Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3600. 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-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition_state\exer2_exo_TS_freq_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.05367 -0.64194 -0.73786 C -1.21892 -1.36562 0.05832 C -1.10053 1.36843 0.18135 C -1.99846 0.79347 -0.67045 H -2.63245 -1.1008 -1.53384 H -2.53811 1.36952 -1.41521 C 0.65515 -0.63453 -1.04249 H 0.26148 -1.35771 -1.72549 C 0.66735 0.7341 -0.96417 H 0.33866 1.52911 -1.60378 H -0.89404 2.4395 0.15097 H -1.0826 -2.43737 -0.08742 C -0.68232 0.69018 1.45992 H 0.32594 1.03698 1.76336 H -1.37131 1.0378 2.25942 C -0.72308 -0.84733 1.38043 H 0.27614 -1.27434 1.60393 H -1.3992 -1.24093 2.16933 O 1.69172 -1.17219 -0.25224 O 1.72861 1.15377 -0.12873 C 2.39498 -0.04769 0.34568 H 3.42553 -0.0442 -0.0336 H 2.28429 -0.10465 1.4358 Add virtual bond connecting atoms C7 and C2 Dist= 4.33D+00. Add virtual bond connecting atoms H8 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H10 and C3 Dist= 4.34D+00. Add virtual bond connecting atoms H10 and H11 Dist= 4.40D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3618 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4381 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2931 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.3181 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5041 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3647 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.2986 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5065 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0852 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0698 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3709 calculate D2E/DX2 analytically ! ! R16 R(7,19) 1.41 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.072 calculate D2E/DX2 analytically ! ! R18 R(9,20) 1.4143 calculate D2E/DX2 analytically ! ! R19 R(10,11) 2.3297 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.1112 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.5401 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1094 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.111 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4548 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4535 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0981 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.653 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 122.0554 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.4653 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 92.916 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 86.5456 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 121.3951 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 122.1991 calculate D2E/DX2 analytically ! ! A8 A(7,2,12) 98.4565 calculate D2E/DX2 analytically ! ! A9 A(7,2,16) 92.4464 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 79.6666 calculate D2E/DX2 analytically ! ! A11 A(8,2,16) 117.6898 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 114.5217 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 94.7183 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 87.5169 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 121.3766 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 121.5131 calculate D2E/DX2 analytically ! ! A17 A(9,3,11) 96.687 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 95.1072 calculate D2E/DX2 analytically ! ! A19 A(10,3,13) 121.1147 calculate D2E/DX2 analytically ! ! A20 A(11,3,13) 114.3925 calculate D2E/DX2 analytically ! ! A21 A(1,4,3) 118.3629 calculate D2E/DX2 analytically ! ! A22 A(1,4,6) 118.5919 calculate D2E/DX2 analytically ! ! A23 A(3,4,6) 122.134 calculate D2E/DX2 analytically ! ! A24 A(2,7,9) 107.3454 calculate D2E/DX2 analytically ! ! A25 A(2,7,19) 102.1339 calculate D2E/DX2 analytically ! ! A26 A(8,7,9) 135.6119 calculate D2E/DX2 analytically ! ! A27 A(8,7,19) 111.7519 calculate D2E/DX2 analytically ! ! A28 A(9,7,19) 110.006 calculate D2E/DX2 analytically ! ! A29 A(3,9,7) 108.0859 calculate D2E/DX2 analytically ! ! A30 A(3,9,20) 102.1136 calculate D2E/DX2 analytically ! ! A31 A(7,9,10) 134.7128 calculate D2E/DX2 analytically ! ! A32 A(7,9,20) 109.6734 calculate D2E/DX2 analytically ! ! A33 A(10,9,20) 111.2512 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 90.1512 calculate D2E/DX2 analytically ! ! A35 A(3,13,14) 110.1171 calculate D2E/DX2 analytically ! ! A36 A(3,13,15) 107.3175 calculate D2E/DX2 analytically ! ! A37 A(3,13,16) 113.4715 calculate D2E/DX2 analytically ! ! A38 A(14,13,15) 105.6122 calculate D2E/DX2 analytically ! ! A39 A(14,13,16) 110.5183 calculate D2E/DX2 analytically ! ! A40 A(15,13,16) 109.4532 calculate D2E/DX2 analytically ! ! A41 A(2,16,13) 113.4588 calculate D2E/DX2 analytically ! ! A42 A(2,16,17) 109.9601 calculate D2E/DX2 analytically ! ! A43 A(2,16,18) 107.5444 calculate D2E/DX2 analytically ! ! A44 A(13,16,17) 110.4891 calculate D2E/DX2 analytically ! ! A45 A(13,16,18) 109.4585 calculate D2E/DX2 analytically ! ! A46 A(17,16,18) 105.5867 calculate D2E/DX2 analytically ! ! A47 A(7,19,21) 106.9167 calculate D2E/DX2 analytically ! ! A48 A(9,20,21) 106.9496 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 106.4485 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 108.3095 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 108.6293 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 108.3539 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 108.72 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 115.976 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.355 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -92.4235 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -168.102 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 28.3822 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 103.0716 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 77.0031 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) 1.3246 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -162.1912 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.6222 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 169.936 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -169.1882 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.1256 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 57.8811 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,19) 173.5876 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.7805 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -64.0741 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,9) -64.5454 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,19) 51.1611 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,13) -26.2417 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) -150.5439 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,18) 94.9599 calculate D2E/DX2 analytically ! ! D22 D(7,2,16,13) 68.7537 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,17) -55.5485 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,18) -170.0447 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,13) 78.2386 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,17) -46.0636 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,18) -160.5598 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,13) 169.1978 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,17) 44.8956 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,18) -69.6006 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 68.5688 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) -100.3458 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,1) 95.0896 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,6) -73.825 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,1) 169.3576 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,6) 0.443 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -30.37 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,6) 160.7154 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,7) -59.0196 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,20) -174.6342 calculate D2E/DX2 analytically ! ! D41 D(11,3,9,7) 178.5898 calculate D2E/DX2 analytically ! ! D42 D(11,3,9,20) 62.9753 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,7) 63.2523 calculate D2E/DX2 analytically ! ! D44 D(13,3,9,20) -52.3623 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,14) 154.2962 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,15) -91.2205 calculate D2E/DX2 analytically ! ! D47 D(4,3,13,16) 29.8244 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,14) 55.5725 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,15) 170.0558 calculate D2E/DX2 analytically ! ! D50 D(9,3,13,16) -68.8993 calculate D2E/DX2 analytically ! ! D51 D(10,3,13,14) 46.1942 calculate D2E/DX2 analytically ! ! D52 D(10,3,13,15) 160.6775 calculate D2E/DX2 analytically ! ! D53 D(10,3,13,16) -78.2776 calculate D2E/DX2 analytically ! ! D54 D(11,3,13,14) -44.1511 calculate D2E/DX2 analytically ! ! D55 D(11,3,13,15) 70.3322 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,16) -168.6229 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,3) 0.5621 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,10) -95.2884 calculate D2E/DX2 analytically ! ! D59 D(2,7,9,20) 111.1231 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,3) 90.843 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,10) -5.0075 calculate D2E/DX2 analytically ! ! D62 D(8,7,9,20) -158.596 calculate D2E/DX2 analytically ! ! D63 D(19,7,9,3) -109.8072 calculate D2E/DX2 analytically ! ! D64 D(19,7,9,10) 154.3423 calculate D2E/DX2 analytically ! ! D65 D(19,7,9,20) 0.7538 calculate D2E/DX2 analytically ! ! D66 D(2,7,19,21) -114.173 calculate D2E/DX2 analytically ! ! D67 D(8,7,19,21) 164.1779 calculate D2E/DX2 analytically ! ! D68 D(9,7,19,21) -0.4193 calculate D2E/DX2 analytically ! ! D69 D(7,9,10,11) 126.8906 calculate D2E/DX2 analytically ! ! D70 D(11,9,10,3) -19.9086 calculate D2E/DX2 analytically ! ! D71 D(20,9,10,11) -79.8152 calculate D2E/DX2 analytically ! ! D72 D(3,9,20,21) 113.6796 calculate D2E/DX2 analytically ! ! D73 D(7,9,20,21) -0.7725 calculate D2E/DX2 analytically ! ! D74 D(10,9,20,21) -160.9463 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,2) -2.0495 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,17) 121.9654 calculate D2E/DX2 analytically ! ! D77 D(3,13,16,18) -122.1706 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,2) -126.3041 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,17) -2.2892 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,18) 113.5748 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,2) 117.7874 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,17) -118.1977 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,18) -2.3337 calculate D2E/DX2 analytically ! ! D84 D(7,19,21,20) -0.0611 calculate D2E/DX2 analytically ! ! D85 D(7,19,21,22) -116.39 calculate D2E/DX2 analytically ! ! D86 D(7,19,21,23) 116.8539 calculate D2E/DX2 analytically ! ! D87 D(9,20,21,19) 0.4973 calculate D2E/DX2 analytically ! ! D88 D(9,20,21,22) 116.7966 calculate D2E/DX2 analytically ! ! D89 D(9,20,21,23) -116.3572 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053670 -0.641939 -0.737864 2 6 0 -1.218924 -1.365617 0.058320 3 6 0 -1.100533 1.368426 0.181348 4 6 0 -1.998455 0.793471 -0.670451 5 1 0 -2.632449 -1.100803 -1.533843 6 1 0 -2.538107 1.369518 -1.415209 7 6 0 0.655150 -0.634532 -1.042492 8 1 0 0.261478 -1.357709 -1.725494 9 6 0 0.667353 0.734099 -0.964169 10 1 0 0.338655 1.529107 -1.603782 11 1 0 -0.894035 2.439500 0.150970 12 1 0 -1.082602 -2.437367 -0.087418 13 6 0 -0.682324 0.690178 1.459918 14 1 0 0.325944 1.036980 1.763361 15 1 0 -1.371308 1.037799 2.259423 16 6 0 -0.723083 -0.847325 1.380425 17 1 0 0.276137 -1.274343 1.603927 18 1 0 -1.399198 -1.240931 2.169329 19 8 0 1.691724 -1.172189 -0.252240 20 8 0 1.728612 1.153773 -0.128728 21 6 0 2.394982 -0.047691 0.345680 22 1 0 3.425529 -0.044197 -0.033600 23 1 0 2.284294 -0.104646 1.435801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361771 0.000000 3 C 2.407278 2.739369 0.000000 4 C 1.438053 2.408410 1.364697 0.000000 5 H 1.085875 2.145498 3.374276 2.176159 0.000000 6 H 2.177024 3.375277 2.148398 1.085228 2.474967 7 C 2.725905 2.293126 2.931220 3.036318 3.356656 8 H 2.616801 2.318112 3.594848 3.293628 2.911622 9 C 3.057558 3.002055 2.200000 2.682597 3.818388 10 H 3.344619 3.683485 2.298645 2.621898 3.968473 11 H 3.410285 3.820085 1.091221 2.145667 4.288872 12 H 2.142339 1.090170 3.815313 3.408376 2.506107 13 C 2.912966 2.545331 1.506539 2.506261 3.996649 14 H 3.838940 3.326598 2.155796 3.374251 4.918715 15 H 3.502980 3.262589 2.121563 3.006189 4.533537 16 C 2.509939 1.504143 2.547510 2.919739 3.493263 17 H 3.363320 2.152310 3.301996 3.823927 4.282008 18 H 3.039555 2.122358 3.293936 3.544327 3.905640 19 O 3.813787 2.933553 3.799924 4.201921 4.510662 20 O 4.230991 3.882046 2.854170 3.783426 5.106497 21 C 4.617110 3.857437 3.775052 4.587196 5.469617 22 H 5.556519 4.829653 4.746256 5.525113 6.329790 23 H 4.881745 3.969891 3.898801 4.856424 5.829706 6 7 8 9 10 6 H 0.000000 7 C 3.788407 0.000000 8 H 3.920679 1.069792 0.000000 9 C 3.298813 1.370925 2.262744 0.000000 10 H 2.887350 2.257554 2.890411 1.072000 0.000000 11 H 2.510130 3.643350 4.390344 2.567072 2.329698 12 H 4.286478 2.679956 2.378131 3.726826 4.477974 13 C 3.488809 3.131413 3.902749 2.774843 3.336534 14 H 4.291466 3.282551 4.232115 2.765451 3.402940 15 H 3.869674 4.219700 4.927881 3.826215 4.253200 16 C 4.003033 2.795592 3.297967 3.151402 3.959824 17 H 4.901546 2.748917 3.330497 3.283597 4.260591 18 H 4.578261 3.860552 4.235697 4.241484 4.992956 19 O 5.069935 1.409985 2.061674 2.278182 3.309752 20 O 4.461667 2.277130 3.318085 1.414340 2.061223 21 C 5.426286 2.301830 3.249269 2.304691 3.242711 22 H 6.282705 3.006885 3.820869 3.013177 3.803886 23 H 5.792838 3.012777 3.956733 3.012947 3.961531 11 12 13 14 15 11 H 0.000000 12 H 4.886330 0.000000 13 C 2.195061 3.512265 0.000000 14 H 2.460735 4.180965 1.108582 0.000000 15 H 2.576457 4.203307 1.111192 1.768260 0.000000 16 C 3.513403 2.193639 1.540096 2.190366 2.178652 17 H 4.156082 2.461594 2.190600 2.317351 2.913718 18 H 4.227829 2.573830 2.178613 2.886140 2.280681 19 O 4.460160 3.053642 3.469294 3.287618 4.535930 20 O 2.934212 4.560802 2.924266 2.358202 3.914872 21 C 4.128155 4.241664 3.354965 2.732627 4.361839 22 H 4.986126 5.104254 4.432196 3.742384 5.425709 23 H 4.269104 4.370100 3.071343 2.290358 3.917520 16 17 18 19 20 16 C 0.000000 17 H 1.109386 0.000000 18 H 1.111048 1.768486 0.000000 19 O 2.932989 2.336595 3.927152 0.000000 20 O 3.506101 3.317759 4.560578 2.329531 0.000000 21 C 3.381189 2.752701 4.375536 1.454846 1.453488 22 H 4.455947 3.756784 5.437192 2.079964 2.079353 23 H 3.098218 2.330054 3.923942 2.083331 2.083303 21 22 23 21 C 0.000000 22 H 1.098131 0.000000 23 H 1.097205 1.861508 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053670 -0.641939 -0.737864 2 6 0 -1.218924 -1.365617 0.058320 3 6 0 -1.100533 1.368426 0.181348 4 6 0 -1.998455 0.793471 -0.670451 5 1 0 -2.632449 -1.100803 -1.533843 6 1 0 -2.538107 1.369518 -1.415209 7 6 0 0.655150 -0.634532 -1.042492 8 1 0 0.261478 -1.357709 -1.725494 9 6 0 0.667353 0.734099 -0.964169 10 1 0 0.338655 1.529107 -1.603782 11 1 0 -0.894035 2.439500 0.150970 12 1 0 -1.082602 -2.437367 -0.087418 13 6 0 -0.682324 0.690178 1.459918 14 1 0 0.325944 1.036980 1.763361 15 1 0 -1.371308 1.037799 2.259423 16 6 0 -0.723083 -0.847325 1.380425 17 1 0 0.276137 -1.274343 1.603927 18 1 0 -1.399198 -1.240931 2.169329 19 8 0 1.691724 -1.172189 -0.252240 20 8 0 1.728612 1.153773 -0.128728 21 6 0 2.394982 -0.047691 0.345680 22 1 0 3.425529 -0.044198 -0.033600 23 1 0 2.284294 -0.104646 1.435801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8982102 1.0804550 1.0038566 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5086552350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.115778254711E-01 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=8.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.30D-04 Max=2.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=3.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.62D-06 Max=6.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.41D-06 Max=1.51D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=2.81D-07 Max=3.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=6.52D-08 Max=8.