0.000000 12 H 4.889153 0.000000 13 C 2.213272 3.538183 0.000000 14 H 2.571209 4.206386 1.098522 0.000000 15 H 2.483955 4.224600 1.094826 1.749160 0.000000 16 C 3.537714 2.215784 1.557224 2.182835 2.209154 17 H 4.230583 2.577926 2.183008 2.285117 2.894365 18 H 4.197787 2.488643 2.208643 2.921699 2.363664 19 O 3.121960 4.651892 3.052185 4.039201 2.485250 20 O 4.582523 3.230762 3.599743 4.658742 3.410289 21 C 4.250526 4.339314 3.442369 4.444354 2.840209 22 H 4.378416 4.443113 3.142071 3.993870 2.393579 23 H 5.147867 5.247707 4.514803 5.492503 3.826469 16 17 18 19 20 16 C 0.000000 17 H 1.099153 0.000000 18 H 1.095205 1.748512 0.000000 19 O 3.605358 4.652918 3.401812 0.000000 20 O 3.080115 4.067227 2.483256 2.297268 0.000000 21 C 3.459127 4.446882 2.842282 1.423937 1.425563 22 H 3.152307 3.979741 2.398809 2.077006 2.073757 23 H 4.532687 5.495486 3.831235 2.072691 2.072753 21 22 23 21 C 0.000000 22 H 1.099108 0.000000 23 H 1.098810 1.799257 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 0.758566 0.667286 -0.997558 2 6 0 -1.239141 1.364845 0.049215 3 6 0 -1.149935 -1.362271 0.109473 4 6 0 0.750606 -0.719995 -0.942318 5 1 0 0.489356 1.293827 -1.830672 6 1 0 0.511437 -1.395432 -1.747635 7 6 0 -2.131744 0.657516 -0.738029 8 1 0 -2.690522 1.164416 -1.522618 9 6 0 -2.094945 -0.749786 -0.703940 10 1 0 -2.624330 -1.323722 -1.461796 11 1 0 -1.023580 -2.442803 0.053579 12 1 0 -1.153337 2.442853 -0.078123 13 6 0 -0.775091 -0.732458 1.436164 14 1 0 -1.496255 -1.085748 2.185737 15 1 0 0.199625 -1.113090 1.758181 16 6 0 -0.797507 0.823990 1.392375 17 1 0 -1.495772 1.199146 2.153834 18 1 0 0.178381 1.248080 1.651729 19 8 0 1.808872 -1.143528 -0.135457 20 8 0 1.804870 1.152095 -0.222274 21 6 0 2.418875 0.026247 0.400378 22 1 0 2.262080 0.071027 1.487323 23 1 0 3.494880 0.020657 0.177745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9153225 1.0136813 0.9482342 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 650.7590917952 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 0.020210 -0.001700 -0.006132 Ang= 2.43 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) = -500.488578170 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 -0.000686725 0.000321793 0.000098373 2 6 0.001175985 -0.000010852 -0.000119611 3 6 -0.001293982 0.000238210 -0.000218290 4 6 0.000577997 -0.000810708 0.000007316 5 1 -0.000100365 0.000114630 -0.000135565 6 1 0.000585181 0.000179056 -0.000035100 7 6 -0.000362390 -0.000733620 -0.000491835 8 1 0.000037881 -0.000040551 -0.000031187 9 6 0.000221836 0.000073923 0.000598425 10 1 0.000055797 0.000003431 -0.000054186 11 1 0.000028621 0.000075360 -0.000038148 12 1 -0.000247785 0.000093022 0.000204387 13 6 -0.000330903 -0.000223792 0.000114600 14 1 -0.000061463 -0.000028016 0.000067524 15 1 0.000275932 -0.000045555 0.000219211 16 6 -0.000067368 0.000226611 0.000103613 17 1 0.000033037 -0.000005740 -0.000039614 18 1 0.000237380 0.000263266 0.000212348 19 8 -0.000181515 0.000396748 -0.000227823 20 8 0.000317742 0.000188792 0.000276859 21 6 0.000197262 -0.000044694 0.000080220 22 1 -0.000415089 -0.000231402 -0.000551588 23 1 0.000002934 0.000000088 -0.000039928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293982 RMS 0.000344869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000812911 RMS 0.000148051 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 --- -0.03821 0.00040 0.00106 0.00187 0.00359 Eigenvalues --- 0.00479 0.01348 0.01434 0.01538 0.01563 Eigenvalues --- 0.01839 0.01995 0.02080 0.02312 0.02361 Eigenvalues --- 0.02645 0.02840 0.03147 0.03263 0.03712 Eigenvalues --- 0.03962 0.04248 0.04639 0.04686 0.04974 Eigenvalues --- 0.05083 0.05192 0.05735 0.06023 0.06397 Eigenvalues --- 0.06859 0.07450 0.08836 0.09207 0.11294 Eigenvalues --- 0.11804 0.12421 0.12776 0.15760 0.15879 Eigenvalues --- 0.18213 0.18712 0.22955 0.23977 0.26527 Eigenvalues --- 0.27486 0.29518 0.29724 0.30323 0.32351 Eigenvalues --- 0.32499 0.32917 0.34506 0.35167 0.35276 Eigenvalues --- 0.35406 0.35463 0.36525 0.37262 0.37641 Eigenvalues --- 0.37825 0.38993 0.43869 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D21 1 0.58477 0.57605 0.15823 -0.15203 -0.13789 D63 R2 D13 D26 D27 1 0.13338 -0.12709 0.10962 0.10417 0.10411 RFO step: Lambda0=4.926865148D-08 Lambda=-1.70160202D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01541470 RMS(Int)= 0.00021194 Iteration 2 RMS(Cart)= 0.00021494 RMS(Int)= 0.00012691 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.46118 -0.00039 0.00000 -0.07950 -0.07963 4.38155 R2 2.62370 0.00034 0.00000 0.00182 0.00173 2.62543 R3 2.03451 0.00020 0.00000 0.00124 0.00124 2.03576 R4 2.62587 0.00035 0.00000 0.00598 0.00601 2.63188 R5 2.61630 0.00065 0.00000 0.00398 0.00406 2.62037 R6 2.05770 0.00006 0.00000 0.00038 0.00038 2.05808 R7 2.86070 0.00003 0.00000 0.00216 0.00218 2.86288 R8 4.28049 0.00081 0.00000 0.09008 0.09002 4.37050 R9 2.62517 -0.00057 0.00000 -0.00478 -0.00470 2.62047 R10 2.05853 -0.00007 0.00000 -0.00048 -0.00048 2.05806 R11 2.86422 0.00021 0.00000 -0.00056 -0.00072 2.86350 R12 2.03701 -0.00021 0.00000 -0.00113 -0.00113 2.03588 R13 2.63908 -0.00053 0.00000 -0.00664 -0.00660 2.63248 R14 2.05691 -0.00002 0.00000 -0.00030 -0.00030 2.05661 R15 2.66110 -0.00036 0.00000 -0.00122 -0.00105 2.66006 R16 2.05624 0.00001 0.00000 0.00033 0.00033 2.05657 R17 2.07591 0.00010 0.00000 0.00069 0.00069 2.07659 R18 2.06892 0.00024 0.00000 0.00142 0.00134 2.07026 R19 2.94273 0.00017 0.00000 0.00230 0.00195 2.94467 R20 4.52321 0.00000 0.00000 -0.04836 -0.04819 4.47502 R21 2.07710 -0.00005 0.00000 -0.00051 -0.00051 2.07659 R22 2.06964 0.00021 0.00000 0.00088 0.00073 2.07037 R23 4.53309 0.00001 0.00000 -0.06960 -0.06939 4.46370 R24 2.69085 -0.00014 0.00000 0.00064 0.00070 2.69155 R25 2.69392 0.00005 0.00000 -0.00162 -0.00173 2.69219 R26 2.07701 -0.00022 0.00000 -0.00129 -0.00114 2.07587 R27 2.07645 0.00001 0.00000 -0.00114 -0.00114 2.07531 A1 1.84705 0.00017 0.00000 0.01645 0.01636 1.86340 A2 1.53035 -0.00003 0.00000 0.01234 0.01254 1.54289 A3 1.86157 -0.00004 0.00000 0.00260 0.00262 1.86419 A4 2.22791 -0.00003 0.00000 -0.00834 -0.00866 2.21926 A5 1.90788 -0.00008 0.00000 -0.00511 -0.00521 1.90267 A6 2.00093 0.00006 0.00000 -0.00517 -0.00538 1.99554 A7 1.71376 -0.00003 0.00000 0.01274 0.01289 1.72666 A8 1.74568 -0.00001 0.00000 -0.00526 -0.00531 1.74037 A9 1.61179 0.00013 0.00000 0.02102 0.02100 1.63279 A10 2.08300 0.00009 0.00000 -0.00243 -0.00248 2.08052 A11 2.10606 -0.00006 0.00000 -0.00555 -0.00595 2.10011 A12 2.02026 -0.00007 0.00000 -0.00370 -0.00374 2.01652 A13 1.74555 0.00005 0.00000 -0.01733 -0.01716 1.72839 A14 1.73160 -0.00001 0.00000 0.00722 0.00722 1.73882 A15 1.65200 -0.00007 0.00000 -0.01378 -0.01386 1.63814 A16 2.07853 -0.00004 0.00000 0.00215 0.00214 2.08067 A17 2.09157 0.00010 0.00000 0.00650 0.00618 2.09775 A18 2.01352 -0.00006 0.00000 0.00278 0.00275 2.01627 A19 1.88242 -0.00030 0.00000 -0.01733 -0.01733 1.86509 A20 2.21135 -0.00005 0.00000 0.00630 0.00612 2.21748 A21 1.89829 0.00003 0.00000 0.00393 0.00389 1.90218 A22 1.55386 0.00028 0.00000 -0.00760 -0.00758 1.54629 A23 1.85619 0.00017 0.00000 0.00819 0.00822 1.86441 A24 1.99296 -0.00006 0.00000 0.00144 0.00146 1.99443 A25 2.09777 0.00003 0.00000 0.00132 0.00129 2.09906 A26 2.07140 -0.00002 0.00000 -0.00354 -0.00352 2.06789 A27 2.09009 0.00000 0.00000 0.00046 0.00044 2.09053 A28 2.06300 0.00012 0.00000 0.00389 0.00392 2.06692 A29 2.10159 -0.00006 0.00000 -0.00190 -0.00192 2.09967 A30 2.09157 -0.00007 0.00000 -0.00091 -0.00093 2.09064 A31 1.87682 0.00001 0.00000 0.00171 0.00173 1.87856 A32 1.91045 -0.00002 0.00000 0.00115 0.00116 1.91161 A33 1.96834 0.00001 0.00000 -0.00060 -0.00056 1.96778 A34 1.84622 0.00005 0.00000 -0.00184 -0.00175 1.84447 A35 1.90835 0.00000 0.00000 -0.00105 -0.00108 1.90727 A36 1.94827 -0.00004 0.00000 0.00057 0.00046 1.94874 A37 2.16742 -0.00010 0.00000 -0.01146 -0.01154 2.15589 A38 1.96736 -0.00014 0.00000 -0.00028 -0.00023 1.96713 A39 1.88325 0.00012 0.00000 -0.00276 -0.00279 1.88046 A40 1.90892 -0.00004 0.00000 0.00094 0.00116 1.91008 A41 1.90796 -0.00008 0.00000 -0.00050 -0.00049 1.90746 A42 1.94716 0.00015 0.00000 0.00244 0.00214 1.94930 A43 1.84403 -0.00001 0.00000 -0.00001 0.00005 1.84408 A44 2.17459 -0.00022 0.00000 -0.01259 -0.01271 2.16188 A45 1.86805 0.00014 0.00000 -0.00161 -0.00180 1.86625 A46 1.86760 -0.00022 0.00000 -0.00125 -0.00147 1.86614 A47 1.87540 0.00014 0.00000 -0.00039 -0.00059 1.87481 A48 1.92250 -0.00004 0.00000 -0.00516 -0.00489 1.91761 A49 1.91673 -0.00007 0.00000 -0.00037 -0.00042 1.91631 A50 1.91593 -0.00013 0.00000 0.00192 0.00189 1.91782 A51 1.91484 0.00001 0.00000 0.00108 0.00115 1.91599 A52 1.91800 0.00009 0.00000 0.00286 0.00277 1.92078 A53 1.03155 0.00014 0.00000 0.01678 0.01677 1.04832 A54 1.78715 0.00028 0.00000 0.03100 0.03084 1.81800 A55 1.78410 0.00013 0.00000 0.02856 0.02842 1.81252 D1 -0.98002 0.00008 0.00000 -0.00512 -0.00521 -0.98523 D2 -3.10736 0.00000 0.00000 -0.00488 -0.00493 -3.11229 D3 1.13957 0.00005 0.00000 -0.00496 -0.00496 1.13461 D4 1.26457 0.00007 0.00000 -0.00696 -0.00693 1.25764 D5 -0.86277 -0.00001 0.00000 -0.00672 -0.00665 -0.86942 D6 -2.89902 0.00003 0.00000 -0.00681 -0.00668 -2.90570 D7 -3.01051 0.00012 0.00000 -0.00828 -0.00835 -3.01886 D8 1.14534 0.00004 0.00000 -0.00804 -0.00807 1.13727 D9 -0.89091 0.00008 0.00000 -0.00813 -0.00810 -0.89901 D10 -0.00325 0.00011 0.00000 0.00232 0.00237 -0.00088 D11 1.78723 0.00021 0.00000 -0.01924 -0.01928 1.76795 D12 -2.00949 0.00005 0.00000 -0.00023 -0.00015 -2.00965 D13 -1.74045 0.00003 0.00000 -0.02427 -0.02415 -1.76459 D14 0.05004 0.00013 0.00000 -0.04583 -0.04580 0.00424 D15 2.53649 -0.00004 0.00000 -0.02682 -0.02667 2.50982 D16 1.99562 0.00011 0.00000 0.01139 0.01138 2.00700 D17 -2.49708 0.00021 0.00000 -0.01017 -0.01028 -2.50736 D18 -0.01062 0.00005 0.00000 0.00884 0.00885 -0.00177 D19 1.92798 0.00011 0.00000 -0.01012 -0.01028 1.91770 D20 -0.06150 -0.00002 0.00000 -0.02815 -0.02817 -0.08966 D21 -2.69343 0.00008 0.00000 0.00360 0.00359 -2.68984 D22 -1.78367 0.00010 0.00000 0.02162 0.02161 -1.76206 D23 1.12417 0.00013 0.00000 0.01325 0.01325 1.13742 D24 0.07363 0.00010 0.00000 0.02260 0.02260 0.09623 D25 2.98147 0.00013 0.00000 0.01423 0.01424 2.99571 D26 2.79482 -0.00003 0.00000 -0.00989 -0.00982 2.78499 D27 -0.58053 0.00001 0.00000 -0.01827 -0.01819 -0.59871 D28 -1.22673 -0.00014 0.00000 0.00059 0.00055 -1.22618 D29 2.94796 -0.00004 0.00000 0.00327 0.00321 2.95116 D30 0.95011 -0.00007 0.00000 0.00428 0.00405 0.95416 D31 0.53534 -0.00009 0.00000 0.02753 0.02750 0.56284 D32 -1.57316 0.00001 0.00000 0.03021 0.03016 -1.54300 D33 2.71219 -0.00003 0.00000 0.03121 0.03100 2.74318 D34 -3.01231 -0.00018 0.00000 -0.00354 -0.00347 -3.01578 D35 1.16239 -0.00008 0.00000 -0.00086 -0.00082 1.16157 D36 -0.83546 -0.00012 0.00000 0.00014 0.00002 -0.83544 D37 0.99136 0.00000 0.00000 -0.00373 -0.00367 0.98769 D38 -1.25140 0.00002 0.00000 -0.00342 -0.00347 -1.25487 D39 3.02523 -0.00002 0.00000 -0.00350 -0.00355 3.02169 D40 3.11935 -0.00002 0.00000 -0.00444 -0.00437 3.11498 D41 0.87660 -0.00001 0.00000 -0.00412 -0.00418 0.87242 D42 -1.12996 -0.00005 0.00000 -0.00420 -0.00425 -1.13421 D43 -1.12780 -0.00010 0.00000 -0.00340 -0.00344 -1.13124 D44 2.91263 -0.00008 0.00000 -0.00309 -0.00324 2.90939 D45 0.90607 -0.00012 0.00000 -0.00317 -0.00331 0.90276 D46 -1.14958 0.00004 0.00000 0.00942 0.00946 -1.14012 D47 1.74398 0.00000 0.00000 0.01414 0.01422 1.75820 D48 -3.00864 0.00003 0.00000 0.01099 0.01094 -2.99770 D49 -0.11508 -0.00001 0.00000 0.01571 0.01570 -0.09938 D50 0.61873 0.00002 0.00000 -0.01582 -0.01591 0.60281 D51 -2.77090 -0.00002 0.00000 -0.01109 -0.01115 -2.78205 D52 -2.95793 0.00002 0.00000 -0.00194 -0.00192 -2.95985 D53 -0.96014 0.00006 0.00000 -0.00260 -0.00247 -0.96261 D54 1.22002 0.00000 0.00000 -0.00141 -0.00140 1.21862 D55 1.50407 -0.00002 0.00000 0.02539 0.02539 1.52946 D56 -2.78133 0.00002 0.00000 0.02472 0.02485 -2.75648 D57 -0.60117 -0.00004 0.00000 0.02591 0.02592 -0.57525 D58 -1.16905 -0.00004 0.00000 -0.00025 -0.00030 -1.16935 D59 0.82874 0.00001 0.00000 -0.00091 -0.00085 0.82789 D60 3.00890 -0.00005 0.00000 0.00028 0.00022 3.00912 D61 0.07843 -0.00005 0.00000 0.01410 0.01407 0.09249 D62 -1.94479 0.00019 0.00000 0.02809 0.02808 -1.91671 D63 2.65492 -0.00019 0.00000 0.03235 0.03229 2.68721 D64 -0.01323 -0.00001 0.00000 0.01293 0.01297 -0.00026 D65 -2.90826 0.00003 0.00000 0.00839 0.00838 -2.89988 D66 2.89567 0.00002 0.00000 0.00472 0.00477 2.90043 D67 0.00064 0.00006 0.00000 0.00017 0.00018 0.00082 D68 1.74140 -0.00008 0.00000 0.02259 0.02240 1.76380 D69 -2.52439 -0.00005 0.00000 0.02417 0.02405 -2.50034 D70 -0.45034 -0.00004 0.00000 0.02210 0.02193 -0.42841 D71 0.03763 -0.00003 0.00000 -0.02999 -0.02997 0.00766 D72 2.13194 -0.00002 0.00000 -0.03400 -0.03398 2.09797 D73 -2.11815 0.00001 0.00000 -0.03288 -0.03296 -2.15111 D74 -2.04948 -0.00005 0.00000 -0.03104 -0.03106 -2.08053 D75 0.04484 -0.00004 0.00000 -0.03505 -0.03506 0.00977 D76 2.07793 -0.00001 0.00000 -0.03394 -0.03405 2.04388 D77 2.19702 -0.00009 0.00000 -0.02847 -0.02851 2.16852 D78 -1.99185 -0.00007 0.00000 -0.03248 -0.03252 -2.02436 D79 0.04124 -0.00005 0.00000 -0.03137 -0.03150 0.00974 D80 0.46250 0.00009 0.00000 -0.00474 -0.00454 0.45797 D81 -1.22965 0.00008 0.00000 -0.02292 -0.02321 -1.25285 D82 -1.80415 0.00019 0.00000 0.02908 0.02910 -1.77504 D83 0.38441 0.00009 0.00000 0.03115 0.03119 0.41560 D84 2.45605 0.00007 0.00000 0.03185 0.03177 2.48782 D85 -0.43359 -0.00007 0.00000 -0.01886 -0.01892 -0.45251 D86 1.26391 0.00020 0.00000 0.00348 0.00377 1.26769 D87 -0.11515 0.00001 0.00000 -0.03116 -0.03119 -0.14634 D88 1.97135 -0.00008 0.00000 -0.03201 -0.03204 1.93931 D89 -2.19706 -0.00004 0.00000 -0.03202 -0.03200 -2.22906 D90 0.10878 -0.00001 0.00000 0.03644 0.03649 0.14528 D91 -1.98190 0.00003 0.00000 0.04180 0.04166 -1.94024 D92 2.19191 0.00000 0.00000 0.03637 0.03629 2.22820 D93 -0.49486 0.00000 0.00000 0.00567 0.00602 -0.48884 D94 -1.55319 -0.00019 0.00000 -0.01923 -0.01958 -1.57277 D95 1.56684 0.00007 0.00000 0.00324 0.00349 1.57034 D96 0.50851 -0.00012 0.00000 -0.02166 -0.02210 0.48641 D97 -2.60888 0.00006 0.00000 0.00761 0.00790 -2.60098 D98 2.61598 -0.00014 0.00000 -0.01729 -0.01769 2.59828 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.068436 0.001800 NO RMS Displacement 0.015402 0.001200 NO Predicted change in Energy=-9.056704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770019 0.712320 -0.937249 2 6 0 -1.190545 1.372328 0.109913 3 6 0 -1.210678 -1.355531 0.034348 4 6 0 0.756279 -0.676419 -0.975008 5 1 0 0.531820 1.387466 -1.742209 6 1 0 0.508374 -1.300471 -1.817483 7 6 0 -2.102252 0.740905 -0.722470 8 1 0 -2.629896 1.306938 -1.487725 9 6 0 -2.113012 -0.666152 -0.761564 10 1 0 -2.648239 -1.180780 -1.557220 11 1 0 -1.113246 -2.433773 -0.083929 12 1 0 -1.076125 2.453707 0.049536 13 6 0 -0.821525 -0.809963 1.393411 14 1 0 -1.552091 -1.184234 2.123990 15 1 0 0.142746 -1.233197 1.695485 16 6 0 -0.804144 0.747641 1.434902 17 1 0 -1.519294 1.098617 2.191816 18 1 0 0.171990 1.133409 1.749017 19 8 0 1.800322 -1.161501 -0.190623 20 8 0 1.821204 1.133844 -0.126674 21 6 0 2.399035 -0.036207 0.444913 22 1 0 2.195249 -0.064605 1.523975 23 1 0 3.482573 -0.040928 0.266083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.318614 0.000000 3 C 3.023767 2.728979 0.000000 4 C 1.389320 3.027299 2.312772 0.000000 5 H 1.077276 2.529254 3.703577 2.213279 0.000000 6 H 2.212374 3.707429 2.527340 1.077340 2.689093 7 C 2.880432 1.386638 2.400567 3.200591 2.897627 8 H 3.495142 2.151384 3.379293 3.957621 3.172963 9 C 3.200456 2.401212 1.386696 2.877237 3.489147 10 H 3.956348 3.379728 2.151792 3.490573 4.091807 11 H 3.764671 3.811818 1.089077 2.716144 4.478617 12 H 2.722944 1.089091 3.811644 3.768963 2.633004 13 C 3.206608 2.558503 1.515301 2.848984 4.061078 14 H 4.284892 3.274634 2.124267 3.897466 5.089580 15 H 3.333136 3.328733 2.146182 2.796061 4.340161 16 C 2.847163 1.514971 2.559327 3.204768 3.505455 17 H 3.896309 2.125397 3.282187 4.284596 4.446016 18 H 2.784058 2.144819 3.323655 3.322226 3.518904 19 O 2.264990 3.931399 3.025621 1.393051 3.242492 20 O 1.392732 3.030426 3.926222 2.265124 2.082496 21 C 2.263704 3.870566 3.865127 2.263779 3.208869 22 H 2.948307 3.940552 3.935202 2.947858 3.942520 23 H 3.061591 4.884641 4.879394 3.062162 3.844541 6 7 8 9 10 6 H 0.000000 7 C 3.490220 0.000000 8 H 4.093416 1.088309 0.000000 9 C 2.896375 1.407642 2.165078 0.000000 10 H 3.169585 2.165129 2.488756 1.088292 0.000000 11 H 2.630444 3.385919 4.273615 2.140841 2.469166 12 H 4.482215 2.140706 2.468290 3.386228 4.273489 13 C 3.509854 2.919316 4.006547 2.516453 3.490074 14 H 4.449072 3.480111 4.517973 2.984873 3.840946 15 H 3.532584 3.844945 4.926728 3.383352 4.286308 16 C 4.061463 2.517814 3.491122 2.921714 4.009027 17 H 5.093284 2.993470 3.849136 3.491327 4.530501 18 H 4.330918 3.381492 4.284527 3.842223 4.923451 19 O 2.082094 4.374025 5.234739 3.985665 4.653779 20 O 3.241642 3.987841 4.657758 4.372770 5.232577 21 C 3.208021 4.714687 5.552411 4.712853 5.549195 22 H 3.941859 4.915677 5.850939 4.913925 5.847990 23 H 3.843639 5.725275 6.500374 5.723420 6.496966 11 12 13 14 15 11 H 0.000000 12 H 4.889443 0.000000 13 C 2.214587 3.538695 0.000000 14 H 2.574654 4.214797 1.098886 0.000000 15 H 2.487009 4.217589 1.095534 1.748853 0.000000 16 C 3.538897 2.214469 1.558254 2.183210 2.210933 17 H 4.221572 2.573330 2.183348 2.284093 2.906214 18 H 4.211450 2.487813 2.211385 2.912821 2.367392 19 O 3.181028 4.626160 3.083315 4.073896 2.511992 20 O 4.619601 3.188668 3.615669 4.670984 3.426422 21 C 4.285337 4.293336 3.445339 4.443947 2.843863 22 H 4.375438 4.383806 3.110230 3.956785 2.368078 23 H 5.193243 5.201137 4.515258 5.486968 3.823499 16 17 18 19 20 16 C 0.000000 17 H 1.098882 0.000000 18 H 1.095592 1.748635 0.000000 19 O 3.615301 4.669476 3.417643 0.000000 20 O 3.078981 4.066394 2.497624 2.296331 0.000000 21 C 3.443088 4.437657 2.833447 1.424307 1.424647 22 H 3.108703 3.949295 2.362087 2.073402 2.073845 23 H 4.512641 5.479570 3.812889 2.072253 2.072317 21 22 23 21 C 0.000000 22 H 1.098504 0.000000 23 H 1.098207 1.800016 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 0.758589 0.691319 -0.973081 2 6 0 -1.197699 1.364735 0.073540 3 6 0 -1.191528 -1.364221 0.082839 4 6 0 0.758247 -0.697991 -0.967601 5 1 0 0.505544 1.338770 -1.796062 6 1 0 0.508009 -1.350309 -1.787676 7 6 0 -2.111497 0.698990 -0.729281 8 1 0 -2.652471 1.235842 -1.506167 9 6 0 -2.108690 -0.708641 -0.724598 10 1 0 -2.646832 -1.252895 -1.498270 11 1 0 -1.084607 -2.444636 -0.002948 12 1 0 -1.094634 2.444761 -0.021542 13 6 0 -0.794035 -0.772914 1.420184 14 1 0 -1.513398 -1.131266 2.169617 15 1 0 0.177405 -1.177263 1.725144 16 6 0 -0.791691 0.785323 1.413158 17 1 0 -1.502569 1.152799 2.166254 18 1 0 0.183705 1.190035 1.704935 19 8 0 1.814960 -1.148381 -0.179503 20 8 0 1.813711 1.147937 -0.187004 21 6 0 2.408896 0.001843 0.414529 22 1 0 2.216364 0.005083 1.496025 23 1 0 3.490557 0.001965 0.224616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9106935 1.0123465 0.9481174 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 650.4744535895 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 -0.014110 0.001576 0.004577 Ang= -1.71 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) = -500.488666294 A.U. after 11 cycles NFock= 11 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 -0.000009389 -0.000141202 0.000018744 2 6 -0.000068250 -0.000024016 -0.000048922 3 6 -0.000019682 -0.000021577 0.000044827 4 6 0.000023538 0.000175624 0.000005183 5 1 0.000025068 -0.000009644 0.000015023 6 1 -0.000042155 -0.000015789 0.000020977 7 6 0.000033270 0.000100361 0.000073306 8 1 0.000001568 0.000003691 0.000001077 9 6 0.000031591 -0.000031799 -0.000023845 10 1 0.000000142 -0.000002812 0.000002816 11 1 0.000015561 0.000000570 -0.000004962 12 1 0.000020107 -0.000006881 -0.000000017 13 6 0.000013151 0.000030033 -0.000024305 14 1 0.000024364 -0.000000891 0.000013289 15 1 0.000048787 0.000021463 -0.000046661 16 6 0.000024328 -0.000023220 -0.000028747 17 1 -0.000028202 -0.000001479 -0.000023098 18 1 -0.000005481 -0.000051203 0.000033397 19 8 -0.000011905 -0.000017390 -0.000038548 20 8 0.000000294 -0.000022301 -0.000058534 21 6 -0.000037569 -0.000002139 0.000005010 22 1 -0.000044046 0.000045032 0.000046753 23 1 0.000004909 -0.000004432 0.000017239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175624 RMS 0.000040627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118486 RMS 0.000017180 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03825 0.00055 0.00097 0.00187 0.00399 Eigenvalues --- 0.00479 0.01348 0.01435 0.01539 0.01563 Eigenvalues --- 0.01840 0.02004 0.02081 0.02319 0.02366 Eigenvalues --- 0.02653 0.02839 0.03151 0.03265 0.03714 Eigenvalues --- 0.03962 0.04252 0.04644 0.04691 0.04980 Eigenvalues --- 0.05086 0.05194 0.05738 0.06029 0.06400 Eigenvalues --- 0.06869 0.07455 0.08839 0.09214 0.11300 Eigenvalues --- 0.11806 0.12427 0.12786 0.15774 0.15892 Eigenvalues --- 0.18232 0.18729 0.22974 0.23987 0.26543 Eigenvalues --- 0.27496 0.29523 0.29740 0.30355 0.32361 Eigenvalues --- 0.32500 0.32917 0.34518 0.35169 0.35277 Eigenvalues --- 0.35407 0.35463 0.36530 0.37265 0.37642 Eigenvalues --- 0.37837 0.38997 0.43879 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D21 1 0.58550 0.57441 0.15719 -0.15315 -0.13857 D63 R2 D13 D26 D27 1 0.13400 -0.12791 0.10836 0.10384 0.10359 RFO step: Lambda0=1.767129081D-08 Lambda=-9.94897263D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00712025 RMS(Int)= 0.00006451 Iteration 2 RMS(Cart)= 0.00005588 RMS(Int)= 0.00003112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38155 0.00002 0.00000 -0.01021 -0.01021 4.37133 R2 2.62543 -0.00012 0.00000 -0.00033 -0.00034 2.62510 R3 2.03576 -0.00002 0.00000 -0.00004 -0.00004 2.03572 R4 2.63188 -0.00003 0.00000 0.00052 0.00054 2.63242 R5 2.62037 -0.00009 0.00000 -0.00023 -0.00022 2.62015 R6 2.05808 0.00000 0.00000 -0.00009 -0.00009 2.05799 R7 2.86288 -0.00001 0.00000 0.00061 0.00059 2.86347 R8 4.37050 -0.00003 0.00000 0.00772 0.00770 4.37821 R9 2.62047 -0.00001 0.00000 -0.00012 -0.00010 2.62037 R10 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R11 2.86350 -0.00003 0.00000 -0.00066 -0.00066 2.86284 R12 2.03588 0.00000 0.00000 -0.00019 -0.00019 2.03569 R13 2.63248 0.00000 0.00000 -0.00047 -0.00048 2.63200 R14 2.05661 0.00000 0.00000 -0.00003 -0.00003 2.05658 R15 2.66006 0.00004 0.00000 0.00023 0.00025 2.66031 R16 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R17 2.07659 -0.00001 0.00000 -0.00003 -0.00003 2.07657 R18 2.07026 -0.00001 0.00000 0.00009 0.00007 2.07033 R19 2.94467 -0.00003 0.00000 -0.00010 -0.00020 2.94447 R20 4.47502 -0.00005 0.00000 -0.05712 -0.05705 4.41797 R21 2.07659 0.00000 0.00000 0.00004 0.00004 2.07662 R22 2.07037 -0.00002 0.00000 -0.00008 -0.00013 2.07024 R23 4.46370 -0.00004 0.00000 -0.03402 -0.03398 4.42972 R24 2.69155 0.00000 0.00000 0.00052 0.00049 2.69204 R25 2.69219 -0.00003 0.00000 -0.00082 -0.00081 2.69138 R26 2.07587 0.00002 0.00000 0.00048 0.00050 2.07638 R27 2.07531 0.00000 0.00000 -0.00061 -0.00061 2.07470 A1 1.86340 0.00000 0.00000 0.00131 0.00130 1.86470 A2 1.54289 0.00000 0.00000 0.00334 0.00334 1.54624 A3 1.86419 0.00000 0.00000 0.00236 0.00237 1.86657 A4 2.21926 0.00000 0.00000 -0.00163 -0.00163 2.21763 A5 1.90267 0.00001 0.00000 -0.00063 -0.00066 1.90201 A6 1.99554 -0.00001 0.00000 -0.00204 -0.00203 1.99351 A7 1.72666 0.00000 0.00000 0.00115 0.00117 1.72783 A8 1.74037 0.00001 0.00000 -0.00226 -0.00226 1.73811 A9 1.63279 -0.00001 0.00000 0.00573 0.00571 1.63850 A10 2.08052 -0.00001 0.00000 0.00064 0.00065 2.08117 A11 2.10011 0.00000 0.00000 -0.00264 -0.00267 2.09744 A12 2.01652 0.00000 0.00000 -0.00004 -0.00003 2.01649 A13 1.72839 -0.00001 0.00000 -0.00139 -0.00136 1.72703 A14 1.73882 0.00000 0.00000 0.00072 0.00070 1.73952 A15 1.63814 0.00000 0.00000 -0.00500 -0.00501 1.63313 A16 2.08067 0.00000 0.00000 0.00013 0.00013 2.08081 A17 2.09775 0.00000 0.00000 0.00218 0.00214 2.09990 A18 2.01627 0.00000 0.00000 0.00021 0.00022 2.01650 A19 1.86509 0.00002 0.00000 -0.00103 -0.00103 1.86405 A20 2.21748 0.00000 0.00000 0.00187 0.00187 2.21935 A21 1.90218 0.00001 0.00000 0.00018 0.00017 1.90235 A22 1.54629 -0.00002 0.00000 -0.00366 -0.00365 1.54264 A23 1.86441 -0.00002 0.00000 0.00131 0.00131 1.86572 A24 1.99443 -0.00001 0.00000 0.00025 0.00024 1.99467 A25 2.09906 0.00000 0.00000 0.00064 0.00065 2.09971 A26 2.06789 0.00000 0.00000 -0.00093 -0.00094 2.06694 A27 2.09053 0.00000 0.00000 0.00000 0.00000 2.09054 A28 2.06692 -0.00001 0.00000 