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.09D-08 Max=9.69D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.52D-09 Max=9.95D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17363 -1.08379 -1.06345 -0.97390 -0.95005 Alpha occ. eigenvalues -- -0.94748 -0.87561 -0.80716 -0.78951 -0.76242 Alpha occ. eigenvalues -- -0.65848 -0.64620 -0.62658 -0.59679 -0.57512 Alpha occ. eigenvalues -- -0.57119 -0.55799 -0.52810 -0.50830 -0.50233 Alpha occ. eigenvalues -- -0.48883 -0.48846 -0.47582 -0.46227 -0.43278 Alpha occ. eigenvalues -- -0.42628 -0.42218 -0.39581 -0.31435 -0.30432 Alpha virt. eigenvalues -- 0.01473 0.02310 0.05753 0.07741 0.08307 Alpha virt. eigenvalues -- 0.10674 0.15016 0.15315 0.15838 0.17049 Alpha virt. eigenvalues -- 0.17645 0.17679 0.18293 0.18414 0.19941 Alpha virt. eigenvalues -- 0.20544 0.20843 0.20946 0.21697 0.21720 Alpha virt. eigenvalues -- 0.22319 0.23046 0.23360 0.23778 0.23991 Alpha virt. eigenvalues -- 0.24136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.195581 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.097229 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.081919 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.210466 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858796 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857789 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.003920 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.812278 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.000644 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.813807 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869062 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869063 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258209 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856373 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861383 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.256307 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.855138 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861740 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.416890 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.422582 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.793610 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.872115 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.875101 Mulliken charges: 1 1 C -0.195581 2 C -0.097229 3 C -0.081919 4 C -0.210466 5 H 0.141204 6 H 0.142211 7 C -0.003920 8 H 0.187722 9 C -0.000644 10 H 0.186193 11 H 0.130938 12 H 0.130937 13 C -0.258209 14 H 0.143627 15 H 0.138617 16 C -0.256307 17 H 0.144862 18 H 0.138260 19 O -0.416890 20 O -0.422582 21 C 0.206390 22 H 0.127885 23 H 0.124899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054377 2 C 0.033708 3 C 0.049019 4 C -0.068255 7 C 0.183803 9 C 0.185549 13 C 0.024035 16 C 0.026815 19 O -0.416890 20 O -0.422582 21 C 0.459174 APT charges: 1 1 C -0.195581 2 C -0.097229 3 C -0.081919 4 C -0.210466 5 H 0.141204 6 H 0.142211 7 C -0.003920 8 H 0.187722 9 C -0.000644 10 H 0.186193 11 H 0.130938 12 H 0.130937 13 C -0.258209 14 H 0.143627 15 H 0.138617 16 C -0.256307 17 H 0.144862 18 H 0.138260 19 O -0.416890 20 O -0.422582 21 C 0.206390 22 H 0.127885 23 H 0.124899 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.054377 2 C 0.033708 3 C 0.049019 4 C -0.068255 7 C 0.183803 9 C 0.185549 13 C 0.024035 16 C 0.026815 19 O -0.416890 20 O -0.422582 21 C 0.459174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2112 Y= -0.0339 Z= 0.2859 Tot= 0.3570 N-N= 3.825086552350D+02 E-N=-6.886765838121D+02 KE=-3.754552892912D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.548 -1.432 81.332 19.185 1.054 46.474 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 -0.000050917 -0.000012262 -0.000026317 2 6 -0.018213637 -0.007138279 0.010762508 3 6 -0.020982118 0.007514574 0.013576890 4 6 0.000017670 0.000072407 0.000027214 5 1 0.000006285 0.000011021 0.000002805 6 1 0.000008653 -0.000012578 0.000015936 7 6 0.018244811 0.007138881 -0.010735439 8 1 0.000009752 -0.000013249 0.000010137 9 6 0.020939277 -0.007553101 -0.013596303 10 1 0.000010625 0.000003217 -0.000004204 11 1 0.000000299 -0.000010189 0.000000688 12 1 0.000010491 -0.000001532 0.000002195 13 6 -0.000029483 0.000011909 -0.000000977 14 1 0.000009730 -0.000003134 -0.000008599 15 1 0.000000392 -0.000004369 -0.000018469 16 6 -0.000032759 -0.000018362 0.000009884 17 1 0.000013138 0.000000290 -0.000007090 18 1 0.000008217 0.000009589 -0.000021733 19 8 0.000030811 0.000008391 -0.000000153 20 8 0.000020082 -0.000004105 0.000015308 21 6 -0.000071518 0.000002708 -0.000021524 22 1 0.000027193 -0.000002480 0.000015084 23 1 0.000023007 0.000000653 0.000002160 ------------------------------------------------------------------- Cartesian Forces: Max 0.020982118 RMS 0.005847142 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015627845 RMS 0.002076359 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 --- -0.01220 0.00191 0.00378 0.00488 0.00543 Eigenvalues --- 0.00810 0.00848 0.01008 0.01134 0.01335 Eigenvalues --- 0.01434 0.01786 0.01897 0.01927 0.02222 Eigenvalues --- 0.02617 0.02635 0.02775 0.03032 0.03255 Eigenvalues --- 0.04325 0.05221 0.05331 0.05471 0.05690 Eigenvalues --- 0.06229 0.06404 0.06726 0.06953 0.07416 Eigenvalues --- 0.07670 0.08539 0.08943 0.09190 0.10231 Eigenvalues --- 0.10247 0.10515 0.11484 0.13797 0.20192 Eigenvalues --- 0.22294 0.23511 0.23735 0.23975 0.24504 Eigenvalues --- 0.25049 0.25083 0.25141 0.25574 0.26516 Eigenvalues --- 0.26976 0.27631 0.28282 0.30802 0.32008 Eigenvalues --- 0.32866 0.34767 0.36515 0.37477 0.42180 Eigenvalues --- 0.53837 0.55697 0.63544 Eigenvectors required to have negative eigenvalues: R9 R4 D62 D64 D58 1 -0.45984 -0.45597 0.22729 -0.22437 -0.22021 D60 D69 D74 D67 A34 1 0.21879 0.16550 0.15944 -0.15866 -0.15182 RFO step: Lambda0=1.690687063D-02 Lambda=-5.22313931D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.03282688 RMS(Int)= 0.00159535 Iteration 2 RMS(Cart)= 0.00153057 RMS(Int)= 0.00084804 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00084803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57337 0.00056 0.00000 0.02303 0.02322 2.59659 R2 2.71753 0.00106 0.00000 -0.02694 -0.02660 2.69092 R3 2.05201 -0.00001 0.00000 -0.00040 -0.00040 2.05161 R4 4.33338 0.01563 0.00000 -0.15153 -0.15199 4.18139 R5 4.38060 0.00743 0.00000 0.06163 0.06149 4.44209 R6 2.06012 0.00000 0.00000 -0.00164 -0.00164 2.05849 R7 2.84242 0.00061 0.00000 0.00378 0.00391 2.84633 R8 2.57890 0.00041 0.00000 0.02547 0.02560 2.60451 R9 4.15740 0.01486 0.00000 -0.15957 -0.16006 3.99734 R10 4.34381 0.00617 0.00000 0.04653 0.04642 4.39023 R11 2.06211 -0.00074 0.00000 -0.00163 -0.00196 2.06015 R12 2.84695 0.00047 0.00000 0.00484 0.00501 2.85196 R13 2.05078 -0.00002 0.00000 -0.00096 -0.00096 2.04982 R14 2.02161 -0.00126 0.00000 -0.00083 -0.00016 2.02146 R15 2.59067 -0.00186 0.00000 0.02426 0.02436 2.61503 R16 2.66449 0.00020 0.00000 -0.00026 -0.00002 2.66446 R17 2.02579 -0.00071 0.00000 0.00045 0.00109 2.02687 R18 2.67272 0.00026 0.00000 0.00580 0.00612 2.67883 R19 4.40249 0.00357 0.00000 0.02494 0.02520 4.42770 R20 2.09492 0.00001 0.00000 -0.00160 -0.00160 2.09332 R21 2.09985 -0.00001 0.00000 -0.00133 -0.00133 2.09852 R22 2.91036 0.00144 0.00000 0.00231 0.00271 2.91307 R23 2.09644 0.00001 0.00000 -0.00177 -0.00177 2.09467 R24 2.09958 -0.00002 0.00000 -0.00105 -0.00105 2.09852 R25 2.74926 -0.00054 0.00000 -0.00196 -0.00266 2.74660 R26 2.74669 -0.00051 0.00000 -0.00433 -0.00497 2.74172 R27 2.07517 0.00002 0.00000 0.00002 0.00002 2.07519 R28 2.07342 0.00000 0.00000 0.00072 0.00072 2.07414 A1 2.07089 0.00049 0.00000 -0.00903 -0.01018 2.06070 A2 2.13027 -0.00025 0.00000 -0.00770 -0.00718 2.12309 A3 2.06761 -0.00024 0.00000 0.01439 0.01492 2.08253 A4 1.62169 -0.00014 0.00000 0.03504 0.03540 1.65709 A5 1.51051 0.00084 0.00000 0.03212 0.03340 1.54391 A6 2.11874 0.00035 0.00000 -0.00262 -0.00293 2.11581 A7 2.13278 -0.00094 0.00000 -0.02415 -0.02718 2.10560 A8 1.71839 -0.00043 0.00000 -0.01302 -0.01396 1.70444 A9 1.61349 0.00061 0.00000 0.05427 0.05614 1.66964 A10 1.39045 0.00027 0.00000 -0.01505 -0.01481 1.37564 A11 2.05407 -0.00090 0.00000 0.05907 0.05848 2.11255 A12 1.99878 0.00057 0.00000 0.00543 0.00510 2.00388 A13 1.65315 -0.00026 0.00000 0.03707 0.03736 1.69051 A14 1.52746 0.00048 0.00000 0.04034 0.04182 1.56928 A15 2.11842 0.00044 0.00000 -0.00613 -0.00690 2.11153 A16 2.12080 -0.00070 0.00000 -0.02705 -0.03024 2.09057 A17 1.68751 -0.00150 0.00000 -0.00084 -0.00159 1.68592 A18 1.65993 0.00061 0.00000 0.05129 0.05316 1.71309 A19 2.11385 -0.00056 0.00000 0.05212 0.05147 2.16532 A20 1.99653 0.00063 0.00000 0.00426 0.00353 2.00006 A21 2.06582 0.00044 0.00000 -0.01061 -0.01179 2.05403 A22 2.06982 -0.00029 0.00000 0.01545 0.01599 2.08581 A23 2.13164 -0.00019 0.00000 -0.00737 -0.00683 2.12481 A24 1.87353 -0.00090 0.00000 -0.00371 -0.00432 1.86922 A25 1.78257 0.00188 0.00000 -0.00070 -0.00049 1.78208 A26 2.36687 0.00156 0.00000 -0.02004 -0.02313 2.34375 A27 1.95044 -0.00075 0.00000 -0.01132 -0.01475 1.93569 A28 1.91997 0.00012 0.00000 -0.00331 -0.00355 1.91642 A29 1.88646 -0.00004 0.00000 0.00932 0.00881 1.89527 A30 1.78222 0.00147 0.00000 0.00376 0.00417 1.78639 A31 2.35118 0.00183 0.00000 -0.02133 -0.02545 2.32573 A32 1.91416 -0.00015 0.00000 -0.00865 -0.00934 1.90482 A33 1.94170 -0.00059 0.00000 -0.02058 -0.02466 1.91704 A34 1.57344 0.00409 0.00000 -0.09238 -0.09178 1.48166 A35 1.92191 0.00002 0.00000 0.00190 0.00218 1.92409 A36 1.87304 -0.00018 0.00000 0.00229 0.00262 1.87566 A37 1.98045 0.00025 0.00000 -0.01073 -0.01178 1.96867 A38 1.84328 0.00005 0.00000 0.00415 0.00396 1.84724 A39 1.92891 -0.00027 0.00000 0.00411 0.00472 1.93363 A40 1.91032 0.00012 0.00000 -0.00074 -0.00073 1.90959 A41 1.98023 0.00042 0.00000 -0.00994 -0.01107 1.96916 A42 1.91916 -0.00023 0.00000 0.00175 0.00215 1.92131 A43 1.87700 -0.00003 0.00000 0.00218 0.00245 1.87945 A44 1.92840 -0.00010 0.00000 0.00446 0.00503 1.93343 A45 1.91041 -0.00016 0.00000 -0.00123 -0.00113 1.90928 A46 1.84283 0.00007 0.00000 0.00366 0.00347 1.84630 A47 1.86605 0.00024 0.00000 0.00496 0.00542 1.87147 A48 1.86662 0.00036 0.00000 0.00605 0.00671 1.87333 A49 1.85788 -0.00057 0.00000 0.00074 0.00011 1.85799 A50 1.89036 0.00039 0.00000 -0.00009 0.00006 1.89042 A51 1.89594 -0.00012 0.00000 -0.00071 -0.00057 1.89537 A52 1.89113 0.00040 0.00000 0.00069 0.00088 1.89201 A53 1.89752 -0.00013 0.00000 0.00086 0.00095 1.89847 A54 2.02416 -0.00003 0.00000 -0.00132 -0.00133 2.02284 D1 -1.15811 -0.00059 0.00000 0.01793 0.01695 -1.14116 D2 -1.61309 0.00074 0.00000 0.01498 0.01591 -1.59718 D3 -2.93393 -0.00004 0.00000 0.01162 0.01158 -2.92235 D4 0.49536 -0.00006 0.00000 0.10209 0.10142 0.59679 D5 1.79894 -0.00063 0.00000 0.00460 0.00379 1.80273 D6 1.34396 0.00070 0.00000 0.00165 0.00275 1.34671 D7 0.02312 -0.00009 0.00000 -0.00171 -0.00158 0.02154 D8 -2.83077 -0.00010 0.00000 0.08877 0.08826 -2.74251 D9 0.01086 -0.00001 0.00000 0.00423 0.00422 0.01508 D10 2.96594 -0.00023 0.00000 -0.01123 -0.01129 2.95466 D11 -2.95289 0.00004 0.00000 0.01933 0.01936 -2.93354 D12 0.00219 -0.00018 0.00000 0.00387 0.00385 0.00604 D13 1.01022 -0.00051 0.00000 -0.00152 -0.00078 1.00943 D14 3.02967 0.00012 0.00000 -0.00698 -0.00663 3.02304 D15 -3.13776 -0.00024 0.00000 0.00108 0.00130 -3.13646 D16 -1.11830 0.00038 0.00000 -0.00438 -0.00455 -1.12285 D17 -1.12653 0.00040 0.00000 0.01509 0.01520 -1.11133 D18 0.89293 0.00103 0.00000 0.00963 0.00935 0.90228 D19 -0.45800 0.00002 0.00000 -0.09937 -0.09860 -0.55660 D20 -2.62749 0.00002 0.00000 -0.09927 -0.09873 -2.72621 D21 1.65736 0.00007 0.00000 -0.10569 -0.10528 1.55208 D22 1.19998 0.00015 0.00000 -0.02568 -0.02569 1.17429 D23 -0.96950 0.00015 0.00000 -0.02559 -0.02582 -0.99532 D24 -2.96784 0.00020 0.00000 -0.03200 -0.03237 -3.00021 D25 1.36552 -0.00019 0.00000 -0.02578 -0.02555 1.33997 D26 -0.80396 -0.00019 0.00000 -0.02568 -0.02568 -0.82964 D27 -2.80230 -0.00014 0.00000 -0.03209 -0.03223 -2.83453 D28 2.95306 0.00003 0.00000 -0.01380 -0.01338 2.93968 D29 0.78358 0.00003 0.00000 -0.01370 -0.01351 0.77006 D30 -1.21476 0.00007 0.00000 -0.02011 -0.02007 -1.23482 D31 1.19675 0.00049 0.00000 -0.02715 -0.02628 1.17047 D32 -1.75136 0.00072 0.00000 -0.01365 -0.01296 -1.76432 D33 1.65963 -0.00056 0.00000 -0.02358 -0.02440 1.63523 D34 -1.28849 -0.00032 0.00000 -0.01008 -0.01107 -1.29956 D35 2.95585 -0.00137 0.00000 -0.00577 -0.00589 2.94995 D36 0.00773 -0.00114 0.00000 0.00772 0.00743 0.01516 D37 -0.53006 0.00006 0.00000 -0.10664 -0.10585 -0.63591 D38 2.80501 0.00030 0.00000 -0.09314 -0.09253 2.71249 D39 -1.03009 0.00007 0.00000 0.00870 0.00785 -1.02224 D40 -3.04794 -0.00043 0.00000 0.01300 0.01289 -3.03505 D41 3.11698 -0.00007 0.00000 0.00801 0.00767 3.12465 D42 1.09913 -0.00058 0.00000 0.01231 0.01272 1.11184 D43 1.10396 -0.00059 0.00000 -0.00503 -0.00551 1.09845 D44 -0.91389 -0.00109 0.00000 -0.00073 -0.00046 -0.91435 D45 2.69298 -0.00035 0.00000 0.09788 0.09729 2.79027 D46 -1.59210 -0.00038 0.00000 0.10499 0.10454 -1.48756 D47 0.52053 -0.00020 0.00000 0.09895 0.09810 0.61864 D48 0.96992 -0.00029 0.00000 0.02633 0.02672 0.99664 D49 2.96803 -0.00032 0.00000 0.03344 0.03396 3.00200 D50 -1.20252 -0.00014 0.00000 0.02740 0.02753 -1.17499 D51 0.80624 0.00001 0.00000 0.01849 0.01823 0.82447 D52 2.80435 -0.00002 0.00000 0.02560 0.02547 2.82983 D53 -1.36620 0.00017 0.00000 0.01956 0.01904 -1.34716 D54 -0.77058 0.00097 0.00000 0.00217 0.00201 -0.76857 D55 1.22753 0.00094 0.00000 0.00928 0.00925 1.23678 D56 -2.94302 0.00113 0.00000 0.00323 0.00282 -2.94020 D57 0.00981 0.00018 0.00000 -0.00419 -0.00414 0.00567 D58 -1.66310 0.00464 0.00000 -0.14888 -0.14831 -1.81141 D59 1.93946 0.00181 0.00000 0.00072 0.00060 1.94006 D60 1.58551 -0.00488 0.00000 0.13325 0.13256 1.71806 D61 -0.08740 -0.00043 0.00000 -0.01144 -0.01162 -0.09901 D62 -2.76802 -0.00326 0.00000 0.13815 0.13729 -2.63073 D63 -1.91650 -0.00160 0.00000 0.00005 0.00024 -1.91626 D64 2.69378 0.00286 0.00000 -0.14464 -0.14393 2.54985 D65 0.01316 0.00002 0.00000 0.00495 0.00498 0.01813 D66 -1.99269 -0.00035 0.00000 0.01854 0.01906 -1.97364 D67 2.86544 0.00252 0.00000 -0.08909 -0.08958 2.77587 D68 -0.00732 -0.00040 0.00000 0.01268 0.01253 0.00521 D69 2.21466 -0.00390 0.00000 0.09905 0.09811 2.31277 D70 -0.34747 0.00061 0.00000 0.00803 0.00724 -0.34023 D71 -1.39304 -0.00094 0.00000 -0.05001 -0.04869 -1.44173 D72 1.98408 0.00098 0.00000 -0.01164 -0.01230 1.97179 D73 -0.01348 0.00035 0.00000 -0.02061 -0.02058 -0.03406 D74 -2.80904 -0.00244 0.00000 0.09272 0.09286 -2.71618 D75 -0.03577 0.00014 0.00000 0.00089 0.00081 -0.03496 D76 2.12870 0.00007 0.00000 -0.00074 -0.00071 2.12799 D77 -2.13228 0.00001 0.00000 0.00554 0.00573 -2.12655 D78 -2.20442 0.00013 0.00000 0.00319 0.00307 -2.20135 D79 -0.03995 0.00006 0.00000 0.00157 0.00155 -0.03840 D80 1.98225 0.00000 0.00000 0.00785 0.00799 1.99025 D81 2.05578 0.00016 0.00000 -0.00376 -0.00404 2.05174 D82 -2.06294 0.00009 0.00000 -0.00538 -0.00556 -2.06850 D83 -0.04073 0.00003 0.00000 0.00089 0.00089 -0.03985 D84 -0.00107 0.00060 0.00000 -0.02471 -0.02460 -0.02567 D85 -2.03139 0.00023 0.00000 -0.02585 -0.02571 -2.05710 D86 2.03948 0.00009 0.00000 -0.02367 -0.02372 2.01577 D87 0.00868 -0.00059 0.00000 0.02769 0.02766 0.03634 D88 2.03848 -0.00023 0.00000 0.02831 0.02823 2.06671 D89 -2.03082 -0.00008 0.00000 0.02769 0.02780 -2.00302 Item Value Threshold Converged? Maximum Force 0.015628 0.000450 NO RMS Force 0.002076 0.000300 NO Maximum Displacement 0.132633 0.001800 NO RMS Displacement 0.033249 0.001200 NO Predicted change in Energy= 6.961358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.054570 -0.636500 -0.715799 2 6 0 -1.160716 -1.351563 0.044294 3 6 0 -1.047751 1.354445 0.163710 4 6 0 -2.004672 0.785007 -0.648452 5 1 0 -2.656790 -1.111520 -1.484145 6 1 0 -2.572432 1.373890 -1.360831 7 6 0 0.628481 -0.640931 -1.046486 8 1 0 0.309787 -1.341306 -1.789577 9 6 0 0.635624 0.740178 -0.960313 10 1 0 0.390204 1.521102 -1.653380 11 1 0 -0.841751 2.424224 0.123267 12 1 0 -1.012415 -2.419122 -0.113529 13 6 0 -0.684715 0.693859 1.471185 14 1 0 0.307566 1.045595 1.815768 15 1 0 -1.411900 1.043149 2.234323 16 6 0 -0.723006 -0.845242 1.393640 17 1 0 0.262263 -1.277051 1.660932 18 1 0 -1.438360 -1.234799 2.148425 19 8 0 1.678583 -1.173371 -0.270717 20 8 0 1.715219 1.148918 -0.137554 21 6 0 2.374662 -0.052437 0.338754 22 1 0 3.409738 -0.048389 -0.028009 23 1 0 2.252122 -0.114575 1.427707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374056 0.000000 3 C 2.398141 2.710995 0.000000 4 C 1.423976 2.399393 1.378247 0.000000 5 H 1.085665 2.152205 3.374228 2.172661 0.000000 6 H 2.173917 3.375709 2.156213 1.084721 2.489896 7 C 2.703356 2.212696 2.873299 3.020798 3.347537 8 H 2.690712 2.350652 3.595179 3.343664 2.991098 9 C 3.031860 2.934527 2.115302 2.659028 3.813551 10 H 3.392820 3.679627 2.323210 2.699471 4.030324 11 H 3.397498 3.790058 1.090183 2.152897 4.287146 12 H 2.150943 1.089304 3.783902 3.396639 2.508461 13 C 2.903318 2.538965 1.509191 2.498690 3.985278 14 H 3.849410 3.322700 2.159066 3.389208 4.932542 15 H 3.455063 3.254837 2.125311 2.954387 4.474299 16 C 2.503271 1.506215 2.541025 2.910415 3.477365 17 H 3.380365 2.154980 3.298876 3.837230 4.294156 18 H 2.990226 2.125579 3.285704 3.496118 3.833449 19 O 3.797731 2.862272 3.743191 4.188591 4.502409 20 O 4.211103 3.815294 2.786934 3.772404 5.102680 21 C 4.590350 3.778007 3.704439 4.566668 5.455285 22 H 5.538736 4.753161 4.676955 5.513196 6.328771 23 H 4.838865 3.884769 3.826861 4.820786 5.793979 6 7 8 9 10 6 H 0.000000 7 C 3.795281 0.000000 8 H 3.982875 1.069708 0.000000 9 C 3.294485 1.383813 2.264161 0.000000 10 H 2.980682 2.258204 2.866775 1.072575 0.000000 11 H 2.510180 3.595146 4.377697 2.488532 2.343036 12 H 4.286765 2.593243 2.391452 3.662547 4.456888 13 C 3.470768 3.137644 3.970327 2.767240 3.406272 14 H 4.300343 3.337642 4.323866 2.812032 3.502560 15 H 3.792275 4.214615 4.984135 3.806552 4.311641 16 C 3.991495 2.796868 3.383136 3.146510 4.015365 17 H 4.918743 2.805152 3.451435 3.328594 4.339435 18 H 4.517328 3.851229 4.309898 4.226842 5.039083 19 O 5.074250 1.409973 2.051522 2.285821 3.291180 20 O 4.464411 2.282699 3.302368 1.417577 2.047417 21 C 5.421876 2.305291 3.233371 2.310859 3.222220 22 H 6.291713 3.020562 3.792685 3.030963 3.771303 23 H 5.767824 3.005810 3.953284 3.007708 3.954147 11 12 13 14 15 11 H 0.000000 12 H 4.852133 0.000000 13 C 2.199024 3.508469 0.000000 14 H 2.467004 4.179569 1.107735 0.000000 15 H 2.586309 4.202299 1.110487 1.769677 0.000000 16 C 3.509609 2.198275 1.541529 2.194433 2.178840 17 H 4.157247 2.465328 2.194826 2.328242 2.918035 18 H 4.224412 2.588530 2.178614 2.891213 2.279720 19 O 4.410215 2.969524 3.479360 3.340197 4.554039 20 O 2.869239 4.491266 2.924859 2.409902 3.926304 21 C 4.065169 4.156688 3.346513 2.767694 4.373962 22 H 4.920555 5.018280 4.423015 3.770913 5.436708 23 H 4.209408 4.282937 3.046386 2.297364 3.926322 16 17 18 19 20 16 C 0.000000 17 H 1.108449 0.000000 18 H 1.110489 1.769620 0.000000 19 O 2.940303 2.397494 3.946056 0.000000 20 O 3.502309 3.351262 4.566494 2.326392 0.000000 21 C 3.367028 2.776701 4.383153 1.453436 1.450858 22 H 4.442481 3.777397 5.445043 2.078796 2.077725 23 H 3.063727 2.316308 3.923518 2.081980 2.082000 21 22 23 21 C 0.000000 22 H 1.098141 0.000000 23 H 1.097587 1.861066 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045640 -0.650526 -0.725108 2 6 0 -1.155723 -1.354254 0.050034 3 6 0 -1.052646 1.353259 0.140855 4 6 0 -2.000974 0.771790 -0.672860 5 1 0 -2.639952 -1.135908 -1.493136 6 1 0 -2.564788 1.350967 -1.396246 7 6 0 0.640040 -0.649488 -1.033739 8 1 0 0.329777 -1.358977 -1.771734 9 6 0 0.641931 0.732493 -0.962576 10 1 0 0.399654 1.504999 -1.666106 11 1 0 -0.849841 2.423225 0.090436 12 1 0 -1.002618 -2.422959 -0.094919 13 6 0 -0.698209 0.708165 1.458385 14 1 0 0.290041 1.066979 1.807229 15 1 0 -1.432793 1.063276 2.211686 16 6 0 -0.730798 -0.831810 1.397317 17 1 0 0.253654 -1.257354 1.677364 18 1 0 -1.451052 -1.215548 2.150421 19 8 0 1.685470 -1.169907 -0.243634 20 8 0 1.713370 1.153804 -0.135508 21 6 0 2.372821 -0.040063 0.359258 22 1 0 3.410860 -0.036508 0.000964 23 1 0 2.241530 -0.090766 1.447784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9047872 1.0937619 1.0184747 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2898280499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Transition_state\exer2_exo_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005325 0.001979 -0.001592 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.545388292102E-02 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9999 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 -0.001407421 0.006131180 -0.003321203 2 6 -0.006766764 -0.005678008 0.007917561 3 6 -0.007926847 0.005441139 0.009457135 4 6 -0.001829667 -0.005894370 -0.004103324 5 1 -0.000259239 0.000171264 0.000076273 6 1 -0.000262220 -0.000150026 0.000062951 7 6 0.007766411 -0.002297158 -0.004472390 8 1 -0.001259765 -0.000222996 -0.000944759 9 6 0.010620081 0.001991759 -0.004671255 10 1 -0.001484250 0.000109595 -0.001395325 11 1 -0.000077569 0.000672741 0.000323205 12 1 0.000055218 -0.000164892 0.000064802 13 6 0.000961695 -0.000586140 -0.000150664 14 1 0.000102063 -0.000266445 -0.000230101 15 1 0.000168969 0.000106143 0.000153889 16 6 0.000913412 0.000445575 -0.000169907 17 1 0.000119982 0.000316052 -0.000178474 18 1 0.000145913 -0.000159636 0.000091183 19 8 0.000340015 -0.000330568 0.000279438 20 8 0.000380072 0.000367919 0.000571410 21 6 -0.000325536 -0.000014716 0.000689026 22 1 -0.000029795 0.000018201 -0.000062303 23 1 0.000055244 -0.000006613 0.000012831 ------------------------------------------------------------------- Cartesian Forces: Max 0.010620081 RMS 0.003102204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005986999 RMS 0.001087673 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 --- -0.02803 0.00191 0.00378 0.00491 0.00545 Eigenvalues --- 0.00806 0.00848 0.01046 0.01255 0.01332 Eigenvalues --- 0.01455 0.01792 0.01895 0.01927 0.02220 Eigenvalues --- 0.02621 0.02639 0.02776 0.03033 0.03394 Eigenvalues --- 0.04323 0.05185 0.05313 0.05453 0.05689 Eigenvalues --- 0.06228 0.06402 0.06727 0.06961 0.07468 Eigenvalues --- 0.07662 0.08538 0.08942 0.09192 0.10220 Eigenvalues --- 0.10239 0.10506 0.11450 0.13779 0.20173 Eigenvalues --- 0.22238 0.23460 0.23728 0.23965 0.24482 Eigenvalues --- 0.25049 0.25083 0.25140 0.25566 0.26511 Eigenvalues --- 0.26972 0.27627 0.28278 0.30792 0.31994 Eigenvalues --- 0.32858 0.34754 0.36396 0.37432 0.42146 Eigenvalues --- 0.53827 0.55656 0.63285 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D60 1 -0.47162 -0.47021 0.22485 -0.21766 0.21725 D58 D74 D67 D69 A34 1 -0.21486 0.16415 -0.16354 0.15986 -0.15646 RFO step: Lambda0=2.712206094D-03 Lambda=-8.90123295D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02053469 RMS(Int)= 0.00085612 Iteration 2 RMS(Cart)= 0.00061245 RMS(Int)= 0.00049532 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00049532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59659 0.00487 0.00000 0.02945 0.02944 2.62603 R2 2.69092 -0.00280 0.00000 -0.03941 -0.03936 2.65157 R3 2.05161 0.00001 0.00000 0.00008 0.00008 2.05169 R4 4.18139 0.00599 0.00000 -0.12371 -0.12417 4.05722 R5 4.44209 0.00308 0.00000 0.04453 0.04486 4.48695 R6 2.05849 0.00016 0.00000 -0.00080 -0.00080 2.05769 R7 2.84633 0.00057 0.00000 0.00164 0.00170 2.84803 R8 2.60451 0.00500 0.00000 0.03107 0.03114 2.63565 R9 3.99734 0.00583 0.00000 -0.09662 -0.09740 3.89994 R10 4.39023 0.00263 0.00000 0.04934 0.04923 4.43946 R11 2.06015 0.00027 0.00000 0.00096 0.00110 2.06124 R12 2.85196 0.00056 0.00000 0.00225 0.00222 2.85418 R13 2.04982 0.00001 0.00000 -0.00009 -0.00009 2.04973 R14 2.02146 0.00022 0.00000 0.00389 0.00436 2.02582 R15 2.61503 0.00339 0.00000 0.03612 0.03646 2.65149 R16 2.66446 0.00039 0.00000 -0.00065 -0.00051 2.66395 R17 2.02687 0.00042 0.00000 0.00453 0.00496 2.03183 R18 2.67883 0.00054 0.00000 0.00074 0.00089 2.67972 R19 4.42770 0.00180 0.00000 0.09767 0.09801 4.52571 R20 2.09332 -0.00006 0.00000 -0.00028 -0.00028 2.09303 R21 2.09852 0.00003 0.00000 -0.00068 -0.00068 2.09783 R22 2.91307 0.00051 0.00000 -0.00058 -0.00054 2.91253 R23 2.09467 -0.00006 0.00000 -0.00059 -0.00059 2.09407 R24 2.09852 0.00002 0.00000 -0.00040 -0.00040 2.09812 R25 2.74660 0.00064 0.00000 -0.00098 -0.00134 2.74525 R26 2.74172 0.00058 0.00000 -0.00174 -0.00209 2.73963 R27 2.07519 -0.00001 0.00000 0.00004 0.00004 2.07523 R28 2.07414 0.00001 0.00000 0.00035 0.00035 2.07449 A1 2.06070 0.00032 0.00000 -0.00371 -0.00387 2.05683 A2 2.12309 0.00006 0.00000 -0.00933 -0.00933 2.11376 A3 2.08253 -0.00030 0.00000 0.01615 0.01617 2.09869 A4 1.65709 0.00000 0.00000 0.00629 0.00594 1.66303 A5 1.54391 0.00004 0.00000 -0.00191 -0.00119 1.54272 A6 2.11581 0.00031 0.00000 -0.00675 -0.00686 2.10895 A7 2.10560 -0.00033 0.00000 -0.00935 -0.00975 2.09585 A8 1.70444 -0.00027 0.00000 0.00359 0.00331 1.70775 A9 1.66964 -0.00025 0.00000 0.02985 0.03063 1.70027 A10 1.37564 0.00012 0.00000 0.00708 0.00736 1.38300 A11 2.11255 -0.00050 0.00000 0.03319 0.03221 2.14476 A12 2.00388 0.00020 0.00000 0.00192 0.00153 2.00541 A13 1.69051 -0.00011 0.00000 0.00247 0.00203 1.69254 A14 1.56928 -0.00011 0.00000 -0.00084 -0.00040 1.56888 A15 2.11153 0.00039 0.00000 -0.00961 -0.00984 2.10168 A16 2.09057 -0.00025 0.00000 -0.00871 -0.00892 2.08165 A17 1.68592 -0.00065 0.00000 0.02487 0.02466 1.71058 A18 1.71309 -0.00030 0.00000 0.01891 0.01955 1.73264 A19 2.16532 -0.00043 0.00000 0.01817 0.01747 2.18280 A20 2.00006 0.00030 0.00000 -0.00102 -0.00169 1.99837 A21 2.05403 0.00029 0.00000 -0.00266 -0.00276 2.05126 A22 2.08581 -0.00031 0.00000 0.01661 0.01656 2.10237 A23 2.12481 0.00011 0.00000 -0.00997 -0.01004 2.11477 A24 1.86922 -0.00063 0.00000 0.00013 -0.00018 1.86903 A25 1.78208 0.00091 0.00000 0.00219 0.00214 1.78422 A26 2.34375 0.00023 0.00000 -0.03378 -0.03533 2.30842 A27 1.93569 0.00069 0.00000 0.00050 -0.00242 1.93327 A28 1.91642 -0.00031 0.00000 -0.00659 -0.00688 1.90953 A29 1.89527 -0.00035 0.00000 0.00154 0.00170 1.89697 A30 1.78639 0.00074 0.00000 0.00539 0.00522 1.79161 A31 2.32573 0.00036 0.00000 -0.04131 -0.04242 2.28331 A32 1.90482 -0.00029 0.00000 -0.00662 -0.00700 1.89782 A33 1.91704 0.00072 0.00000 0.00238 -0.00034 1.91670 A34 1.48166 0.00131 0.00000 -0.06997 -0.06987 1.41179 A35 1.92409 -0.00013 0.00000 -0.00184 -0.00176 1.92233 A36 1.87566 -0.00004 0.00000 0.00538 0.00541 1.88107 A37 1.96867 0.00039 0.00000 -0.00517 -0.00537 1.96330 A38 1.84724 0.00008 0.00000 0.00028 0.00025 1.84749 A39 1.93363 -0.00002 0.00000 0.00141 0.00136 1.93499 A40 1.90959 -0.00031 0.00000 0.00045 0.00061 1.91020 A41 1.96916 0.00047 0.00000 -0.00486 -0.00494 1.96421 A42 1.92131 -0.00021 0.00000 -0.00087 -0.00086 1.92045 A43 1.87945 -0.00002 0.00000 0.00401 0.00406 1.88351 A44 1.93343 0.00002 0.00000 0.00114 0.00109 1.93452 A45 1.90928 -0.00040 0.00000 0.00073 0.00083 1.91011 A46 1.84630 0.00010 0.00000 0.00028 0.00026 1.84656 A47 1.87147 -0.00003 0.00000 0.00468 0.00482 1.87629 A48 1.87333 -0.00009 0.00000 0.00418 0.00438 1.87771 A49 1.85799 0.00073 0.00000 0.00305 0.00260 1.86059 A50 1.89042 -0.00011 0.00000 -0.00246 -0.00245 1.88797 A51 1.89537 -0.00021 0.00000 0.00101 0.00121 1.89657 A52 1.89201 -0.00015 0.00000 -0.00214 -0.00213 1.88988 A53 1.89847 -0.00020 0.00000 0.00144 0.00163 1.90010 A54 2.02284 0.00002 0.00000 -0.00057 -0.00058 2.02226 D1 -1.14116 -0.00053 0.00000 -0.00274 -0.00322 -1.14438 D2 -1.59718 -0.00017 0.00000 -0.00117 -0.00025 -1.59743 D3 -2.92235 -0.00028 0.00000 -0.00955 -0.00940 -2.93175 D4 0.59679 -0.00089 0.00000 0.03452 0.03449 0.63128 D5 1.80273 -0.00011 0.00000 0.01713 0.01648 1.81921 D6 1.34671 0.00026 0.00000 0.01870 0.01945 1.36616 D7 0.02154 0.00015 0.00000 0.01031 0.01030 0.03184 D8 -2.74251 -0.00046 0.00000 0.05438 0.05419 -2.68832 D9 0.01508 -0.00006 0.00000 -0.00022 -0.00022 0.01485 D10 2.95466 0.00037 0.00000 0.01996 0.02005 2.97470 D11 -2.93354 -0.00052 0.00000 -0.01670 -0.01680 -2.95033 D12 0.00604 -0.00009 0.00000 0.00348 0.00347 0.00952 D13 1.00943 -0.00015 0.00000 0.00762 0.00791 1.01734 D14 3.02304 -0.00034 0.00000 0.00130 0.00111 3.02415 D15 -3.13646 0.00012 0.00000 0.00271 0.00279 -3.13367 D16 -1.12285 -0.00007 0.00000 -0.00361 -0.00401 -1.12686 D17 -1.11133 0.00023 0.00000 0.01123 0.01139 -1.09994 D18 0.90228 0.00004 0.00000 0.00491 0.00459 0.90687 D19 -0.55660 0.00079 0.00000 -0.03654 -0.03654 -0.59314 D20 -2.72621 0.00058 0.00000 -0.03383 -0.03373 -2.75994 D21 1.55208 0.00058 0.00000 -0.03592 -0.03583 1.51626 D22 1.17429 0.00057 0.00000 -0.01257 -0.01284 1.16145 D23 -0.99532 0.00036 0.00000 -0.00986 -0.01003 -1.00535 D24 -3.00021 0.00036 0.00000 -0.01195 -0.01213 -3.01234 D25 1.33997 0.00016 0.00000 -0.01959 -0.01974 1.32023 D26 -0.82964 -0.00005 0.00000 -0.01688 -0.01693 -0.84657 D27 -2.83453 -0.00005 0.00000 -0.01896 -0.01902 -2.85356 D28 2.93968 0.00019 0.00000 0.00646 0.00642 2.94610 D29 0.77006 -0.00003 0.00000 0.00917 0.00923 0.77930 D30 -1.23482 -0.00003 0.00000 0.00708 0.00714 -1.22769 D31 1.17047 0.00048 0.00000 -0.00795 -0.00766 1.16281 D32 -1.76432 0.00010 0.00000 -0.03190 -0.03136 -1.79568 D33 1.63523 0.00023 0.00000 -0.01168 -0.01242 1.62281 D34 -1.29956 -0.00016 0.00000 -0.03562 -0.03611 -1.33567 D35 2.94995 -0.00026 0.00000 0.02089 0.02047 2.97042 D36 0.01516 -0.00065 0.00000 -0.00305 -0.00323 0.01193 D37 -0.63591 0.00097 0.00000 -0.02954 -0.02959 -0.66550 D38 2.71249 0.00058 0.00000 -0.05349 -0.05329 2.65920 D39 -1.02224 0.00016 0.00000 0.00530 0.00490 -1.01735 D40 -3.03505 0.00027 0.00000 0.00958 0.00963 -3.02541 D41 3.12465 -0.00009 0.00000 0.00929 0.00907 3.13371 D42 1.11184 0.00003 0.00000 0.01358 0.01380 1.12565 D43 1.09845 -0.00019 0.00000 0.00120 0.00075 1.09921 D44 -0.91435 -0.00008 0.00000 0.00549 0.00549 -0.90886 D45 2.79027 -0.00076 0.00000 0.01970 0.01951 2.80978 D46 -1.48756 -0.00075 0.00000 0.02205 0.02189 -1.46568 D47 0.61864 -0.00092 0.00000 0.02306 0.02299 0.64162 D48 0.99664 -0.00038 0.00000 0.00747 0.00762 1.00426 D49 3.00200 -0.00037 0.00000 0.00982 0.00999 3.01199 D50 -1.17499 -0.00054 0.00000 0.01083 0.01109 -1.16389 D51 0.82447 0.00003 0.00000 0.01303 0.01311 0.83758 D52 2.82983 0.00004 0.00000 0.01539 0.01548 2.84531 D53 -1.34716 -0.00013 0.00000 0.01640 0.01658 -1.33058 D54 -0.76857 0.00043 0.00000 -0.02962 -0.02957 -0.79814 D55 1.23678 0.00044 0.00000 -0.02727 -0.02720 1.20958 D56 -2.94020 0.00027 0.00000 -0.02626 -0.02610 -2.96630 D57 0.00567 0.00000 0.00000 -0.00617 -0.00615 -0.00047 D58 -1.81141 0.00236 0.00000 -0.09150 -0.09074 -1.90215 D59 1.94006 0.00055 0.00000 -0.00236 -0.00266 1.93740 D60 1.71806 -0.00235 0.00000 0.09786 0.09687 1.81493 D61 -0.09901 0.00001 0.00000 0.01252 0.01227 -0.08674 D62 -2.63073 -0.00180 0.00000 0.10167 0.10035 -2.53038 D63 -1.91626 -0.00059 0.00000 -0.00574 -0.00538 -1.92164 D64 2.54985 0.00177 0.00000 -0.09108 -0.08997 2.45987 D65 0.01813 -0.00004 0.00000 -0.00193 -0.00190 0.01624 D66 -1.97364 0.00032 0.00000 0.02535 0.02585 -1.94779 D67 2.77587 0.00119 0.00000 -0.06394 -0.06470 2.71117 D68 0.00521 -0.00007 0.00000 0.02400 0.02400 0.02921 D69 2.31277 -0.00182 0.00000 0.05535 0.05359 2.36637 D70 -0.34023 -0.00003 0.00000 0.00491 0.00446 -0.33576 D71 -1.44173 -0.00025 0.00000 -0.03659 -0.03702 -1.47875 D72 1.97179 -0.00001 0.00000 -0.01936 -0.01951 1.95228 D73 -0.03406 0.00015 0.00000 -0.02105 -0.02112 -0.05517 D74 -2.71618 -0.00117 0.00000 0.06173 0.06267 -2.65351 D75 -0.03496 0.00005 0.00000 0.00770 0.00775 -0.02721 D76 2.12799 0.00014 0.00000 0.00384 0.00380 2.13179 D77 -2.12655 0.00004 0.00000 0.00528 0.00525 -2.12130 D78 -2.20135 -0.00006 0.00000 0.01289 0.01299 -2.18836 D79 -0.03840 0.00004 0.00000 0.00903 0.00905 -0.02936 D80 1.99025 -0.00006 0.00000 0.01047 0.01050 2.00075 D81 2.05174 0.00004 0.00000 0.01146 0.01153 2.06327 D82 -2.06850 0.00013 0.00000 0.00760 0.00758 -2.06091 D83 -0.03985 0.00003 0.00000 0.00904 0.00903 -0.03081 D84 -0.02567 0.00015 0.00000 -0.03608 -0.03629 -0.06196 D85 -2.05710 0.00000 0.00000 -0.03396 -0.03395 -2.09105 D86 2.01577 0.00019 0.00000 -0.03228 -0.03239 1.98337 D87 0.03634 -0.00016 0.00000 0.03515 0.03536 0.07170 D88 2.06671 0.00001 0.00000 0.03281 0.03280 2.09951 D89 -2.00302 -0.00020 0.00000 0.03161 0.03173 -1.97129 Item Value Threshold Converged? Maximum Force 0.005987 0.000450 NO RMS Force 0.001088 0.000300 NO Maximum Displacement 0.095498 0.001800 NO RMS Displacement 0.020559 0.001200 NO Predicted change in Energy= 1.010038D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.043081 -0.627054 -0.718277 2 6 0 -1.121735 -1.341708 0.037680 3 6 0 -1.021867 1.350719 0.158457 4 6 0 -2.000436 0.773823 -0.650773 5 1 0 -2.661195 -1.120165 -1.462277 6 1 0 -2.590149 1.375402 -1.334041 7 6 0 0.599545 -0.651381 -1.044078 8 1 0 0.333524 -1.320395 -1.838352 9 6 0 0.609441 0.748739 -0.953102 10 1 0 0.414369 1.502688 -1.694425 11 1 0 -0.840511 2.425767 0.124571 12 1 0 -0.978359 -2.409452 -0.120524 13 6 0 -0.673437 0.697987 1.475173 14 1 0 0.315563 1.051923 1.826393 15 1 0 -1.406871 1.047879 2.231499 16 6 0 -0.710216 -0.840897 1.398278 17 1 0 0.269981 -1.273308 1.681471 18 1 0 -1.438331 -1.230687 2.140325 19 8 0 1.662142 -1.177856 -0.281864 20 8 0 1.702109 1.144704 -0.140604 21 6 0 2.345435 -0.060009 0.345781 22 1 0 3.387663 -0.057708 -0.000219 23 1 0 2.201586 -0.125447 1.432118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389633 0.000000 3 C 2.392306 2.696984 0.000000 4 C 1.403150 2.391977 1.394726 0.000000 5 H 1.085707 2.160762 3.379267 2.163870 0.000000 6 H 2.165243 3.379430 2.165102 1.084672 2.499869 7 C 2.662744 2.146988 2.843144 2.990952 3.320704 8 H 2.717267 2.374391 3.599886 3.353127 3.024875 9 C 2.997302 2.889393 2.063761 2.627449 3.801200 10 H 3.395250 3.667478 2.349264 2.729787 4.048746 11 H 3.387666 3.778955 1.090764 2.162291 4.290292 12 H 2.160528 1.088881 3.770757 3.385120 2.508884 13 C 2.905664 2.535294 1.510365 2.507254 3.985659 14 H 3.854544 3.315839 2.158705 3.402578 4.939069 15 H 3.451282 3.256420 2.130128 2.955490 4.462928 16 C 2.510391 1.507112 2.537216 2.910429 3.473771 17 H 3.395097 2.154901 3.297568 3.845113 4.300976 18 H 2.983572 2.129242 3.280991 3.481989 3.806094 19 O 3.771275 2.806943 3.713688 4.166488 4.481958 20 O 4.183213 3.766713 2.748076 3.755884 5.090665 21 C 4.551135 3.709306 3.655676 4.535967 5.427647 22 H 5.507516 4.688791 4.631716 5.490562 6.313090 23 H 4.784664 3.803710 3.767218 4.775365 5.745749 6 7 8 9 10 6 H 0.000000 7 C 3.790260 0.000000 8 H 4.008680 1.072016 0.000000 9 C 3.282560 1.403107 2.267402 0.000000 10 H 3.028730 2.257710 2.827906 1.075199 0.000000 11 H 2.508395 3.592817 4.389209 2.464988 2.394900 12 H 4.289010 2.536444 2.420333 3.631592 4.440911 13 C 3.467616 3.128563 4.008402 2.746793 3.446334 14 H 4.305362 3.349849 4.365612 2.811383 3.550931 15 H 3.771007 4.200309 5.020098 3.781095 4.351626 16 C 3.988947 2.777858 3.434397 3.130084 4.040037 17 H 4.928419 2.814964 3.520711 3.338394 4.373062 18 H 4.493284 3.824782 4.356304 4.204853 5.060548 19 O 5.070323 1.409702 2.051388 2.295759 3.276825 20 O 4.461052 2.292996 3.291213 1.418049 2.049582 21 C 5.407606 2.308585 3.225957 2.314054 3.214573 22 H 6.290240 3.035735 3.781649 3.045793 3.761069 23 H 5.732792 2.995779 3.951396 2.998066 3.952245 11 12 13 14 15 11 H 0.000000 12 H 4.843388 0.000000 13 C 2.199378 3.506480 0.000000 14 H 2.473894 4.176821 1.107586 0.000000 15 H 2.580404 4.203424 1.110125 1.769436 0.000000 16 C 3.508618 2.199778 1.541243 2.195056 2.178775 17 H 4.164166 2.469081 2.195131 2.330188 2.915865 18 H 4.217856 2.590849 2.178824 2.895687 2.280606 19 O 4.406196 2.918065 3.472880 3.351110 4.548596 20 O 2.859433 4.451666 2.907492 2.408359 3.911777 21 C 4.047007 4.096942 3.311144 2.747541 4.343172 22 H 4.905168 4.960577 4.386387 3.742404 5.402818 23 H 4.180039 4.211820 2.990929 2.258038 3.877714 16 17 18 19 20 16 C 0.000000 17 H 1.108135 0.000000 18 H 1.110280 1.769377 0.000000 19 O 2.926517 2.408715 3.934809 0.000000 20 O 3.482826 3.349287 4.550547 2.327195 0.000000 21 C 3.324837 2.750213 4.348306 1.452726 1.449749 22 H 4.400204 3.745091 5.408145 2.076410 2.075233 23 H 2.998601 2.260721 3.869381 2.082378 2.082358 21 22 23 21 C 0.000000 22 H 1.098162 0.000000 23 H 1.097771 1.860902 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.031863 -0.663692 -0.708750 2 6 0 -1.107971 -1.348820 0.071060 3 6 0 -1.032274 1.346707 0.117231 4 6 0 -2.001817 0.738844 -0.680108 5 1 0 -2.642020 -1.182786 -1.441560 6 1 0 -2.593455 1.315916 -1.382579 7 6 0 0.612423 -0.673580 -1.021577 8 1 0 0.356128 -1.366771 -1.798118 9 6 0 0.609616 0.728562 -0.969601 10 1 0 0.411545 1.459831 -1.732534 11 1 0 -0.860178 2.421965 0.054241 12 1 0 -0.954483 -2.419234 -0.056672 13 6 0 -0.684530 0.733983 1.453213 14 1 0 0.299617 1.106330 1.798984 15 1 0 -1.424660 1.098246 2.196112 16 6 0 -0.707457 -0.806711 1.419056 17 1 0 0.275104 -1.222345 1.718696 18 1 0 -1.435720 -1.182164 2.168314 19 8 0 1.675881 -1.169179 -0.240106 20 8 0 1.694820 1.156675 -0.163429 21 6 0 2.346307 -0.028273 0.359290 22 1 0 3.390140 -0.026334 0.018161 23 1 0 2.197769 -0.064740 1.446354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9049284 1.1099036 1.0348581 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1426058941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Transition_state\exer2_exo_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.008461 -0.002478 -0.002396 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.620850348690E-02 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9998 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 -0.006419289 0.011148349 -0.005606687 2 6 0.015564637 -0.001932542 -0.000547024 3 6 0.015431109 0.001096713 -0.000578249 4 6 -0.006902125 -0.010052649 -0.006434151 5 1 -0.000694397 -0.000091258 0.000435692 6 1 -0.000621005 0.000094640 0.000389987 7 6 -0.009035852 -0.013808608 0.005668035 8 1 0.000221300 0.000407709 -0.001866834 9 6 -0.007619727 0.013598086 0.007250899 10 1 0.000024567 -0.000235091 -0.001972687 11 1 -0.000570142 0.000491012 0.000361532 12 1 -0.000735049 -0.000505803 0.000407778 13 6 -0.001300934 -0.000094116 0.000982773 14 1 0.000102526 -0.000133506 -0.000282004 15 1 0.000241005 0.000030296 0.000305957 16 6 -0.001221603 -0.000038186 0.000979989 17 1 0.000115243 0.000170159 -0.000252285 18 1 0.000240377 -0.000092029 0.000274675 19 8 0.001595806 -0.000031381 0.000149547 20 8 0.001372165 0.000017622 0.000190040 21 6 0.000167041 -0.000048858 0.000202067 22 1 -0.000015704 0.000015124 -0.000050616 23 1 0.000060053 -0.000005683 -0.000008435 ------------------------------------------------------------------- Cartesian Forces: Max 0.015564637 RMS 0.004652714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010469286 RMS 0.001678584 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07281 0.00203 0.00391 0.00501 0.00568 Eigenvalues --- 0.00838 0.00918 0.01046 0.01301 0.01388 Eigenvalues --- 0.01725 0.01872 0.01913 0.01962 0.02232 Eigenvalues --- 0.02623 0.02645 0.02783 0.03033 0.03551 Eigenvalues --- 0.04321 0.05121 0.05279 0.05411 0.05686 Eigenvalues --- 0.06226 0.06399 0.06729 0.06970 0.07515 Eigenvalues --- 0.07637 0.08537 0.08938 0.09186 0.10200 Eigenvalues --- 0.10229 0.10503 0.11415 0.13762 0.20125 Eigenvalues --- 0.22116 0.23351 0.23714 0.23950 0.24428 Eigenvalues --- 0.25048 0.25082 0.25139 0.25554 0.26503 Eigenvalues --- 0.26965 0.27624 0.28267 0.30765 0.31962 Eigenvalues --- 0.32850 0.34741 0.35988 0.37321 0.42053 Eigenvalues --- 0.53816 0.55622 0.62267 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D60 D64 1 0.49743 0.46916 -0.21638 -0.20812 0.19966 D58 D67 D74 A34 D69 1 0.19384 0.17255 -0.16984 0.16629 -0.13932 RFO step: Lambda0=2.701390257D-03 Lambda=-9.49890243D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01425351 RMS(Int)= 0.00023923 Iteration 2 RMS(Cart)= 0.00025871 RMS(Int)= 0.00013924 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62603 0.01047 0.00000 -0.00278 -0.00279 2.62324 R2 2.65157 -0.00584 0.00000 0.00595 0.00593 2.65750 R3 2.05169 0.00014 0.00000 0.00016 0.00016 2.05185 R4 4.05722 -0.00667 0.00000 0.06738 0.06751 4.12473 R5 4.48695 -0.00201 0.00000 -0.00656 -0.00678 4.48017 R6 2.05769 0.00034 0.00000 0.00008 0.00008 2.05777 R7 2.84803 0.00069 0.00000 -0.00142 -0.00144 2.84659 R8 2.63565 0.01023 0.00000 -0.00496 -0.00497 2.63068 R9 3.89994 -0.00609 0.00000 0.09273 0.09287 3.99281 R10 4.43946 -0.00182 0.00000 0.00136 0.00120 4.44067 R11 2.06124 0.00081 0.00000 -0.00009 -0.00021 2.06104 R12 2.85418 0.00077 0.00000 -0.00278 -0.00273 2.85145 R13 2.04973 0.00014 0.00000 0.00059 0.00059 2.05032 R14 2.02582 0.00166 0.00000 0.00041 0.00055 2.02637 R15 2.65149 0.00907 0.00000 -0.00557 -0.00548 