0.00093 0.00092 2.06784 A29 2.09967 0.00000 0.00000 -0.00061 -0.00061 2.09907 A30 2.09064 0.00001 0.00000 -0.00016 -0.00015 2.09049 A31 1.87856 0.00000 0.00000 0.00213 0.00213 1.88068 A32 1.91161 0.00001 0.00000 -0.00161 -0.00153 1.91008 A33 1.96778 0.00000 0.00000 -0.00070 -0.00072 1.96706 A34 1.84447 -0.00001 0.00000 -0.00035 -0.00033 1.84414 A35 1.90727 0.00000 0.00000 0.00018 0.00019 1.90746 A36 1.94874 0.00000 0.00000 0.00046 0.00038 1.94911 A37 2.15589 0.00001 0.00000 0.00134 0.00125 2.15714 A38 1.96713 0.00001 0.00000 0.00084 0.00083 1.96796 A39 1.88046 -0.00002 0.00000 -0.00199 -0.00199 1.87846 A40 1.91008 0.00001 0.00000 0.00162 0.00167 1.91175 A41 1.90746 0.00001 0.00000 -0.00043 -0.00041 1.90705 A42 1.94930 -0.00001 0.00000 -0.00062 -0.00068 1.94862 A43 1.84408 0.00000 0.00000 0.00048 0.00049 1.84457 A44 2.16188 0.00002 0.00000 -0.01112 -0.01113 2.15075 A45 1.86625 -0.00001 0.00000 -0.00119 -0.00124 1.86501 A46 1.86614 0.00001 0.00000 -0.00099 -0.00109 1.86505 A47 1.87481 -0.00003 0.00000 -0.00075 -0.00081 1.87401 A48 1.91761 0.00002 0.00000 0.00050 0.00052 1.91813 A49 1.91631 0.00001 0.00000 -0.00029 -0.00029 1.91602 A50 1.91782 0.00002 0.00000 -0.00004 0.00001 1.91783 A51 1.91599 0.00000 0.00000 0.00032 0.00033 1.91631 A52 1.92078 -0.00002 0.00000 0.00024 0.00022 1.92100 A53 1.04832 -0.00001 0.00000 0.01165 0.01171 1.06003 A54 1.81800 -0.00002 0.00000 0.00678 0.00665 1.82465 A55 1.81252 -0.00001 0.00000 0.01975 0.01978 1.83230 D1 -0.98523 -0.00001 0.00000 -0.00305 -0.00305 -0.98828 D2 -3.11229 0.00000 0.00000 -0.00341 -0.00342 -3.11571 D3 1.13461 -0.00001 0.00000 -0.00429 -0.00431 1.13031 D4 1.25764 0.00000 0.00000 -0.00330 -0.00329 1.25435 D5 -0.86942 0.00000 0.00000 -0.00366 -0.00367 -0.87309 D6 -2.90570 0.00000 0.00000 -0.00454 -0.00455 -2.91026 D7 -3.01886 -0.00002 0.00000 -0.00411 -0.00408 -3.02294 D8 1.13727 -0.00002 0.00000 -0.00447 -0.00446 1.13281 D9 -0.89901 -0.00002 0.00000 -0.00536 -0.00535 -0.90436 D10 -0.00088 -0.00001 0.00000 0.00238 0.00237 0.00150 D11 1.76795 -0.00002 0.00000 -0.00249 -0.00250 1.76546 D12 -2.00965 0.00000 0.00000 0.00131 0.00131 -2.00834 D13 -1.76459 -0.00001 0.00000 -0.00242 -0.00242 -1.76702 D14 0.00424 -0.00002 0.00000 -0.00730 -0.00729 -0.00306 D15 2.50982 0.00000 0.00000 -0.00349 -0.00349 2.50633 D16 2.00700 -0.00001 0.00000 0.00551 0.00550 2.01250 D17 -2.50736 -0.00001 0.00000 0.00063 0.00063 -2.50673 D18 -0.00177 0.00000 0.00000 0.00443 0.00443 0.00266 D19 1.91770 -0.00001 0.00000 -0.01321 -0.01322 1.90448 D20 -0.08966 -0.00001 0.00000 -0.01565 -0.01565 -0.10532 D21 -2.68984 -0.00001 0.00000 -0.00893 -0.00893 -2.69877 D22 -1.76206 -0.00001 0.00000 0.00385 0.00384 -1.75822 D23 1.13742 -0.00001 0.00000 0.00251 0.00250 1.13992 D24 0.09623 0.00000 0.00000 0.00209 0.00210 0.09833 D25 2.99571 -0.00001 0.00000 0.00075 0.00076 2.99647 D26 2.78499 0.00000 0.00000 -0.00297 -0.00296 2.78203 D27 -0.59871 -0.00001 0.00000 -0.00432 -0.00430 -0.60301 D28 -1.22618 0.00002 0.00000 0.00872 0.00873 -1.21745 D29 2.95116 0.00001 0.00000 0.01008 0.01008 2.96124 D30 0.95416 0.00001 0.00000 0.00974 0.00971 0.96387 D31 0.56284 0.00002 0.00000 0.01306 0.01307 0.57592 D32 -1.54300 0.00001 0.00000 0.01442 0.01442 -1.52858 D33 2.74318 0.00001 0.00000 0.01409 0.01405 2.75724 D34 -3.01578 0.00002 0.00000 0.00837 0.00840 -3.00738 D35 1.16157 0.00001 0.00000 0.00973 0.00974 1.17131 D36 -0.83544 0.00001 0.00000 0.00940 0.00937 -0.82606 D37 0.98769 0.00000 0.00000 -0.00306 -0.00304 0.98465 D38 -1.25487 0.00000 0.00000 -0.00349 -0.00349 -1.25836 D39 3.02169 0.00001 0.00000 -0.00271 -0.00272 3.01897 D40 3.11498 0.00000 0.00000 -0.00312 -0.00310 3.11187 D41 0.87242 0.00000 0.00000 -0.00355 -0.00355 0.86886 D42 -1.13421 0.00001 0.00000 -0.00278 -0.00278 -1.13699 D43 -1.13124 0.00000 0.00000 -0.00391 -0.00388 -1.13512 D44 2.90939 0.00000 0.00000 -0.00434 -0.00433 2.90506 D45 0.90276 0.00002 0.00000 -0.00357 -0.00355 0.89920 D46 -1.14012 0.00000 0.00000 0.00268 0.00269 -1.13743 D47 1.75820 0.00000 0.00000 0.00344 0.00344 1.76164 D48 -2.99770 0.00001 0.00000 0.00266 0.00267 -2.99504 D49 -0.09938 0.00001 0.00000 0.00341 0.00342 -0.09596 D50 0.60281 -0.00001 0.00000 -0.00354 -0.00354 0.59927 D51 -2.78205 -0.00001 0.00000 -0.00278 -0.00279 -2.78484 D52 -2.95985 0.00000 0.00000 0.00931 0.00931 -2.95054 D53 -0.96261 0.00000 0.00000 0.00921 0.00927 -0.95334 D54 1.21862 0.00000 0.00000 0.00808 0.00808 1.22670 D55 1.52946 0.00001 0.00000 0.01356 0.01356 1.54302 D56 -2.75648 0.00001 0.00000 0.01346 0.01352 -2.74296 D57 -0.57525 0.00001 0.00000 0.01233 0.01233 -0.56292 D58 -1.16935 0.00000 0.00000 0.00763 0.00762 -1.16173 D59 0.82789 0.00000 0.00000 0.00753 0.00758 0.83546 D60 3.00912 0.00000 0.00000 0.00640 0.00638 3.01551 D61 0.09249 0.00001 0.00000 0.00858 0.00858 0.10108 D62 -1.91671 -0.00001 0.00000 0.00902 0.00902 -1.90769 D63 2.68721 0.00002 0.00000 0.01251 0.01251 2.69972 D64 -0.00026 0.00001 0.00000 0.00017 0.00016 -0.00010 D65 -2.89988 0.00001 0.00000 -0.00052 -0.00052 -2.90039 D66 2.90043 0.00000 0.00000 -0.00108 -0.00108 2.89936 D67 0.00082 0.00000 0.00000 -0.00176 -0.00176 -0.00094 D68 1.76380 0.00001 0.00000 0.01518 0.01514 1.77894 D69 -2.50034 0.00001 0.00000 0.01670 0.01670 -2.48363 D70 -0.42841 0.00001 0.00000 0.01695 0.01694 -0.41147 D71 0.00766 -0.00001 0.00000 -0.01578 -0.01579 -0.00813 D72 2.09797 -0.00001 0.00000 -0.01804 -0.01805 2.07992 D73 -2.15111 -0.00001 0.00000 -0.01808 -0.01810 -2.16921 D74 -2.08053 -0.00001 0.00000 -0.01813 -0.01813 -2.09867 D75 0.00977 -0.00001 0.00000 -0.02039 -0.02039 -0.01062 D76 2.04388 -0.00001 0.00000 -0.02043 -0.02045 2.02343 D77 2.16852 0.00000 0.00000 -0.01808 -0.01807 2.15045 D78 -2.02436 -0.00001 0.00000 -0.02034 -0.02033 -2.04469 D79 0.00974 -0.00001 0.00000 -0.02038 -0.02038 -0.01064 D80 0.45797 -0.00001 0.00000 -0.00787 -0.00785 0.45012 D81 -1.25285 -0.00001 0.00000 -0.02924 -0.02931 -1.28217 D82 -1.77504 -0.00001 0.00000 0.00811 0.00813 -1.76691 D83 0.41560 0.00000 0.00000 0.00995 0.00995 0.42555 D84 2.48782 0.00001 0.00000 0.00940 0.00939 2.49721 D85 -0.45251 0.00000 0.00000 -0.00355 -0.00360 -0.45611 D86 1.26769 -0.00003 0.00000 -0.00452 -0.00442 1.26327 D87 -0.14634 -0.00001 0.00000 -0.01809 -0.01810 -0.16444 D88 1.93931 0.00000 0.00000 -0.01830 -0.01827 1.92104 D89 -2.22906 0.00000 0.00000 -0.01786 -0.01785 -2.24690 D90 0.14528 0.00002 0.00000 0.02075 0.02075 0.16603 D91 -1.94024 0.00000 0.00000 0.02061 0.02060 -1.91964 D92 2.22820 0.00001 0.00000 0.02013 0.02011 2.24831 D93 -0.48884 0.00002 0.00000 0.01214 0.01220 -0.47664 D94 -1.57277 0.00003 0.00000 -0.00405 -0.00413 -1.57689 D95 1.57034 0.00000 0.00000 0.01150 0.01153 1.58187 D96 0.48641 0.00001 0.00000 -0.00469 -0.00480 0.48161 D97 -2.60098 0.00000 0.00000 0.01202 0.01209 -2.58889 D98 2.59828 0.00001 0.00000 -0.00416 -0.00424 2.59404 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.044454 0.001800 NO RMS Displacement 0.007127 0.001200 NO Predicted change in Energy=-5.054694D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768754 0.711707 -0.941012 2 6 0 -1.184003 1.371859 0.108690 3 6 0 -1.213312 -1.356017 0.035794 4 6 0 0.756385 -0.676899 -0.977554 5 1 0 0.531058 1.384533 -1.748036 6 1 0 0.504920 -1.303511 -1.816938 7 6 0 -2.099581 0.743346 -0.721451 8 1 0 -2.626096 1.310019 -1.486989 9 6 0 -2.114553 -0.663852 -0.758841 10 1 0 -2.653316 -1.177715 -1.552618 11 1 0 -1.118107 -2.434325 -0.083672 12 1 0 -1.065789 2.452791 0.048480 13 6 0 -0.814334 -0.811446 1.392013 14 1 0 -1.534645 -1.190287 2.130355 15 1 0 0.155192 -1.230865 1.682496 16 6 0 -0.803860 0.746063 1.435322 17 1 0 -1.527329 1.092785 2.186296 18 1 0 0.167984 1.134842 1.758658 19 8 0 1.802003 -1.160359 -0.194722 20 8 0 1.824845 1.134313 -0.136912 21 6 0 2.392396 -0.034015 0.447290 22 1 0 2.171725 -0.058682 1.523391 23 1 0 3.478225 -0.040870 0.285192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.313209 0.000000 3 C 3.026255 2.729008 0.000000 4 C 1.389142 3.023647 2.316847 0.000000 5 H 1.077257 2.527652 3.706142 2.212220 0.000000 6 H 2.213133 3.703797 2.527388 1.077238 2.689054 7 C 2.876900 1.386523 2.401295 3.199879 2.895731 8 H 3.490139 2.151662 3.379730 3.955824 3.168803 9 C 3.199814 2.400553 1.386640 2.879286 3.489075 10 H 3.956582 3.379224 2.151384 3.493935 4.091887 11 H 3.767332 3.811611 1.089074 2.720531 4.480349 12 H 2.715883 1.089043 3.811685 3.764044 2.630317 13 C 3.204555 2.559374 1.514950 2.846069 4.061073 14 H 4.284452 3.282479 2.125537 3.895059 5.093009 15 H 3.321572 3.323324 2.144783 2.782836 4.330143 16 C 2.849783 1.515283 2.558334 3.206424 3.510473 17 H 3.898368 2.124194 3.274126 4.284516 4.449836 18 H 2.797890 2.146262 3.328757 3.333989 3.534272 19 O 2.264770 3.926884 3.030436 1.392794 3.241074 20 O 1.393018 3.028186 3.932171 2.264680 2.081398 21 C 2.262675 3.857689 3.862402 2.262744 3.208787 22 H 2.938555 3.912638 3.918481 2.939405 3.934068 23 H 3.067765 4.874764 4.878763 3.067160 3.853775 6 7 8 9 10 6 H 0.000000 7 C 3.489002 0.000000 8 H 4.091780 1.088295 0.000000 9 C 2.896613 1.407774 2.165189 0.000000 10 H 3.171773 2.165165 2.488749 1.088303 0.000000 11 H 2.630051 3.386391 4.273575 2.140871 2.468549 12 H 4.478473 2.140963 2.469443 3.386021 4.273679 13 C 3.504272 2.921638 4.008959 2.517643 3.490968 14 H 4.444521 3.491545 4.530781 2.993472 3.849139 15 H 3.517617 3.841936 4.923139 3.381327 4.284449 16 C 4.060893 2.516062 3.489770 2.918926 4.006145 17 H 5.089023 2.984053 3.840248 3.479143 4.516912 18 H 4.340966 3.383203 4.286233 3.844877 4.926683 19 O 2.081947 4.373087 5.232665 3.988002 4.657688 20 O 3.241554 3.986935 4.654509 4.374819 5.234847 21 C 3.209504 4.706177 5.543746 4.707869 5.546791 22 H 3.935179 4.891483 5.827076 4.893566 5.830530 23 H 3.854057 5.721908 6.498327 5.723397 6.501212 11 12 13 14 15 11 H 0.000000 12 H 4.889182 0.000000 13 C 2.214420 3.538864 0.000000 14 H 2.573529 4.222090 1.098871 0.000000 15 H 2.487761 4.210716 1.095570 1.748649 0.000000 16 C 3.538497 2.214691 1.558147 2.183247 2.211136 17 H 4.214347 2.575440 2.182967 2.283769 2.912738 18 H 4.217483 2.486744 2.210750 2.905741 2.366968 19 O 3.187846 4.619333 3.079722 4.066953 2.498181 20 O 4.625902 3.182534 3.617852 4.672305 3.419364 21 C 4.285678 4.278119 3.432203 4.426209 2.821926 22 H 4.364553 4.354808 3.082282 3.922514 2.337891 23 H 5.195282 5.188684 4.499433 5.463941 3.796195 16 17 18 19 20 16 C 0.000000 17 H 1.098902 0.000000 18 H 1.095526 1.748922 0.000000 19 O 3.616907 4.672297 3.428362 0.000000 20 O 3.087515 4.078736 2.517613 2.295514 0.000000 21 C 3.435227 4.433741 2.834418 1.424568 1.424218 22 H 3.083744 3.930435 2.344105 2.074199 2.073685 23 H 4.503145 5.473110 3.809344 2.072026 2.071930 21 22 23 21 C 0.000000 22 H 1.098771 0.000000 23 H 1.097883 1.800110 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 0.758114 0.698502 -0.968492 2 6 0 -1.190946 1.364266 0.084531 3 6 0 -1.195981 -1.364708 0.072129 4 6 0 0.758106 -0.690628 -0.974263 5 1 0 0.506931 1.351134 -1.787918 6 1 0 0.504739 -1.337903 -1.797235 7 6 0 -2.108269 0.709360 -0.722972 8 1 0 -2.646898 1.254208 -1.495892 9 6 0 -2.110718 -0.698398 -0.729157 10 1 0 -2.651975 -1.234514 -1.506347 11 1 0 -1.092017 -2.444504 -0.024392 12 1 0 -1.083172 2.444613 -0.000617 13 6 0 -0.789652 -0.786684 1.412225 14 1 0 -1.499710 -1.155498 2.165426 15 1 0 0.186275 -1.190884 1.702850 16 6 0 -0.793022 0.771434 1.421052 17 1 0 -1.512754 1.128227 2.170898 18 1 0 0.178135 1.175950 1.726663 19 8 0 1.815193 -1.147264 -0.190727 20 8 0 1.817583 1.148238 -0.183786 21 6 0 2.401092 -0.001743 0.420745 22 1 0 2.190474 -0.004537 1.499137 23 1 0 3.485416 -0.002483 0.248730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9099125 1.0132344 0.9492132 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 650.6115119150 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004352 0.000086 0.000473 Ang= -0.50 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) = -500.488666499 A.U. after 10 cycles NFock= 10 Conv=0.92D-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 -0.000005993 0.000166408 -0.000017016 2 6 0.000185158 0.000023236 0.000048229 3 6 0.000036476 0.000032012 -0.000053999 4 6 -0.000063654 -0.000245533 0.000008955 5 1 -0.000059838 0.000025752 -0.000023427 6 1 0.000042966 0.000025203 -0.000020079 7 6 -0.000069073 -0.000118807 -0.000127651 8 1 -0.000003696 -0.000003369 0.000001518 9 6 -0.000029858 0.000009428 0.000046490 10 1 -0.000003942 0.000002053 0.000000452 11 1 -0.000019545 0.000000555 0.000006726 12 1 -0.000034162 0.000011202 0.000014839 13 6 0.000006222 -0.000004960 0.000011936 14 1 -0.000038631 0.000008203 -0.000021202 15 1 -0.000060844 -0.000009971 0.000061845 16 6 -0.000024150 0.000029324 0.000032701 17 1 0.000038362 0.000008155 0.000024342 18 1 0.000003119 0.000027507 -0.000024995 19 8 0.000045457 0.000017907 -0.000011818 20 8 -0.000005920 0.000031934 0.000081783 21 6 0.000033385 0.000011877 0.000008946 22 1 0.000032540 -0.000057228 -0.000036943 23 1 -0.000004380 0.000009112 -0.000011634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245533 RMS 0.000055984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155902 RMS 0.000023419 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03788 0.00072 0.00106 0.00185 0.00442 Eigenvalues --- 0.00475 0.01349 0.01435 0.01539 0.01565 Eigenvalues --- 0.01834 0.02008 0.02090 0.02330 0.02357 Eigenvalues --- 0.02656 0.02833 0.03151 0.03264 0.03716 Eigenvalues --- 0.03963 0.04256 0.04645 0.04682 0.04985 Eigenvalues --- 0.05087 0.05195 0.05739 0.06032 0.06400 Eigenvalues --- 0.06879 0.07452 0.08840 0.09215 0.11304 Eigenvalues --- 0.11807 0.12429 0.12790 0.15779 0.15895 Eigenvalues --- 0.18221 0.18734 0.22977 0.23991 0.26548 Eigenvalues --- 0.27499 0.29529 0.29734 0.30369 0.32364 Eigenvalues --- 0.32500 0.32918 0.34523 0.35171 0.35278 Eigenvalues --- 0.35408 0.35464 0.36530 0.37270 0.37644 Eigenvalues --- 0.37856 0.38999 0.43887 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D21 1 0.58439 0.57312 -0.15675 0.15520 -0.13785 D63 R2 D13 D11 D26 1 0.13757 -0.12881 0.10778 -0.10642 0.10463 RFO step: Lambda0=1.507119711D-07 Lambda=-5.12889258D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00331612 RMS(Int)= 0.00001330 Iteration 2 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37133 -0.00008 0.00000 0.00461 0.00461 4.37594 R2 2.62510 0.00016 0.00000 0.00021 0.00021 2.62530 R3 2.03572 0.00005 0.00000 0.00003 0.00003 2.03575 R4 2.63242 0.00006 0.00000 -0.00026 -0.00026 2.63217 R5 2.62015 0.00015 0.00000 0.00014 0.00015 2.62029 R6 2.05799 0.00001 0.00000 0.00005 0.00005 2.05804 R7 2.86347 0.00000 0.00000 -0.00030 -0.00030 2.86317 R8 4.37821 0.00003 0.00000 -0.00250 -0.00251 4.37570 R9 2.62037 -0.00001 0.00000 -0.00006 -0.00005 2.62032 R10 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R11 2.86284 0.00004 0.00000 0.00034 0.00035 2.86319 R12 2.03569 -0.00001 0.00000 0.00006 0.00006 2.03575 R13 2.63200 0.00000 0.00000 0.00023 0.00022 2.63222 R14 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R15 2.66031 -0.00004 0.00000 -0.00008 -0.00008 2.66023 R16 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05659 R17 2.07657 0.00001 0.00000 0.00003 0.00003 2.07660 R18 2.07033 0.00000 0.00000 -0.00002 -0.00002 2.07031 R19 2.94447 0.00001 0.00000 0.00014 0.00013 2.94460 R20 4.41797 0.00004 0.00000 0.02339 0.02341 4.44138 R21 2.07662 -0.00001 0.00000 -0.00002 -0.00002 2.07660 R22 2.07024 0.00000 0.00000 0.00008 0.00008 2.07032 R23 4.42972 0.00003 0.00000 0.01123 0.01123 4.44095 R24 2.69204 0.00001 0.00000 -0.00027 -0.00027 2.69177 R25 2.69138 0.00004 0.00000 0.00039 0.00040 2.69178 R26 2.07638 0.00000 0.00000 -0.00023 -0.00023 2.07614 R27 2.07470 0.00000 0.00000 0.00021 0.00021 2.07490 A1 1.86470 0.00001 0.00000 -0.00044 -0.00044 1.86426 A2 1.54624 -0.00002 0.00000 -0.00183 -0.00182 1.54441 A3 1.86657 -0.00001 0.00000 -0.00097 -0.00097 1.86560 A4 2.21763 0.00000 0.00000 0.00080 0.00080 2.21843 A5 1.90201 -0.00001 0.00000 0.00027 0.00026 1.90227 A6 1.99351 0.00002 0.00000 0.00095 0.00095 1.99446 A7 1.72783 -0.00001 0.00000 -0.00055 -0.00055 1.72728 A8 1.73811 0.00000 0.00000 0.00101 0.00101 1.73912 A9 1.63850 0.00002 0.00000 -0.00265 -0.00265 1.63585 A10 2.08117 0.00001 0.00000 -0.00034 -0.00034 2.08083 A11 2.09744 -0.00001 0.00000 0.00136 0.00135 2.09879 A12 2.01649 -0.00001 0.00000 -0.00004 -0.00003 2.01646 A13 1.72703 0.00001 0.00000 0.00030 0.00031 1.72733 A14 1.73952 0.00000 0.00000 -0.00028 -0.00028 1.73924 A15 1.63313 0.00000 0.00000 0.00281 0.00281 1.63594 A16 2.08081 -0.00001 0.00000 -0.00001 -0.00001 2.08080 A17 2.09990 0.00000 0.00000 -0.00116 -0.00117 2.09873 A18 2.01650 0.00000 0.00000 -0.00007 -0.00006 2.01643 A19 1.86405 -0.00004 0.00000 0.00026 0.00026 1.86432 A20 2.21935 0.00000 0.00000 -0.00088 -0.00088 2.21847 A21 1.90235 -0.00002 0.00000 -0.00010 -0.00010 1.90225 A22 1.54264 0.00003 0.00000 0.00159 0.00159 1.54423 A23 1.86572 0.00004 0.00000 -0.00003 -0.00004 1.86568 A24 1.99467 0.00001 0.00000 -0.00019 -0.00020 1.99447 A25 2.09971 0.00001 0.00000 -0.00034 -0.00034 2.09937 A26 2.06694 -0.00001 0.00000 0.00047 0.00047 2.06741 A27 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A28 2.06784 0.00001 0.00000 -0.00043 -0.00044 2.06741 A29 2.09907 0.00000 0.00000 0.00031 0.00031 2.09938 A30 2.09049 -0.00001 0.00000 0.00004 0.00004 2.09052 A31 1.88068 -0.00001 0.00000 -0.00123 -0.00123 1.87945 A32 1.91008 -0.00001 0.00000 0.00090 0.00092 1.91100 A33 1.96706 0.00002 0.00000 0.00045 0.00044 1.96750 A34 1.84414 0.00001 0.00000 0.00013 0.00013 1.84427 A35 1.90746 -0.00001 0.00000 -0.00020 -0.00020 1.90727 A36 1.94911 0.00000 0.00000 -0.00012 -0.00013 1.94898 A37 2.15714 -0.00001 0.00000 -0.00169 -0.00172 2.15542 A38 1.96796 -0.00002 0.00000 -0.00046 -0.00046 1.96749 A39 1.87846 0.00002 0.00000 0.00103 0.00103 1.87950 A40 1.91175 0.00000 0.00000 -0.00078 -0.00077 1.91098 A41 1.90705 -0.00001 0.00000 0.00022 0.00022 1.90728 A42 1.94862 0.00001 0.00000 0.00034 0.00033 1.94895 A43 1.84457 -0.00001 0.00000 -0.00030 -0.00030 1.84426 A44 2.15075 -0.00001 0.00000 0.00490 0.00489 2.15563 A45 1.86501 0.00002 0.00000 0.00043 0.00042 1.86543 A46 1.86505 -0.00001 0.00000 0.00041 0.00040 1.86545 A47 1.87401 0.00003 0.00000 0.00032 0.00032 1.87433 A48 1.91813 -0.00001 0.00000 -0.00028 -0.00029 1.91784 A49 1.91602 -0.00001 0.00000 0.00015 0.00015 1.91617 A50 1.91783 -0.00002 0.00000 -0.00002 -0.00001 1.91782 A51 1.91631 0.00000 0.00000 -0.00016 -0.00016 1.91616 A52 1.92100 0.00001 0.00000 -0.00001 -0.00001 1.92099 A53 1.06003 0.00000 0.00000 -0.00445 -0.00444 1.05559 A54 1.82465 0.00002 0.00000 -0.00034 -0.00036 1.82429 A55 1.83230 0.00000 0.00000 -0.00811 -0.00810 1.82421 D1 -0.98828 0.00001 0.00000 0.00172 0.00172 -0.98655 D2 -3.11571 0.00000 0.00000 0.00196 0.00195 -3.11376 D3 1.13031 0.00000 0.00000 0.00242 0.00242 1.13272 D4 1.25435 0.00000 0.00000 0.00182 0.00182 1.25616 D5 -0.87309 0.00000 0.00000 0.00205 0.00205 -0.87104 D6 -2.91026 0.00000 0.00000 0.00251 0.00251 -2.90774 D7 -3.02294 0.00002 0.00000 0.00211 0.00211 -3.02083 D8 1.13281 0.00002 0.00000 0.00234 0.00234 1.13515 D9 -0.90436 0.00002 0.00000 0.00281 0.00281 -0.90155 D10 0.00150 0.00001 0.00000 -0.00148 -0.00148 0.00002 D11 1.76546 0.00002 0.00000 0.00046 0.00046 1.76592 D12 -2.00834 0.00000 0.00000 -0.00153 -0.00153 -2.00987 D13 -1.76702 0.00002 0.00000 0.00096 0.00096 -1.76606 D14 -0.00306 0.00003 0.00000 0.00290 0.00290 -0.00016 D15 2.50633 0.00001 0.00000 0.00091 0.00091 2.50724 D16 2.01250 0.00000 0.00000 -0.00271 -0.00271 2.00978 D17 -2.50673 0.00001 0.00000 -0.00077 -0.00077 -2.50750 D18 0.00266 -0.00001 0.00000 -0.00276 -0.00276 -0.00010 D19 1.90448 0.00002 0.00000 0.00548 0.00548 1.90996 D20 -0.10532 0.00002 0.00000 0.00637 0.00637 -0.09894 D21 -2.69877 0.00000 0.00000 0.00324 0.00324 -2.69553 D22 -1.75822 0.00001 0.00000 -0.00161 -0.00162 -1.75984 D23 1.13992 0.00002 0.00000 -0.00106 -0.00106 1.13885 D24 0.09833 0.00000 0.00000 -0.00087 -0.00087 0.09746 D25 2.99647 0.00002 0.00000 -0.00032 -0.00031 2.99615 D26 2.78203 -0.00001 0.00000 0.00151 0.00151 2.78354 D27 -0.60301 0.00000 0.00000 0.00206 0.00206 -0.60095 D28 -1.21745 -0.00002 0.00000 -0.00477 -0.00477 -1.22222 D29 2.96124 -0.00001 0.00000 -0.00546 -0.00546 2.95578 D30 0.96387 -0.00001 0.00000 -0.00526 -0.00526 0.95861 D31 0.57592 -0.00002 0.00000 -0.00676 -0.00676 0.56916 D32 -1.52858 -0.00001 0.00000 -0.00745 -0.00745 -1.53603 D33 2.75724 -0.00001 0.00000 -0.00725 -0.00725 2.74998 D34 -3.00738 -0.00002 0.00000 -0.00456 -0.00456 -3.01194 D35 1.17131 -0.00002 0.00000 -0.00525 -0.00525 1.16606 D36 -0.82606 -0.00002 0.00000 -0.00505 -0.00505 -0.83111 D37 0.98465 0.00001 0.00000 0.00187 0.00187 0.98652 D38 -1.25836 0.00001 0.00000 0.00218 0.00218 -1.25618 D39 3.01897 -0.00001 0.00000 0.00187 0.00187 3.02084 D40 3.11187 0.00001 0.00000 0.00187 0.00187 3.11374 D41 0.86886 0.00001 0.00000 0.00217 0.00217 0.87104 D42 -1.13699 -0.00002 0.00000 0.00187 0.00187 -1.13512 D43 -1.13512 0.00001 0.00000 0.00238 0.00239 -1.13273 D44 2.90506 0.00001 0.00000 0.00269 0.00269 2.90775 D45 0.89920 -0.00002 0.00000 0.00238 0.00239 0.90159 D46 -1.13743 0.00000 0.00000 -0.00143 -0.00143 -1.13886 D47 1.76164 0.00000 0.00000 -0.00183 -0.00183 1.75982 D48 -2.99504 -0.00001 0.00000 -0.00129 -0.00129 -2.99633 D49 -0.09596 -0.00001 0.00000 -0.00168 -0.00168 -0.09765 D50 0.59927 0.00001 0.00000 0.00179 0.00179 0.60106 D51 -2.78484 0.00001 0.00000 0.00140 0.00140 -2.78345 D52 -2.95054 -0.00001 0.00000 -0.00543 -0.00543 -2.95596 D53 -0.95334 -0.00001 0.00000 -0.00547 -0.00546 -0.95880 D54 1.22670 0.00000 0.00000 -0.00462 -0.00462 1.22208 D55 1.54302 -0.00002 0.00000 -0.00728 -0.00728 1.53575 D56 -2.74296 -0.00002 0.00000 -0.00733 -0.00732 -2.75028 D57 -0.56292 -0.00002 0.00000 -0.00647 -0.00647 -0.56940 D58 -1.16173 0.00000 0.00000 -0.00433 -0.00433 -1.16607 D59 0.83546 0.00000 0.00000 -0.00438 -0.00437 0.83109 D60 3.01551 0.00000 0.00000 -0.00353 -0.00353 3.01198 D61 0.10108 0.00001 0.00000 -0.00197 -0.00197 0.09910 D62 -1.90769 0.00004 0.00000 -0.00222 -0.00221 -1.90990 D63 2.69972 -0.00001 0.00000 -0.00397 -0.00396 2.69575 D64 -0.00010 -0.00001 0.00000 0.00007 0.00007 -0.00003 D65 -2.90039 -0.00001 0.00000 0.00042 0.00042 -2.89997 D66 2.89936 0.00000 0.00000 0.00057 0.00057 2.89993 D67 -0.00094 0.00000 0.00000 0.00092 0.00092 -0.00002 D68 1.77894 0.00000 0.00000 -0.00798 -0.00799 1.77095 D69 -2.48363 -0.00001 0.00000 -0.00892 -0.00891 -2.49255 D70 -0.41147 -0.00002 0.00000 -0.00915 -0.00914 -0.42062 D71 -0.00813 0.00001 0.00000 0.00827 0.00827 0.00015 D72 2.07992 0.00001 0.00000 0.00943 0.00943 2.08935 D73 -2.16921 0.00001 0.00000 0.00939 0.00939 -2.15982 D74 -2.09867 0.00001 0.00000 0.00968 0.00968 -2.08899 D75 -0.01062 0.00002 0.00000 0.01083 0.01083 0.00021 D76 2.02343 0.00002 0.00000 0.01079 0.01079 2.03422 D77 2.15045 0.00000 0.00000 0.00971 0.00972 2.16017 D78 -2.04469 0.00001 0.00000 0.01087 0.01088 -2.03382 D79 -0.01064 0.00001 0.00000 0.01083 0.01084 0.00020 D80 0.45012 0.00001 0.00000 0.00457 0.00456 0.45468 D81 -1.28217 0.00003 0.00000 0.01456 0.01455 -1.26762 D82 -1.76691 0.00001 0.00000 -0.00421 -0.00421 -1.77112 D83 0.42555 0.00000 0.00000 -0.00514 -0.00514 0.42041 D84 2.49721 0.00000 0.00000 -0.00488 -0.00488 2.49233 D85 -0.45611 0.00000 0.00000 0.00151 0.00150 -0.45461 D86 1.26327 0.00003 0.00000 0.00455 0.00457 1.26784 D87 -0.16444 0.00000 0.00000 0.00586 0.00586 -0.15858 D88 1.92104 -0.00001 0.00000 0.00588 0.00588 1.92692 D89 -2.24690 -0.00001 0.00000 0.00578 0.00578 -2.24112 D90 0.16603 -0.00001 0.00000 -0.00751 -0.00751 0.15852 D91 -1.91964 -0.00001 0.00000 -0.00736 -0.00735 -1.92699 D92 2.24831 -0.00001 0.00000 -0.00723 -0.00723 2.24107 D93 -0.47664 -0.00003 0.00000 -0.00560 -0.00560 -0.48224 D94 -1.57689 -0.00003 0.00000 0.00038 0.00037 -1.57652 D95 1.58187 -0.00001 0.00000 -0.00538 -0.00539 1.57648 D96 0.48161 -0.00002 0.00000 0.00059 0.00058 0.48220 D97 -2.58889 -0.00002 0.00000 -0.00559 -0.00559 -2.59449 D98 2.59404 -0.00002 0.00000 0.00038 0.00037 2.59441 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.017181 0.001800 NO RMS Displacement 0.003315 0.001200 NO Predicted change in Energy=-2.498059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769362 0.712219 -0.939495 2 6 0 -1.186913 1.371962 0.109292 3 6 0 -1.211890 -1.355953 0.035378 4 6 0 0.756584 -0.676465 -0.977065 5 1 0 0.531109 1.386398 -1.745247 6 1 0 0.506254 -1.301628 -1.817909 7 6 0 -2.100729 0.741933 -0.721771 8 1 0 -2.627837 1.308228 -1.487189 9 6 0 -2.113630 -0.665225 -0.759891 10 1 0 -2.650661 -1.179492 -1.554575 11 1 0 -1.115551 -2.434232 -0.083404 12 1 0 -1.070640 2.453120 0.048917 