2.64601 R16 2.66395 0.00094 0.00000 -0.00040 -0.00038 2.66357 R17 2.03183 0.00157 0.00000 -0.00047 -0.00025 2.03158 R18 2.67972 0.00078 0.00000 -0.00488 -0.00483 2.67490 R19 4.52571 -0.00080 0.00000 0.01058 0.01059 4.53630 R20 2.09303 -0.00004 0.00000 0.00116 0.00116 2.09420 R21 2.09783 0.00006 0.00000 0.00007 0.00007 2.09790 R22 2.91253 0.00005 0.00000 -0.00054 -0.00050 2.91203 R23 2.09407 -0.00003 0.00000 0.00109 0.00109 2.09516 R24 2.09812 0.00006 0.00000 -0.00002 -0.00002 2.09811 R25 2.74525 0.00129 0.00000 0.00160 0.00150 2.74675 R26 2.73963 0.00129 0.00000 0.00296 0.00287 2.74250 R27 2.07523 0.00000 0.00000 0.00003 0.00003 2.07525 R28 2.07449 -0.00002 0.00000 -0.00036 -0.00036 2.07412 A1 2.05683 -0.00025 0.00000 0.00495 0.00481 2.06164 A2 2.11376 0.00022 0.00000 0.00028 0.00033 2.11409 A3 2.09869 0.00010 0.00000 -0.00374 -0.00368 2.09501 A4 1.66303 0.00064 0.00000 -0.00632 -0.00633 1.65670 A5 1.54272 -0.00011 0.00000 -0.00937 -0.00925 1.53346 A6 2.10895 0.00013 0.00000 0.00021 0.00020 2.10916 A7 2.09585 -0.00036 0.00000 0.00793 0.00762 2.10347 A8 1.70775 0.00000 0.00000 0.00789 0.00777 1.71552 A9 1.70027 -0.00004 0.00000 -0.02145 -0.02120 1.67907 A10 1.38300 0.00004 0.00000 0.01003 0.01006 1.39306 A11 2.14476 0.00081 0.00000 -0.01999 -0.02004 2.12472 A12 2.00541 -0.00002 0.00000 -0.00015 -0.00008 2.00534 A13 1.69254 0.00059 0.00000 -0.01092 -0.01092 1.68162 A14 1.56888 -0.00006 0.00000 -0.01591 -0.01562 1.55326 A15 2.10168 0.00000 0.00000 0.00309 0.00293 2.10461 A16 2.08165 -0.00034 0.00000 0.01090 0.01044 2.09209 A17 1.71058 0.00034 0.00000 0.00016 0.00009 1.71067 A18 1.73264 -0.00016 0.00000 -0.02426 -0.02395 1.70870 A19 2.18280 0.00059 0.00000 -0.02184 -0.02209 2.16071 A20 1.99837 -0.00003 0.00000 0.00249 0.00238 2.00076 A21 2.05126 -0.00018 0.00000 0.00613 0.00598 2.05725 A22 2.10237 0.00006 0.00000 -0.00454 -0.00449 2.09788 A23 2.11477 0.00020 0.00000 0.00008 0.00013 2.11490 A24 1.86903 -0.00018 0.00000 0.00251 0.00248 1.87151 A25 1.78422 0.00068 0.00000 0.00788 0.00789 1.79211 A26 2.30842 -0.00160 0.00000 0.00368 0.00332 2.31175 A27 1.93327 0.00154 0.00000 0.01266 0.01248 1.94574 A28 1.90953 -0.00106 0.00000 0.00031 0.00029 1.90982 A29 1.89697 -0.00045 0.00000 -0.00659 -0.00671 1.89026 A30 1.79161 0.00066 0.00000 0.00554 0.00563 1.79724 A31 2.28331 -0.00145 0.00000 0.00871 0.00776 2.29107 A32 1.89782 -0.00082 0.00000 0.00484 0.00471 1.90252 A33 1.91670 0.00127 0.00000 0.01972 0.01918 1.93587 A34 1.41179 -0.00214 0.00000 0.03805 0.03826 1.45005 A35 1.92233 -0.00033 0.00000 -0.00293 -0.00292 1.91941 A36 1.88107 0.00016 0.00000 0.00076 0.00081 1.88188 A37 1.96330 0.00042 0.00000 0.00574 0.00563 1.96893 A38 1.84749 0.00006 0.00000 -0.00071 -0.00073 1.84677 A39 1.93499 -0.00010 0.00000 -0.00422 -0.00412 1.93087 A40 1.91020 -0.00023 0.00000 0.00114 0.00110 1.91130 A41 1.96421 0.00040 0.00000 0.00576 0.00558 1.96979 A42 1.92045 -0.00028 0.00000 -0.00283 -0.00274 1.91771 A43 1.88351 0.00013 0.00000 0.00060 0.00062 1.88413 A44 1.93452 -0.00009 0.00000 -0.00399 -0.00389 1.93063 A45 1.91011 -0.00022 0.00000 0.00097 0.00097 1.91109 A46 1.84656 0.00005 0.00000 -0.00077 -0.00080 1.84577 A47 1.87629 0.00010 0.00000 -0.00232 -0.00225 1.87404 A48 1.87771 0.00004 0.00000 -0.00335 -0.00323 1.87448 A49 1.86059 0.00171 0.00000 0.00120 0.00113 1.86172 A50 1.88797 -0.00056 0.00000 -0.00032 -0.00030 1.88767 A51 1.89657 -0.00021 0.00000 0.00013 0.00015 1.89672 A52 1.88988 -0.00062 0.00000 -0.00084 -0.00081 1.88908 A53 1.90010 -0.00016 0.00000 -0.00074 -0.00074 1.89937 A54 2.02226 0.00002 0.00000 0.00065 0.00065 2.02290 D1 -1.14438 -0.00011 0.00000 -0.00467 -0.00483 -1.14921 D2 -1.59743 -0.00060 0.00000 -0.00412 -0.00404 -1.60147 D3 -2.93175 -0.00055 0.00000 -0.01008 -0.01010 -2.94184 D4 0.63128 0.00016 0.00000 -0.03204 -0.03208 0.59919 D5 1.81921 0.00037 0.00000 0.00446 0.00433 1.82354 D6 1.36616 -0.00012 0.00000 0.00500 0.00512 1.37128 D7 0.03184 -0.00007 0.00000 -0.00095 -0.00094 0.03090 D8 -2.68832 0.00064 0.00000 -0.02291 -0.02293 -2.71125 D9 0.01485 -0.00008 0.00000 -0.00497 -0.00497 0.00989 D10 2.97470 0.00045 0.00000 0.00525 0.00526 2.97996 D11 -2.95033 -0.00056 0.00000 -0.01443 -0.01443 -2.96477 D12 0.00952 -0.00004 0.00000 -0.00421 -0.00421 0.00531 D13 1.01734 0.00014 0.00000 -0.00184 -0.00175 1.01559 D14 3.02415 -0.00081 0.00000 0.00294 0.00305 3.02720 D15 -3.13367 0.00041 0.00000 -0.00147 -0.00144 -3.13511 D16 -1.12686 -0.00054 0.00000 0.00330 0.00335 -1.12350 D17 -1.09994 0.00038 0.00000 -0.00463 -0.00455 -1.10449 D18 0.90687 -0.00057 0.00000 0.00014 0.00024 0.90711 D19 -0.59314 -0.00030 0.00000 0.03199 0.03208 -0.56106 D20 -2.75994 -0.00026 0.00000 0.03514 0.03519 -2.72476 D21 1.51626 -0.00024 0.00000 0.03721 0.03724 1.55349 D22 1.16145 0.00035 0.00000 0.01328 0.01330 1.17475 D23 -1.00535 0.00039 0.00000 0.01643 0.01640 -0.98895 D24 -3.01234 0.00040 0.00000 0.01850 0.01845 -2.99389 D25 1.32023 -0.00011 0.00000 0.00849 0.00857 1.32880 D26 -0.84657 -0.00007 0.00000 0.01164 0.01167 -0.83489 D27 -2.85356 -0.00005 0.00000 0.01371 0.01372 -2.83983 D28 2.94610 0.00033 0.00000 0.01134 0.01141 2.95750 D29 0.77930 0.00037 0.00000 0.01449 0.01451 0.79381 D30 -1.22769 0.00038 0.00000 0.01656 0.01656 -1.21113 D31 1.16281 0.00002 0.00000 0.00697 0.00717 1.16997 D32 -1.79568 -0.00050 0.00000 -0.00282 -0.00266 -1.79834 D33 1.62281 0.00046 0.00000 0.00555 0.00537 1.62818 D34 -1.33567 -0.00005 0.00000 -0.00424 -0.00446 -1.34013 D35 2.97042 0.00079 0.00000 0.00107 0.00112 2.97154 D36 0.01193 0.00027 0.00000 -0.00872 -0.00871 0.00322 D37 -0.66550 -0.00006 0.00000 0.03925 0.03937 -0.62613 D38 2.65920 -0.00058 0.00000 0.02947 0.02954 2.68874 D39 -1.01735 0.00001 0.00000 0.00138 0.00117 -1.01618 D40 -3.02541 0.00081 0.00000 -0.00407 -0.00410 -3.02951 D41 3.13371 -0.00021 0.00000 0.00080 0.00074 3.13445 D42 1.12565 0.00059 0.00000 -0.00465 -0.00453 1.12112 D43 1.09921 -0.00023 0.00000 0.00396 0.00381 1.10302 D44 -0.90886 0.00057 0.00000 -0.00149 -0.00145 -0.91032 D45 2.80978 0.00024 0.00000 -0.03909 -0.03914 2.77064 D46 -1.46568 0.00023 0.00000 -0.04105 -0.04109 -1.50677 D47 0.64162 0.00031 0.00000 -0.03556 -0.03566 0.60596 D48 1.00426 -0.00025 0.00000 -0.01451 -0.01443 0.98984 D49 3.01199 -0.00027 0.00000 -0.01647 -0.01637 2.99562 D50 -1.16389 -0.00019 0.00000 -0.01098 -0.01094 -1.17484 D51 0.83758 0.00014 0.00000 -0.00598 -0.00612 0.83146 D52 2.84531 0.00013 0.00000 -0.00794 -0.00807 2.83724 D53 -1.33058 0.00021 0.00000 -0.00245 -0.00264 -1.33322 D54 -0.79814 -0.00054 0.00000 -0.00308 -0.00308 -0.80123 D55 1.20958 -0.00056 0.00000 -0.00504 -0.00503 1.20456 D56 -2.96630 -0.00048 0.00000 0.00044 0.00040 -2.96590 D57 -0.00047 -0.00013 0.00000 0.00006 0.00012 -0.00036 D58 -1.90215 -0.00107 0.00000 0.06798 0.06794 -1.83421 D59 1.93740 0.00002 0.00000 0.00565 0.00566 1.94306 D60 1.81493 0.00140 0.00000 -0.04857 -0.04847 1.76646 D61 -0.08674 0.00046 0.00000 0.01935 0.01936 -0.06738 D62 -2.53038 0.00154 0.00000 -0.04298 -0.04292 -2.57330 D63 -1.92164 -0.00034 0.00000 -0.01039 -0.01035 -1.93199 D64 2.45987 -0.00128 0.00000 0.05752 0.05748 2.51735 D65 0.01624 -0.00020 0.00000 -0.00480 -0.00480 0.01143 D66 -1.94779 0.00065 0.00000 -0.00752 -0.00754 -1.95533 D67 2.71117 -0.00192 0.00000 0.02639 0.02638 2.73755 D68 0.02921 0.00036 0.00000 -0.00081 -0.00084 0.02838 D69 2.36637 0.00098 0.00000 -0.04764 -0.04757 2.31879 D70 -0.33576 -0.00070 0.00000 -0.00183 -0.00183 -0.33759 D71 -1.47875 -0.00075 0.00000 0.01076 0.01125 -1.46750 D72 1.95228 -0.00056 0.00000 0.00574 0.00562 1.95790 D73 -0.05517 -0.00004 0.00000 0.00858 0.00858 -0.04659 D74 -2.65351 0.00178 0.00000 -0.03655 -0.03660 -2.69011 D75 -0.02721 -0.00004 0.00000 0.00130 0.00125 -0.02597 D76 2.13179 -0.00018 0.00000 -0.00118 -0.00119 2.13060 D77 -2.12130 -0.00030 0.00000 -0.00385 -0.00384 -2.12514 D78 -2.18836 0.00015 0.00000 0.00408 0.00404 -2.18432 D79 -0.02936 0.00001 0.00000 0.00161 0.00160 -0.02775 D80 2.00075 -0.00011 0.00000 -0.00107 -0.00105 1.99970 D81 2.06327 0.00028 0.00000 0.00673 0.00667 2.06994 D82 -2.06091 0.00013 0.00000 0.00425 0.00423 -2.05668 D83 -0.03081 0.00001 0.00000 0.00158 0.00158 -0.02923 D84 -0.06196 -0.00046 0.00000 0.00600 0.00603 -0.05593 D85 -2.09105 -0.00033 0.00000 0.00652 0.00654 -2.08451 D86 1.98337 0.00016 0.00000 0.00584 0.00584 1.98921 D87 0.07170 0.00036 0.00000 -0.00896 -0.00897 0.06273 D88 2.09951 0.00028 0.00000 -0.00914 -0.00915 2.09036 D89 -1.97129 -0.00022 0.00000 -0.00939 -0.00937 -1.98066 Item Value Threshold Converged? Maximum Force 0.010469 0.000450 NO RMS Force 0.001679 0.000300 NO Maximum Displacement 0.059415 0.001800 NO RMS Displacement 0.014329 0.001200 NO Predicted change in Energy= 9.165008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.048333 -0.627486 -0.727127 2 6 0 -1.144443 -1.347531 0.041964 3 6 0 -1.049212 1.359335 0.167461 4 6 0 -2.005536 0.776521 -0.659404 5 1 0 -2.661920 -1.116954 -1.477381 6 1 0 -2.588369 1.374360 -1.352284 7 6 0 0.618596 -0.651375 -1.040301 8 1 0 0.322414 -1.324811 -1.820432 9 6 0 0.633718 0.746042 -0.953246 10 1 0 0.398196 1.504268 -1.678082 11 1 0 -0.869340 2.434588 0.135830 12 1 0 -1.009800 -2.417341 -0.110128 13 6 0 -0.681201 0.698195 1.472952 14 1 0 0.315160 1.049506 1.807546 15 1 0 -1.399505 1.046335 2.244508 16 6 0 -0.716154 -0.840374 1.394167 17 1 0 0.271436 -1.267506 1.661491 18 1 0 -1.429086 -1.233966 2.148827 19 8 0 1.679001 -1.180098 -0.276958 20 8 0 1.720496 1.145470 -0.139002 21 6 0 2.365775 -0.060648 0.345847 22 1 0 3.406116 -0.058935 -0.005829 23 1 0 2.227162 -0.124034 1.432792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388158 0.000000 3 C 2.397078 2.711446 0.000000 4 C 1.406290 2.396871 1.392096 0.000000 5 H 1.085794 2.159701 3.382060 2.164525 0.000000 6 H 2.165605 3.381943 2.163066 1.084984 2.495537 7 C 2.685360 2.182713 2.878059 3.011650 3.342093 8 H 2.702225 2.370802 3.610778 3.344090 3.011169 9 C 3.021772 2.921531 2.112905 2.655736 3.821871 10 H 3.381449 3.670293 2.349899 2.710213 4.034277 11 H 3.392789 3.793273 1.090653 2.161603 4.292929 12 H 2.159357 1.088924 3.787069 3.390273 2.507965 13 C 2.909781 2.539156 1.508923 2.511362 3.990298 14 H 3.850062 3.315646 2.155780 3.397940 4.934298 15 H 3.471781 3.262951 2.129507 2.978720 4.486196 16 C 2.513944 1.506351 2.540562 2.914448 3.479697 17 H 3.390642 2.152670 3.297959 3.840469 4.298809 18 H 3.003731 2.129035 3.285624 3.501501 3.831834 19 O 3.794872 2.846327 3.753582 4.189324 4.504286 20 O 4.206345 3.802062 2.794806 3.780246 5.110322 21 C 4.577874 3.751005 3.702744 4.562865 5.451390 22 H 5.531233 4.729731 4.678833 5.514629 6.332924 23 H 4.816490 3.846956 3.812621 4.806664 5.775649 6 7 8 9 10 6 H 0.000000 7 C 3.805990 0.000000 8 H 3.997168 1.072308 0.000000 9 C 3.306942 1.400207 2.266573 0.000000 10 H 3.007091 2.258791 2.833671 1.075065 0.000000 11 H 2.508711 3.622210 4.402309 2.509274 2.400505 12 H 4.290901 2.575953 2.427666 3.663195 4.451961 13 C 3.475119 3.134844 3.993266 2.760025 3.426933 14 H 4.303550 3.330961 4.335858 2.795629 3.516150 15 H 3.802356 4.212471 5.011095 3.801289 4.339141 16 C 3.994150 2.782788 3.412763 3.138346 4.022169 17 H 4.923493 2.792815 3.482768 3.320011 4.341837 18 H 4.517199 3.834442 4.339473 4.218821 5.047982 19 O 5.088421 1.409503 2.059995 2.293468 3.287770 20 O 4.482272 2.292417 3.299110 1.415494 2.060578 21 C 5.430142 2.307163 3.235150 2.310500 3.227479 22 H 6.308814 3.031730 3.795318 3.038385 3.779897 23 H 5.761179 2.996959 3.956437 2.998212 3.959043 11 12 13 14 15 11 H 0.000000 12 H 4.860190 0.000000 13 C 2.199626 3.510083 0.000000 14 H 2.473081 4.177562 1.108201 0.000000 15 H 2.579698 4.206332 1.110162 1.769470 0.000000 16 C 3.511731 2.199081 1.540981 2.192291 2.179385 17 H 4.163474 2.470288 2.192497 2.322022 2.913041 18 H 4.221820 2.584386 2.179308 2.893633 2.282499 19 O 4.441891 2.964499 3.487223 3.343106 4.559824 20 O 2.905961 4.488761 2.926875 2.402754 3.927512 21 C 4.091000 4.142032 3.336206 2.752095 4.359777 22 H 4.951490 5.007323 4.412052 3.751131 5.420299 23 H 4.221017 4.256499 3.022623 2.274509 3.896327 16 17 18 19 20 16 C 0.000000 17 H 1.108710 0.000000 18 H 1.110269 1.769293 0.000000 19 O 2.940211 2.397178 3.943037 0.000000 20 O 3.497348 3.341257 4.562427 2.330026 0.000000 21 C 3.347422 2.752032 4.362153 1.453518 1.451270 22 H 4.423092 3.750576 5.422400 2.076883 2.075969 23 H 3.029479 2.276993 3.887519 2.083026 2.083000 21 22 23 21 C 0.000000 22 H 1.098176 0.000000 23 H 1.097579 1.861129 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039146 -0.666521 -0.716687 2 6 0 -1.131992 -1.355554 0.076590 3 6 0 -1.063079 1.354584 0.124986 4 6 0 -2.010011 0.739195 -0.688984 5 1 0 -2.644599 -1.183115 -1.455270 6 1 0 -2.595313 1.311349 -1.401199 7 6 0 0.629300 -0.673652 -1.017528 8 1 0 0.343121 -1.371926 -1.779341 9 6 0 0.630736 0.725763 -0.970433 10 1 0 0.391347 1.460664 -1.717680 11 1 0 -0.893294 2.430178 0.063377 12 1 0 -0.986487 -2.427927 -0.044243 13 6 0 -0.694797 0.734592 1.450439 14 1 0 0.296632 1.104904 1.779143 15 1 0 -1.419915 1.097699 2.208607 16 6 0 -0.714758 -0.805864 1.415564 17 1 0 0.275610 -1.215648 1.699264 18 1 0 -1.427374 -1.184584 2.178092 19 8 0 1.691167 -1.170106 -0.234796 20 8 0 1.709916 1.158746 -0.163266 21 6 0 2.364400 -0.026753 0.358680 22 1 0 3.406282 -0.025066 0.011596 23 1 0 2.221406 -0.060388 1.446385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9009396 1.0957115 1.0209558 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2569532398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Transition_state\exer2_exo_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000436 0.000893 -0.000285 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.541187342617E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9999 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 0.000026914 -0.000896123 0.000019021 2 6 -0.000244069 0.000042676 0.000330511 3 6 -0.001041443 0.000134758 0.000635650 4 6 0.000294859 0.001036012 0.000361481 5 1 0.000062930 -0.000011142 -0.000072748 6 1 0.000070098 0.000015089 -0.000084885 7 6 0.000423355 0.000315304 -0.000328608 8 1 -0.000086366 0.000006397 0.000111729 9 6 0.000978981 -0.000244040 -0.000934286 10 1 0.000027532 -0.000052469 0.000232681 11 1 0.000075148 -0.000239037 -0.000118701 12 1 0.000007608 0.000028680 -0.000051154 13 6 -0.000086152 -0.000013703 -0.000165992 14 1 0.000035454 -0.000016842 -0.000019352 15 1 0.000044995 0.000053254 0.000026050 16 6 -0.000091646 -0.000022126 -0.000017146 17 1 0.000041897 0.000029962 -0.000001017 18 1 0.000039732 -0.000065820 0.000002674 19 8 -0.000142432 -0.000000659 0.000130555 20 8 -0.000445837 -0.000033522 -0.000071689 21 6 0.000003442 -0.000069035 0.000018819 22 1 0.000014893 -0.000005453 0.000008999 23 1 -0.000009894 0.000007841 -0.000012594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001041443 RMS 0.000307826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000758232 RMS 0.000108659 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 --- -0.07967 0.00198 0.00380 0.00501 0.00564 Eigenvalues --- 0.00838 0.00913 0.01066 0.01371 0.01413 Eigenvalues --- 0.01688 0.01853 0.01907 0.01938 0.02232 Eigenvalues --- 0.02627 0.02656 0.02784 0.03034 0.03577 Eigenvalues --- 0.04342 0.05168 0.05292 0.05440 0.05687 Eigenvalues --- 0.06229 0.06402 0.06730 0.06972 0.07538 Eigenvalues --- 0.07676 0.08537 0.08940 0.09194 0.10211 Eigenvalues --- 0.10233 0.10507 0.11443 0.13777 0.20142 Eigenvalues --- 0.22186 0.23412 0.23721 0.23957 0.24450 Eigenvalues --- 0.25048 0.25082 0.25140 0.25561 0.26507 Eigenvalues --- 0.26968 0.27627 0.28271 0.30776 0.31974 Eigenvalues --- 0.32857 0.34752 0.36058 0.37335 0.42069 Eigenvalues --- 0.53824 0.55652 0.62295 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D60 D64 1 -0.48982 -0.47474 0.21581 0.20446 -0.20367 D58 D74 D67 A34 D69 1 -0.19628 0.17061 -0.17003 -0.16754 0.14495 RFO step: Lambda0=1.004173879D-05 Lambda=-1.91128151D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00333681 RMS(Int)= 0.00001011 Iteration 2 RMS(Cart)= 0.00001078 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62324 -0.00017 0.00000 0.00176 0.00176 2.62500 R2 2.65750 0.00076 0.00000 0.00024 0.00025 2.65775 R3 2.05185 0.00002 0.00000 -0.00024 -0.00024 2.05162 R4 4.12473 0.00027 0.00000 -0.02049 -0.02049 4.10423 R5 4.48017 0.00008 0.00000 -0.00181 -0.00182 4.47835 R6 2.05777 -0.00002 0.00000 0.00014 0.00014 2.05791 R7 2.84659 -0.00005 0.00000 0.00011 0.00012 2.84671 R8 2.63068 -0.00048 0.00000 0.00038 0.00038 2.63106 R9 3.99281 0.00051 0.00000 0.00880 0.00880 4.00161 R10 4.44067 0.00022 0.00000 0.00896 0.00896 4.44963 R11 2.06104 -0.00024 0.00000 -0.00082 -0.00082 2.06021 R12 2.85145 -0.00009 0.00000 -0.00079 -0.00079 2.85066 R13 2.05032 0.00002 0.00000 0.00005 0.00005 2.05038 R14 2.02637 -0.00011 0.00000 0.00014 0.00014 2.02651 R15 2.64601 -0.00018 0.00000 0.00138 0.00138 2.64739 R16 2.66357 -0.00005 0.00000 0.00091 0.00091 2.66449 R17 2.03158 -0.00025 0.00000 -0.00095 -0.00095 2.03062 R18 2.67490 -0.00033 0.00000 -0.00155 -0.00155 2.67335 R19 4.53630 0.00005 0.00000 0.00793 0.00793 4.54423 R20 2.09420 0.00002 0.00000 0.00040 0.00040 2.09460 R21 2.09790 0.00001 0.00000 -0.00019 -0.00019 2.09771 R22 2.91203 0.00006 0.00000 -0.00005 -0.00004 2.91199 R23 2.09516 0.00003 0.00000 0.00019 0.00019 2.09535 R24 2.09811 0.00000 0.00000 -0.00021 -0.00021 2.09790 R25 2.74675 -0.00009 0.00000 -0.00045 -0.00045 2.74630 R26 2.74250 0.00003 0.00000 0.00051 0.00051 2.74301 R27 2.07525 0.00001 0.00000 0.00003 0.00003 2.07528 R28 2.07412 -0.00001 0.00000 -0.00003 -0.00003 2.07409 A1 2.06164 -0.00009 0.00000 -0.00129 -0.00129 2.06035 A2 2.11409 0.00002 0.00000 0.00013 0.00013 2.11422 A3 2.09501 0.00006 0.00000 0.00076 0.00076 2.09577 A4 1.65670 -0.00004 0.00000 0.00201 0.00200 1.65870 A5 1.53346 -0.00003 0.00000 0.00188 0.00189 1.53535 A6 2.10916 -0.00004 0.00000 -0.00107 -0.00107 2.10809 A7 2.10347 0.00003 0.00000 -0.00135 -0.00137 2.10210 A8 1.71552 -0.00003 0.00000 -0.00301 -0.00301 1.71250 A9 1.67907 0.00004 0.00000 0.00697 0.00699 1.68605 A10 1.39306 -0.00002 0.00000 -0.00376 -0.00376 1.38930 A11 2.12472 0.00001 0.00000 0.00728 0.00727 2.13199 A12 2.00534 0.00002 0.00000 0.00014 0.00015 2.00548 A13 1.68162 -0.00004 0.00000 -0.00360 -0.00360 1.67802 A14 1.55326 0.00000 0.00000 -0.00338 -0.00338 1.54988 A15 2.10461 -0.00006 0.00000 -0.00026 -0.00027 2.10434 A16 2.09209 0.00008 0.00000 0.00101 0.00100 2.09309 A17 1.71067 -0.00007 0.00000 -0.00078 -0.00078 1.70989 A18 1.70870 0.00001 0.00000 0.00050 0.00050 1.70919 A19 2.16071 -0.00009 0.00000 -0.00057 -0.00057 2.16014 A20 2.00076 0.00003 0.00000 0.00101 0.00101 2.00177 A21 2.05725 -0.00004 0.00000 -0.00051 -0.00051 2.05674 A22 2.09788 0.00003 0.00000 0.00025 0.00025 2.09813 A23 2.11490 0.00001 0.00000 -0.00001 -0.00001 2.11489 A24 1.87151 0.00005 0.00000 0.00215 0.00215 1.87366 A25 1.79211 -0.00016 0.00000 -0.00361 -0.00361 1.78849 A26 2.31175 0.00004 0.00000 -0.00242 -0.00245 2.30929 A27 1.94574 -0.00001 0.00000 -0.00099 -0.00101 1.94474 A28 1.90982 0.00004 0.00000 -0.00104 -0.00104 1.90878 A29 1.89026 -0.00003 0.00000 -0.00225 -0.00226 1.88800 A30 1.79724 -0.00013 0.00000 -0.00510 -0.00510 1.79214 A31 2.29107 0.00017 0.00000 0.00103 0.00102 2.29210 A32 1.90252 0.00002 0.00000 0.00066 0.00065 1.90317 A33 1.93587 -0.00007 0.00000 0.00184 0.00184 1.93771 A34 1.45005 0.00013 0.00000 -0.00038 -0.00038 1.44966 A35 1.91941 -0.00001 0.00000 -0.00085 -0.00085 1.91857 A36 1.88188 -0.00003 0.00000 0.00126 0.00126 1.88314 A37 1.96893 0.00006 0.00000 -0.00026 -0.00026 1.96867 A38 1.84677 0.00000 0.00000 -0.00058 -0.00058 1.84619 A39 1.93087 -0.00007 0.00000 -0.00070 -0.00070 1.93018 A40 1.91130 0.00004 0.00000 0.00117 0.00117 1.91247 A41 1.96979 -0.00001 0.00000 -0.00066 -0.00066 1.96914 A42 1.91771 0.00000 0.00000 -0.00020 -0.00021 1.91750 A43 1.88413 0.00001 0.00000 0.00055 0.00056 1.88468 A44 1.93063 -0.00002 0.00000 -0.00077 -0.00076 1.92986 A45 1.91109 0.00004 0.00000 0.00138 0.00138 1.91246 A46 1.84577 -0.00001 0.00000 -0.00023 -0.00023 1.84554 A47 1.87404 -0.00005 0.00000 0.00033 0.00033 1.87437 A48 1.87448 0.00006 0.00000 0.00015 0.00016 1.87464 A49 1.86172 -0.00006 0.00000 0.00007 0.00007 1.86178 A50 1.88767 0.00004 0.00000 0.00028 0.00028 1.88794 A51 1.89672 -0.00001 0.00000 0.00019 0.00019 1.89691 A52 1.88908 0.00005 0.00000 -0.00001 -0.00001 1.88907 A53 1.89937 -0.00002 0.00000 -0.00047 -0.00047 1.89890 A54 2.02290 0.00000 0.00000 -0.00004 -0.00004 2.02286 D1 -1.14921 -0.00004 0.00000 -0.00337 -0.00337 -1.15258 D2 -1.60147 0.00000 0.00000 -0.00389 -0.00388 -1.60535 D3 -2.94184 0.00003 0.00000 -0.00082 -0.00082 -2.94267 D4 0.59919 -0.00001 0.00000 0.00581 0.00581 0.60500 D5 1.82354 -0.00008 0.00000 -0.00597 -0.00598 1.81756 D6 1.37128 -0.00004 0.00000 -0.00650 -0.00649 1.36479 D7 0.03090 -0.00001 0.00000 -0.00343 -0.00343 0.02747 D8 -2.71125 -0.00005 0.00000 0.00321 0.00321 -2.70804 D9 0.00989 -0.00001 0.00000 -0.00158 -0.00158 0.00830 D10 2.97996 -0.00006 0.00000 -0.00335 -0.00335 2.97661 D11 -2.96477 0.00003 0.00000 0.00106 0.00105 -2.96371 D12 0.00531 -0.00002 0.00000 -0.00072 -0.00072 0.00459 D13 1.01559 0.00005 0.00000 0.00064 0.00065 1.01624 D14 3.02720 0.00005 0.00000 -0.00130 -0.00130 3.02590 D15 -3.13511 0.00000 0.00000 -0.00059 -0.00059 -3.13570 D16 -1.12350 -0.00001 0.00000 -0.00253 -0.00253 -1.12603 D17 -1.10449 0.00002 0.00000 0.00048 0.00048 -1.10401 D18 0.90711 0.00002 0.00000 -0.00145 -0.00146 0.90566 D19 -0.56106 -0.00001 0.00000 -0.00845 -0.00845 -0.56951 D20 -2.72476 0.00004 0.00000 -0.00682 -0.00682 -2.73158 D21 1.55349 0.00004 0.00000 -0.00675 -0.00675 1.54674 D22 1.17475 -0.00002 0.00000 -0.00207 -0.00207 1.17267 D23 -0.98895 0.00002 0.00000 -0.00044 -0.00045 -0.98940 D24 -2.99389 0.00003 0.00000 -0.00037 -0.00038 -2.99426 D25 1.32880 -0.00003 0.00000 -0.00088 -0.00087 1.32793 D26 -0.83489 0.00001 0.00000 0.00074 0.00075 -0.83414 D27 -2.83983 0.00002 0.00000 0.00081 0.00082 -2.83901 D28 2.95750 -0.00003 0.00000 -0.00194 -0.00194 2.95556 D29 0.79381 0.00001 0.00000 -0.00032 -0.00032 0.79349 D30 -1.21113 0.00002 0.00000 -0.00025 -0.00025 -1.21138 D31 1.16997 0.00003 0.00000 -0.00166 -0.00166 1.16831 D32 -1.79834 0.00008 0.00000 0.00010 0.00010 -1.79824 D33 1.62818 -0.00005 0.00000 -0.00300 -0.00299 1.62519 D34 -1.34013 0.00000 0.00000 -0.00123 -0.00123 -1.34136 D35 2.97154 -0.00010 0.00000 -0.00494 -0.00494 2.96660 D36 0.00322 -0.00005 0.00000 -0.00317 -0.00317 0.00005 D37 -0.62613 0.00003 0.00000 -0.00028 -0.00028 -0.62641 D38 2.68874 0.00008 0.00000 0.00149 0.00149 2.69023 D39 -1.01618 -0.00013 0.00000 -0.00199 -0.00198 -1.01816 D40 -3.02951 -0.00008 0.00000 0.00062 0.00061 -3.02890 D41 3.13445 -0.00004 0.00000 -0.00069 -0.00069 3.13376 D42 1.12112 0.00001 0.00000 0.00191 0.00190 1.12302 D43 1.10302 -0.00006 0.00000 -0.00167 -0.00167 1.10135 D44 -0.91032 -0.00001 0.00000 0.00094 0.00092 -0.90939 D45 2.77064 -0.00003 0.00000 -0.00411 -0.00411 2.76653 D46 -1.50677 -0.00005 0.00000 -0.00455 -0.00455 -1.51131 D47 0.60596 0.00002 0.00000 -0.00237 -0.00238 0.60359 D48 0.98984 -0.00001 0.00000 -0.00042 -0.00042 0.98942 D49 2.99562 -0.00002 0.00000 -0.00086 -0.00086 2.99476 D50 -1.17484 0.00004 0.00000 0.00131 0.00131 -1.17352 D51 0.83146 -0.00002 0.00000 0.00047 0.00047 0.83193 D52 2.83724 -0.00004 0.00000 0.00004 0.00004 2.83727 D53 -1.33322 0.00003 0.00000 0.00221 0.00221 -1.33101 D54 -0.80123 0.00006 0.00000 -0.00004 -0.00004 -0.80126 D55 1.20456 0.00004 0.00000 -0.00047 -0.00047 1.20408 D56 -2.96590 0.00011 0.00000 0.00170 0.00170 -2.96420 D57 -0.00036 0.00000 0.00000 0.00098 0.00097 0.00062 D58 -1.83421 0.00003 0.00000 0.00140 0.00140 -1.83281 D59 1.94306 -0.00015 0.00000 -0.00577 -0.00578 1.93729 D60 1.76646 -0.00002 0.00000 0.01465 0.01464 1.78111 D61 -0.06738 0.00000 0.00000 0.01507 0.01507 -0.05232 D62 -2.57330 -0.00018 0.00000 0.00790 0.00789 -2.56541 D63 -1.93199 0.00014 0.00000 0.00458 0.00458 -1.92741 D64 2.51735 0.00016 0.00000 0.00500 0.00501 2.52236 D65 0.01143 -0.00002 0.00000 -0.00217 -0.00217 0.00926 D66 -1.95533 -0.00001 0.00000 0.00021 0.00021 -1.95512 D67 2.73755 0.00012 0.00000 -0.00782 -0.00783 2.72971 D68 0.02838 -0.00001 0.00000 0.00049 0.00049 0.02886 D69 2.31879 -0.00012 0.00000 -0.00268 -0.00268 2.31611 D70 -0.33759 0.00008 0.00000 0.00075 0.00075 -0.33684 D71 -1.46750 0.00009 0.00000 0.00427 0.00427 -1.46322 D72 1.95790 -0.00004 0.00000 -0.00179 -0.00179 1.95611 D73 -0.04659 0.00004 0.00000 0.00298 0.00298 -0.04362 D74 -2.69011 -0.00019 0.00000 -0.00242 -0.00242 -2.69253 D75 -0.02597 0.00002 0.00000 0.00643 0.00643 -0.01953 D76 2.13060 -0.00001 0.00000 0.00510 0.00511 2.13570 D77 -2.12514 -0.00001 0.00000 0.00520 0.00521 -2.11993 D78 -2.18432 0.00004 0.00000 0.00826 0.00826 -2.17606 D79 -0.02775 0.00001 0.00000 0.00693 0.00693 -0.02082 D80 1.99970 0.00001 0.00000 0.00703 0.00703 2.00673 D81 2.06994 0.00005 0.00000 0.00867 0.00867 2.07861 D82 -2.05668 0.00002 0.00000 0.00735 0.00735 -2.04934 D83 -0.02923 0.00002 0.00000 0.00745 0.00744 -0.02179 D84 -0.05593 0.00005 0.00000 0.00133 0.00133 -0.05460 D85 -2.08451 0.00001 0.00000 0.00117 0.00117 -2.08334 D86 1.98921 -0.00001 0.00000 0.00091 0.00091 1.99013 D87 0.06273 -0.00005 0.00000 -0.00262 -0.00262 0.06011 D88 2.09036 -0.00002 0.00000 -0.00227 -0.00227 2.08809 D89 -1.98066 0.00000 0.00000 -0.00264 -0.00264 -1.98330 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.016912 0.001800 NO RMS Displacement 0.003336 0.001200 NO Predicted change in Energy=-4.558285D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045537 -0.626781 -0.727447 2 6 0 -1.137400 -1.344904 0.040120 3 6 0 -1.050361 1.360462 0.170370 4 6 0 -2.005855 0.777343 -0.657579 5 1 0 -2.657043 -1.117137 -1.478638 6 1 0 -2.588742 1.375198 -1.350446 7 6 0 0.614759 -0.653705 -1.041170 8 1 0 0.324998 -1.326220 -1.824603 9 6 0 0.632842 0.744603 -0.957284 10 1 0 0.396488 1.502063 -1.681902 11 1 0 -0.869526 2.435067 0.137248 12 1 0 -1.000851 -2.414355 -0.113319 13 6 0 -0.680351 0.699061 1.474682 14 1 0 0.317535 1.049593 1.806237 15 1 0 -1.395367 1.047797 2.248874 16 6 0 -0.715412 -0.839436 1.395004 17 1 0 0.271514 -1.266211 1.665750 18 1 0 -1.430798 -1.234606 2.146347 19 8 0 1.673704 -1.181805 -0.274484 20 8 0 1.716782 1.144061 -0.140699 21 6 0 2.360889 -0.061996 0.346662 22 1 0 3.401550 -0.061571 -0.004122 23 1 0 2.221354 -0.122960 1.433611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389091 0.000000 3 C 2.396995 2.709898 0.000000 4 C 1.406421 2.396858 1.392298 0.000000 5 H 1.085668 2.160513 3.382181 2.165003 0.000000 6 H 2.165898 3.382162 2.163265 1.085013 2.496563 7 C 2.678866 2.171867 2.880507 3.010424 3.333292 8 H 2.704146 2.369842 3.617982 3.349596 3.009314 9 C 3.017820 2.914552 2.117560 2.655864 3.815918 10 H 3.377343 3.663795 2.354641 2.710296 4.028098 11 H 3.391993 3.790696 1.090218 2.161260 4.292372 12 H 2.159616 1.088996 3.785785 3.390160 2.507955 13 C 2.910492 2.538632 1.508505 2.511896 3.990988 14 H 3.848882 3.312042 2.154957 3.397447 4.932873 15 H 3.476409 3.266521 2.130016 2.982165 4.491448 16 C 2.513813 1.506413 2.539974 2.914156 3.479204 17 H 3.391901 2.152651 3.298928 3.841924 4.299517 18 H 3.001008 2.129422 3.283838 3.498661 3.828575 19 O 3.787609 2.833352 3.752539 4.186188 4.495501 20 O 4.199429 3.791306 2.792969 3.776198 5.102297 21 C 4.570480 3.738696 3.700147 4.558666 5.442856 22 H 5.523896 4.717094 4.676766 5.510971 6.324157 23 H 4.809404 3.836169 3.807944 4.801345 5.767871 6 7 8 9 10 6 H 0.000000 7 C 3.804539 0.000000 8 H 4.001545 1.072383 0.000000 9 C 3.306181 1.400939 2.266125 0.000000 10 H 3.006253 2.259538 2.832783 1.074560 0.000000 11 H 2.508438 3.623849 4.407157 2.512524 2.404702 12 H 4.290989 2.563395 2.422892 3.655167 4.444247 13 C 3.475696 3.136367 3.999721 2.764238 3.430512 14 H 4.303151 3.331260 4.339072 2.798122 3.518249 15 H 3.806105 4.214274 5.018847 3.805918 4.343743 16 C 3.993927 2.781869 3.418374 3.140100 4.023218 17 H 4.924991 2.796498 3.491279 3.324792 4.345772 18 H 4.514362 3.831712 4.342770 4.220000 5.048150 19 O 5.085706 1.409987 2.059790 2.293613 3.288655 20 O 4.478219 2.292872 3.297709 1.414674 2.060740 21 C 5.426283 2.307632 3.233807 2.310200 3.228037 22 H 6.305592 3.031880 3.791921 3.037133 3.780251 23 H 5.756081 2.997896 3.957267 2.998735 3.959451 11 12 13 14 15 11 H 0.000000 12 H 4.857667 0.000000 13 C 2.199599 3.509676 0.000000 14 H 2.472686 4.173939 1.108412 0.000000 15 H 2.580696 4.209762 1.110062 1.769171 0.000000 16 C 3.511135 2.199292 1.540957 2.191922 2.180156 17 H 4.163862 2.470271 2.191996 2.320517 2.910869 18 H 4.221138 2.585102 2.180223 2.896533 2.284979 19 O 4.440643 2.949304 3.484080 3.338822 4.556057 20 O 2.903953 4.477566 2.924676 2.399454 3.924895 21 C 4.088369 4.128737 3.331783 2.746140 4.354252 22 H 4.949270 4.992860 4.407646 3.744761 5.414527 23 H 4.216349 4.245714 3.016172 2.266772 3.887930 16 17 18 19 20 16 C 0.000000 17 H 1.108812 0.000000 18 H 1.110159 1.769135 0.000000 19 O 2.934669 2.395364 3.937149 0.000000 20 O 3.494025 3.340878 4.560252 2.330109 0.000000 21 C 3.341715 2.748748 4.357840 1.453279 1.451540 22 H 4.417240 3.746566 5.417759 2.076891 2.076209 23 H 3.023148 2.272176 3.883550 2.082946 2.082880 21 22 23 21 C 0.000000 22 H 1.098192 0.000000 23 H 1.097563 1.861104 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034204 -0.673090 -0.714181 2 6 0 -1.121320 -1.354832 0.080454 3 6 0 -1.066399 1.354192 0.121921 4 6 0 -2.011201 0.732942 -0.690417 5 1 0 -2.636479 -1.195053 -1.451402 6 1 0 -2.597805 1.300780 -1.405056 7 6 0 0.627647 -0.678939 -1.015580 8 1 0 0.349361 -1.380216 -1.777664 9 6 0 0.629055 0.721487 -0.977705 10 1 0 0.387245 1.451875 -1.727865 11 1 0 -0.897941 2.429186 0.054200 12 1 0 -0.971617 -2.427064 -0.037109 13 6 0 -0.694741 0.740437 1.448859 14 1 0 0.297452 1.113423 1.772915 15 1 0 -1.417340 1.105980 2.208114 16 6 0 -0.711513 -0.800153 1.419734 17 1 0 0.279056 -1.206128 1.708563 18 1 0 -1.425711 -1.178818 2.180646 19 8 0 1.689117 -1.169025 -0.227443 20 8 0 1.704484 1.160329 -0.170134 21 6 0 2.360336 -0.021374 0.359398 22 1 0 3.402531 -0.020209 0.013200 23 1 0 2.216499 -0.048213 1.447165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8995717 1.0981244 1.0235876 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3781230355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Transition_state\exer2_exo_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002265 -0.000125 -0.000946 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.541914998797E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9999 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 -0.000171489 0.000204923 -0.000113927 2 6 0.000380107 0.000035080 -0.000151315 3 6 -0.000346420 0.000010154 0.000041141 4 6 0.000075246 -0.000050350 0.000124313 5 1 -0.000004506 0.000002127 0.000010145 6 1 0.000006954 -0.000001895 -0.000005310 7 6 -0.000237704 -0.000082793 0.000290288 8 1 -0.000039414 0.000012045 -0.000061718 9 6 0.000121706 0.000060529 -0.000149633 10 1 0.000058979 0.000014674 0.000101384 11 1 0.000050732 -0.000058315 -0.000028761 12 1 -0.000057739 -0.000056902 0.000039552 13 6 0.000036634 0.000000027 -0.000078581 14 1 -0.000003763 0.000006415 0.000007934 15 1 -0.000016196 -0.000005520 -0.000012144 16 6 0.000025520 -0.000007904 0.000037631 17 1 -0.000002308 -0.000004459 0.000005657 18 1 -0.000006158 0.000012819 -0.000006988 19 8 0.000187275 -0.000016866 0.000090115 20 8 -0.000069667 -0.000020908 -0.000101538 21 6 0.000014268 -0.000052795 -0.000039462 22 1 0.000000289 -0.000001803 0.000002563 23 1 -0.000002345 0.000001716 -0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380107 RMS 0.000100414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196887 RMS 0.000036309 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 --- -0.07925 0.00027 0.00297 0.00490 0.00517 Eigenvalues --- 0.00823 0.00839 0.01054 0.01365 0.01407 Eigenvalues --- 0.01706 0.01839 0.01901 0.01933 0.02211 Eigenvalues --- 0.02629 0.02737 0.02812 0.03041 0.03581 Eigenvalues --- 0.04336 0.05171 0.05280 0.05419 0.05686 Eigenvalues --- 0.06228 0.06401 0.06729 0.06971 0.07538 Eigenvalues --- 0.07674 0.08537 0.08936 0.09195 0.10209 Eigenvalues --- 0.10235 0.10507 0.11440 0.13775 0.20142 Eigenvalues --- 0.22187 0.23402 0.23721 0.23958 0.24449 Eigenvalues --- 0.25048 0.25082 0.25140 0.25561 0.26507 Eigenvalues --- 0.26967 0.27626 0.28271 0.30781 0.31928 Eigenvalues --- 0.32856 0.34748 0.36073 0.37330 0.42079 Eigenvalues --- 0.53823 0.55605 0.62295 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D60 D64 1 -0.49503 -0.46976 0.21653 0.20680 -0.20266 D58 D67 D74 A34 D69 1 -0.19578 -0.17228 0.16904 -0.16627 0.14366 RFO step: Lambda0=3.268189908D-08 Lambda=-7.67348777D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02447586 RMS(Int)= 0.00064092 Iteration 2 RMS(Cart)= 0.00057828 RMS(Int)= 0.00034924 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00034924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62500 0.00020 0.00000 0.00792 0.00821 2.63321 R2 2.65775 -0.00010 0.00000 -0.00119 -0.00066 2.65709 R3 2.05162 -0.00001 0.00000 -0.00151 -0.00151 2.05011 R4 4.10423 -0.00012 0.00000 -0.14313 -0.14349 3.96075 R5 4.47835 -0.00005 0.00000 -0.05124 -0.05084 4.42752 R6 2.05791 0.00004 0.00000 0.00234 0.00234 2.06024 R7 2.84671 0.00001 0.00000 0.00427 0.00423 2.85094 R8 2.63106 -0.00011 0.00000 -0.00674 -0.00653 2.62453 R9 4.00161 0.00009 0.00000 0.13396 0.13317 4.13478 R10 4.44963 0.00002 0.00000 0.02231 0.02255 4.47217 R11 2.06021 -0.00003 0.00000 -0.00360 -0.00357 2.05664 R12 2.85066 -0.00006 0.00000 -0.00563 -0.00559 2.84508 R13 2.05038 0.00000 0.00000 0.00165 0.00165 2.05203 R14 2.02651 0.00006 0.00000 0.00448 0.00427 2.03078 R15 2.64739 0.00004 0.00000 -0.00014 -0.00035 2.64704 R16 2.66449 0.00016 0.00000 0.01179 0.01193 2.67642 R17 2.03062 -0.00005 0.00000 -0.00591 -0.00594 2.02469 R18 2.67335 -0.00009 0.00000 -0.01066 -0.01059 2.66276 R19 4.54423 -0.00001 0.00000 0.03067 0.03087 4.57510 R20 2.09460 0.00000 0.00000 0.00133 0.00133 2.09593 R21 2.09771 0.00000 0.00000 0.00007 0.00007 2.09779 R22 2.91199 -0.00002 0.00000 0.00016 0.00017 2.91216 R23 2.09535 0.00000 0.00000 -0.00145 -0.00145 2.09390 R24 2.09790 -0.00001 0.00000 0.00032 0.00032 2.09822 R25 2.74630 -0.00005 0.00000 -0.00504 -0.00528 2.74102 R26 2.74301 0.00004 0.00000 0.00375 0.00346 2.74648 R27 2.07528 0.00000 0.00000 0.00010 0.00010 2.07538 R28 2.07409 0.00000 0.00000 -0.00007 -0.00007 2.07402 A1 2.06035 -0.00003 0.00000 -0.00591 -0.00567 2.05468 A2 2.11422 0.00001 0.00000 0.00102 0.00087 2.11508 A3 2.09577 0.00002 0.00000 0.00304 0.00291 2.09868 A4 1.65870 0.00003 0.00000 0.03459 0.03475 1.69345 A5 1.53535 0.00001 0.00000 0.03045 0.03067 1.56602 A6 2.10809 0.00002 0.00000 -0.00335 -0.00352 2.10457 A7 2.10210 -0.00004 0.00000 -0.01433 -0.01578 2.08631 A8 1.71250 0.00000 0.00000 -0.01371 -0.01378 1.69872 A9 1.68605 0.00001 0.00000 0.03100 0.03149 1.71754 A10 1.38930 0.00001 0.00000 -0.01894 -0.01886 1.37044 A11 2.13199 0.00003 0.00000 0.03806 0.03804 2.17003 A12 2.00548 0.00000 0.00000 -0.00286 -0.00292 2.00256 A13 1.67802 0.00001 0.00000 -0.01855 -0.01867 1.65935 A14 1.54988 0.00003 0.00000 -0.01483 -0.01441 1.53547 A15 2.10434 0.00000 0.00000 0.00527 0.00510 2.10943 A16 2.09309 0.00002 0.00000 0.01323 0.01198 2.10507 A17 1.70989 -0.00001 0.00000 0.00277 0.00269 1.71257 A18 1.70919 -0.00003 0.00000 -0.03939 -0.03878 1.67042 A19 2.16014 -0.00005 0.00000 -0.04360 -0.04378 2.11636 A20 2.00177 -0.00001 0.00000 0.00528 0.00495 2.00672 A21 2.05674 0.00004 0.00000 0.00422 0.00440 2.06113 A22 2.09813 -0.00003 0.00000 -0.00264 -0.00272 2.09541 A23 2.11489 -0.00002 0.00000 -0.00152 -0.00161 2.11328 A24 1.87366 0.00001 0.00000 0.01815 0.01779 1.89145 A25 1.78849 0.00005 0.00000 0.01349 0.01369 1.80218 A26 2.30929 -0.00008 0.00000 -0.01848 -0.01990 2.28939 A27 1.94474 0.00005 0.00000 -0.01293 -0.01443 1.93031 A28 1.90878 0.00000 0.00000 -0.00764 -0.00792 1.90086 A29 1.88800 -0.00002 0.00000 -0.01783 -0.01792 1.87008 A30 1.79214 0.00005 0.00000 0.00326 0.00327 1.79540 A31 2.29210 0.00007 0.00000 0.02433 0.02279 2.31489 A32 1.90317 -0.00002 0.00000 0.00731 0.00722 1.91039 A33 1.93771 -0.00004 0.00000 0.00990 0.00843 1.94614 A34 1.44966 0.00004 0.00000 0.05070 0.05082 1.50048 A35 1.91857 0.00001 0.00000 -0.00176 -0.00164 1.91693 A36 1.88314 -0.00003 0.00000 0.00318 0.00323 1.88637 A37 1.96867 0.00003 0.00000 0.00025 -0.00002 1.96865 A38 1.84619 0.00001 0.00000 -0.00171 -0.00175 1.84443 A39 1.93018 -0.00001 0.00000 0.00054 0.00064 1.93081 A40 1.91247 0.00000 0.00000 -0.00057 -0.00050 1.91197 A41 1.96914 -0.00002 0.00000 -0.00118 -0.00153 1.96761 A42 1.91750 0.00000 0.00000 0.00431 0.00438 1.92188 A43 1.88468 0.00002 0.00000 -0.00521 -0.00509 1.87960 A44 1.92986 0.00003 0.00000 0.00089 0.00108 1.93094 A45 1.91246 -0.00001 0.00000 -0.00144 -0.00144 1.91102 A46 1.84554 0.00000 0.00000 0.00271 0.00266 1.84820 A47 1.87437 -0.00004 0.00000 0.00114 0.00140 1.87577 A48 1.87464 0.00005 0.00000 -0.00017 -0.00005 1.87460 A49 1.86178 0.00001 0.00000 0.00013 -0.00013 1.86165 A50 1.88794 0.00000 0.00000 0.00219 0.00222 1.89017 A51 1.89691 -0.00001 0.00000 0.00187 0.00195 1.89886 A52 1.88907 0.00000 0.00000 -0.00123 -0.00116 1.88790 A53 1.89890 0.00000 0.00000 -0.00274 -0.00269 1.89621 A54 2.02286 0.00000 0.00000 -0.00018 -0.00019 2.02267 D1 -1.15258 0.00000 0.00000 -0.01938 -0.01955 -1.17213 D2 -1.60535 -0.00002 0.00000 -0.02698 -0.02700 -1.63236 D3 -2.94267 -0.00003 0.00000 -0.02417 -0.02429 -2.96696 D4 0.60500 0.00001 0.00000 0.03550 0.03519 0.64019 D5 1.81756 0.00000 0.00000 -0.03128 -0.03132 1.78624 D6 1.36479 -0.00002 0.00000 -0.03888 -0.03877 1.32602 D7 0.02747 -0.00003 0.00000 -0.03607 -0.03606 -0.00859 D8 -2.70804 0.00002 0.00000 0.02361 0.02342 -2.68462 D9 0.00830 -0.00002 0.00000 -0.01769 -0.01771 -0.00940 D10 2.97661 -0.00002 0.00000 -0.01748 -0.01739 2.95922 D11 -2.96371 -0.00002 0.00000 -0.00573 -0.00585 -2.96957 D12 0.00459 -0.00003 0.00000 -0.00552 -0.00554 -0.00095 D13 1.01624 -0.00005 0.00000 -0.00381 -0.00353 1.01271 D14 3.02590 -0.00002 0.00000 0.00080 0.00111 3.02701 D15 -3.13570 -0.00002 0.00000 -0.00217 -0.00218 -3.13788 D16 -1.12603 0.00001 0.00000 0.00244 0.00246 -1.12357 D17 -1.10401 -0.00002 0.00000 -0.00114 -0.00132 -1.10533 D18 0.90566 0.00001 0.00000 