13 6 0 -0.817868 -0.810692 1.392973 14 1 0 -1.543737 -1.186828 2.127267 15 1 0 0.148774 -1.232327 1.689748 16 6 0 -0.803496 0.746888 1.435139 17 1 0 -1.522513 1.096073 2.189221 18 1 0 0.170686 1.133930 1.753623 19 8 0 1.802334 -1.160722 -0.194694 20 8 0 1.823339 1.134175 -0.132522 21 6 0 2.395108 -0.035124 0.446109 22 1 0 2.180317 -0.062325 1.523211 23 1 0 3.480159 -0.040496 0.278114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315648 0.000000 3 C 3.025405 2.729031 0.000000 4 C 1.389251 3.025460 2.315521 0.000000 5 H 1.077273 2.528067 3.705288 2.212769 0.000000 6 H 2.212786 3.705267 2.527775 1.077271 2.689123 7 C 2.878490 1.386600 2.400924 3.200198 2.896447 8 H 3.492299 2.151528 3.379493 3.956455 3.170432 9 C 3.200196 2.400919 1.386612 2.878441 3.489230 10 H 3.956444 3.379486 2.151546 3.492259 4.091919 11 H 3.766423 3.811736 1.089071 2.719056 4.480002 12 H 2.719062 1.089067 3.811715 3.766389 2.631068 13 C 3.206082 2.558907 1.515133 2.848508 4.061448 14 H 4.285072 3.278255 2.124789 3.897285 5.091448 15 H 3.328560 3.326293 2.145608 2.791113 4.336253 16 C 2.848503 1.515123 2.558917 3.206012 3.507848 17 H 3.897294 2.124817 3.278408 4.285038 4.447661 18 H 2.790903 2.145591 3.326169 3.328283 3.526434 19 O 2.264877 3.929694 3.029289 1.392912 3.241612 20 O 1.392882 3.029297 3.929573 2.264870 2.081913 21 C 2.263067 3.863187 3.863124 2.263074 3.208934 22 H 2.942046 3.923593 3.923543 2.942034 3.937195 23 H 3.065547 4.879048 4.879003 3.065582 3.850574 6 7 8 9 10 6 H 0.000000 7 C 3.489130 0.000000 8 H 4.091852 1.088300 0.000000 9 C 2.896240 1.407734 2.165153 0.000000 10 H 3.170233 2.165148 2.488737 1.088299 0.000000 11 H 2.630885 3.386165 4.273596 2.140837 2.468862 12 H 4.479930 2.140841 2.468858 3.386159 4.273584 13 C 3.507718 2.920362 4.007635 2.516939 3.490441 14 H 4.447478 3.485309 4.523812 2.988734 3.844645 15 H 3.526508 3.843617 4.925131 3.382427 4.285471 16 C 4.061304 2.516962 3.490461 2.920388 4.007661 17 H 5.091362 2.988916 3.844833 3.485520 4.524038 18 H 4.335942 3.382390 4.285437 3.843541 4.925047 19 O 2.081947 4.373992 5.233801 3.987448 4.656049 20 O 3.241663 3.987402 4.656005 4.373918 5.233733 21 C 3.208984 4.709598 5.547271 4.709584 5.547260 22 H 3.937187 4.900421 5.836031 4.900410 5.836024 23 H 3.850698 5.723484 6.499459 5.723480 6.499463 11 12 13 14 15 11 H 0.000000 12 H 4.889349 0.000000 13 C 2.214540 3.538763 0.000000 14 H 2.574184 4.218125 1.098887 0.000000 15 H 2.487401 4.214477 1.095559 1.748739 0.000000 16 C 3.538767 2.214544 1.558216 2.183175 2.211094 17 H 4.218233 2.574231 2.183183 2.283840 2.909317 18 H 4.214362 2.487403 2.211076 2.909428 2.367220 19 O 3.185634 4.623113 3.083612 4.072883 2.508089 20 O 4.623096 3.185538 3.617404 4.672355 3.424203 21 C 4.284954 4.284919 3.438208 4.434774 2.833011 22 H 4.366909 4.366889 3.092915 3.936746 2.350277 23 H 5.194345 5.194268 4.506567 5.474758 3.809370 16 17 18 19 20 16 C 0.000000 17 H 1.098889 0.000000 18 H 1.095566 1.748743 0.000000 19 O 3.617414 4.672343 3.423980 0.000000 20 O 3.083475 4.072674 2.507749 2.295835 0.000000 21 C 3.438138 4.434615 2.832726 1.424423 1.424427 22 H 3.092850 3.936548 2.350049 2.073775 2.073764 23 H 4.506482 5.474564 3.809070 2.072089 2.072082 21 22 23 21 C 0.000000 22 H 1.098647 0.000000 23 H 1.097992 1.800093 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 0.758568 0.694584 -0.970957 2 6 0 -1.194057 1.364522 0.078169 3 6 0 -1.193979 -1.364509 0.078219 4 6 0 0.758545 -0.694667 -0.970875 5 1 0 0.506520 1.344461 -1.792328 6 1 0 0.506356 -1.344662 -1.792105 7 6 0 -2.109538 0.703838 -0.726847 8 1 0 -2.649024 1.244316 -1.502240 9 6 0 -2.109515 -0.703896 -0.726814 10 1 0 -2.649000 -1.244421 -1.502174 11 1 0 -1.088575 -2.444680 -0.012299 12 1 0 -1.088552 2.444668 -0.012495 13 6 0 -0.792575 -0.779058 1.416782 14 1 0 -1.508038 -1.141802 2.167836 15 1 0 0.180707 -1.183603 1.715639 16 6 0 -0.792509 0.779158 1.416715 17 1 0 -1.507781 1.142038 2.167888 18 1 0 0.180883 1.183617 1.715353 19 8 0 1.816011 -1.147921 -0.185680 20 8 0 1.815939 1.147914 -0.185732 21 6 0 2.404043 0.000026 0.418816 22 1 0 2.199493 0.000057 1.498253 23 1 0 3.487496 0.000065 0.240723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9099910 1.0127162 0.9486794 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 650.5288086465 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002383 0.000067 -0.000216 Ang= 0.27 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) = -500.488668983 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 -0.000012294 -0.000003905 0.000001048 2 6 0.000026887 0.000003004 -0.000004508 3 6 0.000010279 0.000000275 0.000002228 4 6 -0.000003538 -0.000003005 0.000005304 5 1 -0.000014588 0.000003933 0.000002907 6 1 -0.000001799 -0.000000335 -0.000001636 7 6 -0.000006264 0.000001468 -0.000008294 8 1 -0.000002263 -0.000000100 0.000001921 9 6 -0.000003092 -0.000003843 -0.000005641 10 1 -0.000001920 -0.000000838 0.000001755 11 1 0.000001378 0.000000467 0.000000278 12 1 -0.000004999 0.000001807 0.000003990 13 6 0.000003425 0.000006620 -0.000004456 14 1 0.000000827 0.000000860 0.000000636 15 1 -0.000002199 0.000008815 -0.000002481 16 6 0.000013349 -0.000008650 -0.000000791 17 1 0.000000432 -0.000001035 -0.000001474 18 1 -0.000008370 -0.000006196 -0.000003360 19 8 -0.000006417 -0.000001901 -0.000004797 20 8 0.000009085 0.000005919 -0.000003436 21 6 -0.000006682 -0.000000502 0.000003455 22 1 0.000008946 -0.000001214 0.000015211 23 1 -0.000000185 -0.000001642 0.000002140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026887 RMS 0.000006219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017509 RMS 0.000003101 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 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03797 0.00076 0.00106 0.00185 0.00416 Eigenvalues --- 0.00480 0.01349 0.01435 0.01539 0.01565 Eigenvalues --- 0.01829 0.02006 0.02089 0.02331 0.02354 Eigenvalues --- 0.02659 0.02832 0.03151 0.03263 0.03716 Eigenvalues --- 0.03965 0.04255 0.04644 0.04686 0.04986 Eigenvalues --- 0.05087 0.05197 0.05739 0.06032 0.06401 Eigenvalues --- 0.06877 0.07452 0.08839 0.09213 0.11303 Eigenvalues --- 0.11807 0.12429 0.12789 0.15779 0.15894 Eigenvalues --- 0.18223 0.18732 0.22977 0.23990 0.26548 Eigenvalues --- 0.27498 0.29528 0.29735 0.30364 0.32365 Eigenvalues --- 0.32500 0.32918 0.34522 0.35170 0.35278 Eigenvalues --- 0.35408 0.35464 0.36531 0.37270 0.37644 Eigenvalues --- 0.37856 0.38999 0.43886 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D21 1 0.58746 0.57050 0.15557 -0.15450 -0.13903 D63 R2 D13 D26 D27 1 0.13666 -0.12821 0.10874 0.10563 0.10475 RFO step: Lambda0=6.896551902D-09 Lambda=-3.05671899D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014942 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37594 -0.00002 0.00000 -0.00018 -0.00018 4.37576 R2 2.62530 0.00000 0.00000 -0.00007 -0.00007 2.62523 R3 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R4 2.63217 0.00001 0.00000 0.00005 0.00005 2.63221 R5 2.62029 0.00001 0.00000 0.00001 0.00001 2.62030 R6 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R7 2.86317 0.00000 0.00000 0.00000 0.00000 2.86317 R8 4.37570 -0.00001 0.00000 0.00034 0.00034 4.37604 R9 2.62032 0.00001 0.00000 -0.00003 -0.00003 2.62029 R10 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.86319 0.00000 0.00000 -0.00003 -0.00003 2.86316 R12 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.63222 0.00000 0.00000 -0.00003 -0.00003 2.63219 R14 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R15 2.66023 0.00000 0.00000 0.00005 0.00005 2.66028 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R18 2.07031 -0.00001 0.00000 -0.00003 -0.00003 2.07028 R19 2.94460 -0.00001 0.00000 -0.00008 -0.00008 2.94453 R20 4.44138 -0.00001 0.00000 0.00045 0.00045 4.44183 R21 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R22 2.07032 -0.00001 0.00000 -0.00004 -0.00004 2.07028 R23 4.44095 0.00000 0.00000 0.00080 0.00080 4.44175 R24 2.69177 0.00001 0.00000 0.00004 0.00004 2.69180 R25 2.69178 0.00001 0.00000 0.00002 0.00002 2.69179 R26 2.07614 0.00001 0.00000 0.00004 0.00004 2.07619 R27 2.07490 0.00000 0.00000 0.00002 0.00002 2.07492 A1 1.86426 0.00000 0.00000 0.00006 0.00006 1.86432 A2 1.54441 -0.00001 0.00000 -0.00023 -0.00023 1.54418 A3 1.86560 0.00000 0.00000 -0.00008 -0.00008 1.86551 A4 2.21843 0.00000 0.00000 0.00009 0.00009 2.21852 A5 1.90227 0.00000 0.00000 0.00000 0.00000 1.90228 A6 1.99446 0.00000 0.00000 0.00007 0.00007 1.99452 A7 1.72728 0.00000 0.00000 0.00008 0.00008 1.72736 A8 1.73912 0.00000 0.00000 0.00009 0.00009 1.73922 A9 1.63585 0.00000 0.00000 -0.00005 -0.00005 1.63580 A10 2.08083 0.00000 0.00000 -0.00001 -0.00001 2.08081 A11 2.09879 0.00000 0.00000 -0.00002 -0.00002 2.09877 A12 2.01646 0.00000 0.00000 -0.00002 -0.00002 2.01644 A13 1.72733 0.00000 0.00000 -0.00001 -0.00001 1.72733 A14 1.73924 0.00000 0.00000 0.00001 0.00001 1.73925 A15 1.63594 0.00000 0.00000 -0.00023 -0.00023 1.63571 A16 2.08080 0.00000 0.00000 0.00002 0.00002 2.08082 A17 2.09873 0.00000 0.00000 0.00007 0.00007 2.09880 A18 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A19 1.86432 0.00000 0.00000 -0.00005 -0.00005 1.86427 A20 2.21847 0.00000 0.00000 0.00009 0.00009 2.21856 A21 1.90225 0.00000 0.00000 0.00004 0.00004 1.90229 A22 1.54423 0.00000 0.00000 -0.00013 -0.00013 1.54410 A23 1.86568 0.00000 0.00000 -0.00017 -0.00017 1.86551 A24 1.99447 0.00000 0.00000 0.00007 0.00007 1.99454 A25 2.09937 0.00000 0.00000 0.00002 0.00002 2.09939 A26 2.06741 0.00000 0.00000 -0.00001 -0.00001 2.06740 A27 2.09053 0.00000 0.00000 0.00000 0.00000 2.09054 A28 2.06741 0.00000 0.00000 0.00001 0.00001 2.06742 A29 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A30 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A31 1.87945 0.00000 0.00000 0.00003 0.00003 1.87948 A32 1.91100 0.00000 0.00000 -0.00001 -0.00001 1.91099 A33 1.96750 0.00000 0.00000 0.00002 0.00002 1.96752 A34 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A35 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A36 1.94898 0.00000 0.00000 -0.00007 -0.00007 1.94891 A37 2.15542 0.00001 0.00000 0.00038 0.00038 2.15580 A38 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A39 1.87950 0.00000 0.00000 -0.00003 -0.00003 1.87946 A40 1.91098 0.00000 0.00000 0.00001 0.00001 1.91099 A41 1.90728 0.00000 0.00000 0.00001 0.00001 1.90729 A42 1.94895 0.00000 0.00000 -0.00003 -0.00003 1.94892 A43 1.84426 0.00000 0.00000 0.00002 0.00002 1.84428 A44 2.15563 0.00000 0.00000 0.00017 0.00017 2.15580 A45 1.86543 0.00000 0.00000 0.00003 0.00003 1.86546 A46 1.86545 0.00000 0.00000 0.00002 0.00002 1.86546 A47 1.87433 0.00000 0.00000 0.00000 0.00000 1.87433 A48 1.91784 0.00000 0.00000 0.00005 0.00005 1.91789 A49 1.91617 0.00000 0.00000 -0.00003 -0.00003 1.91615 A50 1.91782 0.00000 0.00000 0.00008 0.00008 1.91790 A51 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A52 1.92099 0.00000 0.00000 -0.00010 -0.00010 1.92090 A53 1.05559 0.00000 0.00000 -0.00024 -0.00024 1.05535 A54 1.82429 -0.00001 0.00000 -0.00062 -0.00062 1.82366 A55 1.82421 -0.00001 0.00000 -0.00047 -0.00047 1.82373 D1 -0.98655 0.00000 0.00000 0.00000 0.00000 -0.98655 D2 -3.11376 0.00000 0.00000 -0.00003 -0.00003 -3.11379 D3 1.13272 0.00000 0.00000 -0.00001 -0.00001 1.13271 D4 1.25616 0.00000 0.00000 0.00003 0.00003 1.25619 D5 -0.87104 0.00000 0.00000 -0.00001 -0.00001 -0.87105 D6 -2.90774 0.00000 0.00000 0.00001 0.00001 -2.90774 D7 -3.02083 0.00000 0.00000 0.00001 0.00001 -3.02082 D8 1.13515 0.00000 0.00000 -0.00003 -0.00003 1.13513 D9 -0.90155 0.00000 0.00000 -0.00001 -0.00001 -0.90156 D10 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D11 1.76592 0.00000 0.00000 -0.00015 -0.00015 1.76577 D12 -2.00987 0.00000 0.00000 0.00022 0.00022 -2.00965 D13 -1.76606 0.00000 0.00000 0.00023 0.00023 -1.76582 D14 -0.00016 0.00000 0.00000 0.00007 0.00007 -0.00009 D15 2.50724 0.00001 0.00000 0.00044 0.00044 2.50768 D16 2.00978 0.00000 0.00000 -0.00005 -0.00005 2.00974 D17 -2.50750 0.00000 0.00000 -0.00022 -0.00022 -2.50772 D18 -0.00010 0.00000 0.00000 0.00015 0.00015 0.00005 D19 1.90996 0.00000 0.00000 0.00023 0.00023 1.91018 D20 -0.09894 0.00000 0.00000 0.00019 0.00019 -0.09875 D21 -2.69553 -0.00001 0.00000 -0.00006 -0.00006 -2.69560 D22 -1.75984 0.00000 0.00000 -0.00006 -0.00006 -1.75990 D23 1.13885 0.00000 0.00000 0.00000 0.00000 1.13885 D24 0.09746 0.00000 0.00000 0.00010 0.00010 0.09756 D25 2.99615 0.00000 0.00000 0.00015 0.00015 2.99631 D26 2.78354 0.00000 0.00000 -0.00004 -0.00004 2.78350 D27 -0.60095 0.00000 0.00000 0.00002 0.00002 -0.60093 D28 -1.22222 0.00000 0.00000 0.00005 0.00005 -1.22217 D29 2.95578 0.00000 0.00000 0.00004 0.00004 2.95582 D30 0.95861 0.00000 0.00000 0.00003 0.00003 0.95864 D31 0.56916 0.00000 0.00000 0.00010 0.00010 0.56926 D32 -1.53603 0.00000 0.00000 0.00010 0.00010 -1.53593 D33 2.74998 0.00000 0.00000 0.00009 0.00009 2.75007 D34 -3.01194 0.00000 0.00000 -0.00003 -0.00003 -3.01197 D35 1.16606 0.00000 0.00000 -0.00004 -0.00004 1.16602 D36 -0.83111 0.00000 0.00000 -0.00004 -0.00004 -0.83116 D37 0.98652 0.00000 0.00000 -0.00004 -0.00004 0.98648 D38 -1.25618 0.00000 0.00000 -0.00008 -0.00008 -1.25627 D39 3.02084 0.00000 0.00000 -0.00010 -0.00010 3.02074 D40 3.11374 0.00000 0.00000 -0.00002 -0.00002 3.11372 D41 0.87104 0.00000 0.00000 -0.00006 -0.00006 0.87098 D42 -1.13512 0.00000 0.00000 -0.00008 -0.00008 -1.13520 D43 -1.13273 0.00000 0.00000 -0.00006 -0.00006 -1.13279 D44 2.90775 0.00000 0.00000 -0.00010 -0.00010 2.90765 D45 0.90159 0.00000 0.00000 -0.00012 -0.00012 0.90148 D46 -1.13886 0.00000 0.00000 0.00007 0.00007 -1.13880 D47 1.75982 0.00000 0.00000 0.00017 0.00017 1.75998 D48 -2.99633 0.00000 0.00000 0.00006 0.00006 -2.99627 D49 -0.09765 0.00000 0.00000 0.00015 0.00015 -0.09749 D50 0.60106 0.00000 0.00000 -0.00019 -0.00019 0.60087 D51 -2.78345 0.00000 0.00000 -0.00009 -0.00009 -2.78354 D52 -2.95596 0.00000 0.00000 0.00020 0.00020 -2.95576 D53 -0.95880 0.00000 0.00000 0.00022 0.00022 -0.95858 D54 1.22208 0.00000 0.00000 0.00015 0.00015 1.22223 D55 1.53575 0.00000 0.00000 0.00034 0.00034 1.53608 D56 -2.75028 0.00000 0.00000 0.00036 0.00036 -2.74992 D57 -0.56940 0.00000 0.00000 0.00028 0.00028 -0.56911 D58 -1.16607 0.00000 0.00000 0.00010 0.00010 -1.16597 D59 0.83109 0.00000 0.00000 0.00012 0.00012 0.83121 D60 3.01198 0.00000 0.00000 0.00004 0.00004 3.01202 D61 0.09910 0.00000 0.00000 -0.00044 -0.00044 0.09866 D62 -1.90990 0.00000 0.00000 -0.00031 -0.00031 -1.91022 D63 2.69575 0.00000 0.00000 -0.00011 -0.00011 2.69564 D64 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00002 D65 -2.89997 0.00000 0.00000 -0.00005 -0.00005 -2.90003 D66 2.89993 0.00000 0.00000 0.00010 0.00010 2.90003 D67 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D68 1.77095 0.00000 0.00000 0.00038 0.00038 1.77134 D69 -2.49255 0.00000 0.00000 0.00042 0.00042 -2.49213 D70 -0.42062 0.00000 0.00000 0.00041 0.00041 -0.42021 D71 0.00015 0.00000 0.00000 -0.00023 -0.00023 -0.00009 D72 2.08935 0.00000 0.00000 -0.00025 -0.00025 2.08910 D73 -2.15982 0.00000 0.00000 -0.00024 -0.00024 -2.16007 D74 -2.08899 0.00000 0.00000 -0.00030 -0.00030 -2.08929 D75 0.00021 0.00000 0.00000 -0.00031 -0.00031 -0.00010 D76 2.03422 0.00000 0.00000 -0.00031 -0.00031 2.03392 D77 2.16017 0.00000 0.00000 -0.00028 -0.00028 2.15989 D78 -2.03382 0.00000 0.00000 -0.00030 -0.00030 -2.03411 D79 0.00020 0.00000 0.00000 -0.00029 -0.00029 -0.00010 D80 0.45468 0.00000 0.00000 -0.00034 -0.00034 0.45434 D81 -1.26762 0.00000 0.00000 -0.00008 -0.00008 -1.26771 D82 -1.77112 0.00000 0.00000 -0.00006 -0.00006 -1.77118 D83 0.42041 0.00000 0.00000 -0.00004 -0.00004 0.42037 D84 2.49233 0.00000 0.00000 -0.00003 -0.00003 2.49230 D85 -0.45461 0.00000 0.00000 0.00019 0.00019 -0.45441 D86 1.26784 0.00000 0.00000 -0.00032 -0.00032 1.26751 D87 -0.15858 0.00000 0.00000 0.00055 0.00055 -0.15802 D88 1.92692 0.00000 0.00000 0.00068 0.00068 1.92759 D89 -2.24112 0.00000 0.00000 0.00057 0.00057 -2.24055 D90 0.15852 0.00000 0.00000 -0.00046 -0.00046 0.15805 D91 -1.92699 0.00000 0.00000 -0.00057 -0.00057 -1.92756 D92 2.24107 0.00000 0.00000 -0.00050 -0.00050 2.24058 D93 -0.48224 0.00000 0.00000 -0.00020 -0.00020 -0.48244 D94 -1.57652 0.00000 0.00000 0.00022 0.00022 -1.57630 D95 1.57648 0.00000 0.00000 -0.00013 -0.00013 1.57636 D96 0.48220 0.00000 0.00000 0.00030 0.00030 0.48250 D97 -2.59449 0.00000 0.00000 -0.00014 -0.00014 -2.59463 D98 2.59441 0.00000 0.00000 0.00028 0.00028 2.59469 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000993 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-1.183567D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3156 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0773 -DE/DX = 0.0 ! ! R4 R(1,20) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3866 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R8 R(3,4) 2.3155 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3866 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0773 -DE/DX = 0.0 ! ! R13 R(4,19) 1.3929 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0883 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4077 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0883 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0989 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0956 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(15,22) 2.3503 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0989 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0956 -DE/DX = 0.0 ! ! R23 R(18,22) 2.35 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0986 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 106.8142 -DE/DX = 0.0 ! ! A2 A(2,1,5) 88.4883 -DE/DX = 0.0 ! ! A3 A(2,1,20) 106.8909 -DE/DX = 0.0 ! ! A4 A(4,1,5) 127.1068 -DE/DX = 0.0 ! ! A5 A(4,1,20) 108.9923 -DE/DX = 0.0 ! ! A6 A(5,1,20) 114.2739 -DE/DX = 0.0 ! ! A7 A(1,2,7) 98.966 -DE/DX = 0.0 ! ! A8 A(1,2,12) 99.6444 -DE/DX = 0.0 ! ! A9 A(1,2,16) 93.7272 -DE/DX = 0.0 ! ! A10 A(7,2,12) 119.2226 -DE/DX = 0.0 ! ! A11 A(7,2,16) 120.2518 -DE/DX = 0.0 ! ! A12 A(12,2,16) 115.5345 -DE/DX = 0.0 ! ! A13 A(4,3,9) 98.9689 -DE/DX = 0.0 ! ! A14 A(4,3,11) 99.6513 -DE/DX = 0.0 ! ! A15 A(4,3,13) 93.7322 -DE/DX = 0.0 ! ! A16 A(9,3,11) 119.2209 -DE/DX = 0.0 ! ! A17 A(9,3,13) 120.2484 -DE/DX = 0.0 ! ! A18 A(11,3,13) 115.5331 -DE/DX = 0.0 ! ! A19 A(1,4,3) 106.8175 -DE/DX = 0.0 ! ! A20 A(1,4,6) 127.1088 -DE/DX = 0.0 ! ! A21 A(1,4,19) 108.9911 -DE/DX = 0.0 ! ! A22 A(3,4,6) 88.478 -DE/DX = 0.0 ! ! A23 A(3,4,19) 106.8957 -DE/DX = 0.0 ! ! A24 A(6,4,19) 114.2748 -DE/DX = 0.0 ! ! A25 A(2,7,8) 120.2849 -DE/DX = 0.0 ! ! A26 A(2,7,9) 118.454 -DE/DX = 0.0 ! ! A27 A(8,7,9) 119.7787 -DE/DX = 0.0 ! ! A28 A(3,9,7) 118.4536 -DE/DX = 0.0 ! ! A29 A(3,9,10) 120.2856 -DE/DX = 0.0 ! ! A30 A(7,9,10) 119.7783 -DE/DX = 0.0 ! ! A31 A(3,13,14) 107.6845 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.4922 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7292 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6687 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.2784 -DE/DX = 0.0 ! ! A36 A(15,13,16) 111.6683 -DE/DX = 0.0 ! ! A37 A(13,15,22) 123.4966 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7291 -DE/DX = 0.0 ! ! A39 A(2,16,17) 107.6873 -DE/DX = 0.0 ! ! A40 A(2,16,18) 109.4911 -DE/DX = 0.0 ! ! A41 A(13,16,17) 109.2789 -DE/DX = 0.0 ! ! A42 A(13,16,18) 111.6665 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6686 -DE/DX = 0.0 ! ! A44 A(16,18,22) 123.5087 -DE/DX = 0.0 ! ! A45 A(4,19,21) 106.8813 -DE/DX = 0.0 ! ! A46 A(1,20,21) 106.8822 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3909 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8843 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7885 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.883 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7877 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0647 -DE/DX = 0.0 ! ! A53 A(15,22,18) 60.4808 -DE/DX = 0.0 ! ! A54 A(15,22,21) 104.524 -DE/DX = 0.0 ! ! A55 A(18,22,21) 104.5193 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -56.5253 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -178.4053 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 64.9003 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 71.9729 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -49.907 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -166.6014 -DE/DX = 0.0 ! ! D7 D(20,1,2,7) -173.0807 -DE/DX = 0.0 ! ! D8 D(20,1,2,12) 65.0394 -DE/DX = 0.0 ! ! D9 D(20,1,2,16) -51.655 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0011 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 101.1798 -DE/DX = 0.0 ! ! D12 D(2,1,4,19) -115.1569 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -101.1877 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) -0.0089 -DE/DX = 0.0 ! ! D15 D(5,1,4,19) 143.6544 -DE/DX = 0.0 ! ! D16 D(20,1,4,3) 115.1521 -DE/DX = 0.0 ! ! D17 D(20,1,4,6) -143.6691 -DE/DX = 0.0 ! ! D18 D(20,1,4,19) -0.0058 -DE/DX = 0.0 ! ! D19 D(2,1,20,21) 109.4326 -DE/DX = 0.0 ! ! D20 D(4,1,20,21) -5.6689 -DE/DX = 0.0 ! ! D21 D(5,1,20,21) -154.4428 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -100.8313 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) 65.2516 -DE/DX = 0.0 ! ! D24 D(12,2,7,8) 5.5841 -DE/DX = 0.0 ! ! D25 D(12,2,7,9) 171.667 -DE/DX = 0.0 ! ! D26 D(16,2,7,8) 159.4853 -DE/DX = 0.0 ! ! D27 D(16,2,7,9) -34.4318 -DE/DX = 0.0 ! ! D28 D(1,2,16,13) -70.0279 -DE/DX = 0.0 ! ! D29 D(1,2,16,17) 169.3539 -DE/DX = 0.0 ! ! D30 D(1,2,16,18) 54.9243 -DE/DX = 0.0 ! ! D31 D(7,2,16,13) 32.6103 -DE/DX = 0.0 ! ! D32 D(7,2,16,17) -88.0079 -DE/DX = 0.0 ! ! D33 D(7,2,16,18) 157.5624 -DE/DX = 0.0 ! ! D34 D(12,2,16,13) -172.5715 -DE/DX = 0.0 ! ! D35 D(12,2,16,17) 66.8103 -DE/DX = 0.0 ! ! D36 D(12,2,16,18) -47.6193 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) 56.5233 -DE/DX = 0.0 ! ! D38 D(9,3,4,6) -71.9741 -DE/DX = 0.0 ! ! D39 D(9,3,4,19) 173.0813 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) 178.4043 -DE/DX = 0.0 ! ! D41 D(11,3,4,6) 49.9069 -DE/DX = 0.0 ! ! D42 D(11,3,4,19) -65.0377 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -64.9006 -DE/DX = 0.0 ! ! D44 D(13,3,4,6) 166.602 -DE/DX = 0.0 ! ! D45 D(13,3,4,19) 51.6574 -DE/DX = 0.0 ! ! D46 D(4,3,9,7) -65.2521 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) 100.83 -DE/DX = 0.0 ! ! D48 D(11,3,9,7) -171.6769 -DE/DX = 0.0 ! ! D49 D(11,3,9,10) -5.5948 -DE/DX = 0.0 ! ! D50 D(13,3,9,7) 34.4381 -DE/DX = 0.0 ! ! D51 D(13,3,9,10) -159.4797 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -169.3643 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) -54.9354 -DE/DX = 0.0 ! ! D54 D(4,3,13,16) 70.02 -DE/DX = 0.0 ! ! D55 D(9,3,13,14) 87.9917 -DE/DX = 0.0 ! ! D56 D(9,3,13,15) -157.5793 -DE/DX = 0.0 ! ! D57 D(9,3,13,16) -32.6239 -DE/DX = 0.0 ! ! D58 D(11,3,13,14) -66.8108 -DE/DX = 0.0 ! ! D59 D(11,3,13,15) 47.6182 -DE/DX = 0.0 ! ! D60 D(11,3,13,16) 172.5735 -DE/DX = 0.0 ! ! D61 D(1,4,19,21) 5.6781 -DE/DX = 0.0 ! ! D62 D(3,4,19,21) -109.4292 -DE/DX = 0.0 ! ! D63 D(6,4,19,21) 154.4552 -DE/DX = 0.0 ! ! D64 D(2,7,9,3) -0.0016 -DE/DX = 0.0 ! ! D65 D(2,7,9,10) -166.1562 -DE/DX = 0.0 ! ! D66 D(8,7,9,3) 166.1536 -DE/DX = 0.0 ! ! D67 D(8,7,9,10) -0.001 -DE/DX = 0.0 ! ! D68 D(3,13,15,22) 101.468 -DE/DX = 0.0 ! ! D69 D(14,13,15,22) -142.8123 -DE/DX = 0.0 ! ! D70 D(16,13,15,22) -24.0996 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0084 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 119.7109 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -123.7488 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -119.6904 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0122 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5524 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 123.7684 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5291 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0112 -DE/DX = 0.0 ! ! D80 D(13,15,22,18) 26.0514 -DE/DX = 0.0 ! ! D81 D(13,15,22,21) -72.6294 -DE/DX = 0.0 ! ! D82 D(2,16,18,22) -101.4778 -DE/DX = 0.0 ! ! D83 D(13,16,18,22) 24.0877 -DE/DX = 0.0 ! ! D84 D(17,16,18,22) 142.7999 -DE/DX = 0.0 ! ! D85 D(16,18,22,15) -26.0471 -DE/DX = 0.0 ! ! D86 D(16,18,22,21) 72.6417 -DE/DX = 0.0 ! ! D87 D(4,19,21,20) -9.0857 -DE/DX = 0.0 ! ! D88 D(4,19,21,22) 110.4042 -DE/DX = 0.0 ! ! D89 D(4,19,21,23) -128.407 -DE/DX = 0.0 ! ! D90 D(1,20,21,19) 9.0823 -DE/DX = 0.0 ! ! D91 D(1,20,21,22) -110.4084 -DE/DX = 0.0 ! ! D92 D(1,20,21,23) 128.4041 -DE/DX = 0.0 ! ! D93 D(19,21,22,15) -27.6302 -DE/DX = 0.0 ! ! D94 D(19,21,22,18) -90.3282 -DE/DX = 0.0 ! ! D95 D(20,21,22,15) 90.3258 -DE/DX = 0.0 ! ! D96 D(20,21,22,18) 27.6279 -DE/DX = 0.0 ! ! D97 D(23,21,22,15) -148.6531 -DE/DX = 0.0 ! ! D98 D(23,21,22,18) 148.6489 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769362 0.712219 -0.939495 2 6 0 -1.186913 1.371962 0.109292 3 6 0 -1.211890 -1.355953 0.035378 4 6 0 0.756584 -0.676465 -0.977065 5 1 0 0.531109 1.386398 -1.745247 6 1 0 0.506254 -1.301628 -1.817909 7 6 0 -2.100729 0.741933 -0.721771 8 1 0 -2.627837 1.308228 -1.487189 9 6 0 -2.113630 -0.665225 -0.759891 10 1 0 -2.650661 -1.179492 -1.554575 11 1 0 -1.115551 -2.434232 -0.083404 12 1 0 -1.070640 2.453120 0.048917 13 6 0 -0.817868 -0.810692 1.392973 14 1 0 -1.543737 -1.186828 2.127267 15 1 0 0.148774 -1.232327 1.689748 16 6 0 -0.803496 0.746888 1.435139 17 1 0 -1.522513 1.096073 2.189221 18 1 0 0.170686 1.133930 1.753623 19 8 0 1.802334 -1.160722 -0.194694 20 8 0 1.823339 1.134175 -0.132522 21 6 0 2.395108 -0.035124 0.446109 22 1 0 2.180317 -0.062325 1.523211 23 1 0 3.480159 -0.040496 0.278114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315648 0.000000 3 C 3.025405 2.729031 0.000000 4 C 1.389251 3.025460 2.315521 0.000000 5 H 1.077273 2.528067 3.705288 2.212769 0.000000 6 H 2.212786 3.705267 2.527775 1.077271 2.689123 7 C 2.878490 1.386600 2.400924 3.200198 2.896447 8 H 3.492299 2.151528 3.379493 3.956455 3.170432 9 C 3.200196 2.400919 1.386612 2.878441 3.489230 10 H 3.956444 3.379486 2.151546 3.492259 4.091919 11 H 3.766423 3.811736 1.089071 2.719056 4.480002 12 H 2.719062 1.089067 3.811715 3.766389 2.631068 13 C 3.206082 2.558907 1.515133 2.848508 4.061448 14 H 4.285072 3.278255 2.124789 3.897285 5.091448 15 H 3.328560 3.326293 2.145608 2.791113 4.336253 16 C 2.848503 1.515123 2.558917 3.206012 3.507848 17 H 3.897294 2.124817 3.278408 4.285038 4.447661 18 H 2.790903 2.145591 3.326169 3.328283 3.526434 19 O 2.264877 3.929694 3.029289 1.392912 3.241612 20 O 1.392882 3.029297 3.929573 2.264870 2.081913 21 C 2.263067 3.863187 3.863124 2.263074 3.208934 22 H 2.942046 3.923593 3.923543 2.942034 3.937195 23 H 3.065547 4.879048 4.879003 3.065582 3.850574 6 7 8 9 10 6 H 0.000000 7 C 3.489130 0.000000 8 H 4.091852 1.088300 0.000000 9 C 2.896240 1.407734 2.165153 0.000000 10 H 3.170233 2.165148 2.488737 1.088299 0.000000 11 H 2.630885 3.386165 4.273596 2.140837 2.468862 12 H 4.479930 2.140841 2.468858 3.386159 4.273584 13 C 3.507718 2.920362 4.007635 2.516939 3.490441 14 H 4.447478 3.485309 4.523812 2.988734 3.844645 15 H 3.526508 3.843617 4.925131 3.382427 4.285471 16 C 4.061304 2.516962 3.490461 2.920388 4.007661 17 H 5.091362 2.988916 3.844833 3.485520 4.524038 18 H 4.335942 3.382390 4.285437 3.843541 4.925047 19 O 2.081947 4.373992 5.233801 3.987448 4.656049 20 O 3.241663 3.987402 4.656005 4.373918 5.233733 21 C 3.208984 4.709598 5.547271 4.709584 5.547260 22 H 3.937187 4.900421 5.836031 4.900410 5.836024 23 H 3.850698 5.723484 6.499459 5.723480 6.499463 11 12 13 14 15 11 H 0.000000 12 H 4.889349 0.000000 13 C 2.214540 3.538763 0.000000 14 H 2.574184 4.218125 1.098887 0.000000 15 H 2.487401 4.214477 1.095559 1.748739 0.000000 16 C 3.538767 2.214544 1.558216 2.183175 2.211094 17 H 4.218233 2.574231 2.183183 2.283840 2.909317 18 H 4.214362 2.487403 2.211076 2.909428 2.367220 19 O 3.185634 4.623113 3.083612 4.072883 2.508089 20 O 4.623096 3.185538 3.617404 4.672355 3.424203 21 C 4.284954 4.284919 3.438208 4.434774 2.833011 22 H 4.366909 4.366889 3.092915 3.936746 2.350277 23 H 5.194345 5.194268 4.506567 5.474758 3.809370 16 17 18 19 20 16 C 0.000000 17 H 1.098889 0.000000 18 H 1.095566 1.748743 0.000000 19 O 3.617414 4.672343 3.423980 0.000000 20 O 3.083475 4.072674 2.507749 2.295835 0.000000 21 C 3.438138 4.434615 2.832726 1.424423 1.424427 22 H 3.092850 3.936548 2.350049 2.073775 2.073764 23 H 4.506482 5.474564 3.809070 2.072089 2.072082 21 22 23 21 C 0.000000 22 H 1.098647 0.000000 23 H 1.097992 1.800093 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 0.758568 0.694584 -0.970957 2 6 0 -1.194057 1.364522 0.078169 3 6 0 -1.193979 -1.364509 0.078219 4 6 0 0.758545 -0.694667 -0.970875 5 1 0 0.506520 1.344461 -1.792328 6 1 0 0.506356 -1.344662 -1.792105 7 6 0 -2.109538 0.703838 -0.726847 8 1 0 -2.649024 1.244316 -1.502240 9 6 0 -2.109515 -0.703896 -0.726814 10 1 0 -2.649000 -1.244421 -1.502174 11 1 0 -1.088575 -2.444680 -0.012299 12 1 0 -1.088552 2.444668 -0.012495 13 6 0 -0.792575 -0.779058 1.416782 14 1 0 -1.508038 -1.141802 2.167836 15 1 0 0.180707 -1.183603 1.715639 16 6 0 -0.792509 0.779158 1.416715 17 1 0 -1.507781 1.142038 2.167888 18 1 0 0.180883 1.183617 1.715353 19 8 0 1.816011 -1.147921 -0.185680 20 8 0 1.815939 1.147914 -0.185732 21 6 0 2.404043 0.000026 0.418816 22 1 0 2.199493 0.000057 1.498253 23 1 0 3.487496 0.000065 0.240723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9099910 1.0127162 0.9486794 ********************************************************************** 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 -- -19.17683 -19.17683 -10.29229 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18642 -10.18038 -10.18021 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82909 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64375 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44103 -0.40558 -0.39791 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35525 -0.34882 Alpha occ. eigenvalues -- -0.32859 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12315 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16395 0.17144 0.17764 0.19271 0.19778 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23611 0.24271 0.24910 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37012 0.43215 Alpha virt. eigenvalues -- 0.47399 0.47795 0.49141 0.50830 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54786 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61334 0.61822 0.63629 0.66309 Alpha virt. eigenvalues -- 0.67862 0.71284 0.72293 0.74094 0.75191 Alpha virt. eigenvalues -- 0.77537 0.79574 0.79876 0.81072 0.82846 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88059 0.88444 Alpha virt. eigenvalues -- 0.88519 0.88708 0.89806 0.91386 0.93716 Alpha virt. eigenvalues -- 0.94031 0.95123 1.00795 1.01438 1.02295 Alpha virt. eigenvalues -- 1.02723 1.09208 1.09919 1.11414 1.14915 Alpha virt. eigenvalues -- 1.15189 1.18943 1.20407 1.25130 1.26439 Alpha virt. eigenvalues -- 1.36721 1.37046 1.39831 1.42703 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47572 1.49201 1.52644 1.58532 Alpha virt. eigenvalues -- 1.64000 1.66113 1.72045 1.72345 1.75837 Alpha virt. eigenvalues -- 1.77087 1.79420 1.85996 1.87776 1.88531 Alpha virt. eigenvalues -- 1.90844 1.93560 1.95824 1.97653 1.97838 Alpha virt. eigenvalues -- 1.98100 2.00054 2.01935 2.04168 2.08888 Alpha virt. eigenvalues -- 2.12023 2.14083 2.16016 2.23014 2.25487 Alpha virt. eigenvalues -- 2.26201 2.27993 2.29193 2.30959 2.31855 Alpha virt. eigenvalues -- 2.37113 2.40149 2.43433 2.44808 2.45144 Alpha virt. eigenvalues -- 2.48409 2.52222 2.54536 2.59887 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67567 2.69294 2.69441 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80383 2.86683 2.87997 2.94456 Alpha virt. eigenvalues -- 3.10573 3.13116 4.00620 4.10572 4.12766 Alpha virt. eigenvalues -- 4.25204 4.26810 4.36205 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48936 4.64961 4.87448 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17683 -19.17683 -10.29229 -10.23860 -10.23802 1 1 C 1S 0.00001 0.00000 -0.00012 0.70106 0.70334 2 2S 0.00021 0.00023 -0.00038 0.03455 0.03565 3 2PX 0.00024 0.00012 0.00006 0.00041 0.00036 4 2PY 0.00011 0.00011 0.00014 0.00024 -0.00010 5 2PZ 0.00018 0.00010 0.00002 0.00060 0.00067 6 3S -0.00197 -0.00110 0.00089 -0.00713 -0.01900 7 3PX -0.00107 -0.00029 0.00066 0.00005 -0.00024 8 3PY -0.00049 -0.00042 -0.00057 -0.00048 0.00480 9 3PZ -0.00095 -0.00017 0.00080 -0.00080 -0.00264 10 4XX 0.00012 0.00004 0.00007 -0.00638 -0.00612 11 4YY 0.00015 -0.00003 -0.00003 -0.00644 -0.00590 12 4ZZ 0.00007 0.00000 -0.00003 -0.00634 -0.00605 13 4XY 0.00005 0.00006 -0.00004 0.00009 -0.00002 14 4XZ 0.00007 0.00003 0.00018 0.00019 0.00019 15 4YZ 0.00004 0.00006 0.00000 -0.00007 -0.00001 16 2 C 1S -0.00002 -0.00001 0.00004 -0.00011 -0.00022 17 2S -0.00014 -0.00006 0.00012 -0.00041 -0.00085 18 2PX 0.00000 0.00002 0.00003 -0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 21 3S 0.00111 0.00030 -0.00079 0.00148 0.00369 22 3PX -0.00001 -0.00013 -0.00019 0.00090 0.00076 23 3PY -0.00048 -0.00007 0.00067 -0.00036 -0.00137 24 3PZ -0.00002 -0.00023 -0.00037 0.00000 -0.00002 25 4XX 0.00002 0.00002 0.00004 -0.00005 -0.00013 26 4YY -0.00001 -0.00001 0.00004 -0.00020 -0.00028 27 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 28 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 29 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 30 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 31 3 C 1S 0.00002 -0.00001 0.00004 -0.00011 0.00022 32 2S 0.00011 -0.00010 0.00012 -0.00041 0.00085 33 2PX 0.00000 0.00002 0.00003 -0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00096 0.00063 -0.00079 0.00149 -0.00368 37 3PX -0.00003 -0.00012 -0.00019 0.00090 -0.00076 38 3PY -0.00044 0.00022 -0.00067 0.00037 -0.00137 39 3PZ -0.00005 -0.00023 -0.00037 0.00000 0.00002 40 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 44 4XZ -0.00002 0.00000 -0.00003 -0.00009 0.00012 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 46 4 C 1S -0.00001 0.00001 -0.00012 0.70300 -0.70140 47 2S -0.00013 0.00028 -0.00038 0.03465 -0.03556 48 2PX -0.00019 0.00019 0.00006 0.00041 -0.00036 49 2PY 0.00007 -0.00013 -0.00014 -0.00024 -0.00010 50 2PZ -0.00015 0.00015 0.00002 0.00060 -0.00067 51 3S 0.00154 -0.00165 0.00089 -0.00719 0.01898 52 3PX 0.00093 -0.00061 0.00066 0.00005 0.00024 53 3PY -0.00033 0.00055 0.00057 0.00047 0.00480 54 3PZ 0.00086 -0.00045 0.00080 -0.00081 0.00264 55 4XX -0.00010 0.00007 0.00007 -0.00640 0.00610 56 4YY -0.00015 0.00002 -0.00003 -0.00646 0.00589 57 4ZZ -0.00006 0.00002 -0.00003 -0.00635 0.00604 58 4XY 0.00003 -0.00008 0.00004 -0.00009 -0.00002 59 4XZ -0.00005 0.00005 0.00018 0.00019 -0.00019 60 4YZ 0.00002 -0.00007 0.00000 0.00007 -0.00001 61 5 H 1S 0.00006 0.00010 0.00006 -0.00026 -0.00012 62 2S -0.00004 0.00011 0.00039 0.00139 0.00070 63 6 H 1S -0.00002 0.00012 0.00006 -0.00026 0.00012 64 2S 0.00007 0.00010 0.00039 0.00140 -0.00070 65 7 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 66 2S 0.00010 0.00004 -0.00007 -0.00010 -0.00006 67 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 68 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 69 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 70 3S -0.00112 -0.00033 0.00019 0.00041 -0.00110 71 3PX -0.00045 -0.00011 0.00024 -0.00002 -0.00054 72 3PY 0.00022 -0.00015 -0.00025 0.00017 0.00035 73 3PZ -0.00028 -0.00002 0.00019 -0.00007 -0.00056 74 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 75 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 76 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 77 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 78 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 79 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 80 8 H 1S 0.00000 0.00002 0.00003 0.00001 -0.00001 81 2S -0.00010 0.00003 0.00012 -0.00020 -0.00028 82 9 C 1S -0.00002 0.00002 -0.00002 -0.00009 0.00004 83 2S -0.00008 0.00007 -0.00007 -0.00010 0.00006 84 2PX -0.00001 0.00000 -0.00002 -0.00007 0.00005 85 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 86 2PZ 0.00001 -0.00002 0.00001 0.00003 0.00001 87 3S 0.00097 -0.00066 0.00019 0.00040 0.00110 88 3PX 0.00039 -0.00025 0.00024 -0.00002 0.00054 89 3PY 0.00026 0.00007 0.00025 -0.00017 0.00035 90 3PZ 0.00026 -0.00010 0.00019 -0.00007 0.00056 91 4XX -0.00001 0.00000 -0.00001 -0.00006 0.00003 92 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 93 4ZZ -0.00003 0.00003 -0.00003 -0.00007 0.00004 94 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 95 4XZ 0.00002 -0.00002 0.00002 0.00000 -0.00001 96 4YZ -0.00001 0.00000 0.00000 -0.00006 0.00006 97 10 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 98 2S 0.00010 0.00000 0.00012 -0.00020 0.00028 99 11 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 100 2S -0.00009 0.00004 -0.00025 -0.00007 -0.00001 101 12 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 102 2S 0.00010 0.00001 -0.00025 -0.00007 0.00000 103 13 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 104 2S -0.00003 -0.00005 -0.00005 -0.00012 0.00029 105 2PX -0.00003 0.00000 -0.00006 -0.00013 0.00015 106 2PY -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 107 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 108 3S 0.00041 0.00027 0.00051 -0.00023 -0.00029 109 3PX -0.00002 0.00012 0.00002 0.00054 -0.00141 110 3PY 0.00017 -0.00011 -0.00001 0.00019 -0.00084 111 3PZ -0.00043 0.00015 -0.00041 -0.00027 0.00056 112 4XX -0.00003 0.00000 -0.00003 -0.00006 0.00011 113 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 114 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 115 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 116 4XZ 0.00003 -0.00002 0.00003 0.00001 -0.00003 117 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 118 14 H 1S 0.00002 -0.00002 0.00001 0.00005 -0.00013 119 2S 0.00011 -0.00005 0.00012 0.00049 -0.00082 120 15 H 1S -0.00008 0.00005 -0.00007 -0.00004 0.00018 121 2S 0.00025 -0.00037 0.00010 -0.00027 0.00023 122 16 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 123 2S 0.00002 -0.00006 -0.00005 -0.00012 -0.00029 124 2PX 0.00003 -0.00001 -0.00006 -0.00013 -0.00015 125 2PY -0.00001 0.00001 0.00004 0.00004 -0.00001 126 2PZ -0.00003 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125 2PY 0.68459 126 2PZ 0.69614 127 3S 0.58937 128 3PX 0.33284 129 3PY 0.27011 130 3PZ 0.28727 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00969 136 4YZ 0.00762 137 17 H 1S 0.52953 138 2S 0.32409 139 18 H 1S 0.53198 140 2S 0.32148 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93696 144 2PY 0.96357 145 2PZ 1.01236 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55960 149 3PZ 0.56879 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93698 159 2PY 0.96358 160 2PZ 1.01234 161 3S 1.00624 162 3PX 0.52123 163 3PY 0.55961 164 3PZ 0.56876 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73006 174 2PY 0.53060 175 2PZ 0.72490 176 3S 0.45532 177 3PX 0.24768 178 3PY 0.09850 179 3PZ 0.23696 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54162 187 2S 0.31784 188 23 H 1S 0.54013 189 2S 0.30932 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923721 0.109685 -0.006324 0.490187 0.381029 -0.042177 2 C 0.109685 4.999219 -0.022710 -0.006323 -0.018626 0.001041 3 C -0.006324 -0.022710 4.999287 0.109694 0.001041 -0.018635 4 C 0.490187 -0.006323 0.109694 4.923716 -0.042180 0.381029 5 H 0.381029 -0.018626 0.001041 -0.042180 0.540719 -0.000193 6 H -0.042177 0.001041 -0.018635 0.381029 -0.000193 0.540714 7 C -0.016888 0.553408 -0.043950 -0.022836 -0.004215 0.002107 8 H 0.000632 -0.052127 0.006077 -0.000074 0.000298 0.000020 9 C -0.022842 -0.043950 0.553379 -0.016902 0.002107 -0.004216 10 H -0.000074 0.006077 -0.052127 0.000631 0.000020 0.000298 11 H 0.001100 0.000137 0.361913 -0.008907 -0.000034 -0.000380 12 H -0.008905 0.361916 0.000137 0.001099 -0.000380 -0.000034 13 C -0.014417 -0.033025 0.374474 -0.004127 0.000286 0.000462 14 H 0.000341 0.002383 -0.039435 0.002064 0.000003 -0.000059 15 H 0.000554 0.001389 -0.033814 -0.010496 -0.000050 0.000522 16 C -0.004118 0.374478 -0.033022 -0.014416 0.000461 0.000286 17 H 0.002064 -0.039431 0.002384 0.000341 -0.000059 0.000003 18 H -0.010504 -0.033816 0.001388 0.000554 0.000522 -0.000050 19 O -0.039183 -0.000388 -0.010797 0.230665 0.002500 -0.036733 20 O 0.230666 -0.010797 -0.000389 -0.039183 -0.036737 0.002501 21 C -0.058182 0.000261 0.000260 -0.058177 0.005650 0.005649 22 H 0.004889 0.000715 0.000715 0.004887 -0.000394 -0.000394 23 H 0.003982 -0.000074 -0.000074 0.003983 0.000081 0.000081 7 8 9 10 11 12 1 C -0.016888 0.000632 -0.022842 -0.000074 0.001100 -0.008905 2 C 0.553408 -0.052127 -0.043950 0.006077 0.000137 0.361916 3 C -0.043950 0.006077 0.553379 -0.052127 0.361913 0.000137 4 C -0.022836 -0.000074 -0.016902 0.000631 -0.008907 0.001099 5 H -0.004215 0.000298 0.002107 0.000020 -0.000034 -0.000380 6 H 0.002107 0.000020 -0.004216 0.000298 -0.000380 -0.000034 7 C 4.906206 0.367132 0.509954 -0.051750 0.007380 -0.042415 8 H 0.367132 0.624219 -0.051753 -0.007409 -0.000145 -0.007995 9 C 0.509954 -0.051753 4.906272 0.367133 -0.042416 0.007380 10 H -0.051750 -0.007409 0.367133 0.624216 -0.007995 -0.000145 11 H 0.007380 -0.000145 -0.042416 -0.007995 0.613632 -0.000004 12 H -0.042415 -0.007995 0.007380 -0.000145 -0.000004 0.613625 13 C -0.031229 -0.000156 -0.023518 0.005698 -0.051197 0.005215 14 H 0.001688 -0.000001 -0.005865 -0.000050 -0.000656 -0.000112 15 H 0.001073 0.000017 0.003494 -0.000199 -0.000667 -0.000156 16 C -0.023518 0.005698 -0.031232 -0.000156 0.005215 -0.051199 17 H -0.005862 -0.000050 0.001687 -0.000001 -0.000112 -0.000656 18 H 0.003493 -0.000199 0.001074 0.000017 -0.000156 -0.000666 19 O 0.000474 0.000001 0.000580 -0.000014 0.000524 -0.000011 20 O 0.000580 -0.000014 0.000474 0.000001 -0.000011 0.000524 21 C -0.000127 0.000000 -0.000127 0.000000 -0.000038 -0.000038 22 H -0.000062 0.000000 -0.000062 0.000000 0.000009 0.000009 23 H 0.000006 0.000000 0.000006 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.014417 0.000341 0.000554 -0.004118 0.002064 -0.010504 2 C -0.033025 0.002383 0.001389 0.374478 -0.039431 -0.033816 3 C 0.374474 -0.039435 -0.033814 -0.033022 0.002384 0.001388 4 C -0.004127 0.002064 -0.010496 -0.014416 0.000341 0.000554 5 H 0.000286 0.000003 -0.000050 0.000461 -0.000059 0.000522 6 H 0.000462 -0.000059 0.000522 0.000286 0.000003 -0.000050 7 C -0.031229 0.001688 0.001073 -0.023518 -0.005862 0.003493 8 H -0.000156 -0.000001 0.000017 0.005698 -0.000050 -0.000199 9 C -0.023518 -0.005865 0.003494 -0.031232 0.001687 0.001074 10 H 0.005698 -0.000050 -0.000199 -0.000156 -0.000001 0.000017 11 H -0.051197 -0.000656 -0.000667 0.005215 -0.000112 -0.000156 12 H 0.005215 -0.000112 -0.000156 -0.051199 -0.000656 -0.000666 13 C 5.060577 0.375818 0.352751 0.333665 -0.034060 -0.027672 14 H 0.375818 0.602090 -0.042569 -0.034060 -0.012444 0.004405 15 H 0.352751 -0.042569 0.605947 -0.027671 0.004404 -0.012409 16 C 0.333665 -0.034060 -0.027671 5.060596 0.375817 0.352742 17 H -0.034060 -0.012444 0.004404 0.375817 0.602086 -0.042569 18 H -0.027672 0.004405 -0.012409 0.352742 -0.042569 0.605951 19 O -0.004485 0.000029 0.013064 0.000320 -0.000028 0.000123 20 O 0.000321 -0.000028 0.000123 -0.004492 0.000029 0.013074 21 C -0.000449 -0.000014 -0.000291 -0.000450 -0.000014 -0.000292 22 H 0.000520 0.000088 -0.001801 0.000522 0.000088 -0.001803 23 H 0.000066 -0.000002 0.000259 0.000065 -0.000002 0.000259 19 20 21 22 23 1 C -0.039183 0.230666 -0.058182 0.004889 0.003982 2 C -0.000388 -0.010797 0.000261 0.000715 -0.000074 3 C -0.010797 -0.000389 0.000260 0.000715 -0.000074 4 C 0.230665 -0.039183 -0.058177 0.004887 0.003983 5 H 0.002500 -0.036737 0.005650 -0.000394 0.000081 6 H -0.036733 0.002501 0.005649 -0.000394 0.000081 7 C 0.000474 0.000580 -0.000127 -0.000062 0.000006 8 H 0.000001 -0.000014 0.000000 0.000000 0.000000 9 C 0.000580 0.000474 -0.000127 -0.000062 0.000006 10 H -0.000014 0.000001 0.000000 0.000000 0.000000 11 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 12 H -0.000011 0.000524 -0.000038 0.000009 0.000000 13 C -0.004485 0.000321 -0.000449 0.000520 0.000066 14 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 15 H 0.013064 0.000123 -0.000291 -0.001801 0.000259 16 C 0.000320 -0.004492 -0.000450 0.000522 0.000065 17 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 18 H 0.000123 0.013074 -0.000292 -0.001803 0.000259 19 O 8.190559 -0.042486 0.255662 -0.050958 -0.035464 20 O -0.042486 8.190560 0.255650 -0.050962 -0.035462 21 C 0.255662 0.255650 4.669075 0.360622 0.366229 22 H -0.050958 -0.050962 0.360622 0.665567 -0.072744 23 H -0.035464 -0.035462 0.366229 -0.072744 0.618263 Mulliken charges: 1 1 C 0.074763 2 C -0.149445 3 C -0.149474 4 C 0.074770 5 H 0.168149 6 H 0.168158 7 C -0.110648 8 H 0.115828 9 C -0.110657 10 H 0.115827 11 H 0.122807 12 H 0.122811 13 C -0.285517 14 H 0.146384 15 H 0.146526 16 C -0.285534 17 H 0.146383 18 H 0.146535 19 O -0.473953 20 O -0.473942 21 C 0.199140 22 H 0.140546 23 H 0.150543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242913 2 C -0.026634 3 C -0.026667 4 C 0.242928 7 C 0.005180 9 C 0.005170 13 C 0.007394 16 C 0.007384 19 O -0.473953 20 O -0.473942 21 C 0.490228 Electronic spatial extent (au): = 1462.8987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2908 Y= 0.0001 Z= -0.2502 Tot= 0.3836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0632 YY= -66.2577 ZZ= -61.0970 XY= 0.0005 XZ= 2.5916 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5906 YY= -1.7851 ZZ= 3.3756 XY= 0.0005 XZ= 2.5916 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3334 YYY= -0.0006 ZZZ= -4.5923 XYY= -4.5853 XXY= 0.0014 XXZ= 2.3267 XZZ= 4.2922 YZZ= 0.0007 YYZ= -4.6291 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3521 YYYY= -454.0212 ZZZZ= -400.8401 XXXY= 0.0037 XXXZ= 25.2383 YYYX= 0.0006 YYYZ= 0.0002 ZZZX= -1.4226 ZZZY= -0.0014 XXYY= -270.3082 XXZZ= -230.4604 YYZZ= -137.0212 XXYZ= -0.0003 YYXZ= 2.4741 ZZXY= 0.0002 N-N= 6.505288086465D+02 E-N=-2.466026034432D+03 KE= 4.958566417651D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176831 29.026210 2 O -19.176827 29.026293 3 O -10.292287 15.888378 4 O -10.238599 15.880972 5 O -10.238017 15.892084 6 O -10.186441 15.890007 7 O -10.186419 15.884508 8 O -10.180381 15.882766 9 O -10.180205 15.889178 10 O -10.169364 15.876086 11 O -10.168862 15.885790 12 O -1.107168 2.296506 13 O -1.013193 2.785725 14 O -0.829087 1.400532 15 O -0.765905 1.721664 16 O -0.733696 1.473750 17 O -0.728680 1.513928 18 O -0.643752 1.895241 19 O -0.614528 1.756478 20 O -0.603991 1.457271 21 O -0.584678 1.408528 22 O -0.532371 1.336022 23 O -0.511540 1.178885 24 O -0.494179 0.996078 25 O -0.470198 1.352462 26 O -0.446704 1.573945 27 O -0.443556 1.141905 28 O -0.441032 1.574841 29 O -0.405578 1.357430 30 O -0.397905 1.212948 31 O -0.389639 1.718860 32 O -0.384149 1.292348 33 O -0.373288 1.575454 34 O -0.355254 2.366041 35 O -0.348815 1.413784 36 O -0.328587 1.797236 37 O -0.319429 1.470022 38 O -0.317080 1.391345 39 O -0.286259 1.368544 40 O -0.198012 1.279563 41 O -0.185595 1.798715 42 V -0.006982 1.479568 43 V 0.010177 1.673766 44 V 0.083778 0.940052 45 V 0.112325 0.984442 46 V 0.119132 1.769693 47 V 0.122469 1.843293 48 V 0.123152 0.999930 49 V 0.135172 1.073369 50 V 0.144242 1.535376 51 V 0.145256 1.041171 52 V 0.163954 1.653555 53 V 0.171438 1.388158 54 V 0.177637 1.367930 55 V 0.192712 1.270978 56 V 0.197780 2.353835 57 V 0.202997 1.219571 58 V 0.228887 1.314050 59 V 0.236105 1.143535 60 V 0.242713 1.412601 61 V 0.249103 1.439849 62 V 0.304388 1.683478 63 V 0.313618 1.479597 64 V 0.326617 1.752236 65 V 0.370121 2.525662 66 V 0.432147 1.929491 67 V 0.473987 1.814365 68 V 0.477953 1.842626 69 V 0.491411 1.616014 70 V 0.508297 2.035971 71 V 0.523156 2.095863 72 V 0.546528 2.522514 73 V 0.547857 1.755699 74 V 0.548666 2.108294 75 V 0.568908 2.371716 76 V 0.579341 2.171903 77 V 0.607429 2.323720 78 V 0.613345 1.950960 79 V 0.618219 1.942390 80 V 0.636292 2.359000 81 V 0.663090 2.521701 82 V 0.678618 2.531970 83 V 0.712838 2.399599 84 V 0.722931 2.418548 85 V 0.740941 2.512581 86 V 0.751912 2.579533 87 V 0.775367 2.174793 88 V 0.795743 2.393434 89 V 0.798761 2.614843 90 V 0.810722 2.532960 91 V 0.828462 2.500797 92 V 0.842085 2.285918 93 V 0.854431 2.766117 94 V 0.864510 2.706288 95 V 0.880594 2.596999 96 V 0.884444 2.489192 97 V 0.885195 2.711145 98 V 0.887084 2.868203 99 V 0.898061 2.577267 100 V 0.913863 2.700575 101 V 0.937164 2.656432 102 V 0.940306 2.589461 103 V 0.951225 2.714487 104 V 1.007948 2.256342 105 V 1.014382 2.336584 106 V 1.022945 2.836058 107 V 1.027231 2.464650 108 V 1.092075 3.076207 109 V 1.099185 2.654942 110 V 1.114136 2.823134 111 V 1.149145 2.615945 112 V 1.151888 2.999748 113 V 1.189430 2.470741 114 V 1.204074 2.548166 115 V 1.251300 2.394784 116 V 1.264387 2.522637 117 V 1.367208 2.620120 118 V 1.370462 2.851659 119 V 1.398313 2.557400 120 V 1.427028 2.655242 121 V 1.432162 2.569765 122 V 1.438597 2.643793 123 V 1.475717 2.604490 124 V 1.492007 2.727322 125 V 1.526445 2.731835 126 V 1.585322 2.729160 127 V 1.639999 2.848114 128 V 1.661132 2.867954 129 V 1.720452 2.847054 130 V 1.723448 2.956718 131 V 1.758374 2.889858 132 V 1.770871 3.084069 133 V 1.794198 3.089690 134 V 1.859965 3.080245 135 V 1.877764 3.222977 136 V 1.885306 3.368975 137 V 1.908438 3.244010 138 V 1.935600 3.247663 139 V 1.958237 3.419169 140 V 1.976530 3.549490 141 V 1.978385 3.696601 142 V 1.980997 3.554717 143 V 2.000536 3.502239 144 V 2.019348 3.667052 145 V 2.041684 3.521117 146 V 2.088885 3.490808 147 V 2.120231 3.689738 148 V 2.140826 3.517947 149 V 2.160164 3.640534 150 V 2.230144 3.506062 151 V 2.254874 3.549680 152 V 2.262007 3.557674 153 V 2.279931 3.600160 154 V 2.291927 3.680844 155 V 2.309593 3.816820 156 V 2.318553 3.601955 157 V 2.371132 3.779068 158 V 2.401488 3.844905 159 V 2.434331 3.875018 160 V 2.448077 3.771437 161 V 2.451442 3.854145 162 V 2.484092 3.927526 163 V 2.522215 3.909274 164 V 2.545363 4.007281 165 V 2.598871 4.362499 166 V 2.627395 4.427868 167 V 2.645170 4.262163 168 V 2.675673 4.223190 169 V 2.692944 4.304433 170 V 2.694414 4.369048 171 V 2.736157 4.291564 172 V 2.765917 4.303013 173 V 2.803834 4.577641 174 V 2.866829 4.485788 175 V 2.879974 4.651938 176 V 2.944557 4.768121 177 V 3.105731 4.916646 178 V 3.131161 4.838606 179 V 4.006196 10.862356 180 V 4.105720 10.794541 181 V 4.127664 10.147712 182 V 4.252042 10.394557 183 V 4.268099 10.250463 184 V 4.362048 10.479209 185 V 4.370183 10.258792 186 V 4.448584 10.340633 187 V 4.489358 10.367804 188 V 4.649609 10.705281 189 V 4.874476 11.552406 Total kinetic energy from orbitals= 4.958566417651D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RB3LYP|6-31G(d)|C9H12O2|ZZY15|22-Fe b-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1 |C,0.7693617429,0.7122193059,-0.9394949176|C,-1.1869133421,1.371961905 1,0.1092918399|C,-1.2118899518,-1.355953276,0.0353779795|C,0.756584311 3,-0.676464882,-0.977065406|H,0.5311085496,1.3863977841,-1.7452470127| H,0.5062543643,-1.3016284681,-1.8179092216|C,-2.1007285365,0.741933444 2,-0.7217707464|H,-2.6278366868,1.3082279052,-1.4871887889|C,-2.113630 1357,-0.6652247937,-0.7598908248|H,-2.650660743,-1.1794919552,-1.55457 49138|H,-1.1155511897,-2.4342317379,-0.0834035425|H,-1.0706395615,2.45 31196722,0.0489171477|C,-0.8178679023,-0.8106915355,1.392972793|H,-1.5 437370011,-1.1868280541,2.1272674936|H,0.1487744662,-1.2323272002,1.68 974843|C,-0.8034963548,0.7468875943,1.4351389571|H,-1.5225134658,1.096 0728991,2.1892212024|H,0.1706859523,1.1339295323,1.7536231372|O,1.8023 339355,-1.1607220866,-0.1946938964|O,1.8233393726,1.1341745785,-0.1325 215843|C,2.395108341,-0.0351241914,0.4461085364|H,2.1803166818,-0.0623 25237,1.5232110714|H,3.4801591538,-0.0404962031,0.2781142667||Version= EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=4.696e-009|RMSF=6.219e- 006|Dipole=0.1153182,0.0016052,-0.0973176|Quadrupole=-1.218837,-1.3233 834,2.5422204,-0.0518978,1.8905677,-0.1222362|PG=C01 [X(C9H12O2)]||@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 16 minutes 15.