0.00347 0.00332 0.90897 D19 -0.56951 0.00000 0.00000 -0.06517 -0.06498 -0.63449 D20 -2.73158 -0.00001 0.00000 -0.06871 -0.06858 -2.80015 D21 1.54674 -0.00002 0.00000 -0.07132 -0.07123 1.47551 D22 1.17267 0.00003 0.00000 -0.00836 -0.00850 1.16418 D23 -0.98940 0.00002 0.00000 -0.01191 -0.01209 -1.00149 D24 -2.99426 0.00001 0.00000 -0.01452 -0.01474 -3.00901 D25 1.32793 0.00001 0.00000 -0.00179 -0.00144 1.32650 D26 -0.83414 0.00000 0.00000 -0.00533 -0.00503 -0.83917 D27 -2.83901 -0.00001 0.00000 -0.00795 -0.00768 -2.84669 D28 2.95556 0.00004 0.00000 -0.00890 -0.00892 2.94665 D29 0.79349 0.00002 0.00000 -0.01245 -0.01251 0.78098 D30 -1.21138 0.00002 0.00000 -0.01506 -0.01516 -1.22654 D31 1.16831 -0.00001 0.00000 -0.02927 -0.02894 1.13937 D32 -1.79824 -0.00001 0.00000 -0.02938 -0.02915 -1.82739 D33 1.62519 -0.00003 0.00000 -0.03338 -0.03351 1.59168 D34 -1.34136 -0.00002 0.00000 -0.03348 -0.03372 -1.37508 D35 2.96660 -0.00002 0.00000 -0.03639 -0.03635 2.93026 D36 0.00005 -0.00001 0.00000 -0.03649 -0.03656 -0.03651 D37 -0.62641 0.00001 0.00000 0.02537 0.02563 -0.60078 D38 2.69023 0.00001 0.00000 0.02526 0.02541 2.71564 D39 -1.01816 -0.00002 0.00000 0.00213 0.00193 -1.01623 D40 -3.02890 -0.00001 0.00000 -0.00044 -0.00050 -3.02939 D41 3.13376 -0.00003 0.00000 0.00041 0.00040 3.13416 D42 1.12302 -0.00001 0.00000 -0.00216 -0.00203 1.12100 D43 1.10135 0.00000 0.00000 0.00321 0.00317 1.10451 D44 -0.90939 0.00001 0.00000 0.00064 0.00074 -0.90865 D45 2.76653 0.00001 0.00000 -0.05603 -0.05616 2.71036 D46 -1.51131 0.00001 0.00000 -0.05723 -0.05733 -1.56864 D47 0.60359 0.00001 0.00000 -0.05560 -0.05575 0.54784 D48 0.98942 0.00001 0.00000 -0.01325 -0.01298 0.97644 D49 2.99476 0.00000 0.00000 -0.01445 -0.01415 2.98061 D50 -1.17352 0.00000 0.00000 -0.01281 -0.01257 -1.18609 D51 0.83193 -0.00001 0.00000 -0.00842 -0.00876 0.82316 D52 2.83727 -0.00002 0.00000 -0.00962 -0.00993 2.82734 D53 -1.33101 -0.00002 0.00000 -0.00799 -0.00835 -1.33936 D54 -0.80126 0.00004 0.00000 0.00211 0.00226 -0.79900 D55 1.20408 0.00003 0.00000 0.00092 0.00109 1.20518 D56 -2.96420 0.00003 0.00000 0.00255 0.00267 -2.96153 D57 0.00062 0.00001 0.00000 0.00309 0.00331 0.00392 D58 -1.83281 0.00002 0.00000 0.08183 0.08241 -1.75040 D59 1.93729 0.00004 0.00000 0.00158 0.00164 1.93893 D60 1.78111 0.00000 0.00000 0.06991 0.06940 1.85051 D61 -0.05232 0.00001 0.00000 0.14865 0.14850 0.09618 D62 -2.56541 0.00003 0.00000 0.06840 0.06774 -2.49767 D63 -1.92741 -0.00006 0.00000 -0.01790 -0.01763 -1.94504 D64 2.52236 -0.00004 0.00000 0.06084 0.06147 2.58382 D65 0.00926 -0.00002 0.00000 -0.01941 -0.01929 -0.01003 D66 -1.95512 -0.00001 0.00000 -0.01373 -0.01347 -1.96859 D67 2.72971 -0.00006 0.00000 -0.06034 -0.06030 2.66941 D68 0.02886 0.00002 0.00000 0.01027 0.01011 0.03898 D69 2.31611 -0.00005 0.00000 -0.07003 -0.07091 2.24520 D70 -0.33684 0.00002 0.00000 0.00511 0.00499 -0.33186 D71 -1.46322 -0.00005 0.00000 0.01085 0.01087 -1.45235 D72 1.95611 0.00001 0.00000 0.00502 0.00484 1.96095 D73 -0.04362 0.00002 0.00000 0.02069 0.02066 -0.02296 D74 -2.69253 -0.00001 0.00000 -0.04802 -0.04760 -2.74013 D75 -0.01953 0.00002 0.00000 0.07173 0.07179 0.05225 D76 2.13570 0.00002 0.00000 0.07718 0.07721 2.21292 D77 -2.11993 0.00002 0.00000 0.08013 0.08022 -2.03971 D78 -2.17606 0.00000 0.00000 0.07344 0.07346 -2.10260 D79 -0.02082 0.00000 0.00000 0.07888 0.07889 0.05807 D80 2.00673 0.00001 0.00000 0.08184 0.08190 2.08862 D81 2.07861 0.00000 0.00000 0.07554 0.07552 2.15413 D82 -2.04934 0.00000 0.00000 0.08098 0.08095 -1.96839 D83 -0.02179 0.00000 0.00000 0.08394 0.08395 0.06216 D84 -0.05460 0.00000 0.00000 0.00256 0.00258 -0.05202 D85 -2.08334 -0.00001 0.00000 0.00284 0.00290 -2.08044 D86 1.99013 0.00000 0.00000 0.00038 0.00035 1.99048 D87 0.06011 -0.00001 0.00000 -0.01412 -0.01407 0.04603 D88 2.08809 0.00000 0.00000 -0.01212 -0.01213 2.07596 D89 -1.98330 0.00000 0.00000 -0.01499 -0.01492 -1.99823 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.090655 0.001800 NO RMS Displacement 0.024531 0.001200 NO Predicted change in Energy=-4.642087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.036563 -0.621887 -0.735893 2 6 0 -1.097879 -1.325259 0.016302 3 6 0 -1.094601 1.377451 0.191746 4 6 0 -2.027707 0.781315 -0.646597 5 1 0 -2.635535 -1.117531 -1.492541 6 1 0 -2.620813 1.373979 -1.336612 7 6 0 0.602623 -0.673254 -1.021066 8 1 0 0.350373 -1.339835 -1.825362 9 6 0 0.646477 0.725570 -0.962018 10 1 0 0.373476 1.490312 -1.661002 11 1 0 -0.912842 2.449750 0.151812 12 1 0 -0.952878 -2.394841 -0.137243 13 6 0 -0.681333 0.710030 1.476440 14 1 0 0.329125 1.058006 1.773135 15 1 0 -1.365379 1.055360 2.279654 16 6 0 -0.722248 -0.828060 1.390249 17 1 0 0.248729 -1.262507 1.700446 18 1 0 -1.473655 -1.219515 2.107870 19 8 0 1.671727 -1.198769 -0.255069 20 8 0 1.727665 1.127534 -0.152735 21 6 0 2.372110 -0.077597 0.341877 22 1 0 3.408495 -0.085491 -0.021419 23 1 0 2.245803 -0.121199 1.431238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393434 0.000000 3 C 2.396906 2.708400 0.000000 4 C 1.406069 2.396178 1.388842 0.000000 5 H 1.084871 2.164288 3.381750 2.165801 0.000000 6 H 2.164646 3.381655 2.159911 1.085885 2.496428 7 C 2.655045 2.095937 2.925213 3.028966 3.302323 8 H 2.720266 2.342941 3.679716 3.397650 3.012612 9 C 3.010892 2.864574 2.188029 2.693298 3.801325 10 H 3.335491 3.592447 2.366572 2.701365 3.985395 11 H 3.389060 3.781970 1.088328 2.159642 4.289180 12 H 2.162433 1.090232 3.789261 3.391558 2.509917 13 C 2.916345 2.539275 1.505549 2.514973 3.996715 14 H 3.835850 3.286754 2.151704 3.389147 4.918009 15 H 3.515277 3.295704 2.129888 3.012760 4.534778 16 C 2.508069 1.508653 2.537584 2.905693 3.472022 17 H 3.401280 2.157228 3.324167 3.855902 4.305248 18 H 2.959901 2.127686 3.249530 3.449258 3.784617 19 O 3.783569 2.785742 3.806458 4.214242 4.482235 20 O 4.191654 3.745460 2.854174 3.803497 5.086542 21 C 4.571021 3.701821 3.762683 4.590555 5.433512 22 H 5.517866 4.673955 4.739569 5.540261 6.305522 23 H 4.825537 3.825182 3.865306 4.836819 5.776558 6 7 8 9 10 6 H 0.000000 7 C 3.831614 0.000000 8 H 4.053591 1.074640 0.000000 9 C 3.352005 1.400756 2.258082 0.000000 10 H 3.014055 2.267828 2.835009 1.071419 0.000000 11 H 2.507958 3.664073 4.457116 2.577769 2.421040 12 H 4.292376 2.482859 2.379337 3.602104 4.378980 13 C 3.480757 3.130424 4.020977 2.776581 3.400736 14 H 4.297965 3.298427 4.324265 2.773498 3.461525 15 H 3.841226 4.213774 5.052911 3.829460 4.329154 16 C 3.986137 2.755665 3.428204 3.133741 3.985673 17 H 4.940552 2.806971 3.528120 3.346546 4.346597 18 H 4.461685 3.794677 4.337265 4.207437 4.995944 19 O 5.120026 1.416298 2.057108 2.292159 3.300493 20 O 4.513487 2.294026 3.283676 1.409072 2.059200 21 C 5.463852 2.311602 3.221427 2.307169 3.234873 22 H 6.341320 3.036063 3.765594 3.028414 3.792457 23 H 5.794869 3.003099 3.960199 3.000423 3.957844 11 12 13 14 15 11 H 0.000000 12 H 4.853372 0.000000 13 C 2.198832 3.509692 0.000000 14 H 2.471462 4.149124 1.109117 0.000000 15 H 2.583956 4.232663 1.110100 1.768590 0.000000 16 C 3.509144 2.200278 1.541047 2.192996 2.179892 17 H 4.186690 2.470454 2.192282 2.323043 2.883285 18 H 4.195734 2.587109 2.179363 2.923896 2.283920 19 O 4.489682 2.886697 3.489775 3.318015 4.553013 20 O 2.968718 4.426362 2.937992 2.381118 3.935562 21 C 4.149038 4.081019 3.351284 2.740781 4.359746 22 H 5.013124 4.936405 4.427543 3.743064 5.420918 23 H 4.268929 4.226245 3.043208 2.276197 3.891623 16 17 18 19 20 16 C 0.000000 17 H 1.108045 0.000000 18 H 1.110329 1.770438 0.000000 19 O 2.928415 2.419302 3.934125 0.000000 20 O 3.493884 3.366575 4.568088 2.329225 0.000000 21 C 3.352212 2.785402 4.383219 1.450485 1.453372 22 H 4.428008 3.786067 5.445666 2.076137 2.076984 23 H 3.051338 2.315893 3.936813 2.081911 2.082492 21 22 23 21 C 0.000000 22 H 1.098245 0.000000 23 H 1.097525 1.861005 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.011082 -0.744967 -0.685807 2 6 0 -1.053682 -1.351301 0.124995 3 6 0 -1.139463 1.355226 0.072233 4 6 0 -2.048459 0.660302 -0.714970 5 1 0 -2.589810 -1.321937 -1.399337 6 1 0 -2.657166 1.172989 -1.453735 7 6 0 0.629753 -0.733194 -0.959874 8 1 0 0.403371 -1.472992 -1.705731 9 6 0 0.627647 0.666323 -1.018732 10 1 0 0.333302 1.360172 -1.780226 11 1 0 -0.992594 2.425772 -0.057458 12 1 0 -0.873100 -2.424649 0.062380 13 6 0 -0.711001 0.812173 1.409466 14 1 0 0.286084 1.216951 1.678012 15 1 0 -1.409917 1.201109 2.179251 16 6 0 -0.701280 -0.728227 1.453011 17 1 0 0.281810 -1.102840 1.800812 18 1 0 -1.443056 -1.082482 2.199404 19 8 0 1.711631 -1.156943 -0.150011 20 8 0 1.691126 1.170302 -0.243811 21 6 0 2.372094 0.032909 0.351933 22 1 0 3.409971 0.028627 -0.007143 23 1 0 2.241888 0.076932 1.440818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062039 1.0943185 1.0189199 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2642492853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Transition_state\exer2_exo_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999601 0.026629 -0.000144 -0.009405 Ang= 3.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.535671373717E-02 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 0.9999 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 0.000279020 0.000651344 -0.000798059 2 6 0.000916983 -0.000398492 0.000031329 3 6 0.001219031 -0.000348604 -0.000223587 4 6 0.000236798 -0.000376986 -0.000446949 5 1 -0.000198040 -0.000028452 0.000195844 6 1 -0.000119647 -0.000007824 0.000115443 7 6 -0.000456375 -0.000698956 0.000064333 8 1 -0.000143041 -0.000047048 -0.000502143 9 6 -0.000550277 0.001095208 0.000218041 10 1 0.000122341 0.000113153 -0.000449108 11 1 -0.000254553 0.000262815 0.000118062 12 1 -0.000381180 -0.000268549 0.000231159 13 6 -0.000184240 0.000070085 0.000525642 14 1 -0.000045154 -0.000055186 0.000047526 15 1 -0.000034909 -0.000012295 0.000014073 16 6 -0.000086641 0.000093635 0.000465708 17 1 0.000042577 0.000095507 -0.000166885 18 1 0.000172673 -0.000045831 0.000190236 19 8 -0.000102496 -0.000263785 -0.000019614 20 8 -0.000298168 0.000217395 -0.000048881 21 6 -0.000141518 -0.000050326 0.000405572 22 1 0.000005098 0.000012526 -0.000005156 23 1 0.000001715 -0.000009333 0.000037412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219031 RMS 0.000351948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771975 RMS 0.000167631 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07818 0.00090 0.00296 0.00490 0.00517 Eigenvalues --- 0.00821 0.00839 0.01057 0.01365 0.01405 Eigenvalues --- 0.01706 0.01844 0.01912 0.01937 0.02214 Eigenvalues --- 0.02629 0.02752 0.02825 0.03041 0.03575 Eigenvalues --- 0.04355 0.05195 0.05250 0.05387 0.05685 Eigenvalues --- 0.06227 0.06402 0.06729 0.06970 0.07528 Eigenvalues --- 0.07649 0.08537 0.08934 0.09192 0.10209 Eigenvalues --- 0.10235 0.10504 0.11422 0.13750 0.20142 Eigenvalues --- 0.22203 0.23364 0.23718 0.23954 0.24441 Eigenvalues --- 0.25048 0.25082 0.25140 0.25563 0.26507 Eigenvalues --- 0.26964 0.27624 0.28273 0.30784 0.31925 Eigenvalues --- 0.32848 0.34730 0.36070 0.37327 0.42077 Eigenvalues --- 0.53817 0.55592 0.62280 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D60 D64 1 -0.50601 -0.45686 0.21947 0.20666 -0.20226 D58 D67 A34 D74 D69 1 -0.19217 -0.17995 -0.16378 0.16329 0.14262 RFO step: Lambda0=1.219084563D-05 Lambda=-1.53186417D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01489028 RMS(Int)= 0.00019569 Iteration 2 RMS(Cart)= 0.00019000 RMS(Int)= 0.00009593 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63321 0.00043 0.00000 -0.00435 -0.00425 2.62896 R2 2.65709 -0.00022 0.00000 -0.00003 0.00015 2.65723 R3 2.05011 -0.00001 0.00000 0.00069 0.00069 2.05080 R4 3.96075 -0.00056 0.00000 0.07580 0.07571 4.03645 R5 4.42752 0.00007 0.00000 0.03286 0.03297 4.46048 R6 2.06024 0.00018 0.00000 -0.00082 -0.00082 2.05942 R7 2.85094 0.00055 0.00000 -0.00157 -0.00160 2.84934 R8 2.62453 0.00024 0.00000 0.00278 0.00284 2.62738 R9 4.13478 -0.00066 0.00000 -0.06481 -0.06503 4.06975 R10 4.47217 0.00001 0.00000 -0.00512 -0.00506 4.46711 R11 2.05664 0.00018 0.00000 0.00198 0.00200 2.05864 R12 2.84508 0.00046 0.00000 0.00291 0.00293 2.84801 R13 2.05203 -0.00001 0.00000 -0.00084 -0.00084 2.05119 R14 2.03078 0.00038 0.00000 -0.00146 -0.00154 2.02924 R15 2.64704 0.00077 0.00000 0.00084 0.00076 2.64780 R16 2.67642 -0.00004 0.00000 -0.00611 -0.00607 2.67035 R17 2.02469 0.00017 0.00000 0.00318 0.00317 2.02786 R18 2.66276 -0.00021 0.00000 0.00474 0.00475 2.66751 R19 4.57510 0.00007 0.00000 -0.00842 -0.00838 4.56672 R20 2.09593 -0.00005 0.00000 -0.00072 -0.00072 2.09521 R21 2.09779 0.00003 0.00000 -0.00004 -0.00004 2.09774 R22 2.91216 0.00006 0.00000 -0.00019 -0.00020 2.91196 R23 2.09390 -0.00005 0.00000 0.00084 0.00084 2.09474 R24 2.09822 0.00002 0.00000 -0.00035 -0.00035 2.09787 R25 2.74102 0.00028 0.00000 0.00310 0.00305 2.74407 R26 2.74648 0.00034 0.00000 -0.00117 -0.00125 2.74523 R27 2.07538 0.00001 0.00000 -0.00007 -0.00007 2.07532 R28 2.07402 0.00004 0.00000 0.00005 0.00005 2.07408 A1 2.05468 0.00000 0.00000 0.00322 0.00327 2.05795 A2 2.11508 0.00002 0.00000 -0.00035 -0.00040 2.11468 A3 2.09868 0.00001 0.00000 -0.00123 -0.00127 2.09742 A4 1.69345 -0.00023 0.00000 -0.02303 -0.02293 1.67052 A5 1.56602 -0.00028 0.00000 -0.02154 -0.02152 1.54450 A6 2.10457 0.00003 0.00000 0.00105 0.00106 2.10563 A7 2.08631 0.00001 0.00000 0.01038 0.00992 2.09623 A8 1.69872 0.00018 0.00000 0.01358 0.01355 1.71227 A9 1.71754 0.00008 0.00000 -0.01593 -0.01580 1.70174 A10 1.37044 0.00015 0.00000 0.01693 0.01696 1.38740 A11 2.17003 0.00018 0.00000 -0.01923 -0.01920 2.15083 A12 2.00256 -0.00005 0.00000 0.00015 0.00019 2.00275 A13 1.65935 -0.00015 0.00000 0.00569 0.00563 1.66498 A14 1.53547 -0.00014 0.00000 0.00423 0.00435 1.53982 A15 2.10943 -0.00005 0.00000 -0.00302 -0.00302 2.10641 A16 2.10507 0.00002 0.00000 -0.00481 -0.00515 2.09992 A17 1.71257 0.00007 0.00000 -0.00019 -0.00022 1.71236 A18 1.67042 0.00018 0.00000 0.02238 0.02255 1.69297 A19 2.11636 0.00022 0.00000 0.02448 0.02441 2.14077 A20 2.00672 0.00000 0.00000 -0.00248 -0.00258 2.00414 A21 2.06113 0.00010 0.00000 -0.00185 -0.00182 2.05931 A22 2.09541 -0.00005 0.00000 0.00130 0.00129 2.09670 A23 2.11328 -0.00003 0.00000 0.00092 0.00090 2.11418 A24 1.89145 0.00007 0.00000 -0.00726 -0.00736 1.88409 A25 1.80218 -0.00036 0.00000 -0.01242 -0.01235 1.78983 A26 2.28939 -0.00016 0.00000 0.00955 0.00917 2.29856 A27 1.93031 0.00015 0.00000 0.00950 0.00914 1.93945 A28 1.90086 0.00001 0.00000 0.00422 0.00412 1.90498 A29 1.87008 -0.00008 0.00000 0.00754 0.00749 1.87757 A30 1.79540 -0.00030 0.00000 -0.00541 -0.00544 1.78996 A31 2.31489 -0.00005 0.00000 -0.01041 -0.01079 2.30410 A32 1.91039 0.00003 0.00000 -0.00351 -0.00348 1.90692 A33 1.94614 0.00004 0.00000 -0.00274 -0.00307 1.94307 A34 1.50048 -0.00026 0.00000 -0.02719 -0.02714 1.47334 A35 1.91693 -0.00003 0.00000 0.00049 0.00055 1.91748 A36 1.88637 0.00009 0.00000 -0.00167 -0.00166 1.88471 A37 1.96865 -0.00002 0.00000 0.00039 0.00028 1.96893 A38 1.84443 -0.00001 0.00000 0.00114 0.00113 1.84556 A39 1.93081 0.00002 0.00000 -0.00089 -0.00086 1.92995 A40 1.91197 -0.00005 0.00000 0.00057 0.00060 1.91257 A41 1.96761 -0.00002 0.00000 0.00152 0.00135 1.96896 A42 1.92188 -0.00002 0.00000 -0.00337 -0.00335 1.91854 A43 1.87960 0.00009 0.00000 0.00348 0.00354 1.88314 A44 1.93094 0.00002 0.00000 -0.00095 -0.00087 1.93007 A45 1.91102 -0.00005 0.00000 0.00119 0.00120 1.91222 A46 1.84820 -0.00002 0.00000 -0.00191 -0.00194 1.84626 A47 1.87577 -0.00014 0.00000 -0.00119 -0.00111 1.87466 A48 1.87460 -0.00009 0.00000 -0.00016 -0.00015 1.87444 A49 1.86165 0.00018 0.00000 0.00035 0.00028 1.86193 A50 1.89017 -0.00007 0.00000 -0.00140 -0.00139 1.88878 A51 1.89886 -0.00001 0.00000 -0.00074 -0.00073 1.89813 A52 1.88790 -0.00010 0.00000 0.00033 0.00035 1.88826 A53 1.89621 0.00001 0.00000 0.00134 0.00135 1.89756 A54 2.02267 0.00000 0.00000 0.00015 0.00014 2.02281 D1 -1.17213 -0.00006 0.00000 0.00861 0.00859 -1.16354 D2 -1.63236 -0.00014 0.00000 0.01332 0.01328 -1.61907 D3 -2.96696 -0.00014 0.00000 0.00677 0.00673 -2.96023 D4 0.64019 -0.00010 0.00000 -0.02156 -0.02167 0.61852 D5 1.78624 0.00012 0.00000 0.01857 0.01859 1.80484 D6 1.32602 0.00005 0.00000 0.02329 0.02329 1.34930 D7 -0.00859 0.00005 0.00000 0.01674 0.01673 0.00815 D8 -2.68462 0.00008 0.00000 -0.01160 -0.01166 -2.69628 D9 -0.00940 0.00000 0.00000 0.00770 0.00768 -0.00172 D10 2.95922 0.00017 0.00000 0.01011 0.01014 2.96936 D11 -2.96957 -0.00018 0.00000 -0.00225 -0.00231 -2.97188 D12 -0.00095 -0.00001 0.00000 0.00015 0.00014 -0.00080 D13 1.01271 0.00004 0.00000 0.00475 0.00485 1.01756 D14 3.02701 -0.00009 0.00000 0.00054 0.00068 3.02769 D15 -3.13788 0.00006 0.00000 0.00362 0.00360 -3.13427 D16 -1.12357 -0.00007 0.00000 -0.00059 -0.00057 -1.12414 D17 -1.10533 0.00006 0.00000 0.00343 0.00334 -1.10199 D18 0.90897 -0.00006 0.00000 -0.00078 -0.00084 0.90814 D19 -0.63449 0.00017 0.00000 0.04032 0.04039 -0.59410 D20 -2.80015 0.00017 0.00000 0.04301 0.04306 -2.75709 D21 1.47551 0.00015 0.00000 0.04512 0.04516 1.52067 D22 1.16418 -0.00005 0.00000 0.00619 0.00616 1.17034 D23 -1.00149 -0.00005 0.00000 0.00887 0.00884 -0.99265 D24 -3.00901 -0.00007 0.00000 0.01099 0.01093 -2.99807 D25 1.32650 -0.00007 0.00000 0.00081 0.00091 1.32740 D26 -0.83917 -0.00007 0.00000 0.00349 0.00358 -0.83559 D27 -2.84669 -0.00009 0.00000 0.00560 0.00568 -2.84101 D28 2.94665 0.00018 0.00000 0.01355 0.01355 2.96020 D29 0.78098 0.00018 0.00000 0.01623 0.01622 0.79720 D30 -1.22654 0.00017 0.00000 0.01835 0.01832 -1.20822 D31 1.13937 0.00016 0.00000 0.01856 0.01867 1.15805 D32 -1.82739 -0.00001 0.00000 0.01609 0.01616 -1.81123 D33 1.59168 0.00021 0.00000 0.02069 0.02066 1.61234 D34 -1.37508 0.00004 0.00000 0.01822 0.01815 -1.35693 D35 2.93026 0.00014 0.00000 0.02125 0.02128 2.95153 D36 -0.03651 -0.00003 0.00000 0.01878 0.01876 -0.01775 D37 -0.60078 0.00003 0.00000 -0.01037 -0.01030 -0.61108 D38 2.71564 -0.00014 0.00000 -0.01284 -0.01282 2.70282 D39 -1.01623 -0.00002 0.00000 -0.00083 -0.00083 -1.01706 D40 -3.02939 0.00012 0.00000 0.00253 0.00255 -3.02684 D41 3.13416 0.00005 0.00000 0.00104 0.00105 3.13521 D42 1.12100 0.00019 0.00000 0.00439 0.00444 1.12543 D43 1.10451 0.00001 0.00000 -0.00105 -0.00108 1.10343 D44 -0.90865 0.00014 0.00000 0.00230 0.00230 -0.90635 D45 2.71036 -0.00002 0.00000 0.02891 0.02889 2.73925 D46 -1.56864 0.00000 0.00000 0.02962 0.02960 -1.53904 D47 0.54784 -0.00001 0.00000 0.02943 0.02940 0.57723 D48 0.97644 0.00004 0.00000 0.00938 0.00946 0.98589 D49 2.98061 0.00006 0.00000 0.01008 0.01017 2.99078 D50 -1.18609 0.00005 0.00000 0.00990 0.00996 -1.17613 D51 0.82316 -0.00002 0.00000 0.00678 0.00668 0.82985 D52 2.82734 0.00000 0.00000 0.00748 0.00740 2.83474 D53 -1.33936 -0.00001 0.00000 0.00730 0.00719 -1.33217 D54 -0.79900 -0.00013 0.00000 -0.00103 -0.00099 -0.79999 D55 1.20518 -0.00011 0.00000 -0.00032 -0.00028 1.20490 D56 -2.96153 -0.00012 0.00000 -0.00051 -0.00048 -2.96201 D57 0.00392 -0.00003 0.00000 -0.00398 -0.00388 0.00005 D58 -1.75040 -0.00033 0.00000 -0.04620 -0.04605 -1.79645 D59 1.93893 -0.00040 0.00000 -0.00814 -0.00810 1.93083 D60 1.85051 0.00026 0.00000 -0.03270 -0.03279 1.81772 D61 0.09618 -0.00004 