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 18:02:32 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_631.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7693617429,0.7122193059,-0.9394949176 C,0,-1.1869133421,1.3719619051,0.1092918399 C,0,-1.2118899518,-1.355953276,0.0353779795 C,0,0.7565843113,-0.676464882,-0.977065406 H,0,0.5311085496,1.3863977841,-1.7452470127 H,0,0.5062543643,-1.3016284681,-1.8179092216 C,0,-2.1007285365,0.7419334442,-0.7217707464 H,0,-2.6278366868,1.3082279052,-1.4871887889 C,0,-2.1136301357,-0.6652247937,-0.7598908248 H,0,-2.650660743,-1.1794919552,-1.5545749138 H,0,-1.1155511897,-2.4342317379,-0.0834035425 H,0,-1.0706395615,2.4531196722,0.0489171477 C,0,-0.8178679023,-0.8106915355,1.392972793 H,0,-1.5437370011,-1.1868280541,2.1272674936 H,0,0.1487744662,-1.2323272002,1.68974843 C,0,-0.8034963548,0.7468875943,1.4351389571 H,0,-1.5225134658,1.0960728991,2.1892212024 H,0,0.1706859523,1.1339295323,1.7536231372 O,0,1.8023339355,-1.1607220866,-0.1946938964 O,0,1.8233393726,1.1341745785,-0.1325215843 C,0,2.395108341,-0.0351241914,0.4461085364 H,0,2.1803166818,-0.062325237,1.5232110714 H,0,3.4801591538,-0.0404962031,0.2781142667 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3156 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0773 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3866 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.3155 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.3866 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(4,19) 1.3929 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0883 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.4077 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0956 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(15,22) 2.3503 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0989 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0956 calculate D2E/DX2 analytically ! ! R23 R(18,22) 2.35 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0986 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 106.8142 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 88.4883 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 106.8909 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 127.1068 calculate D2E/DX2 analytically ! ! A5 A(4,1,20) 108.9923 calculate D2E/DX2 analytically ! ! A6 A(5,1,20) 114.2739 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 98.966 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 99.6444 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 93.7272 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 119.2226 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 120.2518 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 115.5345 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 98.9689 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 99.6513 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 93.7322 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 119.2209 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 120.2484 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 115.5331 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 106.8175 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 127.1088 calculate D2E/DX2 analytically ! ! A21 A(1,4,19) 108.9911 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 88.478 calculate D2E/DX2 analytically ! ! A23 A(3,4,19) 106.8957 calculate D2E/DX2 analytically ! ! A24 A(6,4,19) 114.2748 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 120.2849 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 118.454 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 119.7787 calculate D2E/DX2 analytically ! ! A28 A(3,9,7) 118.4536 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 120.2856 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 119.7783 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 107.6845 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.4922 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7292 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6687 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.2784 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 111.6683 calculate D2E/DX2 analytically ! ! A37 A(13,15,22) 123.4966 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7291 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 107.6873 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 109.4911 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 109.2789 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 111.6665 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6686 calculate D2E/DX2 analytically ! ! A44 A(16,18,22) 123.5087 calculate D2E/DX2 analytically ! ! A45 A(4,19,21) 106.8813 calculate D2E/DX2 analytically ! ! A46 A(1,20,21) 106.8822 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3909 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.8843 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.7885 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.883 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7877 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0647 calculate D2E/DX2 analytically ! ! A53 A(15,22,18) 60.4808 calculate D2E/DX2 analytically ! ! A54 A(15,22,21) 104.524 calculate D2E/DX2 analytically ! ! A55 A(18,22,21) 104.5193 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -56.5253 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -178.4053 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 64.9003 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 71.9729 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -49.907 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -166.6014 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,7) -173.0807 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,12) 65.0394 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,16) -51.655 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0011 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 101.1798 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,19) -115.1569 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -101.1877 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) -0.0089 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,19) 143.6544 calculate D2E/DX2 analytically ! ! D16 D(20,1,4,3) 115.1521 calculate D2E/DX2 analytically ! ! D17 D(20,1,4,6) -143.6691 calculate D2E/DX2 analytically ! ! D18 D(20,1,4,19) -0.0058 calculate D2E/DX2 analytically ! ! D19 D(2,1,20,21) 109.4326 calculate D2E/DX2 analytically ! ! D20 D(4,1,20,21) -5.6689 calculate D2E/DX2 analytically ! ! D21 D(5,1,20,21) -154.4428 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -100.8313 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) 65.2516 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,8) 5.5841 calculate D2E/DX2 analytically ! ! D25 D(12,2,7,9) 171.667 calculate D2E/DX2 analytically ! ! D26 D(16,2,7,8) 159.4853 calculate D2E/DX2 analytically ! ! D27 D(16,2,7,9) -34.4318 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,13) -70.0279 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,17) 169.3539 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,18) 54.9243 calculate D2E/DX2 analytically ! ! D31 D(7,2,16,13) 32.6103 calculate D2E/DX2 analytically ! ! D32 D(7,2,16,17) -88.0079 calculate D2E/DX2 analytically ! ! D33 D(7,2,16,18) 157.5624 calculate D2E/DX2 analytically ! ! D34 D(12,2,16,13) -172.5715 calculate D2E/DX2 analytically ! ! D35 D(12,2,16,17) 66.8103 calculate D2E/DX2 analytically ! ! D36 D(12,2,16,18) -47.6193 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,1) 56.5233 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,6) -71.9741 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,19) 173.0813 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) 178.4043 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,6) 49.9069 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,19) -65.0377 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -64.9006 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,6) 166.602 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,19) 51.6574 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,7) -65.2521 calculate D2E/DX2 analytically ! ! D47 D(4,3,9,10) 100.83 calculate D2E/DX2 analytically ! ! D48 D(11,3,9,7) -171.6769 calculate D2E/DX2 analytically ! ! D49 D(11,3,9,10) -5.5948 calculate D2E/DX2 analytically ! ! D50 D(13,3,9,7) 34.4381 calculate D2E/DX2 analytically ! ! D51 D(13,3,9,10) -159.4797 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -169.3643 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) -54.9354 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,16) 70.02 calculate D2E/DX2 analytically ! ! D55 D(9,3,13,14) 87.9917 calculate D2E/DX2 analytically ! ! D56 D(9,3,13,15) -157.5793 calculate D2E/DX2 analytically ! ! D57 D(9,3,13,16) -32.6239 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,14) -66.8108 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,15) 47.6182 calculate D2E/DX2 analytically ! ! D60 D(11,3,13,16) 172.5735 calculate D2E/DX2 analytically ! ! D61 D(1,4,19,21) 5.6781 calculate D2E/DX2 analytically ! ! D62 D(3,4,19,21) -109.4292 calculate D2E/DX2 analytically ! ! D63 D(6,4,19,21) 154.4552 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,3) -0.0016 calculate D2E/DX2 analytically ! ! D65 D(2,7,9,10) -166.1562 calculate D2E/DX2 analytically ! ! D66 D(8,7,9,3) 166.1536 calculate D2E/DX2 analytically ! ! D67 D(8,7,9,10) -0.001 calculate D2E/DX2 analytically ! ! D68 D(3,13,15,22) 101.468 calculate D2E/DX2 analytically ! ! D69 D(14,13,15,22) -142.8123 calculate D2E/DX2 analytically ! ! D70 D(16,13,15,22) -24.0996 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0084 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 119.7109 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -123.7488 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -119.6904 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0122 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5524 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 123.7684 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5291 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0112 calculate D2E/DX2 analytically ! ! D80 D(13,15,22,18) 26.0514 calculate D2E/DX2 analytically ! ! D81 D(13,15,22,21) -72.6294 calculate D2E/DX2 analytically ! ! D82 D(2,16,18,22) -101.4778 calculate D2E/DX2 analytically ! ! D83 D(13,16,18,22) 24.0877 calculate D2E/DX2 analytically ! ! D84 D(17,16,18,22) 142.7999 calculate D2E/DX2 analytically ! ! D85 D(16,18,22,15) -26.0471 calculate D2E/DX2 analytically ! ! D86 D(16,18,22,21) 72.6417 calculate D2E/DX2 analytically ! ! D87 D(4,19,21,20) -9.0857 calculate D2E/DX2 analytically ! ! D88 D(4,19,21,22) 110.4042 calculate D2E/DX2 analytically ! ! D89 D(4,19,21,23) -128.407 calculate D2E/DX2 analytically ! ! D90 D(1,20,21,19) 9.0823 calculate D2E/DX2 analytically ! ! D91 D(1,20,21,22) -110.4084 calculate D2E/DX2 analytically ! ! D92 D(1,20,21,23) 128.4041 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,15) -27.6302 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,18) -90.3282 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,15) 90.3258 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,18) 27.6279 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,15) -148.6531 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,18) 148.6489 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 0.769362 0.712219 -0.939495 2 6 0 -1.186913 1.371962 0.109292 3 6 0 -1.211890 -1.355953 0.035378 4 6 0 0.756584 -0.676465 -0.977065 5 1 0 0.531109 1.386398 -1.745247 6 1 0 0.506254 -1.301628 -1.817909 7 6 0 -2.100729 0.741933 -0.721771 8 1 0 -2.627837 1.308228 -1.487189 9 6 0 -2.113630 -0.665225 -0.759891 10 1 0 -2.650661 -1.179492 -1.554575 11 1 0 -1.115551 -2.434232 -0.083404 12 1 0 -1.070640 2.453120 0.048917 13 6 0 -0.817868 -0.810692 1.392973 14 1 0 -1.543737 -1.186828 2.127267 15 1 0 0.148774 -1.232327 1.689748 16 6 0 -0.803496 0.746888 1.435139 17 1 0 -1.522513 1.096073 2.189221 18 1 0 0.170686 1.133930 1.753623 19 8 0 1.802334 -1.160722 -0.194694 20 8 0 1.823339 1.134175 -0.132522 21 6 0 2.395108 -0.035124 0.446109 22 1 0 2.180317 -0.062325 1.523211 23 1 0 3.480159 -0.040496 0.278114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315648 0.000000 3 C 3.025405 2.729031 0.000000 4 C 1.389251 3.025460 2.315521 0.000000 5 H 1.077273 2.528067 3.705288 2.212769 0.000000 6 H 2.212786 3.705267 2.527775 1.077271 2.689123 7 C 2.878490 1.386600 2.400924 3.200198 2.896447 8 H 3.492299 2.151528 3.379493 3.956455 3.170432 9 C 3.200196 2.400919 1.386612 2.878441 3.489230 10 H 3.956444 3.379486 2.151546 3.492259 4.091919 11 H 3.766423 3.811736 1.089071 2.719056 4.480002 12 H 2.719062 1.089067 3.811715 3.766389 2.631068 13 C 3.206082 2.558907 1.515133 2.848508 4.061448 14 H 4.285072 3.278255 2.124789 3.897285 5.091448 15 H 3.328560 3.326293 2.145608 2.791113 4.336253 16 C 2.848503 1.515123 2.558917 3.206012 3.507848 17 H 3.897294 2.124817 3.278408 4.285038 4.447661 18 H 2.790903 2.145591 3.326169 3.328283 3.526434 19 O 2.264877 3.929694 3.029289 1.392912 3.241612 20 O 1.392882 3.029297 3.929573 2.264870 2.081913 21 C 2.263067 3.863187 3.863124 2.263074 3.208934 22 H 2.942046 3.923593 3.923543 2.942034 3.937195 23 H 3.065547 4.879048 4.879003 3.065582 3.850574 6 7 8 9 10 6 H 0.000000 7 C 3.489130 0.000000 8 H 4.091852 1.088300 0.000000 9 C 2.896240 1.407734 2.165153 0.000000 10 H 3.170233 2.165148 2.488737 1.088299 0.000000 11 H 2.630885 3.386165 4.273596 2.140837 2.468862 12 H 4.479930 2.140841 2.468858 3.386159 4.273584 13 C 3.507718 2.920362 4.007635 2.516939 3.490441 14 H 4.447478 3.485309 4.523812 2.988734 3.844645 15 H 3.526508 3.843617 4.925131 3.382427 4.285471 16 C 4.061304 2.516962 3.490461 2.920388 4.007661 17 H 5.091362 2.988916 3.844833 3.485520 4.524038 18 H 4.335942 3.382390 4.285437 3.843541 4.925047 19 O 2.081947 4.373992 5.233801 3.987448 4.656049 20 O 3.241663 3.987402 4.656005 4.373918 5.233733 21 C 3.208984 4.709598 5.547271 4.709584 5.547260 22 H 3.937187 4.900421 5.836031 4.900410 5.836024 23 H 3.850698 5.723484 6.499459 5.723480 6.499463 11 12 13 14 15 11 H 0.000000 12 H 4.889349 0.000000 13 C 2.214540 3.538763 0.000000 14 H 2.574184 4.218125 1.098887 0.000000 15 H 2.487401 4.214477 1.095559 1.748739 0.000000 16 C 3.538767 2.214544 1.558216 2.183175 2.211094 17 H 4.218233 2.574231 2.183183 2.283840 2.909317 18 H 4.214362 2.487403 2.211076 2.909428 2.367220 19 O 3.185634 4.623113 3.083612 4.072883 2.508089 20 O 4.623096 3.185538 3.617404 4.672355 3.424203 21 C 4.284954 4.284919 3.438208 4.434774 2.833011 22 H 4.366909 4.366889 3.092915 3.936746 2.350277 23 H 5.194345 5.194268 4.506567 5.474758 3.809370 16 17 18 19 20 16 C 0.000000 17 H 1.098889 0.000000 18 H 1.095566 1.748743 0.000000 19 O 3.617414 4.672343 3.423980 0.000000 20 O 3.083475 4.072674 2.507749 2.295835 0.000000 21 C 3.438138 4.434615 2.832726 1.424423 1.424427 22 H 3.092850 3.936548 2.350049 2.073775 2.073764 23 H 4.506482 5.474564 3.809070 2.072089 2.072082 21 22 23 21 C 0.000000 22 H 1.098647 0.000000 23 H 1.097992 1.800093 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 0.758568 0.694584 -0.970957 2 6 0 -1.194057 1.364522 0.078169 3 6 0 -1.193979 -1.364509 0.078219 4 6 0 0.758545 -0.694667 -0.970875 5 1 0 0.506520 1.344461 -1.792328 6 1 0 0.506356 -1.344662 -1.792105 7 6 0 -2.109538 0.703838 -0.726847 8 1 0 -2.649024 1.244316 -1.502240 9 6 0 -2.109515 -0.703896 -0.726814 10 1 0 -2.649000 -1.244421 -1.502174 11 1 0 -1.088575 -2.444680 -0.012299 12 1 0 -1.088552 2.444668 -0.012495 13 6 0 -0.792575 -0.779058 1.416782 14 1 0 -1.508038 -1.141802 2.167836 15 1 0 0.180707 -1.183603 1.715639 16 6 0 -0.792509 0.779158 1.416715 17 1 0 -1.507781 1.142038 2.167888 18 1 0 0.180883 1.183617 1.715353 19 8 0 1.816011 -1.147921 -0.185680 20 8 0 1.815939 1.147914 -0.185732 21 6 0 2.404043 0.000026 0.418816 22 1 0 2.199493 0.000057 1.498253 23 1 0 3.487496 0.000065 0.240723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9099910 1.0127162 0.9486794 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.433485752044 1.312573699404 -1.834843555251 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 1.433485752044 1.312573699404 -1.834843555251 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 1.433485752044 1.312573699404 -1.834843555251 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.433485752044 1.312573699404 -1.834843555251 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256440451325 2.578573112248 0.147717295378 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.256440451325 2.578573112248 0.147717295378 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.256440451325 2.578573112248 0.147717295378 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256440451325 2.578573112248 0.147717295378 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256293050947 -2.578547434176 0.147812997429 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 -2.256293050947 -2.578547434176 0.147812997429 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 -2.256293050947 -2.578547434176 0.147812997429 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256293050947 -2.578547434176 0.147812997429 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.433443239469 -1.312730376736 -1.834687139301 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 1.433443239469 -1.312730376736 -1.834687139301 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 1.433443239469 -1.312730376736 -1.834687139301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.433443239469 -1.312730376736 -1.834687139301 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.957184131169 2.540662687676 -3.387009131274 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.957184131169 2.540662687676 -3.387009131274 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.956873585413 -2.541043346026 -3.386587747437 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.956873585413 -2.541043346026 -3.386587747437 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -3.986448293235 1.330060917808 -1.373542211767 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -3.986448293235 1.330060917808 -1.373542211767 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -3.986448293235 1.330060917808 -1.373542211767 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -3.986448293235 1.330060917808 -1.373542211767 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -5.005930392697 2.351416665471 -2.838823037371 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -5.005930392697 2.351416665471 -2.838823037371 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -3.986405673280 -1.330170059562 -1.373478568528 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -3.986405673280 -1.330170059562 -1.373478568528 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -3.986405673280 -1.330170059562 -1.373478568528 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -3.986405673280 -1.330170059562 -1.373478568528 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.005883793797 -2.351614708303 -2.838697984964 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 -5.005883793797 -2.351614708303 -2.838697984964 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.057107829247 -4.619776297758 -0.023240998477 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.057107829247 -4.619776297758 -0.023240998477 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.057065042490 4.619753496205 -0.023611627157 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.057065042490 4.619753496205 -0.023611627157 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.497748788051 -1.472205683758 2.677329341251 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.497748788051 -1.472205683758 2.677329341251 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.497748788051 -1.472205683758 2.677329341251 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.497748788051 -1.472205683758 2.677329341251 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -2.849778205538 -2.157693876395 4.096615667527 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -2.849778205538 -2.157693876395 4.096615667527 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 0.341487124479 -2.236685143067 3.242088214034 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 0.341487124479 -2.236685143067 3.242088214034 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.497624882928 1.472395909541 2.677202798716 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 -1.497624882928 1.472395909541 2.677202798716 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 -1.497624882928 1.472395909541 2.677202798716 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.497624882928 1.472395909541 2.677202798716 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -2.849292459917 2.158138357729 4.096714301678 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -2.849292459917 2.158138357729 4.096714301678 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.341820276038 2.236712502542 3.241547646840 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.341820276038 2.236712502542 3.241547646840 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431763934640 -2.169255538478 -0.350885267376 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.431763934640 -2.169255538478 -0.350885267376 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.431763934640 -2.169255538478 -0.350885267376 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431763934640 -2.169255538478 -0.350885267376 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431627527331 2.169243435238 -0.350982195914 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.431627527331 2.169243435238 -0.350982195914 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.431627527331 2.169243435238 -0.350982195914 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431627527331 2.169243435238 -0.350982195914 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.542983750715 0.000049345869 0.791448120400 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.542983750715 0.000049345869 0.791448120400 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.542983750715 0.000049345869 0.791448120400 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.542983750715 0.000049345869 0.791448120400 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.156439195152 0.000107930629 2.831288473293 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.156439195152 0.000107930629 2.831288473293 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.590412100891 0.000121973388 0.454901459670 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.590412100891 0.000121973388 0.454901459670 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5288086465 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_631.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) = -500.488668983 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.92D-13 9.68D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.62D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17683 -19.17683 -10.29229 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18642 -10.18038 -10.18020 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82909 -0.76590 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64375 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44103 -0.40558 -0.39791 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35525 -0.34882 Alpha occ. eigenvalues -- -0.32859 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12315 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16395 0.17144 0.17764 0.19271 0.19778 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23611 0.24271 0.24910 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37012 0.43215 Alpha virt. eigenvalues -- 0.47399 0.47795 0.49141 0.50830 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54786 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61334 0.61822 0.63629 0.66309 Alpha virt. eigenvalues -- 0.67862 0.71284 0.72293 0.74094 0.75191 Alpha virt. eigenvalues -- 0.77537 0.79574 0.79876 0.81072 0.82846 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88059 0.88444 Alpha virt. eigenvalues -- 0.88519 0.88708 0.89806 0.91386 0.93716 Alpha virt. eigenvalues -- 0.94031 0.95123 1.00795 1.01438 1.02295 Alpha virt. eigenvalues -- 1.02723 1.09208 1.09919 1.11414 1.14915 Alpha virt. eigenvalues -- 1.15189 1.18943 1.20407 1.25130 1.26439 Alpha virt. eigenvalues -- 1.36721 1.37046 1.39831 1.42703 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47572 1.49201 1.52644 1.58532 Alpha virt. eigenvalues -- 1.64000 1.66113 1.72045 1.72345 1.75837 Alpha virt. eigenvalues -- 1.77087 1.79420 1.85996 1.87776 1.88531 Alpha virt. eigenvalues -- 1.90844 1.93560 1.95824 1.97653 1.97838 Alpha virt. eigenvalues -- 1.98100 2.00054 2.01935 2.04168 2.08888 Alpha virt. eigenvalues -- 2.12023 2.14083 2.16016 2.23014 2.25487 Alpha virt. eigenvalues -- 2.26201 2.27993 2.29193 2.30959 2.31855 Alpha virt. eigenvalues -- 2.37113 2.40149 2.43433 2.44808 2.45144 Alpha virt. eigenvalues -- 2.48409 2.52222 2.54536 2.59887 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67567 2.69294 2.69441 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80383 2.86683 2.87997 2.94456 Alpha virt. eigenvalues -- 3.10573 3.13116 4.00620 4.10572 4.12766 Alpha virt. eigenvalues -- 4.25204 4.26810 4.36205 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48936 4.64961 4.87448 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17683 -19.17683 -10.29229 -10.23860 -10.23802 1 1 C 1S 0.00001 0.00000 -0.00012 0.70120 0.70320 2 2S 0.00022 0.00022 -0.00038 0.03456 0.03565 3 2PX 0.00024 0.00011 0.00006 0.00041 0.00036 4 2PY 0.00011 0.00010 0.00014 0.00024 -0.00010 5 2PZ 0.00019 0.00009 0.00002 0.00060 0.00067 6 3S -0.00203 -0.00100 0.00089 -0.00714 -0.01900 7 3PX -0.00108 -0.00024 0.00066 0.00005 -0.00024 8 3PY -0.00051 -0.00040 -0.00057 -0.00048 0.00480 9 3PZ -0.00096 -0.00012 0.00080 -0.00080 -0.00264 10 4XX 0.00012 0.00003 0.00007 -0.00638 -0.00612 11 4YY 0.00014 -0.00003 -0.00003 -0.00644 -0.00590 12 4ZZ 0.00007 0.00000 -0.00003 -0.00634 -0.00605 13 4XY 0.00005 0.00006 -0.00004 0.00009 -0.00002 14 4XZ 0.00007 0.00003 0.00018 0.00019 0.00019 15 4YZ 0.00004 0.00006 0.00000 -0.00007 -0.00001 16 2 C 1S -0.00002 -0.00001 0.00004 -0.00011 -0.00022 17 2S -0.00014 -0.00005 0.00012 -0.00041 -0.00085 18 2PX 0.00000 0.00002 0.00003 -0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 21 3S 0.00112 0.00025 -0.00079 0.00148 0.00369 22 3PX -0.00001 -0.00013 -0.00019 0.00090 0.00076 23 3PY -0.00049 -0.00005 0.00067 -0.00036 -0.00137 24 3PZ -0.00003 -0.00023 -0.00037 0.00000 -0.00002 25 4XX 0.00002 0.00002 0.00004 -0.00005 -0.00013 26 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 27 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 28 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 29 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 30 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 31 3 C 1S 0.00002 -0.00001 0.00004 -0.00011 0.00022 32 2S 0.00011 -0.00010 0.00012 -0.00041 0.00085 33 2PX 0.00000 0.00002 0.00003 -0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00093 0.00068 -0.00079 0.00149 -0.00368 37 3PX -0.00004 -0.00012 -0.00019 0.00090 -0.00076 38 3PY -0.00043 0.00024 -0.00067 0.00037 -0.00137 39 3PZ -0.00006 -0.00023 -0.00037 0.00000 0.00002 40 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 44 4XZ -0.00002 0.00000 -0.00003 -0.00009 0.00012 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 46 4 C 1S -0.00001 0.00001 -0.00012 0.70286 -0.70154 47 2S -0.00012 0.00029 -0.00038 0.03464 -0.03556 48 2PX -0.00018 0.00020 0.00006 0.00041 -0.00036 49 2PY 0.00007 -0.00014 -0.00014 -0.00024 -0.00010 50 2PZ -0.00014 0.00015 0.00002 0.00060 -0.00067 51 3S 0.00146 -0.00173 0.00089 -0.00718 0.01898 52 3PX 0.00090 -0.00065 0.00066 0.00005 0.00024 53 3PY -0.00030 0.00057 0.00057 0.00047 0.00480 54 3PZ 0.00083 -0.00049 0.00080 -0.00081 0.00264 55 4XX -0.00009 0.00008 0.00007 -0.00640 0.00611 56 4YY -0.00015 0.00003 -0.00003 -0.00645 0.00589 57 4ZZ -0.00006 0.00003 -0.00003 -0.00635 0.00604 58 4XY 0.00002 -0.00008 0.00004 -0.00009 -0.00002 59 4XZ -0.00005 0.00005 0.00018 0.00019 -0.00019 60 4YZ 0.00002 -0.00007 0.00000 0.00007 -0.00001 61 5 H 1S 0.00006 0.00010 0.00006 -0.00026 -0.00012 62 2S -0.00003 0.00012 0.00039 0.00139 0.00070 63 6 H 1S -0.00001 0.00012 0.00006 -0.00026 0.00012 64 2S 0.00008 0.00009 0.00039 0.00140 -0.00070 65 7 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 66 2S 0.00011 0.00004 -0.00007 -0.00010 -0.00006 67 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 68 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 69 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 70 3S -0.00114 -0.00027 0.00019 0.00041 -0.00110 71 3PX -0.00046 -0.00009 0.00024 -0.00002 -0.00054 72 3PY 0.00022 -0.00016 -0.00025 0.00017 0.00035 73 3PZ -0.00028 0.00000 0.00019 -0.00007 -0.00056 74 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 75 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 76 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 77 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 78 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 79 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 80 8 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 81 2S -0.00010 0.00003 0.00012 -0.00020 -0.00028 82 9 C 1S -0.00002 0.00002 -0.00002 -0.00009 0.00004 83 2S -0.00008 0.00008 -0.00007 -0.00010 0.00006 84 2PX -0.00001 0.00000 -0.00002 -0.00007 0.00005 85 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 86 2PZ 0.00001 -0.00002 0.00001 0.00003 0.00001 87 3S 0.00094 -0.00070 0.00019 0.00040 0.00110 88 3PX 0.00038 -0.00026 0.00024 -0.00002 0.00054 89 3PY 0.00026 0.00006 0.00025 -0.00017 0.00035 90 3PZ 0.00026 -0.00012 0.00019 -0.00007 0.00056 91 4XX -0.00001 0.00000 -0.00001 -0.00006 0.00003 92 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 93 4ZZ -0.00003 0.00004 -0.00003 -0.00007 0.00004 94 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 95 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 96 4YZ -0.00001 0.00000 0.00000 -0.00006 0.00006 97 10 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 98 2S 0.00010 -0.00001 0.00012 -0.00020 0.00028 99 11 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 100 2S -0.00009 0.00004 -0.00025 -0.00007 -0.00001 101 12 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 102 2S 0.00010 0.00000 -0.00025 -0.00007 0.00000 103 13 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 104 2S -0.00004 -0.00005 -0.00005 -0.00012 0.00029 105 2PX -0.00003 0.00000 -0.00006 -0.00013 0.00015 106 2PY -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 107 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 108 3S 0.00043 0.00025 0.00051 -0.00023 -0.00029 109 3PX -0.00002 0.00012 0.00002 0.00054 -0.00141 110 3PY 0.00016 -0.00012 -0.00001 0.00019 -0.00084 111 3PZ -0.00042 0.00017 -0.00041 -0.00027 0.00056 112 4XX -0.00003 0.00000 -0.00003 -0.00006 0.00011 113 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 114 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 115 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 116 4XZ 0.00002 -0.00002 0.00003 0.00001 -0.00003 117 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 118 14 H 1S 0.00002 -0.00003 0.00001 0.00005 -0.00013 119 2S 0.00011 -0.00006 0.00012 0.00049 -0.00082 120 15 H 1S -0.00008 0.00006 -0.00007 -0.00004 0.00018 121 2S 0.00023 -0.00038 0.00010 -0.00027 0.00023 122 16 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 123 2S 0.00002 -0.00006 -0.00005 -0.00012 -0.00029 124 2PX 0.00003 -0.00001 -0.00006 -0.00013 -0.00015 125 2PY -0.00001 0.00001 0.00004 0.00004 -0.00001 126 2PZ -0.00003 -0.00002 0.00000 0.00020 0.00028 127 3S -0.00029 0.00040 0.00051 -0.00023 0.00028 128 3PX 0.00006 0.00010 0.00002 0.00054 0.00141 129 3PY 0.00020 0.00004 0.00001 -0.00019 -0.00084 130 3PZ 0.00046 -0.00001 -0.00041 -0.00027 -0.00056 131 4XX 0.00003 -0.00001 -0.00003 -0.00006 -0.00011 132 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 133 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 134 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 135 4XZ -0.00003 -0.00001 0.00003 0.00001 0.00003 136 4YZ -0.00001 0.00000 -0.00001 -0.00004 0.00003 137 17 H 1S -0.00003 -0.00002 0.00001 0.00005 0.00013 138 2S -0.00012 -0.00001 0.00012 0.00049 0.00083 139 18 H 1S 0.00010 0.00002 -0.00007 -0.00004 -0.00018 140 2S -0.00037 -0.00025 0.00010 -0.00027 -0.00023 141 19 O 1S -0.54323 0.83088 -0.00007 -0.00003 0.00014 142 2S -0.01403 0.02157 0.00001 0.00009 0.00035 143 2PX 0.00014 -0.00022 -0.00009 0.00008 -0.00006 144 2PY -0.00050 0.00073 0.00000 0.00004 0.00003 145 2PZ 0.00007 -0.00007 -0.00006 0.00006 -0.00002 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H 1S 0.54162 187 2S 0.31784 188 23 H 1S 0.54013 189 2S 0.30932 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923722 0.109685 -0.006324 0.490187 0.381029 -0.042177 2 C 0.109685 4.999220 -0.022710 -0.006323 -0.018626 0.001041 3 C -0.006324 -0.022710 4.999287 0.109694 0.001041 -0.018635 4 C 0.490187 -0.006323 0.109694 4.923715 -0.042180 0.381029 5 H 0.381029 -0.018626 0.001041 -0.042180 0.540719 -0.000193 6 H -0.042177 0.001041 -0.018635 0.381029 -0.000193 0.540714 7 C -0.016888 0.553408 -0.043950 -0.022836 -0.004215 0.002107 8 H 0.000632 -0.052127 0.006077 -0.000074 0.000298 0.000020 9 C -0.022842 -0.043950 0.553379 -0.016902 0.002107 -0.004216 10 H -0.000074 0.006077 -0.052127 0.000631 0.000020 0.000298 11 H 0.001100 0.000137 0.361913 -0.008907 -0.000034 -0.000380 12 H -0.008905 0.361915 0.000137 0.001099 -0.000380 -0.000034 13 C -0.014417 -0.033025 0.374474 -0.004127 0.000286 0.000462 14 H 0.000341 0.002383 -0.039435 0.002064 0.000003 -0.000059 15 H 0.000554 0.001389 -0.033814 -0.010496 -0.000050 0.000522 16 C -0.004118 0.374478 -0.033022 -0.014416 0.000461 0.000286 17 H 0.002064 -0.039431 0.002384 0.000341 -0.000059 0.000003 18 H -0.010504 -0.033816 0.001388 0.000554 0.000522 -0.000050 19 O -0.039183 -0.000388 -0.010797 0.230665 0.002500 -0.036733 20 O 0.230666 -0.010797 -0.000389 -0.039183 -0.036737 0.002501 21 C -0.058182 0.000261 0.000260 -0.058177 0.005650 0.005649 22 H 0.004889 0.000715 0.000715 0.004887 -0.000394 -0.000394 23 H 0.003982 -0.000074 -0.000074 0.003983 0.000081 0.000081 7 8 9 10 11 12 1 C -0.016888 0.000632 -0.022842 -0.000074 0.001100 -0.008905 2 C 0.553408 -0.052127 -0.043950 0.006077 0.000137 0.361915 3 C -0.043950 0.006077 0.553379 -0.052127 0.361913 0.000137 4 C -0.022836 -0.000074 -0.016902 0.000631 -0.008907 0.001099 5 H -0.004215 0.000298 0.002107 0.000020 -0.000034 -0.000380 6 H 0.002107 0.000020 -0.004216 0.000298 -0.000380 -0.000034 7 C 4.906206 0.367132 0.509954 -0.051750 0.007380 -0.042415 8 H 0.367132 0.624219 -0.051753 -0.007409 -0.000145 -0.007995 9 C 0.509954 -0.051753 4.906271 0.367133 -0.042416 0.007380 10 H -0.051750 -0.007409 0.367133 0.624216 -0.007995 -0.000145 11 H 0.007380 -0.000145 -0.042416 -0.007995 0.613632 -0.000004 12 H -0.042415 -0.007995 0.007380 -0.000145 -0.000004 0.613625 13 C -0.031229 -0.000156 -0.023518 0.005698 -0.051197 0.005215 14 H 0.001688 -0.000001 -0.005865 -0.000050 -0.000656 -0.000112 15 H 0.001073 0.000017 0.003494 -0.000199 -0.000667 -0.000156 16 C -0.023518 0.005698 -0.031232 -0.000156 0.005215 -0.051199 17 H -0.005862 -0.000050 0.001687 -0.000001 -0.000112 -0.000656 18 H 0.003493 -0.000199 0.001074 0.000017 -0.000156 -0.000666 19 O 0.000474 0.000001 0.000580 -0.000014 0.000524 -0.000011 20 O 0.000580 -0.000014 0.000474 0.000001 -0.000011 0.000524 21 C -0.000127 0.000000 -0.000127 0.000000 -0.000038 -0.000038 22 H -0.000062 0.000000 -0.000062 0.000000 0.000009 0.000009 23 H 0.000006 0.000000 0.000006 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.014417 0.000341 0.000554 -0.004118 0.002064 -0.010504 2 C -0.033025 0.002383 0.001389 0.374478 -0.039431 -0.033816 3 C 0.374474 -0.039435 -0.033814 -0.033022 0.002384 0.001388 4 C -0.004127 0.002064 -0.010496 -0.014416 0.000341 0.000554 5 H 0.000286 0.000003 -0.000050 0.000461 -0.000059 0.000522 6 H 0.000462 -0.000059 0.000522 0.000286 0.000003 -0.000050 7 C -0.031229 0.001688 0.001073 -0.023518 -0.005862 0.003493 8 H -0.000156 -0.000001 0.000017 0.005698 -0.000050 -0.000199 9 C -0.023518 -0.005865 0.003494 -0.031232 0.001687 0.001074 10 H 0.005698 -0.000050 -0.000199 -0.000156 -0.000001 0.000017 11 H -0.051197 -0.000656 -0.000667 0.005215 -0.000112 -0.000156 12 H 0.005215 -0.000112 -0.000156 -0.051199 -0.000656 -0.000666 13 C 5.060576 0.375818 0.352751 0.333665 -0.034060 -0.027672 14 H 0.375818 0.602090 -0.042569 -0.034060 -0.012444 0.004405 15 H 0.352751 -0.042569 0.605947 -0.027671 0.004404 -0.012409 16 C 0.333665 -0.034060 -0.027671 5.060596 0.375817 0.352742 17 H -0.034060 -0.012444 0.004404 0.375817 0.602086 -0.042569 18 H -0.027672 0.004405 -0.012409 0.352742 -0.042569 0.605951 19 O -0.004485 0.000029 0.013064 0.000320 -0.000028 0.000123 20 O 0.000321 -0.000028 0.000123 -0.004492 0.000029 0.013074 21 C -0.000449 -0.000014 -0.000291 -0.000450 -0.000014 -0.000292 22 H 0.000520 0.000088 -0.001801 0.000522 0.000088 -0.001803 23 H 0.000066 -0.000002 0.000259 0.000065 -0.000002 0.000259 19 20 21 22 23 1 C -0.039183 0.230666 -0.058182 0.004889 0.003982 2 C -0.000388 -0.010797 0.000261 0.000715 -0.000074 3 C -0.010797 -0.000389 0.000260 0.000715 -0.000074 4 C 0.230665 -0.039183 -0.058177 0.004887 0.003983 5 H 0.002500 -0.036737 0.005650 -0.000394 0.000081 6 H -0.036733 0.002501 0.005649 -0.000394 0.000081 7 C 0.000474 0.000580 -0.000127 -0.000062 0.000006 8 H 0.000001 -0.000014 0.000000 0.000000 0.000000 9 C 0.000580 0.000474 -0.000127 -0.000062 0.000006 10 H -0.000014 0.000001 0.000000 0.000000 0.000000 11 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 12 H -0.000011 0.000524 -0.000038 0.000009 0.000000 13 C -0.004485 0.000321 -0.000449 0.000520 0.000066 14 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 15 H 0.013064 0.000123 -0.000291 -0.001801 0.000259 16 C 0.000320 -0.004492 -0.000450 0.000522 0.000065 17 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 18 H 0.000123 0.013074 -0.000292 -0.001803 0.000259 19 O 8.190558 -0.042486 0.255662 -0.050958 -0.035464 20 O -0.042486 8.190560 0.255650 -0.050962 -0.035462 21 C 0.255662 0.255650 4.669075 0.360622 0.366229 22 H -0.050958 -0.050962 0.360622 0.665567 -0.072744 23 H -0.035464 -0.035462 0.366229 -0.072744 0.618263 Mulliken charges: 1 1 C 0.074763 2 C -0.149446 3 C -0.149474 4 C 0.074770 5 H 0.168149 6 H 0.168158 7 C -0.110648 8 H 0.115828 9 C -0.110657 10 H 0.115827 11 H 0.122807 12 H 0.122811 13 C -0.285516 14 H 0.146384 15 H 0.146526 16 C -0.285533 17 H 0.146383 18 H 0.146535 19 O -0.473953 20 O -0.473942 21 C 0.199140 22 H 0.140546 23 H 0.150543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242912 2 C -0.026634 3 C -0.026667 4 C 0.242928 7 C 0.005179 9 C 0.005170 13 C 0.007394 16 C 0.007384 19 O -0.473953 20 O -0.473942 21 C 0.490228 APT charges: 1 1 C 0.345824 2 C 0.123516 3 C 0.123544 4 C 0.345787 5 H 0.008120 6 H 0.008140 7 C -0.099173 8 H 0.001914 9 C -0.099219 10 H 0.001913 11 H -0.027097 12 H -0.027087 13 C 0.068966 14 H -0.041901 15 H -0.021319 16 C 0.068950 17 H -0.041894 18 H -0.021309 19 O -0.678521 20 O -0.678537 21 C 0.788382 22 H -0.070692 23 H -0.078305 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.353944 2 C 0.096429 3 C 0.096447 4 C 0.353927 7 C -0.097259 9 C -0.097306 13 C 0.005746 16 C 0.005747 19 O -0.678521 20 O -0.678537 21 C 0.639385 Electronic spatial extent (au): = 1462.8987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2908 Y= 0.0001 Z= -0.2502 Tot= 0.3836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0632 YY= -66.2577 ZZ= -61.0970 XY= 0.0005 XZ= 2.5916 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5906 YY= -1.7851 ZZ= 3.3756 XY= 0.0005 XZ= 2.5916 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3334 YYY= -0.0006 ZZZ= -4.5923 XYY= -4.5853 XXY= 0.0014 XXZ= 2.3267 XZZ= 4.2922 YZZ= 0.0007 YYZ= -4.6291 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3521 YYYY= -454.0212 ZZZZ= -400.8401 XXXY= 0.0037 XXXZ= 25.2383 YYYX= 0.0006 YYYZ= 0.0002 ZZZX= -1.4226 ZZZY= -0.0014 XXYY= -270.3082 XXZZ= -230.4604 YYZZ= -137.0212 XXYZ= -0.0003 YYXZ= 2.4741 ZZXY= 0.0002 N-N= 6.505288086465D+02 E-N=-2.466026029469D+03 KE= 4.958566396340D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176831 29.026211 2 O -19.176826 29.026292 3 O -10.292287 15.888378 4 O -10.238599 15.880972 5 O -10.238017 15.892084 6 O -10.186441 15.890005 7 O -10.186419 15.884510 8 O -10.180381 15.882766 9 O -10.180205 15.889178 10 O -10.169364 15.876086 11 O -10.168862 15.885790 12 O -1.107168 2.296506 13 O -1.013193 2.785725 14 O -0.829087 1.400532 15 O -0.765905 1.721664 16 O -0.733696 1.473749 17 O -0.728680 1.513928 18 O -0.643752 1.895241 19 O -0.614528 1.756478 20 O -0.603991 1.457271 21 O -0.584678 1.408528 22 O -0.532371 1.336022 23 O -0.511539 1.178885 24 O -0.494179 0.996078 25 O -0.470198 1.352461 26 O -0.446704 1.573945 27 O -0.443556 1.141904 28 O -0.441032 1.574842 29 O -0.405578 1.357430 30 O -0.397905 1.212948 31 O -0.389639 1.718860 32 O -0.384149 1.292348 33 O -0.373288 1.575453 34 O -0.355254 2.366041 35 O -0.348815 1.413784 36 O -0.328587 1.797235 37 O -0.319429 1.470023 38 O -0.317080 1.391345 39 O -0.286259 1.368544 40 O -0.198012 1.279563 41 O -0.185595 1.798715 42 V -0.006982 1.479568 43 V 0.010177 1.673766 44 V 0.083778 0.940052 45 V 0.112325 0.984442 46 V 0.119132 1.769692 47 V 0.122469 1.843293 48 V 0.123152 0.999930 49 V 0.135172 1.073368 50 V 0.144242 1.535375 51 V 0.145256 1.041171 52 V 0.163954 1.653556 53 V 0.171438 1.388158 54 V 0.177637 1.367930 55 V 0.192712 1.270978 56 V 0.197780 2.353835 57 V 0.202997 1.219571 58 V 0.228887 1.314051 59 V 0.236105 1.143535 60 V 0.242713 1.412601 61 V 0.249103 1.439849 62 V 0.304388 1.683478 63 V 0.313618 1.479597 64 V 0.326617 1.752236 65 V 0.370121 2.525663 66 V 0.432147 1.929491 67 V 0.473987 1.814365 68 V 0.477953 1.842626 69 V 0.491411 1.616014 70 V 0.508297 2.035971 71 V 0.523156 2.095863 72 V 0.546528 2.522514 73 V 0.547857 1.755699 74 V 0.548666 2.108294 75 V 0.568908 2.371717 76 V 0.579341 2.171904 77 V 0.607429 2.323720 78 V 0.613345 1.950960 79 V 0.618219 1.942390 80 V 0.636292 2.359000 81 V 0.663090 2.521701 82 V 0.678618 2.531970 83 V 0.712838 2.399599 84 V 0.722931 2.418548 85 V 0.740941 2.512581 86 V 0.751912 2.579533 87 V 0.775367 2.174793 88 V 0.795743 2.393434 89 V 0.798761 2.614843 90 V 0.810722 2.532960 91 V 0.828462 2.500797 92 V 0.842085 2.285918 93 V 0.854431 2.766117 94 V 0.864510 2.706288 95 V 0.880594 2.596999 96 V 0.884444 2.489193 97 V 0.885195 2.711144 98 V 0.887084 2.868204 99 V 0.898061 2.577267 100 V 0.913863 2.700575 101 V 0.937164 2.656432 102 V 0.940306 2.589461 103 V 0.951225 2.714487 104 V 1.007948 2.256342 105 V 1.014382 2.336584 106 V 1.022945 2.836058 107 V 1.027231 2.464650 108 V 1.092076 3.076207 109 V 1.099185 2.654942 110 V 1.114136 2.823134 111 V 1.149145 2.615945 112 V 1.151888 2.999748 113 V 1.189430 2.470741 114 V 1.204074 2.548166 115 V 1.251300 2.394784 116 V 1.264387 2.522637 117 V 1.367208 2.620120 118 V 1.370462 2.851659 119 V 1.398313 2.557401 120 V 1.427028 2.655242 121 V 1.432162 2.569765 122 V 1.438597 2.643793 123 V 1.475717 2.604490 124 V 1.492007 2.727322 125 V 1.526445 2.731835 126 V 1.585322 2.729160 127 V 1.639999 2.848114 128 V 1.661132 2.867954 129 V 1.720452 2.847054 130 V 1.723448 2.956718 131 V 1.758374 2.889858 132 V 1.770871 3.084069 133 V 1.794198 3.089690 134 V 1.859965 3.080245 135 V 1.877764 3.222977 136 V 1.885306 3.368975 137 V 1.908438 3.244010 138 V 1.935600 3.247663 139 V 1.958237 3.419169 140 V 1.976531 3.549490 141 V 1.978385 3.696600 142 V 1.980997 3.554719 143 V 2.000536 3.502239 144 V 2.019348 3.667052 145 V 2.041684 3.521117 146 V 2.088885 3.490808 147 V 2.120231 3.689738 148 V 2.140826 3.517947 149 V 2.160164 3.640534 150 V 2.230145 3.506062 151 V 2.254874 3.549680 152 V 2.262007 3.557674 153 V 2.279931 3.600160 154 V 2.291927 3.680844 155 V 2.309593 3.816820 156 V 2.318553 3.601955 157 V 2.371132 3.779068 158 V 2.401488 3.844905 159 V 2.434331 3.875018 160 V 2.448077 3.771437 161 V 2.451442 3.854145 162 V 2.484092 3.927526 163 V 2.522215 3.909274 164 V 2.545363 4.007281 165 V 2.598871 4.362499 166 V 2.627395 4.427868 167 V 2.645170 4.262163 168 V 2.675674 4.223190 169 V 2.692944 4.304433 170 V 2.694414 4.369048 171 V 2.736157 4.291564 172 V 2.765917 4.303013 173 V 2.803834 4.577641 174 V 2.866829 4.485788 175 V 2.879974 4.651938 176 V 2.944557 4.768121 177 V 3.105731 4.916646 178 V 3.131161 4.838606 179 V 4.006196 10.862356 180 V 4.105720 10.794541 181 V 4.127664 10.147712 182 V 4.252042 10.394557 183 V 4.268099 10.250463 184 V 4.362048 10.479209 185 V 4.370183 10.258792 186 V 4.448584 10.340633 187 V 4.489358 10.367804 188 V 4.649609 10.705281 189 V 4.874476 11.552406 Total kinetic energy from orbitals= 4.958566396340D+02 Exact polarizability: 121.188 0.001 96.577 6.400 0.000 86.094 Approx polarizability: 204.023 0.003 180.116 8.208 0.000 127.245 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8565 -6.6334 -0.0004 -0.0002 0.0006 1.5465 Low frequencies --- 12.5608 98.5178 123.2114 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6262203 5.1139299 9.0171986 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.8565 98.5133 123.2082 Red. masses -- 6.9495 4.2690 2.4729 Frc consts -- 1.1452 0.0244 0.0221 IR Inten -- 0.4128 0.0098 10.1101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 0.10 0.20 -0.05 -0.06 -0.06 0.00 0.00 -0.02 2 6 0.33 -0.08 -0.14 0.19 -0.06 0.01 0.01 0.00 0.03 3 6 0.33 0.08 -0.14 -0.19 -0.06 -0.01 0.01 0.00 0.03 4 6 -0.28 -0.10 0.20 0.05 -0.06 0.06 0.00 0.00 -0.02 5 1 0.23 -0.15 -0.19 -0.07 -0.18 -0.15 -0.04 0.00 -0.01 6 1 0.23 0.15 -0.19 0.07 -0.18 0.15 -0.04 0.00 -0.01 7 6 0.01 -0.06 -0.03 0.08 0.09 0.02 0.02 0.00 0.02 8 1 -0.16 0.01 0.14 0.14 0.17 0.03 0.03 0.00 0.01 9 6 0.01 0.06 -0.03 -0.08 0.09 -0.02 0.02 0.00 0.02 10 1 -0.16 -0.01 0.14 -0.14 0.17 -0.03 0.03 0.00 0.01 11 1 0.16 0.06 -0.05 -0.31 -0.06 -0.07 0.02 0.00 0.03 12 1 0.16 -0.06 -0.05 0.31 -0.06 0.07 0.02 0.00 0.03 13 6 0.00 0.00 0.02 -0.07 -0.15 -0.02 -0.03 0.00 0.04 14 1 -0.11 -0.02 -0.11 -0.07 -0.10 0.02 -0.06 0.01 0.02 15 1 -0.03 0.01 0.14 -0.09 -0.24 -0.08 -0.04 -0.01 0.08 16 6 0.00 0.00 0.02 0.07 -0.15 0.02 -0.03 0.00 0.04 17 1 -0.11 0.02 -0.10 0.07 -0.10 -0.02 -0.06 -0.01 0.02 18 1 -0.03 -0.01 0.14 0.09 -0.24 0.08 -0.04 0.01 0.08 19 8 -0.03 0.02 -0.03 0.03 0.08 0.15 0.09 0.01 -0.13 20 8 -0.03 -0.02 -0.03 -0.03 0.08 -0.15 0.09 -0.01 -0.13 21 6 -0.04 0.00 -0.01 0.00 0.18 0.00 -0.18 0.00 0.15 22 1 -0.04 0.00 -0.01 0.00 0.30 0.00 -0.67 0.00 0.06 23 1 -0.04 0.00 -0.01 0.00 0.18 0.00 -0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.1197 172.9846 200.0704 Red. masses -- 4.5205 4.0341 1.8490 Frc consts -- 0.0486 0.0711 0.0436 IR Inten -- 0.0263 0.4403 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 2 6 0.21 -0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 0.01 3 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 4 6 0.06 0.07 -0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 5 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 6 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 7 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 8 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 9 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 10 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 11 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 12 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 0.03 0.01 0.02 13 6 0.03 0.01 0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 14 1 0.20 0.04 0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 15 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 16 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 17 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 18 1 -0.10 0.05 0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 19 8 0.08 0.02 -0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 20 8 -0.08 0.02 0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 21 6 0.00 -0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 22 1 0.00 -0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 23 1 0.00 0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.2779 278.3834 369.6532 Red. masses -- 6.9554 4.5426 3.0234 Frc consts -- 0.2445 0.2074 0.2434 IR Inten -- 0.3914 0.2548 0.6319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 -0.12 0.00 0.16 2 6 -0.06 0.10 0.08 0.05 0.01 0.10 -0.12 0.01 0.04 3 6 0.06 0.10 -0.08 0.05 -0.01 0.10 -0.12 -0.01 0.04 4 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 -0.12 0.00 0.16 5 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 -0.18 -0.01 0.17 6 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 -0.18 0.01 0.17 7 6 -0.02 0.12 0.03 0.25 0.00 -0.08 0.04 0.00 -0.12 8 1 -0.02 0.14 0.05 0.46 0.00 -0.23 0.15 0.02 -0.18 9 6 0.02 0.12 -0.03 0.25 0.00 -0.08 0.04 0.00 -0.12 10 1 0.02 0.14 -0.05 0.46 0.00 -0.23 0.15 -0.02 -0.18 11 1 0.00 0.09 -0.06 0.08 -0.01 0.12 -0.20 -0.03 0.08 12 1 0.00 0.09 0.06 0.08 0.01 0.12 -0.20 0.03 0.08 13 6 0.04 0.08 -0.05 0.00 0.00 0.11 0.13 0.00 -0.04 14 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 0.32 0.00 0.15 15 1 0.05 0.10 -0.06 -0.01 0.00 0.14 0.19 -0.01 -0.28 16 6 -0.04 0.08 0.05 0.00 0.00 0.11 0.13 0.00 -0.04 17 1 -0.05 0.00 0.07 -0.02 0.01 0.09 0.32 0.00 0.15 18 1 -0.05 0.10 0.06 -0.01 0.00 0.14 0.19 0.01 -0.28 19 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 0.03 0.01 -0.03 20 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 0.03 -0.01 -0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 -0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 -0.13 0.01 0.00 0.07 10 11 12 A A A Frequencies -- 507.7975 539.4683 592.9075 Red. masses -- 4.7172 4.0285 3.8946 Frc consts -- 0.7167 0.6908 0.8066 IR Inten -- 6.5669 0.8394 0.0382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 -0.18 2 6 0.11 -0.05 -0.02 0.02 -0.03 0.14 0.10 -0.04 0.01 3 6 -0.11 -0.05 0.02 -0.02 -0.03 -0.14 -0.11 -0.03 -0.01 4 6 0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 5 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 0.24 -0.04 -0.23 6 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 -0.24 -0.04 0.23 7 6 -0.14 -0.04 0.20 0.21 -0.14 0.00 -0.04 -0.07 0.16 8 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 -0.18 0.04 0.33 9 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 0.04 -0.06 -0.16 10 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 0.18 0.04 -0.33 11 1 0.03 -0.03 0.06 0.01 -0.05 0.10 0.05 -0.02 0.02 12 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 -0.05 -0.02 -0.02 13 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 -0.01 0.06 -0.04 14 1 0.10 0.10 0.06 -0.09 0.09 -0.25 0.17 0.03 0.11 15 1 0.02 0.10 -0.17 -0.08 0.09 -0.12 0.05 0.08 -0.25 16 6 0.02 0.11 0.05 0.03 0.15 0.16 0.01 0.06 0.04 17 1 -0.10 0.10 -0.06 0.09 0.09 0.25 -0.17 0.03 -0.11 18 1 -0.02 0.10 0.17 0.08 0.09 0.12 -0.05 0.08 0.25 19 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 0.05 0.03 -0.06 20 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 -0.05 0.03 0.06 21 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 23 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6450 707.4141 745.7567 Red. masses -- 5.4322 1.2351 5.6449 Frc consts -- 1.1355 0.3642 1.8497 IR Inten -- 0.8927 31.6119 1.8696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 2 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 3 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 4 6 -0.05 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 5 1 -0.20 0.00 0.14 -0.26 0.06 0.19 0.14 0.22 0.04 6 1 -0.20 0.00 0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 7 6 0.14 0.03 0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 8 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 9 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 10 1 0.03 0.21 0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 11 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 12 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 13 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 14 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 15 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 16 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 17 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 18 1 -0.09 -0.04 0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 19 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 20 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 21 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 22 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 23 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 16 17 18 A A A Frequencies -- 782.9284 812.0021 834.9516 Red. masses -- 1.2028 1.8127 1.4816 Frc consts -- 0.4344 0.7042 0.6085 IR Inten -- 8.7091 0.0037 19.2739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 -0.08 0.06 -0.05 2 6 -0.02 0.05 0.00 0.02 0.06 -0.01 -0.02 -0.02 0.01 3 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 0.02 -0.02 -0.01 4 6 -0.01 -0.02 0.00 0.08 0.07 0.02 0.08 0.06 0.05 5 1 0.37 -0.21 -0.32 0.18 -0.05 -0.21 0.36 -0.21 -0.42 6 1 0.36 0.21 -0.32 -0.18 -0.05 0.21 -0.36 -0.21 0.42 7 6 -0.03 0.00 0.03 0.10 -0.04 -0.02 -0.06 0.01 0.00 8 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 0.14 -0.04 -0.18 9 6 -0.03 0.00 0.03 -0.10 -0.04 0.02 0.06 0.01 0.00 10 1 0.22 0.09 -0.21 0.15 0.00 -0.17 -0.14 -0.04 0.18 11 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 -0.17 -0.05 0.10 12 1 0.06 0.03 -0.08 -0.47 0.14 0.25 0.17 -0.05 -0.10 13 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 0.02 0.01 -0.06 14 1 0.15 -0.12 0.15 0.06 -0.03 0.11 -0.07 -0.02 -0.15 15 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 -0.03 -0.02 0.05 16 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 -0.02 0.01 0.06 17 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 0.07 -0.02 0.15 18 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 0.03 -0.01 -0.05 19 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 -0.01 -0.01 20 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 -0.01 0.01 21 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 22 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 23 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 19 20 21 A A A Frequencies -- 840.1409 855.6404 875.8286 Red. masses -- 2.2476 1.4304 3.2595 Frc consts -- 0.9347 0.6170 1.4731 IR Inten -- 0.0202 0.2023 20.3693 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 2 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 3 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 4 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 5 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 6 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 7 6 0.05 -0.01 0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 8 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 9 6 0.05 0.01 0.05 -0.02 0.01 0.04 0.04 0.02 -0.03 10 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 11 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 12 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 13 6 -0.11 0.14 -0.10 0.05 0.06 -0.08 0.02 0.01 0.01 14 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 15 1 0.08 0.41 -0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 16 6 -0.11 -0.14 -0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 17 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 18 1 0.08 -0.41 -0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 21 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.8013 948.6873 961.8632 Red. masses -- 2.2213 3.1664 1.2944 Frc consts -- 1.1193 1.6791 0.7056 IR Inten -- 0.6116 48.4223 1.5860 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 2 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 3 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 4 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 5 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 6 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 7 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 8 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.24 0.10 0.20 9 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 10 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.25 -0.10 0.20 11 1 -0.05 0.11 0.25 0.06 -0.02 -0.08 0.50 0.07 -0.15 12 1 0.05 0.11 -0.25 -0.06 -0.02 0.08 0.50 -0.07 -0.15 13 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 14 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 15 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 16 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 17 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 18 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 19 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 20 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 21 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 22 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 23 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.5066 1007.0916 1012.0894 Red. masses -- 1.7862 5.4110 1.7599 Frc consts -- 0.9750 3.2334 1.0621 IR Inten -- 12.9678 19.7032 7.3904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.21 -0.06 0.18 -0.02 0.02 0.01 2 6 0.01 0.10 -0.02 0.02 -0.03 -0.04 -0.05 0.09 0.04 3 6 -0.01 0.10 0.02 0.02 0.03 -0.04 0.05 0.09 -0.04 4 6 0.01 -0.01 -0.01 0.21 0.06 0.18 0.02 0.02 -0.01 5 1 -0.07 -0.04 0.01 0.15 -0.24 0.08 0.08 -0.01 -0.05 6 1 0.07 -0.04 -0.01 0.15 0.24 0.08 -0.08 -0.01 0.05 7 6 -0.03 -0.04 0.12 0.00 -0.01 0.03 0.08 -0.06 0.05 8 1 0.51 -0.13 -0.33 0.09 -0.01 -0.04 -0.15 0.02 0.27 9 6 0.03 -0.04 -0.12 0.00 0.01 0.03 -0.08 -0.06 -0.05 10 1 -0.51 -0.13 0.33 0.09 0.01 -0.04 0.15 0.02 -0.27 11 1 0.13 0.11 0.01 -0.23 0.00 0.02 -0.49 0.00 0.33 12 1 -0.13 0.11 -0.01 -0.23 0.00 0.02 0.49 0.00 -0.33 13 6 -0.02 -0.04 0.06 -0.01 -0.02 0.01 0.02 -0.03 0.08 14 1 0.06 -0.08 0.12 0.04 -0.12 0.00 0.01 -0.05 0.06 15 1 0.02 -0.06 -0.09 0.02 0.04 0.00 0.04 -0.01 0.05 16 6 0.02 -0.04 -0.06 -0.01 0.02 0.01 -0.02 -0.03 -0.08 17 1 -0.06 -0.08 -0.12 0.04 0.12 0.00 -0.01 -0.05 -0.06 18 1 -0.02 -0.06 0.09 0.02 -0.04 0.00 -0.04 -0.01 -0.05 19 8 0.00 0.02 0.00 -0.05 0.16 -0.02 -0.01 -0.01 0.00 20 8 0.00 0.02 0.00 -0.05 -0.16 -0.02 0.01 -0.01 0.00 21 6 0.00 -0.03 0.00 -0.27 0.00 -0.27 0.00 0.02 0.00 22 1 0.00 -0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 23 1 0.00 -0.06 0.00 -0.27 0.00 -0.26 0.00 0.02 0.00 28 29 30 A A A Frequencies -- 1022.2142 1053.6333 1071.1294 Red. masses -- 2.7688 1.9941 2.0402 Frc consts -- 1.7046 1.3043 1.3791 IR Inten -- 5.2036 5.9445 96.9118 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.03 -0.01 0.03 -0.04 0.11 -0.03 2 6 0.05 0.13 -0.02 0.07 0.04 -0.05 -0.03 0.00 0.04 3 6 0.05 -0.13 -0.02 -0.07 0.04 0.05 -0.03 0.00 0.04 4 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 -0.04 -0.11 -0.03 5 1 -0.01 0.13 0.09 0.06 0.00 0.03 0.29 0.50 0.16 6 1 -0.01 -0.13 0.09 -0.06 0.00 -0.03 0.29 -0.50 0.16 7 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 0.01 -0.03 0.00 8 1 0.03 0.07 -0.21 0.00 -0.01 0.08 -0.05 -0.08 0.01 9 6 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 0.01 0.03 0.00 10 1 0.03 -0.07 -0.21 0.00 -0.01 -0.08 -0.05 0.08 0.01 11 1 0.15 -0.17 0.33 0.13 0.07 -0.06 0.14 0.03 -0.08 12 1 0.15 0.17 0.33 -0.13 0.07 0.06 0.14 -0.03 -0.08 13 6 0.03 0.15 0.06 0.17 -0.01 -0.01 -0.01 -0.01 -0.02 14 1 0.03 0.17 0.06 -0.25 0.05 -0.38 0.00 0.12 0.05 15 1 0.05 0.32 0.23 -0.02 -0.13 0.44 -0.03 -0.10 -0.06 16 6 0.03 -0.15 0.06 -0.17 -0.01 0.01 -0.01 0.01 -0.02 17 1 0.03 -0.17 0.06 0.25 0.05 0.38 0.00 -0.12 0.05 18 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 -0.03 0.10 -0.06 19 8 0.01 0.00 0.01 0.02 0.01 0.01 0.08 0.00 0.06 20 8 0.01 0.00 0.01 -0.02 0.01 -0.01 0.08 0.00 0.06 21 6 -0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 -0.13 22 1 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.09 0.00 -0.11 23 1 -0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.3517 1111.4450 1158.1993 Red. masses -- 3.1544 1.7231 1.4831 Frc consts -- 2.2299 1.2541 1.1722 IR Inten -- 0.6422 0.6269 6.9806 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.21 -0.01 0.01 0.00 -0.02 -0.01 -0.01 2 6 -0.02 -0.01 0.02 0.04 0.01 0.06 0.00 0.00 0.00 3 6 0.02 -0.01 -0.02 0.04 -0.01 0.06 0.00 0.00 0.00 4 6 -0.13 0.00 -0.21 -0.01 -0.01 0.00 -0.02 0.01 -0.01 5 1 0.58 -0.12 -0.04 0.03 0.03 0.00 -0.02 -0.01 -0.01 6 1 -0.58 -0.12 0.04 0.03 -0.03 0.00 -0.02 0.01 -0.01 7 6 -0.02 0.01 -0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 8 1 0.01 0.01 -0.02 0.13 0.47 0.10 0.01 0.02 0.01 9 6 0.02 0.01 0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 10 1 -0.01 0.01 0.02 0.13 -0.47 0.10 0.01 -0.02 0.01 11 1 -0.04 -0.03 0.01 0.10 -0.03 0.31 -0.02 0.00 -0.02 12 1 0.04 -0.03 -0.01 0.10 0.03 0.31 -0.02 0.00 -0.02 13 6 -0.04 0.00 0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 14 1 0.05 -0.01 0.08 -0.03 -0.24 -0.11 -0.01 -0.03 -0.02 15 1 0.01 0.05 -0.09 -0.01 -0.16 -0.12 0.01 0.03 0.02 16 6 0.04 0.00 -0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 17 1 -0.05 -0.01 -0.08 -0.03 0.24 -0.11 -0.01 0.03 -0.02 18 1 -0.01 0.05 0.09 -0.01 0.16 -0.12 0.01 -0.03 0.02 19 8 0.10 0.04 0.10 0.01 0.00 0.00 -0.02 0.01 0.05 20 8 -0.10 0.04 -0.10 0.01 0.00 0.00 -0.02 -0.01 0.05 21 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 0.12 0.00 -0.14 22 1 0.00 0.19 0.00 -0.01 0.00 -0.01 -0.61 0.00 -0.29 23 1 0.00 0.16 0.00 -0.01 0.00 -0.01 0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1184.5414 1184.7854 1206.2038 Red. masses -- 1.1409 1.1724 1.8400 Frc consts -- 0.9432 0.9696 1.5773 IR Inten -- 47.0423 0.0061 208.1881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 2 6 -0.02 0.00 -0.01 0.04 0.04 0.05 -0.01 -0.01 0.00 3 6 -0.02 0.00 -0.01 -0.04 0.04 -0.05 -0.01 0.01 0.00 4 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 5 1 0.00 -0.03 -0.05 0.00 0.00 0.01 -0.31 -0.31 -0.18 6 1 0.00 0.03 -0.05 0.00 0.00 0.00 -0.31 0.31 -0.18 7 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 0.00 -0.01 0.00 8 1 0.17 0.37 0.15 -0.17 -0.36 -0.15 -0.10 -0.23 -0.09 9 6 0.01 -0.02 0.01 0.02 -0.03 0.02 0.00 0.01 0.00 10 1 0.17 -0.38 0.16 0.16 -0.35 0.14 -0.10 0.23 -0.09 11 1 -0.19 0.02 -0.37 -0.29 0.05 -0.45 0.10 0.00 0.18 12 1 -0.18 -0.02 -0.36 0.30 0.05 0.46 0.10 0.00 0.18 13 6 0.01 0.02 0.00 0.01 0.01 0.01 0.02 0.00 0.01 14 1 -0.02 -0.02 -0.05 0.01 0.10 0.05 -0.07 -0.27 -0.20 15 1 0.06 0.29 0.19 0.01 0.06 0.04 0.02 0.01 0.02 16 6 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 17 1 -0.02 0.03 -0.05 -0.01 0.10 -0.05 -0.07 0.27 -0.20 18 1 0.06 -0.28 0.19 -0.01 0.06 -0.04 0.02 -0.01 0.02 19 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 0.08 20 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 0.08 21 6 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 0.05 0.00 0.01 0.00 0.02 0.00 0.03 0.00 -0.03 23 1 -0.04 0.00 -0.06 0.00 -0.02 0.00 -0.09 0.00 -0.09 37 38 39 A A A Frequencies -- 1208.1612 1236.3005 1298.8821 Red. masses -- 1.0528 1.1808 1.0917 Frc consts -- 0.9054 1.0633 1.0852 IR Inten -- 0.0169 22.3513 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 5 1 -0.02 -0.03 -0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 6 1 0.02 -0.03 0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 8 1 0.00 -0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 10 1 0.00 -0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 11 1 -0.01 0.00 -0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 12 1 0.01 0.00 0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 13 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 14 1 0.00 0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 15 1 0.00 -0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 16 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 17 1 0.00 0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 18 1 0.00 -0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 19 8 -0.02 0.01 0.02 0.03 0.01 0.03 0.00 0.00 0.00 20 8 0.02 0.01 -0.02 0.03 -0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 23 1 0.00 0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2830 1318.6965 1371.3510 Red. masses -- 1.2656 1.9464 1.3133 Frc consts -- 1.2743 1.9942 1.4551 IR Inten -- 0.0002 6.0247 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.05 0.02 -0.10 0.02 0.01 0.03 3 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 -0.02 0.01 -0.03 4 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 5 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 6 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.05 0.05 0.05 0.02 0.04 0.02 8 1 0.01 0.01 0.00 0.09 0.14 0.09 -0.11 -0.24 -0.09 9 6 0.00 0.00 0.00 0.05 -0.05 0.05 -0.02 0.04 -0.02 10 1 -0.01 0.01 0.00 0.09 -0.14 0.09 0.11 -0.24 0.09 11 1 0.00 0.00 0.00 0.02 -0.02 -0.02 0.17 0.01 0.28 12 1 0.00 0.00 0.00 0.02 0.02 -0.02 -0.17 0.01 -0.28 13 6 0.00 0.00 -0.01 0.01 0.12 0.08 -0.02 -0.08 -0.06 14 1 0.01 0.05 0.03 -0.07 -0.23 -0.17 0.08 0.24 0.18 15 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 0.06 0.36 0.27 16 6 0.00 0.00 0.01 0.01 -0.12 0.08 0.02 -0.08 0.06 17 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 -0.08 0.24 -0.18 18 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 -0.06 0.36 -0.27 19 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 0.03 0.00 43 44 45 A A A Frequencies -- 1403.4361 1453.7733 1464.5317 Red. masses -- 1.5891 2.5662 1.3329 Frc consts -- 1.8441 3.1955 1.6844 IR Inten -- 2.7737 81.0866 4.2208 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 2 6 0.04 -0.04 0.09 0.02 0.05 0.08 0.00 0.00 0.00 3 6 -0.04 -0.04 -0.09 0.02 -0.05 0.08 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 5 1 0.01 0.00 -0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 6 1 -0.01 0.00 0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 7 6 0.01 0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 8 1 -0.20 -0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 9 6 -0.01 0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 10 1 0.20 -0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 11 1 0.21 -0.05 0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 12 1 -0.21 -0.05 -0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 13 6 0.03 0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 14 1 -0.07 -0.16 -0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 15 1 -0.01 -0.24 -0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 16 6 -0.03 0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 17 1 0.07 -0.16 0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 18 1 0.01 -0.24 0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 19 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 20 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 21 6 0.00 0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 22 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 23 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 46 47 48 A A A Frequencies -- 1482.8117 1521.1417 1540.2676 Red. masses -- 1.9114 1.1015 1.2955 Frc consts -- 2.4761 1.5017 1.8108 IR Inten -- 17.0174 1.3326 6.1977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 2 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 3 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 4 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 5 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 6 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 7 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 8 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 9 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 10 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 11 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 12 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 13 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 14 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 15 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 16 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 17 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 18 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 22 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 23 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 49 50 51 A A A Frequencies -- 1559.5907 1583.0077 1601.7094 Red. masses -- 2.9913 1.0960 3.6474 Frc consts -- 4.2868 1.6183 5.5131 IR Inten -- 8.0557 7.1216 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 0.08 0.17 3 6 -0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 4 6 0.00 -0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.09 -0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 6 1 -0.09 0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 7 6 0.07 0.22 0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 8 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 0.45 0.04 9 6 0.07 -0.22 0.05 0.00 0.00 0.00 0.16 -0.12 0.16 10 1 -0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 11 1 -0.06 0.09 -0.02 0.00 0.00 0.00 0.14 0.10 0.25 12 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 13 6 -0.01 -0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 0.03 14 1 0.28 -0.08 0.22 -0.04 0.03 -0.03 0.11 -0.06 0.09 15 1 -0.14 -0.07 0.37 0.03 0.04 -0.03 -0.04 -0.01 0.23 16 6 -0.01 0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 17 1 0.28 0.08 0.22 -0.04 -0.03 -0.03 -0.11 -0.06 -0.09 18 1 -0.14 0.07 0.37 0.03 -0.04 -0.03 0.04 -0.01 -0.23 19 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 -0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 23 1 0.00 0.00 -0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4121 3021.0435 3036.3268 Red. masses -- 1.0736 1.0553 1.0695 Frc consts -- 5.7594 5.6746 5.8094 IR Inten -- 20.5858 106.6668 72.4748 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 6 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 14 1 -0.46 -0.22 0.47 -0.02 -0.01 0.01 0.45 0.21 -0.45 15 1 0.12 -0.04 0.02 0.04 -0.01 0.01 -0.19 0.07 -0.04 16 6 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 17 1 0.46 -0.22 -0.47 -0.02 0.01 0.01 0.45 -0.21 -0.45 18 1 -0.12 -0.04 -0.02 0.04 