0.00000 -0.07493 -0.07496 0.02122 D62 -2.49767 -0.00011 0.00000 -0.03686 -0.03702 -2.53469 D63 -1.94504 0.00035 0.00000 0.01206 0.01216 -1.93287 D64 2.58382 0.00004 0.00000 -0.03016 -0.03001 2.55382 D65 -0.01003 -0.00002 0.00000 0.00790 0.00794 -0.00210 D66 -1.96859 0.00017 0.00000 0.01016 0.01022 -1.95837 D67 2.66941 0.00003 0.00000 0.03305 0.03310 2.70252 D68 0.03898 0.00007 0.00000 -0.00239 -0.00243 0.03655 D69 2.24520 0.00014 0.00000 0.03526 0.03503 2.28023 D70 -0.33186 0.00000 0.00000 -0.00123 -0.00125 -0.33311 D71 -1.45235 0.00021 0.00000 -0.00361 -0.00365 -1.45600 D72 1.96095 -0.00027 0.00000 -0.00572 -0.00578 1.95517 D73 -0.02296 -0.00004 0.00000 -0.01023 -0.01024 -0.03320 D74 -2.74013 -0.00006 0.00000 0.02181 0.02193 -2.71820 D75 0.05225 -0.00009 0.00000 -0.04210 -0.04206 0.01019 D76 2.21292 -0.00011 0.00000 -0.04613 -0.04611 2.16681 D77 -2.03971 -0.00015 0.00000 -0.04830 -0.04826 -2.08797 D78 -2.10260 -0.00005 0.00000 -0.04236 -0.04234 -2.14493 D79 0.05807 -0.00007 0.00000 -0.04638 -0.04638 0.01169 D80 2.08862 -0.00011 0.00000 -0.04856 -0.04853 2.04009 D81 2.15413 -0.00002 0.00000 -0.04357 -0.04356 2.11057 D82 -1.96839 -0.00004 0.00000 -0.04759 -0.04761 -2.01600 D83 0.06216 -0.00008 0.00000 -0.04977 -0.04976 0.01241 D84 -0.05202 -0.00010 0.00000 -0.00379 -0.00378 -0.05580 D85 -2.08044 -0.00005 0.00000 -0.00367 -0.00365 -2.08409 D86 1.99048 0.00001 0.00000 -0.00241 -0.00242 1.98806 D87 0.04603 0.00009 0.00000 0.00851 0.00852 0.05455 D88 2.07596 0.00005 0.00000 0.00723 0.00722 2.08319 D89 -1.99823 -0.00001 0.00000 0.00852 0.00853 -1.98969 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.058514 0.001800 NO RMS Displacement 0.014873 0.001200 NO Predicted change in Energy=-7.536851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.037875 -0.624749 -0.732205 2 6 0 -1.116902 -1.336093 0.030155 3 6 0 -1.071047 1.369181 0.181507 4 6 0 -2.012727 0.778994 -0.653949 5 1 0 -2.644704 -1.118331 -1.484450 6 1 0 -2.599837 1.373935 -1.346432 7 6 0 0.607143 -0.662095 -1.035624 8 1 0 0.334719 -1.330035 -1.831078 9 6 0 0.639976 0.736807 -0.963297 10 1 0 0.386586 1.498958 -1.674958 11 1 0 -0.891510 2.443076 0.145779 12 1 0 -0.981123 -2.406994 -0.119483 13 6 0 -0.680920 0.705091 1.476936 14 1 0 0.322009 1.056344 1.793242 15 1 0 -1.383146 1.050463 2.264254 16 6 0 -0.714608 -0.833221 1.393516 17 1 0 0.267481 -1.260623 1.679141 18 1 0 -1.442691 -1.229658 2.131861 19 8 0 1.668988 -1.190956 -0.267766 20 8 0 1.720066 1.135564 -0.146613 21 6 0 2.360976 -0.071513 0.345905 22 1 0 3.401029 -0.075737 -0.006707 23 1 0 2.223286 -0.124846 1.433480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391184 0.000000 3 C 2.396952 2.709893 0.000000 4 C 1.406148 2.396684 1.390347 0.000000 5 H 1.085237 2.162320 3.382237 2.165404 0.000000 6 H 2.165136 3.382061 2.161438 1.085443 2.496488 7 C 2.662626 2.135998 2.902380 3.014321 3.314228 8 H 2.708164 2.360387 3.648622 3.368106 3.006980 9 C 3.012993 2.893179 2.153619 2.671013 3.808184 10 H 3.358113 3.633923 2.363894 2.705090 4.009391 11 H 3.390658 3.787650 1.089386 2.160060 4.291266 12 H 2.160682 1.089796 3.789218 3.391221 2.508244 13 C 2.913778 2.539624 1.507100 2.513929 3.993886 14 H 3.843567 3.301923 2.153175 3.393620 4.926851 15 H 3.494820 3.279899 2.129982 2.997661 4.510874 16 C 2.512605 1.507805 2.539014 2.911437 3.476960 17 H 3.396114 2.154383 3.309144 3.847427 4.302253 18 H 2.987144 2.129468 3.270468 3.481430 3.812471 19 O 3.778508 2.805531 3.776763 4.193431 4.482581 20 O 4.190911 3.766792 2.820027 3.783949 5.091274 21 C 4.562705 3.714094 3.725776 4.566436 5.431653 22 H 5.514475 4.690582 4.703475 5.518898 6.310437 23 H 4.805995 3.820117 3.827817 4.808127 5.761828 6 7 8 9 10 6 H 0.000000 7 C 3.811396 0.000000 8 H 4.019695 1.073827 0.000000 9 C 3.324021 1.401156 2.262313 0.000000 10 H 3.007039 2.264407 2.833772 1.073098 0.000000 11 H 2.507616 3.644690 4.432603 2.546930 2.416603 12 H 4.291976 2.531121 2.412641 3.636409 4.421152 13 C 3.478649 3.137078 4.014500 2.774979 3.421144 14 H 4.300651 3.322171 4.339431 2.793155 3.496925 15 H 3.823875 4.217025 5.038806 3.822105 4.341715 16 C 3.991609 2.770746 3.427231 3.139181 4.008393 17 H 4.931176 2.800635 3.511548 3.333311 4.345048 18 H 4.496243 3.815352 4.344438 4.217166 5.028266 19 O 5.095591 1.413087 2.059990 2.293229 3.295508 20 O 4.489760 2.293581 3.291775 1.411585 2.060597 21 C 5.437185 2.309402 3.229373 2.308513 3.232410 22 H 6.317183 3.034516 3.782043 3.032937 3.788085 23 H 5.765134 2.999505 3.959356 2.998976 3.958862 11 12 13 14 15 11 H 0.000000 12 H 4.858145 0.000000 13 C 2.199300 3.510519 0.000000 14 H 2.471799 4.165498 1.108735 0.000000 15 H 2.582444 4.218747 1.110078 1.769022 0.000000 16 C 3.510309 2.199308 1.540940 2.191987 2.180228 17 H 4.172750 2.471483 2.191890 2.320415 2.899663 18 H 4.211567 2.582191 2.180017 2.907685 2.284737 19 O 4.464679 2.919559 3.487269 3.333536 4.555283 20 O 2.935202 4.454982 2.930179 2.392463 3.930578 21 C 4.116051 4.103740 3.336985 2.743033 4.354002 22 H 4.979313 4.964951 4.412844 3.741897 5.414233 23 H 4.237258 4.229436 3.020777 2.267045 3.883025 16 17 18 19 20 16 C 0.000000 17 H 1.108491 0.000000 18 H 1.110144 1.769351 0.000000 19 O 2.927347 2.399900 3.929663 0.000000 20 O 3.489376 3.344412 4.559468 2.330232 0.000000 21 C 3.337199 2.752130 4.358763 1.452099 1.452713 22 H 4.412808 3.750355 5.419099 2.076495 2.076646 23 H 3.022352 2.274974 3.892008 2.082805 2.082921 21 22 23 21 C 0.000000 22 H 1.098210 0.000000 23 H 1.097553 1.861084 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.019237 -0.710101 -0.700737 2 6 0 -1.086319 -1.354524 0.105351 3 6 0 -1.101689 1.355315 0.097726 4 6 0 -2.025857 0.696025 -0.704967 5 1 0 -2.611208 -1.260531 -1.424848 6 1 0 -2.622738 1.235917 -1.433277 7 6 0 0.627402 -0.705381 -0.992039 8 1 0 0.373857 -1.424799 -1.747855 9 6 0 0.628602 0.695739 -1.001876 10 1 0 0.361709 1.408929 -1.757964 11 1 0 -0.946031 2.429051 -0.000370 12 1 0 -0.925907 -2.429013 0.019348 13 6 0 -0.703132 0.777311 1.431298 14 1 0 0.290140 1.169084 1.729992 15 1 0 -1.416732 1.152292 2.194474 16 6 0 -0.702016 -0.763613 1.438247 17 1 0 0.287978 -1.151226 1.751967 18 1 0 -1.424645 -1.132431 2.196007 19 8 0 1.697049 -1.164175 -0.190679 20 8 0 1.695515 1.166005 -0.206188 21 6 0 2.360840 0.004678 0.358645 22 1 0 3.402434 0.003295 0.010587 23 1 0 2.219078 0.012107 1.446979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8993384 1.0982877 1.0237207 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3792190286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Transition_state\exer2_exo_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.013306 0.000080 0.004649 Ang= -1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.542982854847E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9999 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 -0.000020748 -0.000165863 0.000108610 2 6 -0.000171880 0.000038606 -0.000014560 3 6 -0.000096186 -0.000085874 -0.000152063 4 6 0.000046308 0.000225647 0.000153449 5 1 0.000005408 -0.000008088 -0.000010811 6 1 0.000003868 0.000006185 -0.000008090 7 6 0.000138672 0.000195343 0.000019553 8 1 -0.000048548 0.000043612 0.000057490 9 6 -0.000148110 -0.000328341 0.000103757 10 1 0.000079052 -0.000029872 0.000000251 11 1 0.000024704 0.000013167 0.000002433 12 1 0.000092791 0.000047177 -0.000066698 13 6 0.000007400 0.000008411 -0.000043269 14 1 -0.000014212 0.000013386 0.000036445 15 1 -0.000033006 -0.000004708 -0.000029452 16 6 -0.000014600 0.000022897 -0.000049077 17 1 0.000012076 -0.000004463 -0.000021954 18 1 0.000013163 -0.000006463 0.000008180 19 8 0.000098101 0.000046418 -0.000043520 20 8 0.000029402 -0.000023469 -0.000034763 21 6 0.000002416 -0.000003634 -0.000018865 22 1 0.000000519 0.000001795 0.000006989 23 1 -0.000006589 -0.000001868 -0.000004037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328341 RMS 0.000080152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233207 RMS 0.000034172 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07607 0.00064 0.00296 0.00488 0.00520 Eigenvalues --- 0.00829 0.00842 0.01083 0.01372 0.01415 Eigenvalues --- 0.01707 0.01853 0.01923 0.01954 0.02213 Eigenvalues --- 0.02630 0.02759 0.02842 0.03044 0.03607 Eigenvalues --- 0.04355 0.05183 0.05266 0.05409 0.05686 Eigenvalues --- 0.06228 0.06402 0.06729 0.06972 0.07542 Eigenvalues --- 0.07672 0.08537 0.08935 0.09197 0.10210 Eigenvalues --- 0.10236 0.10507 0.11435 0.13770 0.20145 Eigenvalues --- 0.22206 0.23387 0.23721 0.23957 0.24445 Eigenvalues --- 0.25049 0.25082 0.25140 0.25562 0.26507 Eigenvalues --- 0.26966 0.27625 0.28272 0.30784 0.31928 Eigenvalues --- 0.32855 0.34744 0.36122 0.37336 0.42082 Eigenvalues --- 0.53827 0.55606 0.62330 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D60 D64 1 -0.50746 -0.46044 0.21878 0.20836 -0.19720 D58 D67 D74 A34 D69 1 -0.18865 -0.17784 0.16347 -0.16157 0.14004 RFO step: Lambda0=1.268452022D-07 Lambda=-1.28010473D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00629475 RMS(Int)= 0.00004828 Iteration 2 RMS(Cart)= 0.00004397 RMS(Int)= 0.00002596 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62896 -0.00009 0.00000 -0.00201 -0.00201 2.62695 R2 2.65723 0.00011 0.00000 0.00065 0.00067 2.65790 R3 2.05080 0.00001 0.00000 0.00043 0.00043 2.05123 R4 4.03645 0.00005 0.00000 0.03335 0.03333 4.06978 R5 4.46048 -0.00001 0.00000 0.00323 0.00325 4.46373 R6 2.05942 -0.00003 0.00000 -0.00084 -0.00084 2.05857 R7 2.84934 -0.00005 0.00000 -0.00140 -0.00139 2.84795 R8 2.62738 -0.00016 0.00000 0.00145 0.00146 2.62884 R9 4.06975 0.00005 0.00000 -0.03472 -0.03476 4.03499 R10 4.46711 -0.00002 0.00000 -0.00963 -0.00961 4.45750 R11 2.05864 0.00001 0.00000 0.00087 0.00087 2.05951 R12 2.84801 -0.00006 0.00000 0.00129 0.00128 2.84929 R13 2.05119 0.00001 0.00000 -0.00038 -0.00038 2.05081 R14 2.02924 -0.00004 0.00000 -0.00157 -0.00157 2.02767 R15 2.64780 -0.00023 0.00000 -0.00088 -0.00087 2.64693 R16 2.67035 0.00004 0.00000 -0.00285 -0.00285 2.66750 R17 2.02786 -0.00001 0.00000 0.00132 0.00131 2.02918 R18 2.66751 0.00001 0.00000 0.00308 0.00309 2.67060 R19 4.56672 0.00001 0.00000 -0.01183 -0.01182 4.55490 R20 2.09521 0.00000 0.00000 -0.00044 -0.00044 2.09477 R21 2.09774 0.00000 0.00000 0.00011 0.00011 2.09786 R22 2.91196 -0.00002 0.00000 0.00002 0.00002 2.91197 R23 2.09474 0.00001 0.00000 0.00043 0.00043 2.09517 R24 2.09787 0.00000 0.00000 -0.00006 -0.00006 2.09781 R25 2.74407 -0.00006 0.00000 0.00108 0.00106 2.74513 R26 2.74523 -0.00005 0.00000 -0.00129 -0.00131 2.74392 R27 2.07532 0.00000 0.00000 -0.00006 -0.00006 2.07526 R28 2.07408 0.00000 0.00000 0.00004 0.00004 2.07412 A1 2.05795 -0.00002 0.00000 0.00111 0.00111 2.05906 A2 2.11468 0.00000 0.00000 -0.00025 -0.00026 2.11442 A3 2.09742 0.00001 0.00000 -0.00089 -0.00089 2.09653 A4 1.67052 0.00004 0.00000 -0.00242 -0.00244 1.66808 A5 1.54450 0.00003 0.00000 -0.00137 -0.00132 1.54318 A6 2.10563 0.00000 0.00000 0.00146 0.00143 2.10705 A7 2.09623 -0.00001 0.00000 0.00295 0.00288 2.09911 A8 1.71227 -0.00004 0.00000 -0.00295 -0.00294 1.70932 A9 1.70174 -0.00002 0.00000 -0.01002 -0.00999 1.69176 A10 1.38740 -0.00002 0.00000 -0.00241 -0.00242 1.38498 A11 2.15083 -0.00003 0.00000 -0.01110 -0.01113 2.13969 A12 2.00275 0.00002 0.00000 0.00198 0.00194 2.00468 A13 1.66498 0.00003 0.00000 0.00789 0.00789 1.67287 A14 1.53982 0.00002 0.00000 0.00592 0.00595 1.54577 A15 2.10641 -0.00002 0.00000 -0.00042 -0.00045 2.10596 A16 2.09992 0.00002 0.00000 -0.00421 -0.00429 2.09563 A17 1.71236 0.00001 0.00000 -0.00158 -0.00159 1.71077 A18 1.69297 -0.00003 0.00000 0.00777 0.00781 1.70077 A19 2.14077 -0.00003 0.00000 0.00971 0.00970 2.15047 A20 2.00414 -0.00001 0.00000 -0.00111 -0.00112 2.00301 A21 2.05931 -0.00001 0.00000 -0.00161 -0.00160 2.05771 A22 2.09670 0.00000 0.00000 0.00066 0.00065 2.09735 A23 2.11418 0.00000 0.00000 0.00062 0.00061 2.11480 A24 1.88409 -0.00001 0.00000 -0.00707 -0.00709 1.87700 A25 1.78983 0.00005 0.00000 0.00423 0.00424 1.79407 A26 2.29856 -0.00003 0.00000 0.00549 0.00537 2.30393 A27 1.93945 0.00001 0.00000 0.00325 0.00315 1.94260 A28 1.90498 0.00001 0.00000 0.00202 0.00203 1.90701 A29 1.87757 0.00004 0.00000 0.00724 0.00724 1.88481 A30 1.78996 0.00003 0.00000 0.00244 0.00245 1.79242 A31 2.30410 -0.00001 0.00000 -0.00627 -0.00638 2.29771 A32 1.90692 0.00001 0.00000 -0.00191 -0.00195 1.90497 A33 1.94307 -0.00002 0.00000 -0.00378 -0.00391 1.93916 A34 1.47334 0.00003 0.00000 -0.01222 -0.01221 1.46113 A35 1.91748 0.00001 0.00000 0.00114 0.00115 1.91863 A36 1.88471 -0.00001 0.00000 -0.00159 -0.00157 1.88314 A37 1.96893 -0.00001 0.00000 -0.00012 -0.00016 1.96877 A38 1.84556 0.00000 0.00000 0.00065 0.00065 1.84621 A39 1.92995 -0.00001 0.00000 0.00022 0.00023 1.93018 A40 1.91257 0.00002 0.00000 -0.00031 -0.00030 1.91227 A41 1.96896 0.00000 0.00000 -0.00007 -0.00010 1.96886 A42 1.91854 0.00000 0.00000 -0.00067 -0.00066 1.91788 A43 1.88314 0.00000 0.00000 0.00117 0.00118 1.88432 A44 1.93007 -0.00001 0.00000 -0.00005 -0.00004 1.93003 A45 1.91222 0.00001 0.00000 0.00027 0.00028 1.91250 A46 1.84626 0.00000 0.00000 -0.00065 -0.00065 1.84561 A47 1.87466 0.00001 0.00000 -0.00024 -0.00023 1.87443 A48 1.87444 0.00002 0.00000 0.00013 0.00015 1.87460 A49 1.86193 -0.00005 0.00000 -0.00023 -0.00025 1.86169 A50 1.88878 0.00001 0.00000 -0.00046 -0.00045 1.88833 A51 1.89813 0.00001 0.00000 -0.00057 -0.00056 1.89757 A52 1.88826 0.00001 0.00000 0.00057 0.00057 1.88883 A53 1.89756 0.00002 0.00000 0.00064 0.00064 1.89820 A54 2.02281 0.00000 0.00000 0.00003 0.00003 2.02284 D1 -1.16354 0.00003 0.00000 0.00722 0.00720 -1.15634 D2 -1.61907 0.00004 0.00000 0.00799 0.00801 -1.61107 D3 -2.96023 0.00005 0.00000 0.01190 0.01190 -2.94834 D4 0.61852 0.00003 0.00000 -0.00541 -0.00543 0.61310 D5 1.80484 -0.00001 0.00000 0.00689 0.00688 1.81172 D6 1.34930 0.00001 0.00000 0.00767 0.00769 1.35699 D7 0.00815 0.00002 0.00000 0.01158 0.01158 0.01972 D8 -2.69628 -0.00001 0.00000 -0.00574 -0.00574 -2.70203 D9 -0.00172 -0.00001 0.00000 0.00372 0.00373 0.00201 D10 2.96936 -0.00004 0.00000 0.00160 0.00161 2.97096 D11 -2.97188 0.00003 0.00000 0.00398 0.00398 -2.96790 D12 -0.00080 0.00000 0.00000 0.00186 0.00186 0.00106 D13 1.01756 -0.00001 0.00000 -0.00303 -0.00301 1.01454 D14 3.02769 0.00002 0.00000 -0.00162 -0.00162 3.02607 D15 -3.13427 -0.00001 0.00000 -0.00270 -0.00270 -3.13698 D16 -1.12414 0.00002 0.00000 -0.00129 -0.00131 -1.12545 D17 -1.10199 -0.00001 0.00000 -0.00355 -0.00353 -1.10552 D18 0.90814 0.00002 0.00000 -0.00214 -0.00213 0.90600 D19 -0.59410 -0.00002 0.00000 0.01411 0.01412 -0.57998 D20 -2.75709 -0.00001 0.00000 0.01473 0.01473 -2.74236 D21 1.52067 -0.00001 0.00000 0.01520 0.01521 1.53588 D22 1.17034 0.00001 0.00000 0.00579 0.00577 1.17611 D23 -0.99265 0.00002 0.00000 0.00641 0.00638 -0.98627 D24 -2.99807 0.00003 0.00000 0.00689 0.00686 -2.99121 D25 1.32740 -0.00001 0.00000 0.00526 0.00529 1.33269 D26 -0.83559 0.00000 0.00000 0.00588 0.00591 -0.82968 D27 -2.84101 0.00001 0.00000 0.00636 0.00638 -2.83463 D28 2.96020 -0.00004 0.00000 -0.00209 -0.00210 2.95810 D29 0.79720 -0.00003 0.00000 -0.00148 -0.00148 0.79572 D30 -1.20822 -0.00003 0.00000 -0.00100 -0.00101 -1.20923 D31 1.15805 -0.00004 0.00000 0.00379 0.00379 1.16184 D32 -1.81123 -0.00001 0.00000 0.00593 0.00593 -1.80530 D33 1.61234 -0.00004 0.00000 0.00510 0.00509 1.61743 D34 -1.35693 -0.00002 0.00000 0.00724 0.00722 -1.34971 D35 2.95153 -0.00002 0.00000 0.00678 0.00678 2.95831 D36 -0.01775 0.00001 0.00000 0.00892 0.00892 -0.00883 D37 -0.61108 -0.00003 0.00000 -0.00933 -0.00931 -0.62039 D38 2.70282 0.00000 0.00000 -0.00718 -0.00717 2.69565 D39 -1.01706 -0.00001 0.00000 -0.00110 -0.00112 -1.01819 D40 -3.02684 -0.00004 0.00000 -0.00292 -0.00295 -3.02979 D41 3.13521 0.00000 0.00000 -0.00213 -0.00214 3.13307 D42 1.12543 -0.00003 0.00000 -0.00396 -0.00396 1.12147 D43 1.10343 0.00001 0.00000 -0.00237 -0.00237 1.10106 D44 -0.90635 -0.00002 0.00000 -0.00420 -0.00419 -0.91054 D45 2.73925 0.00003 0.00000 0.01893 0.01891 2.75816 D46 -1.53904 0.00003 0.00000 0.01943 0.01942 -1.51962 D47 0.57723 0.00004 0.00000 0.01787 0.01786 0.59509 D48 0.98589 0.00001 0.00000 0.00578 0.00580 0.99169 D49 2.99078 0.00000 0.00000 0.00629 0.00631 2.99709 D50 -1.17613 0.00002 0.00000 0.00473 0.00475 -1.17138 D51 0.82985 0.00001 0.00000 0.00581 0.00580 0.83564 D52 2.83474 0.00001 0.00000 0.00632 0.00630 2.84104 D53 -1.33217 0.00002 0.00000 0.00476 0.00474 -1.32743 D54 -0.79999 0.00001 0.00000 0.00393 0.00394 -0.79605 D55 1.20490 0.00001 0.00000 0.00443 0.00444 1.20935 D56 -2.96201 0.00002 0.00000 0.00287 0.00289 -2.95912 D57 0.00005 0.00000 0.00000 0.00178 0.00177 0.00182 D58 -1.79645 0.00001 0.00000 -0.01838 -0.01835 -1.81480 D59 1.93083 0.00006 0.00000 0.00728 0.00727 1.93809 D60 1.81772 -0.00005 0.00000 -0.02262 -0.02266 1.79505 D61 0.02122 -0.00005 0.00000 -0.04278 -0.04278 -0.02156 D62 -2.53469 0.00000 0.00000 -0.01712 -0.01717 -2.55186 D63 -1.93287 -0.00006 0.00000 -0.00061 -0.00061 -1.93348 D64 2.55382 -0.00005 0.00000 -0.02077 -0.02073 2.53309 D65 -0.00210 0.00000 0.00000 0.00489 0.00489 0.00279 D66 -1.95837 0.00000 0.00000 0.00353 0.00354 -1.95483 D67 2.70252 -0.00001 0.00000 0.01650 0.01649 2.71900 D68 0.03655 0.00001 0.00000 -0.00162 -0.00163 0.03492 D69 2.28023 0.00003 0.00000 0.02117 0.02110 2.30133 D70 -0.33311 0.00000 0.00000 -0.00241 -0.00242 -0.33552 D71 -1.45600 -0.00001 0.00000 -0.00445 -0.00443 -1.46043 D72 1.95517 0.00006 0.00000 0.00243 0.00243 1.95760 D73 -0.03320 -0.00001 0.00000 -0.00617 -0.00617 -0.03937 D74 -2.71820 0.00003 0.00000 0.01488 0.01489 -2.70332 D75 0.01019 0.00000 0.00000 -0.01923 -0.01923 -0.00904 D76 2.16681 -0.00001 0.00000 -0.02019 -0.02019 2.14662 D77 -2.08797 -0.00001 0.00000 -0.02085 -0.02085 -2.10882 D78 -2.14493 -0.00001 0.00000 -0.02080 -0.02079 -2.16573 D79 0.01169 -0.00002 0.00000 -0.02176 -0.02176 -0.01007 D80 2.04009 -0.00001 0.00000 -0.02242 -0.02241 2.01768 D81 2.11057 -0.00001 0.00000 -0.02153 -0.02154 2.08903 D82 -2.01600 -0.00002 0.00000 -0.02250 -0.02250 -2.03850 D83 0.01241 -0.00002 0.00000 -0.02315 -0.02316 -0.01075 D84 -0.05580 -0.00001 0.00000 -0.00213 -0.00213 -0.05793 D85 -2.08409 0.00000 0.00000 -0.00245 -0.00245 -2.08654 D86 1.98806 -0.00002 0.00000 -0.00180 -0.00180 1.98626 D87 0.05455 0.00001 0.00000 0.00504 0.00505 0.05960 D88 2.08319 0.00000 0.00000 0.00468 0.00468 2.08786 D89 -1.98969 0.00002 0.00000 0.00551 0.00551 -1.98418 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.024135 0.001800 NO RMS Displacement 0.006299 0.001200 NO Predicted change in Energy=-6.447393D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.044140 -0.624593 -0.728929 2 6 0 -1.128336 -1.339653 0.034245 3 6 0 -1.060849 1.365338 0.175389 4 6 0 -2.010633 0.779580 -0.655281 5 1 0 -2.654454 -1.116279 -1.479925 6 1 0 -2.595336 1.376167 -1.348070 7 6 0 0.612245 -0.659764 -1.036393 8 1 0 0.329019 -1.330380 -1.824672 9 6 0 0.636245 0.738568 -0.958720 10 1 0 0.392168 1.497529 -1.678051 11 1 0 -0.878738 2.439300 0.140642 12 1 0 -0.990939 -2.409366 -0.119103 13 6 0 -0.682631 0.702351 1.475694 14 1 0 0.316117 1.054717 1.802984 15 1 0 -1.394644 1.047516 2.254350 16 6 0 -0.714281 -0.836053 1.392997 17 1 