0.01 0.01 -0.19 -0.07 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 0.00 -0.82 0.01 0.00 -0.05 23 1 0.00 0.00 0.00 -0.52 0.00 0.11 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.3329 3068.9767 3087.2531 Red. masses -- 1.1153 1.0901 1.0936 Frc consts -- 6.1584 6.0490 6.1414 IR Inten -- 86.4807 7.6535 35.8862 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 12 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 13 6 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.06 0.02 0.00 14 1 0.00 0.00 0.00 0.07 0.04 -0.08 0.12 0.07 -0.14 15 1 -0.06 0.02 -0.02 0.62 -0.24 0.18 0.60 -0.24 0.18 16 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.06 -0.02 0.00 17 1 0.00 0.00 0.00 -0.07 0.04 0.09 0.12 -0.07 -0.14 18 1 -0.06 -0.02 -0.02 -0.62 -0.25 -0.18 0.60 0.24 0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 0.09 23 1 -0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 58 59 60 A A A Frequencies -- 3153.4923 3159.2610 3171.8861 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.8977 5.8036 49.5727 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 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 8 1 0.25 -0.25 0.35 -0.15 0.15 -0.21 -0.25 0.25 -0.36 9 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 10 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 0.25 0.25 0.36 11 1 -0.05 0.50 0.04 -0.07 0.63 0.06 -0.05 0.49 0.04 12 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 0.05 0.49 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 15 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 18 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8037 3290.8749 3307.6117 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7637 0.0870 1.5906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 2 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 5 1 0.00 0.00 0.00 0.18 -0.43 0.53 0.18 -0.43 0.53 6 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 0.18 0.43 0.53 7 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.895121782.079951902.37209 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00000 Z -0.01599 0.00000 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.90999 1.01272 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509187.2 (Joules/Mol) 121.69866 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.27 194.41 248.89 287.86 (Kelvin) 351.46 400.53 531.85 730.61 776.17 853.06 857.00 1017.81 1072.98 1126.46 1168.29 1201.31 1208.77 1231.07 1260.12 1330.58 1364.95 1383.90 1384.83 1448.98 1456.17 1470.74 1515.94 1541.11 1575.96 1599.12 1666.39 1704.29 1704.64 1735.46 1738.27 1778.76 1868.80 1880.89 1897.31 1973.07 2019.23 2091.65 2107.13 2133.43 2188.58 2216.10 2243.90 2277.59 2304.50 4341.38 4346.60 4368.59 4404.57 4415.57 4441.86 4537.17 4545.47 4563.63 4583.66 4734.83 4758.91 Zero-point correction= 0.193939 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159503 Sum of electronic and zero-point Energies= -500.294730 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329166 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.599 94.080 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.562 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.430235D-73 -73.366295 -168.932136 Total V=0 0.690778D+16 15.839338 36.471424 Vib (Bot) 0.910912D-87 -87.040524 -200.418212 Vib (Bot) 1 0.208384D+01 0.318865 0.734214 Vib (Bot) 2 0.165739D+01 0.219424 0.505243 Vib (Bot) 3 0.150680D+01 0.178057 0.409990 Vib (Bot) 4 0.116385D+01 0.065897 0.151734 Vib (Bot) 5 0.996599D+00 -0.001479 -0.003406 Vib (Bot) 6 0.801120D+00 -0.096303 -0.221745 Vib (Bot) 7 0.691224D+00 -0.160381 -0.369291 Vib (Bot) 8 0.492630D+00 -0.307479 -0.707997 Vib (Bot) 9 0.321412D+00 -0.492938 -1.135031 Vib (Bot) 10 0.293835D+00 -0.531897 -1.224737 Vib (Bot) 11 0.253679D+00 -0.595716 -1.371687 Vib (Bot) 12 0.251808D+00 -0.598930 -1.379088 Vib (V=0) 0.146255D+03 2.165109 4.985349 Vib (V=0) 1 0.264299D+01 0.422096 0.971911 Vib (V=0) 2 0.223117D+01 0.348532 0.802524 Vib (V=0) 3 0.208759D+01 0.319646 0.736012 Vib (V=0) 4 0.176671D+01 0.247165 0.569118 Vib (V=0) 5 0.161499D+01 0.208171 0.479331 Vib (V=0) 6 0.144435D+01 0.159672 0.367658 Vib (V=0) 7 0.135311D+01 0.131332 0.302403 Vib (V=0) 8 0.120191D+01 0.079874 0.183916 Vib (V=0) 9 0.109440D+01 0.039174 0.090202 Vib (V=0) 10 0.107995D+01 0.033403 0.076912 Vib (V=0) 11 0.106067D+01 0.025581 0.058902 Vib (V=0) 12 0.105983D+01 0.025235 0.058107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640692D+06 5.806650 13.370305 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012317 -0.000003988 0.000001038 2 6 0.000026897 0.000002995 -0.000004482 3 6 0.000010231 0.000000306 0.000002209 4 6 -0.000003426 -0.000003051 0.000005333 5 1 -0.000014596 0.000003966 0.000002883 6 1 -0.000001804 -0.000000306 -0.000001611 7 6 -0.000006325 0.000001415 -0.000008326 8 1 -0.000002263 -0.000000083 0.000001917 9 6 -0.000003038 -0.000003873 -0.000005617 10 1 -0.000001911 -0.000000823 0.000001764 11 1 0.000001378 0.000000484 0.000000278 12 1 -0.000004995 0.000001851 0.000003984 13 6 0.000003427 0.000006631 -0.000004475 14 1 0.000000832 0.000000863 0.000000632 15 1 -0.000002199 0.000008820 -0.000002481 16 6 0.000013318 -0.000008706 -0.000000748 17 1 0.000000437 -0.000001028 -0.000001484 18 1 -0.000008350 -0.000006180 -0.000003361 19 8 -0.000006493 -0.000001842 -0.000004836 20 8 0.000009136 0.000005962 -0.000003412 21 6 -0.000006715 -0.000000597 0.000003422 22 1 0.000008950 -0.000001188 0.000015223 23 1 -0.000000174 -0.000001627 0.000002149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026897 RMS 0.000006224 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017488 RMS 0.000003102 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 --- -0.03191 0.00087 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06812 0.07162 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16306 Eigenvalues --- 0.18367 0.18746 0.23371 0.24268 0.26917 Eigenvalues --- 0.27587 0.29670 0.30157 0.30786 0.32288 Eigenvalues --- 0.32447 0.32888 0.34624 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36577 0.38193 0.38370 Eigenvalues --- 0.41331 0.41740 0.43946 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D63 1 0.56545 0.56540 -0.16954 0.16952 0.14493 D21 D11 D13 R2 D50 1 -0.14491 -0.11834 0.11831 -0.11438 -0.11052 Angle between quadratic step and forces= 70.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009370 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37594 -0.00002 0.00000 -0.00004 -0.00004 4.37590 R2 2.62530 0.00000 0.00000 -0.00006 -0.00006 2.62525 R3 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R4 2.63217 0.00001 0.00000 0.00004 0.00004 2.63220 R5 2.62029 0.00001 0.00000 0.00000 0.00000 2.62029 R6 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R7 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R8 4.37570 -0.00001 0.00000 0.00019 0.00019 4.37589 R9 2.62032 0.00001 0.00000 -0.00002 -0.00002 2.62029 R10 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.86319 0.00000 0.00000 -0.00002 -0.00002 2.86316 R12 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.63222 0.00000 0.00000 -0.00002 -0.00002 2.63220 R14 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R15 2.66023 0.00000 0.00000 0.00004 0.00004 2.66027 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R18 2.07031 -0.00001 0.00000 -0.00002 -0.00002 2.07028 R19 2.94460 -0.00001 0.00000 -0.00006 -0.00006 2.94454 R20 4.44138 -0.00001 0.00000 -0.00021 -0.00021 4.44117 R21 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R22 2.07032 -0.00001 0.00000 -0.00003 -0.00003 2.07029 R23 4.44095 0.00000 0.00000 0.00022 0.00022 4.44117 R24 2.69177 0.00001 0.00000 0.00003 0.00003 2.69179 R25 2.69178 0.00001 0.00000 0.00002 0.00002 2.69179 R26 2.07614 0.00001 0.00000 0.00004 0.00004 2.07618 R27 2.07490 0.00000 0.00000 0.00001 0.00001 2.07491 A1 1.86426 0.00000 0.00000 0.00004 0.00004 1.86429 A2 1.54441 -0.00001 0.00000 -0.00028 -0.00028 1.54414 A3 1.86560 0.00000 0.00000 -0.00003 -0.00003 1.86557 A4 2.21843 0.00000 0.00000 0.00010 0.00010 2.21853 A5 1.90227 0.00000 0.00000 0.00000 0.00000 1.90228 A6 1.99446 0.00000 0.00000 0.00006 0.00006 1.99452 A7 1.72728 0.00000 0.00000 0.00005 0.00005 1.72734 A8 1.73912 0.00000 0.00000 0.00011 0.00011 1.73924 A9 1.63585 0.00000 0.00000 -0.00007 -0.00007 1.63578 A10 2.08083 0.00000 0.00000 -0.00001 -0.00001 2.08081 A11 2.09879 0.00000 0.00000 -0.00001 -0.00001 2.09878 A12 2.01646 0.00000 0.00000 -0.00002 -0.00002 2.01644 A13 1.72733 0.00000 0.00000 0.00000 0.00000 1.72734 A14 1.73924 0.00000 0.00000 -0.00001 -0.00001 1.73924 A15 1.63594 0.00000 0.00000 -0.00015 -0.00015 1.63578 A16 2.08080 0.00000 0.00000 0.00002 0.00002 2.08081 A17 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A18 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A19 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86429 A20 2.21847 0.00000 0.00000 0.00007 0.00007 2.21853 A21 1.90225 0.00000 0.00000 0.00002 0.00002 1.90228 A22 1.54423 0.00000 0.00000 -0.00010 -0.00010 1.54414 A23 1.86568 0.00000 0.00000 -0.00011 -0.00011 1.86557 A24 1.99447 0.00000 0.00000 0.00005 0.00005 1.99452 A25 2.09937 0.00000 0.00000 0.00001 0.00001 2.09938 A26 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A27 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A28 2.06741 0.00000 0.00000 0.00001 0.00001 2.06741 A29 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A30 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A31 1.87945 0.00000 0.00000 0.00002 0.00002 1.87947 A32 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A33 1.96750 0.00000 0.00000 0.00002 0.00002 1.96752 A34 1.84427 0.00000 0.00000 0.00001 0.00001 1.84427 A35 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A36 1.94898 0.00000 0.00000 -0.00005 -0.00005 1.94893 A37 2.15542 0.00001 0.00000 0.00026 0.00026 2.15568 A38 1.96749 0.00000 0.00000 0.00002 0.00002 1.96752 A39 1.87950 0.00000 0.00000 -0.00003 -0.00003 1.87947 A40 1.91098 0.00000 0.00000 0.00001 0.00001 1.91100 A41 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A42 1.94895 0.00000 0.00000 -0.00002 -0.00002 1.94893 A43 1.84426 0.00000 0.00000 0.00001 0.00001 1.84427 A44 2.15563 0.00000 0.00000 0.00005 0.00005 2.15568 A45 1.86543 0.00000 0.00000 0.00001 0.00001 1.86544 A46 1.86545 0.00000 0.00000 0.00000 0.00000 1.86544 A47 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A48 1.91784 0.00000 0.00000 0.00004 0.00004 1.91789 A49 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A50 1.91782 0.00000 0.00000 0.00006 0.00006 1.91789 A51 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A52 1.92099 0.00000 0.00000 -0.00007 -0.00007 1.92092 A53 1.05559 0.00000 0.00000 -0.00006 -0.00006 1.05553 A54 1.82429 -0.00001 0.00000 -0.00031 -0.00031 1.82398 A55 1.82421 -0.00001 0.00000 -0.00023 -0.00023 1.82398 D1 -0.98655 0.00000 0.00000 0.00004 0.00004 -0.98652 D2 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D3 1.13272 0.00000 0.00000 0.00002 0.00002 1.13274 D4 1.25616 0.00000 0.00000 0.00005 0.00005 1.25621 D5 -0.87104 0.00000 0.00000 0.00002 0.00002 -0.87103 D6 -2.90774 0.00000 0.00000 0.00003 0.00003 -2.90771 D7 -3.02083 0.00000 0.00000 0.00003 0.00003 -3.02080 D8 1.13515 0.00000 0.00000 -0.00001 -0.00001 1.13514 D9 -0.90155 0.00000 0.00000 0.00001 0.00001 -0.90154 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 1.76592 0.00000 0.00000 -0.00014 -0.00014 1.76578 D12 -2.00987 0.00000 0.00000 0.00011 0.00011 -2.00976 D13 -1.76606 0.00000 0.00000 0.00028 0.00028 -1.76578 D14 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D15 2.50724 0.00001 0.00000 0.00040 0.00040 2.50765 D16 2.00978 0.00000 0.00000 -0.00003 -0.00003 2.00976 D17 -2.50750 0.00000 0.00000 -0.00015 -0.00015 -2.50764 D18 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D19 1.90996 0.00000 0.00000 0.00005 0.00005 1.91001 D20 -0.09894 0.00000 0.00000 0.00002 0.00002 -0.09892 D21 -2.69553 -0.00001 0.00000 -0.00026 -0.00026 -2.69579 D22 -1.75984 0.00000 0.00000 -0.00009 -0.00009 -1.75993 D23 1.13885 0.00000 0.00000 -0.00002 -0.00002 1.13883 D24 0.09746 0.00000 0.00000 0.00007 0.00007 0.09754 D25 2.99615 0.00000 0.00000 0.00014 0.00014 2.99630 D26 2.78354 0.00000 0.00000 -0.00004 -0.00004 2.78350 D27 -0.60095 0.00000 0.00000 0.00002 0.00002 -0.60093 D28 -1.22222 0.00000 0.00000 0.00003 0.00003 -1.22219 D29 2.95578 0.00000 0.00000 0.00003 0.00003 2.95582 D30 0.95861 0.00000 0.00000 0.00003 0.00003 0.95864 D31 0.56916 0.00000 0.00000 0.00005 0.00005 0.56921 D32 -1.53603 0.00000 0.00000 0.00005 0.00005 -1.53598 D33 2.74998 0.00000 0.00000 0.00005 0.00005 2.75003 D34 -3.01194 0.00000 0.00000 -0.00006 -0.00006 -3.01200 D35 1.16606 0.00000 0.00000 -0.00006 -0.00006 1.16600 D36 -0.83111 0.00000 0.00000 -0.00006 -0.00006 -0.83118 D37 0.98652 0.00000 0.00000 0.00000 0.00000 0.98652 D38 -1.25618 0.00000 0.00000 -0.00003 -0.00003 -1.25621 D39 3.02084 0.00000 0.00000 -0.00004 -0.00004 3.02080 D40 3.11374 0.00000 0.00000 0.00002 0.00002 3.11376 D41 0.87104 0.00000 0.00000 -0.00001 -0.00001 0.87103 D42 -1.13512 0.00000 0.00000 -0.00002 -0.00002 -1.13514 D43 -1.13273 0.00000 0.00000 -0.00001 -0.00001 -1.13274 D44 2.90775 0.00000 0.00000 -0.00004 -0.00004 2.90771 D45 0.90159 0.00000 0.00000 -0.00005 -0.00005 0.90154 D46 -1.13886 0.00000 0.00000 0.00003 0.00003 -1.13883 D47 1.75982 0.00000 0.00000 0.00011 0.00011 1.75993 D48 -2.99633 0.00000 0.00000 0.00003 0.00003 -2.99630 D49 -0.09765 0.00000 0.00000 0.00011 0.00011 -0.09754 D50 0.60106 0.00000 0.00000 -0.00013 -0.00013 0.60093 D51 -2.78345 0.00000 0.00000 -0.00005 -0.00005 -2.78350 D52 -2.95596 0.00000 0.00000 0.00015 0.00015 -2.95582 D53 -0.95880 0.00000 0.00000 0.00016 0.00016 -0.95864 D54 1.22208 0.00000 0.00000 0.00011 0.00011 1.22219 D55 1.53575 0.00000 0.00000 0.00023 0.00023 1.53597 D56 -2.75028 0.00000 0.00000 0.00024 0.00024 -2.75004 D57 -0.56940 0.00000 0.00000 0.00019 0.00019 -0.56921 D58 -1.16607 0.00000 0.00000 0.00007 0.00007 -1.16600 D59 0.83109 0.00000 0.00000 0.00008 0.00008 0.83118 D60 3.01198 0.00000 0.00000 0.00003 0.00003 3.01200 D61 0.09910 0.00000 0.00000 -0.00018 -0.00018 0.09892 D62 -1.90990 0.00000 0.00000 -0.00011 -0.00011 -1.91001 D63 2.69575 0.00000 0.00000 0.00004 0.00004 2.69579 D64 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D65 -2.89997 0.00000 0.00000 -0.00005 -0.00005 -2.90002 D66 2.89993 0.00000 0.00000 0.00010 0.00010 2.90002 D67 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D68 1.77095 0.00000 0.00000 0.00029 0.00029 1.77124 D69 -2.49255 0.00000 0.00000 0.00031 0.00031 -2.49224 D70 -0.42062 0.00000 0.00000 0.00030 0.00030 -0.42032 D71 0.00015 0.00000 0.00000 -0.00014 -0.00014 0.00000 D72 2.08935 0.00000 0.00000 -0.00017 -0.00017 2.08918 D73 -2.15982 0.00000 0.00000 -0.00017 -0.00017 -2.15999 D74 -2.08899 0.00000 0.00000 -0.00019 -0.00019 -2.08918 D75 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D76 2.03422 0.00000 0.00000 -0.00021 -0.00021 2.03401 D77 2.16017 0.00000 0.00000 -0.00017 -0.00017 2.15999 D78 -2.03382 0.00000 0.00000 -0.00019 -0.00019 -2.03401 D79 0.00020 0.00000 0.00000 -0.00019 -0.00019 0.00000 D80 0.45468 0.00000 0.00000 -0.00025 -0.00025 0.45443 D81 -1.26762 0.00000 0.00000 -0.00015 -0.00015 -1.26777 D82 -1.77112 0.00000 0.00000 -0.00012 -0.00012 -1.77124 D83 0.42041 0.00000 0.00000 -0.00009 -0.00009 0.42031 D84 2.49233 0.00000 0.00000 -0.00010 -0.00010 2.49223 D85 -0.45461 0.00000 0.00000 0.00018 0.00018 -0.45443 D86 1.26784 0.00000 0.00000 -0.00007 -0.00007 1.26777 D87 -0.15858 0.00000 0.00000 0.00019 0.00019 -0.15838 D88 1.92692 0.00000 0.00000 0.00029 0.00029 1.92721 D89 -2.24112 0.00000 0.00000 0.00021 0.00021 -2.24091 D90 0.15852 0.00000 0.00000 -0.00013 -0.00013 0.15838 D91 -1.92699 0.00000 0.00000 -0.00022 -0.00022 -1.92721 D92 2.24107 0.00000 0.00000 -0.00016 -0.00016 2.24091 D93 -0.48224 0.00000 0.00000 -0.00008 -0.00008 -0.48232 D94 -1.57652 0.00000 0.00000 0.00007 0.00007 -1.57646 D95 1.57648 0.00000 0.00000 -0.00002 -0.00002 1.57646 D96 0.48220 0.00000 0.00000 0.00012 0.00012 0.48232 D97 -2.59449 0.00000 0.00000 -0.00004 -0.00004 -2.59452 D98 2.59441 0.00000 0.00000 0.00011 0.00011 2.59452 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-1.058123D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3156 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0773 -DE/DX = 0.0 ! ! R4 R(1,20) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3866 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R8 R(3,4) 2.3155 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3866 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0773 -DE/DX = 0.0 ! ! R13 R(4,19) 1.3929 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0883 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4077 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0883 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0989 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0956 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(15,22) 2.3503 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0989 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0956 -DE/DX = 0.0 ! ! R23 R(18,22) 2.35 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0986 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 106.8142 -DE/DX = 0.0 ! ! A2 A(2,1,5) 88.4883 -DE/DX = 0.0 ! ! A3 A(2,1,20) 106.8909 -DE/DX = 0.0 ! ! A4 A(4,1,5) 127.1068 -DE/DX = 0.0 ! ! A5 A(4,1,20) 108.9923 -DE/DX = 0.0 ! ! A6 A(5,1,20) 114.2739 -DE/DX = 0.0 ! ! A7 A(1,2,7) 98.966 -DE/DX = 0.0 ! ! A8 A(1,2,12) 99.6444 -DE/DX = 0.0 ! ! A9 A(1,2,16) 93.7272 -DE/DX = 0.0 ! ! A10 A(7,2,12) 119.2226 -DE/DX = 0.0 ! ! A11 A(7,2,16) 120.2518 -DE/DX = 0.0 ! ! A12 A(12,2,16) 115.5345 -DE/DX = 0.0 ! ! A13 A(4,3,9) 98.9689 -DE/DX = 0.0 ! ! A14 A(4,3,11) 99.6513 -DE/DX = 0.0 ! ! A15 A(4,3,13) 93.7322 -DE/DX = 0.0 ! ! A16 A(9,3,11) 119.2209 -DE/DX = 0.0 ! ! A17 A(9,3,13) 120.2484 -DE/DX = 0.0 ! ! A18 A(11,3,13) 115.5331 -DE/DX = 0.0 ! ! A19 A(1,4,3) 106.8175 -DE/DX = 0.0 ! ! A20 A(1,4,6) 127.1088 -DE/DX = 0.0 ! ! A21 A(1,4,19) 108.9911 -DE/DX = 0.0 ! ! A22 A(3,4,6) 88.478 -DE/DX = 0.0 ! ! A23 A(3,4,19) 106.8957 -DE/DX = 0.0 ! ! A24 A(6,4,19) 114.2748 -DE/DX = 0.0 ! ! A25 A(2,7,8) 120.2849 -DE/DX = 0.0 ! ! A26 A(2,7,9) 118.454 -DE/DX = 0.0 ! ! A27 A(8,7,9) 119.7787 -DE/DX = 0.0 ! ! A28 A(3,9,7) 118.4536 -DE/DX = 0.0 ! ! A29 A(3,9,10) 120.2856 -DE/DX = 0.0 ! ! A30 A(7,9,10) 119.7783 -DE/DX = 0.0 ! ! A31 A(3,13,14) 107.6845 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.4922 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7292 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6687 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.2784 -DE/DX = 0.0 ! ! A36 A(15,13,16) 111.6683 -DE/DX = 0.0 ! ! A37 A(13,15,22) 123.4966 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7291 -DE/DX = 0.0 ! ! A39 A(2,16,17) 107.6873 -DE/DX = 0.0 ! ! A40 A(2,16,18) 109.4911 -DE/DX = 0.0 ! ! A41 A(13,16,17) 109.2789 -DE/DX = 0.0 ! ! A42 A(13,16,18) 111.6665 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6686 -DE/DX = 0.0 ! ! A44 A(16,18,22) 123.5087 -DE/DX = 0.0 ! ! A45 A(4,19,21) 106.8813 -DE/DX = 0.0 ! ! A46 A(1,20,21) 106.8822 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3909 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8843 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7885 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.883 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7877 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0647 -DE/DX = 0.0 ! ! A53 A(15,22,18) 60.4808 -DE/DX = 0.0 ! ! A54 A(15,22,21) 104.524 -DE/DX = 0.0 ! ! A55 A(18,22,21) 104.5193 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -56.5253 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -178.4053 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 64.9003 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 71.9729 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -49.907 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -166.6014 -DE/DX = 0.0 ! ! D7 D(20,1,2,7) -173.0807 -DE/DX = 0.0 ! ! D8 D(20,1,2,12) 65.0394 -DE/DX = 0.0 ! ! D9 D(20,1,2,16) -51.655 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0011 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 101.1798 -DE/DX = 0.0 ! ! D12 D(2,1,4,19) -115.1569 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -101.1877 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) -0.0089 -DE/DX = 0.0 ! ! D15 D(5,1,4,19) 143.6544 -DE/DX = 0.0 ! ! D16 D(20,1,4,3) 115.1521 -DE/DX = 0.0 ! ! D17 D(20,1,4,6) -143.6691 -DE/DX = 0.0 ! ! D18 D(20,1,4,19) -0.0058 -DE/DX = 0.0 ! ! D19 D(2,1,20,21) 109.4326 -DE/DX = 0.0 ! ! D20 D(4,1,20,21) -5.6689 -DE/DX = 0.0 ! ! D21 D(5,1,20,21) -154.4428 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -100.8313 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) 65.2516 -DE/DX = 0.0 ! ! D24 D(12,2,7,8) 5.5841 -DE/DX = 0.0 ! ! D25 D(12,2,7,9) 171.667 -DE/DX = 0.0 ! ! D26 D(16,2,7,8) 159.4853 -DE/DX = 0.0 ! ! D27 D(16,2,7,9) -34.4318 -DE/DX = 0.0 ! ! D28 D(1,2,16,13) -70.0279 -DE/DX = 0.0 ! ! D29 D(1,2,16,17) 169.3539 -DE/DX = 0.0 ! ! D30 D(1,2,16,18) 54.9243 -DE/DX = 0.0 ! ! D31 D(7,2,16,13) 32.6103 -DE/DX = 0.0 ! ! D32 D(7,2,16,17) -88.0079 -DE/DX = 0.0 ! ! D33 D(7,2,16,18) 157.5624 -DE/DX = 0.0 ! ! D34 D(12,2,16,13) -172.5715 -DE/DX = 0.0 ! ! D35 D(12,2,16,17) 66.8103 -DE/DX = 0.0 ! ! D36 D(12,2,16,18) -47.6193 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) 56.5233 -DE/DX = 0.0 ! ! D38 D(9,3,4,6) -71.9741 -DE/DX = 0.0 ! ! D39 D(9,3,4,19) 173.0813 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) 178.4043 -DE/DX = 0.0 ! ! D41 D(11,3,4,6) 49.9069 -DE/DX = 0.0 ! ! D42 D(11,3,4,19) -65.0377 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -64.9006 -DE/DX = 0.0 ! ! D44 D(13,3,4,6) 166.602 -DE/DX = 0.0 ! ! D45 D(13,3,4,19) 51.6574 -DE/DX = 0.0 ! ! D46 D(4,3,9,7) -65.2521 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) 100.83 -DE/DX = 0.0 ! ! D48 D(11,3,9,7) -171.6769 -DE/DX = 0.0 ! ! D49 D(11,3,9,10) -5.5948 -DE/DX = 0.0 ! ! D50 D(13,3,9,7) 34.4381 -DE/DX = 0.0 ! ! D51 D(13,3,9,10) -159.4797 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -169.3643 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) -54.9354 -DE/DX = 0.0 ! ! D54 D(4,3,13,16) 70.02 -DE/DX = 0.0 ! ! D55 D(9,3,13,14) 87.9917 -DE/DX = 0.0 ! ! D56 D(9,3,13,15) -157.5793 -DE/DX = 0.0 ! ! D57 D(9,3,13,16) -32.6239 -DE/DX = 0.0 ! ! D58 D(11,3,13,14) -66.8108 -DE/DX = 0.0 ! ! D59 D(11,3,13,15) 47.6182 -DE/DX = 0.0 ! ! D60 D(11,3,13,16) 172.5735 -DE/DX = 0.0 ! ! D61 D(1,4,19,21) 5.6781 -DE/DX = 0.0 ! ! D62 D(3,4,19,21) -109.4292 -DE/DX = 0.0 ! ! D63 D(6,4,19,21) 154.4552 -DE/DX = 0.0 ! ! D64 D(2,7,9,3) -0.0016 -DE/DX = 0.0 ! ! D65 D(2,7,9,10) -166.1562 -DE/DX = 0.0 ! ! D66 D(8,7,9,3) 166.1536 -DE/DX = 0.0 ! ! D67 D(8,7,9,10) -0.001 -DE/DX = 0.0 ! ! D68 D(3,13,15,22) 101.468 -DE/DX = 0.0 ! ! D69 D(14,13,15,22) -142.8123 -DE/DX = 0.0 ! ! D70 D(16,13,15,22) -24.0996 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0084 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 119.7109 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -123.7488 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -119.6904 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0122 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5524 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 123.7684 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5291 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0112 -DE/DX = 0.0 ! ! D80 D(13,15,22,18) 26.0514 -DE/DX = 0.0 ! ! D81 D(13,15,22,21) -72.6294 -DE/DX = 0.0 ! ! D82 D(2,16,18,22) -101.4778 -DE/DX = 0.0 ! ! D83 D(13,16,18,22) 24.0877 -DE/DX = 0.0 ! ! D84 D(17,16,18,22) 142.7999 -DE/DX = 0.0 ! ! D85 D(16,18,22,15) -26.0471 -DE/DX = 0.0 ! ! D86 D(16,18,22,21) 72.6417 -DE/DX = 0.0 ! ! D87 D(4,19,21,20) -9.0857 -DE/DX = 0.0 ! ! D88 D(4,19,21,22) 110.4042 -DE/DX = 0.0 ! ! D89 D(4,19,21,23) -128.407 -DE/DX = 0.0 ! ! D90 D(1,20,21,19) 9.0823 -DE/DX = 0.0 ! ! D91 D(1,20,21,22) -110.4084 -DE/DX = 0.0 ! ! D92 D(1,20,21,23) 128.4041 -DE/DX = 0.0 ! ! D93 D(19,21,22,15) -27.6302 -DE/DX = 0.0 ! ! D94 D(19,21,22,18) -90.3282 -DE/DX = 0.0 ! ! D95 D(20,21,22,15) 90.3258 -DE/DX = 0.0 ! ! D96 D(20,21,22,18) 27.6279 -DE/DX = 0.0 ! ! D97 D(23,21,22,15) -148.6531 -DE/DX = 0.0 ! ! 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63,-0.00000215|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 9 minutes 48.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 18:12:20 2018.