0 0.271753 -1.261574 1.668539 18 1 0 -1.433297 -1.233984 2.139331 19 8 0 1.675235 -1.186967 -0.271758 20 8 0 1.719377 1.139025 -0.144074 21 6 0 2.363263 -0.066620 0.346024 22 1 0 3.403741 -0.067317 -0.005263 23 1 0 2.224283 -0.123979 1.433254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390123 0.000000 3 C 2.396764 2.709511 0.000000 4 C 1.406502 2.396882 1.391121 0.000000 5 H 1.085465 2.161399 3.382021 2.165369 0.000000 6 H 2.165686 3.382094 2.162335 1.085242 2.496632 7 C 2.674350 2.153633 2.892871 3.016032 3.328130 8 H 2.707521 2.362106 3.633026 3.360562 3.010947 9 C 3.015870 2.901504 2.135222 2.664530 3.813241 10 H 3.367467 3.646024 2.358808 2.708314 4.019098 11 H 3.391424 3.788681 1.089847 2.160869 4.292033 12 H 2.160216 1.089349 3.786820 3.390669 2.508225 13 C 2.911159 2.538937 1.507778 2.512092 3.991388 14 H 3.847269 3.308759 2.154434 3.395959 4.931025 15 H 3.481056 3.270835 2.129438 2.986166 4.495992 16 C 2.513127 1.507070 2.539449 2.913116 3.477999 17 H 3.393664 2.153430 3.302422 3.843922 4.300770 18 H 2.995230 2.129684 3.279064 3.492508 3.821531 19 O 3.789329 2.824351 3.768336 4.195238 4.495650 20 O 4.197197 3.779564 2.807655 3.781998 5.099146 21 C 4.570783 3.729488 3.715396 4.566140 5.441816 22 H 5.523916 4.707453 4.692302 5.518623 6.322710 23 H 4.810934 3.830815 3.819998 4.807590 5.768305 6 7 8 9 10 6 H 0.000000 7 C 3.811920 0.000000 8 H 4.013029 1.072999 0.000000 9 C 3.316812 1.400693 2.263803 0.000000 10 H 3.008122 2.261432 2.832412 1.073793 0.000000 11 H 2.508630 3.634920 4.419460 2.529083 2.410349 12 H 4.291236 2.544155 2.411527 3.641727 4.427994 13 C 3.476508 3.137298 4.005976 2.768956 3.425436 14 H 4.302212 3.330045 4.341514 2.798114 3.509910 15 H 3.811444 4.215614 5.026313 3.813631 4.342693 16 C 3.993211 2.773568 3.418512 3.135909 4.012626 17 H 4.927252 2.791911 3.494358 3.322035 4.338988 18 H 4.508347 3.820889 4.339167 4.215672 5.036456 19 O 5.095672 1.411579 2.060196 2.293273 3.290963 20 O 4.485821 2.292949 3.294763 1.413219 2.059877 21 C 5.435006 2.308454 3.232207 2.309389 3.229344 22 H 6.314720 3.034249 3.789392 3.036044 3.783719 23 H 5.763240 2.997481 3.957463 2.997899 3.958050 11 12 13 14 15 11 H 0.000000 12 H 4.856915 0.000000 13 C 2.199503 3.510158 0.000000 14 H 2.471463 4.171653 1.108503 0.000000 15 H 2.582824 4.212635 1.110138 1.769318 0.000000 16 C 3.510467 2.199613 1.540950 2.191991 2.180059 17 H 4.165882 2.471332 2.192040 2.320614 2.907224 18 H 4.218449 2.584131 2.180207 2.900298 2.284725 19 O 4.454511 2.937013 3.490364 3.343187 4.560514 20 O 2.919243 4.465144 2.929842 2.401516 3.931658 21 C 4.102730 4.117702 3.338404 2.751533 4.359458 22 H 4.964277 4.981100 4.414075 3.749952 5.419705 23 H 4.227291 4.239158 3.022379 2.273131 3.891431 16 17 18 19 20 16 C 0.000000 17 H 1.108717 0.000000 18 H 1.110112 1.769068 0.000000 19 O 2.933314 2.395846 3.934276 0.000000 20 O 3.490875 3.338272 4.558998 2.329912 0.000000 21 C 3.340577 2.747977 4.358045 1.452658 1.452022 22 H 4.416355 3.746627 5.418240 2.076624 2.076442 23 H 3.023876 2.271972 3.886971 2.082898 2.082805 21 22 23 21 C 0.000000 22 H 1.098179 0.000000 23 H 1.097577 1.861092 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028678 -0.694215 -0.705284 2 6 0 -1.103760 -1.354940 0.094972 3 6 0 -1.085904 1.354489 0.106177 4 6 0 -2.020937 0.712253 -0.699094 5 1 0 -2.626385 -1.232465 -1.434164 6 1 0 -2.613006 1.264101 -1.422052 7 6 0 0.629353 -0.695477 -1.000274 8 1 0 0.362094 -1.408224 -1.756508 9 6 0 0.627676 0.705176 -0.989821 10 1 0 0.373363 1.424144 -1.745758 11 1 0 -0.923089 2.428699 0.020555 12 1 0 -0.946297 -2.428087 -0.006233 13 6 0 -0.701997 0.761707 1.438325 14 1 0 0.288630 1.147596 1.752214 15 1 0 -1.423867 1.130756 2.196687 16 6 0 -0.705410 -0.779215 1.429557 17 1 0 0.286827 -1.172902 1.729105 18 1 0 -1.420683 -1.153960 2.191331 19 8 0 1.698026 -1.165830 -0.207012 20 8 0 1.699463 1.164028 -0.191123 21 6 0 2.362698 -0.004719 0.358892 22 1 0 3.404692 -0.003231 0.012130 23 1 0 2.219562 -0.012365 1.447069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9009825 1.0969917 1.0222631 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3348052242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Transition_state\exer2_exo_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005510 0.000053 0.001889 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.542936034770E-02 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9999 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 0.000079910 0.000130871 -0.000108302 2 6 0.000164944 -0.000038073 0.000043604 3 6 -0.000072566 0.000045740 0.000109139 4 6 0.000061800 -0.000150735 -0.000036784 5 1 -0.000003170 0.000006813 0.000014377 6 1 -0.000006396 -0.000008085 0.000009706 7 6 -0.000189583 0.000000947 -0.000052760 8 1 0.000053446 -0.000045330 -0.000059990 9 6 0.000207441 0.000215525 -0.000168759 10 1 -0.000047035 0.000039687 0.000022856 11 1 0.000020063 -0.000053867 -0.000034134 12 1 -0.000101293 -0.000052922 0.000077169 13 6 0.000014600 0.000001102 0.000021348 14 1 -0.000000252 -0.000004270 -0.000015708 15 1 0.000012421 -0.000005426 0.000017427 16 6 0.000020260 -0.000048182 0.000059018 17 1 -0.000012333 -0.000001517 0.000014444 18 1 -0.000016818 0.000015263 -0.000005924 19 8 -0.000111896 -0.000062551 0.000058207 20 8 -0.000065566 0.000021107 0.000008279 21 6 -0.000010966 -0.000005262 0.000028946 22 1 -0.000001716 -0.000002003 -0.000005860 23 1 0.000004702 0.000001167 0.000003699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215525 RMS 0.000070266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118170 RMS 0.000031568 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07825 0.00083 0.00294 0.00475 0.00521 Eigenvalues --- 0.00808 0.00841 0.01079 0.01372 0.01414 Eigenvalues --- 0.01699 0.01853 0.01922 0.01952 0.02208 Eigenvalues --- 0.02630 0.02759 0.02852 0.03046 0.03617 Eigenvalues --- 0.04354 0.05174 0.05273 0.05416 0.05687 Eigenvalues --- 0.06228 0.06402 0.06729 0.06973 0.07547 Eigenvalues --- 0.07686 0.08537 0.08935 0.09200 0.10209 Eigenvalues --- 0.10237 0.10507 0.11440 0.13775 0.20147 Eigenvalues --- 0.22205 0.23401 0.23722 0.23959 0.24451 Eigenvalues --- 0.25049 0.25082 0.25140 0.25562 0.26507 Eigenvalues --- 0.26967 0.27625 0.28270 0.30784 0.31918 Eigenvalues --- 0.32856 0.34747 0.36145 0.37339 0.42085 Eigenvalues --- 0.53827 0.55580 0.62329 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D60 D64 1 -0.50468 -0.46244 0.21847 0.20977 -0.19768 D58 D67 D74 A34 D69 1 -0.19066 -0.17587 0.16445 -0.16280 0.14051 RFO step: Lambda0=2.022125516D-08 Lambda=-7.29719469D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00298236 RMS(Int)= 0.00001082 Iteration 2 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000603 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62695 0.00003 0.00000 0.00093 0.00093 2.62788 R2 2.65790 -0.00009 0.00000 -0.00037 -0.00037 2.65754 R3 2.05123 -0.00001 0.00000 -0.00020 -0.00020 2.05103 R4 4.06978 -0.00005 0.00000 -0.01574 -0.01574 4.05403 R5 4.46373 0.00001 0.00000 -0.00060 -0.00060 4.46313 R6 2.05857 0.00003 0.00000 0.00041 0.00041 2.05898 R7 2.84795 0.00003 0.00000 0.00063 0.00064 2.84859 R8 2.62884 0.00000 0.00000 -0.00077 -0.00076 2.62807 R9 4.03499 -0.00003 0.00000 0.01606 0.01605 4.05104 R10 4.45750 0.00005 0.00000 0.00468 0.00469 4.46219 R11 2.05951 -0.00003 0.00000 -0.00047 -0.00047 2.05905 R12 2.84929 0.00006 0.00000 -0.00058 -0.00058 2.84870 R13 2.05081 -0.00001 0.00000 0.00018 0.00018 2.05099 R14 2.02767 0.00004 0.00000 0.00075 0.00075 2.02843 R15 2.64693 0.00012 0.00000 0.00035 0.00035 2.64728 R16 2.66750 -0.00004 0.00000 0.00139 0.00139 2.66889 R17 2.02918 -0.00002 0.00000 -0.00062 -0.00062 2.02856 R18 2.67060 -0.00005 0.00000 -0.00148 -0.00147 2.66912 R19 4.55490 -0.00002 0.00000 0.00384 0.00385 4.55875 R20 2.09477 -0.00001 0.00000 0.00016 0.00016 2.09493 R21 2.09786 0.00000 0.00000 -0.00002 -0.00002 2.09783 R22 2.91197 0.00002 0.00000 0.00003 0.00003 2.91200 R23 2.09517 -0.00001 0.00000 -0.00022 -0.00022 2.09495 R24 2.09781 0.00000 0.00000 0.00003 0.00003 2.09784 R25 2.74513 0.00004 0.00000 -0.00048 -0.00049 2.74464 R26 2.74392 0.00005 0.00000 0.00062 0.00062 2.74454 R27 2.07526 0.00000 0.00000 0.00002 0.00002 2.07528 R28 2.07412 0.00000 0.00000 -0.00002 -0.00002 2.07410 A1 2.05906 0.00002 0.00000 -0.00050 -0.00050 2.05856 A2 2.11442 -0.00001 0.00000 0.00010 0.00010 2.11452 A3 2.09653 -0.00001 0.00000 0.00043 0.00043 2.09695 A4 1.66808 -0.00008 0.00000 0.00052 0.00051 1.66859 A5 1.54318 -0.00005 0.00000 -0.00020 -0.00019 1.54300 A6 2.10705 0.00000 0.00000 -0.00066 -0.00067 2.10639 A7 2.09911 0.00001 0.00000 -0.00127 -0.00128 2.09783 A8 1.70932 0.00006 0.00000 0.00178 0.00179 1.71111 A9 1.69176 0.00004 0.00000 0.00498 0.00499 1.69675 A10 1.38498 0.00003 0.00000 0.00175 0.00174 1.38673 A11 2.13969 0.00004 0.00000 0.00555 0.00555 2.14524 A12 2.00468 -0.00002 0.00000 -0.00096 -0.00097 2.00371 A13 1.67287 -0.00004 0.00000 -0.00362 -0.00362 1.66925 A14 1.54577 -0.00001 0.00000 -0.00234 -0.00233 1.54344 A15 2.10596 0.00002 0.00000 0.00035 0.00035 2.10630 A16 2.09563 -0.00002 0.00000 0.00192 0.00191 2.09754 A17 1.71077 -0.00002 0.00000 0.00005 0.00005 1.71082 A18 1.70077 0.00004 0.00000 -0.00327 -0.00326 1.69751 A19 2.15047 0.00003 0.00000 -0.00429 -0.00429 2.14618 A20 2.00301 0.00000 0.00000 0.00061 0.00061 2.00362 A21 2.05771 0.00002 0.00000 0.00073 0.00074 2.05845 A22 2.09735 -0.00001 0.00000 -0.00032 -0.00033 2.09702 A23 2.11480 -0.00001 0.00000 -0.00025 -0.00025 2.11454 A24 1.87700 0.00004 0.00000 0.00385 0.00385 1.88085 A25 1.79407 -0.00010 0.00000 -0.00309 -0.00309 1.79098 A26 2.30393 0.00003 0.00000 -0.00242 -0.00245 2.30148 A27 1.94260 -0.00003 0.00000 -0.00157 -0.00160 1.94101 A28 1.90701 0.00001 0.00000 -0.00097 -0.00097 1.90604 A29 1.88481 -0.00006 0.00000 -0.00389 -0.00389 1.88092 A30 1.79242 -0.00004 0.00000 -0.00110 -0.00110 1.79132 A31 2.29771 0.00003 0.00000 0.00321 0.00318 2.30090 A32 1.90497 0.00001 0.00000 0.00097 0.00096 1.90593 A33 1.93916 0.00000 0.00000 0.00184 0.00180 1.94096 A34 1.46113 -0.00003 0.00000 0.00576 0.00576 1.46689 A35 1.91863 -0.00001 0.00000 -0.00044 -0.00044 1.91819 A36 1.88314 0.00001 0.00000 0.00060 0.00060 1.88374 A37 1.96877 0.00002 0.00000 0.00011 0.00010 1.96887 A38 1.84621 0.00000 0.00000 -0.00025 -0.00026 1.84595 A39 1.93018 0.00001 0.00000 -0.00004 -0.00004 1.93015 A40 1.91227 -0.00002 0.00000 0.00002 0.00002 1.91229 A41 1.96886 -0.00003 0.00000 0.00000 0.00000 1.96886 A42 1.91788 0.00001 0.00000 0.00028 0.00028 1.91816 A43 1.88432 0.00001 0.00000 -0.00051 -0.00051 1.88380 A44 1.93003 0.00002 0.00000 0.00011 0.00011 1.93014 A45 1.91250 -0.00001 0.00000 -0.00019 -0.00019 1.91231 A46 1.84561 0.00000 0.00000 0.00032 0.00032 1.84593 A47 1.87443 -0.00003 0.00000 0.00010 0.00010 1.87453 A48 1.87460 -0.00003 0.00000 -0.00009 -0.00008 1.87452 A49 1.86169 0.00004 0.00000 0.00012 0.00011 1.86180 A50 1.88833 -0.00001 0.00000 0.00021 0.00021 1.88853 A51 1.89757 -0.00001 0.00000 0.00028 0.00028 1.89785 A52 1.88883 0.00000 0.00000 -0.00027 -0.00027 1.88856 A53 1.89820 -0.00001 0.00000 -0.00030 -0.00030 1.89790 A54 2.02284 0.00000 0.00000 -0.00001 -0.00001 2.02283 D1 -1.15634 -0.00003 0.00000 -0.00339 -0.00339 -1.15973 D2 -1.61107 -0.00004 0.00000 -0.00363 -0.00363 -1.61470 D3 -2.94834 -0.00005 0.00000 -0.00567 -0.00567 -2.95401 D4 0.61310 -0.00002 0.00000 0.00253 0.00253 0.61562 D5 1.81172 0.00001 0.00000 -0.00318 -0.00318 1.80854 D6 1.35699 -0.00001 0.00000 -0.00343 -0.00342 1.35357 D7 0.01972 -0.00001 0.00000 -0.00547 -0.00547 0.01426 D8 -2.70203 0.00001 0.00000 0.00273 0.00273 -2.69930 D9 0.00201 0.00001 0.00000 -0.00178 -0.00178 0.00023 D10 2.97096 0.00004 0.00000 -0.00080 -0.00080 2.97017 D11 -2.96790 -0.00002 0.00000 -0.00195 -0.00195 -2.96985 D12 0.00106 0.00000 0.00000 -0.00097 -0.00097 0.00009 D13 1.01454 0.00001 0.00000 0.00235 0.00236 1.01690 D14 3.02607 -0.00001 0.00000 0.00139 0.00139 3.02746 D15 -3.13698 0.00001 0.00000 0.00215 0.00215 -3.13482 D16 -1.12545 -0.00001 0.00000 0.00119 0.00118 -1.12427 D17 -1.10552 0.00001 0.00000 0.00261 0.00262 -1.10291 D18 0.90600 -0.00001 0.00000 0.00164 0.00164 0.90765 D19 -0.57998 0.00003 0.00000 -0.00623 -0.00623 -0.58621 D20 -2.74236 0.00002 0.00000 -0.00658 -0.00657 -2.74893 D21 1.53588 0.00001 0.00000 -0.00682 -0.00682 1.52906 D22 1.17611 -0.00003 0.00000 -0.00284 -0.00285 1.17326 D23 -0.98627 -0.00004 0.00000 -0.00319 -0.00320 -0.98946 D24 -2.99121 -0.00005 0.00000 -0.00343 -0.00344 -2.99465 D25 1.33269 0.00000 0.00000 -0.00294 -0.00294 1.32975 D26 -0.82968 -0.00001 0.00000 -0.00329 -0.00328 -0.83296 D27 -2.83463 -0.00002 0.00000 -0.00353 -0.00352 -2.83816 D28 2.95810 0.00005 0.00000 0.00144 0.00144 2.95953 D29 0.79572 0.00004 0.00000 0.00109 0.00109 0.79681 D30 -1.20923 0.00003 0.00000 0.00085 0.00085 -1.20838 D31 1.16184 0.00005 0.00000 -0.00149 -0.00149 1.16035 D32 -1.80530 0.00002 0.00000 -0.00248 -0.00248 -1.80778 D33 1.61743 0.00004 0.00000 -0.00200 -0.00200 1.61543 D34 -1.34971 0.00002 0.00000 -0.00299 -0.00299 -1.35270 D35 2.95831 0.00000 0.00000 -0.00363 -0.00363 2.95469 D36 -0.00883 -0.00002 0.00000 -0.00462 -0.00462 -0.01345 D37 -0.62039 0.00003 0.00000 0.00414 0.00415 -0.61624 D38 2.69565 0.00000 0.00000 0.00315 0.00316 2.69881 D39 -1.01819 0.00001 0.00000 0.00127 0.00126 -1.01693 D40 -3.02979 0.00004 0.00000 0.00225 0.00225 -3.02754 D41 3.13307 0.00000 0.00000 0.00173 0.00172 3.13480 D42 1.12147 0.00003 0.00000 0.00271 0.00271 1.12418 D43 1.10106 -0.00001 0.00000 0.00181 0.00181 1.10287 D44 -0.91054 0.00003 0.00000 0.00279 0.00279 -0.90775 D45 2.75816 -0.00002 0.00000 -0.00812 -0.00812 2.75004 D46 -1.51962 -0.00002 0.00000 -0.00832 -0.00832 -1.52794 D47 0.59509 -0.00003 0.00000 -0.00781 -0.00782 0.58727 D48 0.99169 0.00000 0.00000 -0.00230 -0.00230 0.98939 D49 2.99709 0.00000 0.00000 -0.00251 -0.00250 2.99459 D50 -1.17138 -0.00001 0.00000 -0.00200 -0.00200 -1.17338 D51 0.83564 -0.00001 0.00000 -0.00275 -0.00275 0.83289 D52 2.84104 -0.00001 0.00000 -0.00295 -0.00295 2.83809 D53 -1.32743 -0.00002 0.00000 -0.00245 -0.00245 -1.32988 D54 -0.79605 0.00001 0.00000 -0.00087 -0.00087 -0.79692 D55 1.20935 0.00001 0.00000 -0.00107 -0.00107 1.20828 D56 -2.95912 -0.00001 0.00000 -0.00057 -0.00056 -2.95969 D57 0.00182 -0.00002 0.00000 -0.00182 -0.00183 -0.00001 D58 -1.81480 -0.00004 0.00000 0.00766 0.00767 -1.80713 D59 1.93809 -0.00009 0.00000 -0.00456 -0.00457 1.93353 D60 1.79505 0.00007 0.00000 0.01100 0.01099 1.80604 D61 -0.02156 0.00005 0.00000 0.02048 0.02048 -0.00108 D62 -2.55186 -0.00001 0.00000 0.00826 0.00825 -2.54361 D63 -1.93348 0.00008 0.00000 0.00032 0.00032 -1.93316 D64 2.53309 0.00006 0.00000 0.00980 0.00981 2.54290 D65 0.00279 0.00000 0.00000 -0.00242 -0.00242 0.00037 D66 -1.95483 -0.00001 0.00000 -0.00159 -0.00159 -1.95642 D67 2.71900 0.00002 0.00000 -0.00779 -0.00779 2.71121 D68 0.03492 -0.00001 0.00000 0.00089 0.00089 0.03581 D69 2.30133 -0.00004 0.00000 -0.01040 -0.01041 2.29092 D70 -0.33552 0.00001 0.00000 0.00126 0.00126 -0.33426 D71 -1.46043 0.00002 0.00000 0.00179 0.00180 -1.45863 D72 1.95760 -0.00008 0.00000 -0.00157 -0.00157 1.95603 D73 -0.03937 0.00001 0.00000 0.00298 0.00298 -0.03640 D74 -2.70332 -0.00005 0.00000 -0.00716 -0.00716 -2.71048 D75 -0.00904 0.00000 0.00000 0.00842 0.00842 -0.00062 D76 2.14662 0.00001 0.00000 0.00886 0.00886 2.15548 D77 -2.10882 0.00001 0.00000 0.00920 0.00920 -2.09962 D78 -2.16573 0.00000 0.00000 0.00894 0.00894 -2.15678 D79 -0.01007 0.00000 0.00000 0.00938 0.00939 -0.00068 D80 2.01768 0.00001 0.00000 0.00972 0.00972 2.02741 D81 2.08903 0.00000 0.00000 0.00926 0.00926 2.09829 D82 -2.03850 0.00001 0.00000 0.00970 0.00970 -2.02879 D83 -0.01075 0.00001 0.00000 0.01004 0.01004 -0.00071 D84 -0.05793 0.00001 0.00000 0.00093 0.00093 -0.05700 D85 -2.08654 0.00000 0.00000 0.00109 0.00109 -2.08545 D86 1.98626 0.00001 0.00000 0.00078 0.00078 1.98704 D87 0.05960 -0.00001 0.00000 -0.00237 -0.00237 0.05722 D88 2.08786 0.00000 0.00000 -0.00221 -0.00221 2.08565 D89 -1.98418 -0.00001 0.00000 -0.00261 -0.00260 -1.98678 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.010965 0.001800 NO RMS Displacement 0.002981 0.001200 NO Predicted change in Energy=-3.650540D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040843 -0.624954 -0.730235 2 6 0 -1.122533 -1.338043 0.032664 3 6 0 -1.065528 1.367096 0.178096 4 6 0 -2.011416 0.779016 -0.654699 5 1 0 -2.649518 -1.117757 -1.481674 6 1 0 -2.597309 1.374614 -1.347485 7 6 0 0.609352 -0.660233 -1.036666 8 1 0 0.331225 -1.329232 -1.828668 9 6 0 0.638151 0.738306 -0.961035 10 1 0 0.390131 1.499241 -1.676432 11 1 0 -0.884347 2.440937 0.142500 12 1 0 -0.985857 -2.408351 -0.118699 13 6 0 -0.681980 0.703855 1.476350 14 1 0 0.318366 1.056195 1.799055 15 1 0 -1.390094 1.048822 2.258623 16 6 0 -0.713936 -0.834547 1.393477 17 1 0 0.270461 -1.260581 1.673576 18 1 0 -1.436928 -1.231959 2.136260 19 8 0 1.671443 -1.188962 -0.270481 20 8 0 1.719775 1.137219 -0.144981 21 6 0 2.361626 -0.069552 0.345986 22 1 0 3.401999 -0.072208 -0.005642 23 1 0 2.222929 -0.125360 1.433321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390612 0.000000 3 C 2.396783 2.709646 0.000000 4 C 1.406308 2.396773 1.390716 0.000000 5 H 1.085358 2.161811 3.382064 2.165366 0.000000 6 H 2.165393 3.382053 2.161899 1.085339 2.496527 7 C 2.668085 2.145302 2.896711 3.014259 3.320782 8 H 2.707263 2.361789 3.639809 3.363165 3.008314 9 C 3.014756 2.898046 2.143716 2.667527 3.811142 10 H 3.364094 3.641338 2.361287 2.707414 4.015729 11 H 3.390994 3.788072 1.089600 2.160508 4.291629 12 H 2.160434 1.089564 3.787933 3.390925 2.508207 13 C 2.912260 2.539226 1.507469 2.512851 3.992416 14 H 3.845703 3.305859 2.153910 3.394940 4.929258 15 H 3.486871 3.274693 2.129609 2.991034 4.502226 16 C 2.512919 1.507406 2.539291 2.912399 3.477525 17 H 3.394769 2.153840 3.305452 3.845489 4.301428 18 H 2.991648 2.129605 3.275276 3.487622 3.817442 19 O 3.782928 2.814325 3.771692 4.193329 4.488069 20 O 4.194046 3.773221 2.813385 3.782844 5.095330 21 C 4.566011 3.721103 3.719883 4.565626 5.436050 22 H 5.518614 4.698426 4.697250 5.518236 6.316067 23 H 4.807319 3.824207 3.823214 4.807016 5.763921 6 7 8 9 10 6 H 0.000000 7 C 3.810496 0.000000 8 H 4.014802 1.073397 0.000000 9 C 3.320004 1.400879 2.263118 0.000000 10 H 3.008078 2.262893 2.833180 1.073466 0.000000 11 H 2.508254 3.638520 4.424624 2.536679 2.412384 12 H 4.291563 2.538360 2.413130 3.639832 4.425963 13 C 3.477420 3.137439 4.010383 2.772143 3.423754 14 H 4.301542 3.327478 4.341750 2.796678 3.504347 15 H 3.816743 4.216348 5.032299 3.817904 4.342434 16 C 3.992538 2.772557 3.423345 3.137791 4.011218 17 H 4.929013 2.796548 3.503444 3.327449 4.342061 18 H 4.503020 3.818585 4.342405 4.216768 5.033311 19 O 5.094517 1.412314 2.060050 2.293233 3.293158 20 O 4.487715 2.293246 3.293365 1.412440 2.060184 21 C 5.435485 2.308917 3.230858 2.308962 3.230802 22 H 6.315500 3.034414 3.785920 3.034562 3.785808 23 H 5.763462 2.998426 3.958336 2.998397 3.958414 11 12 13 14 15 11 H 0.000000 12 H 4.857378 0.000000 13 C 2.199446 3.510320 0.000000 14 H 2.471478 4.169154 1.108590 0.000000 15 H 2.582972 4.215105 1.110126 1.769207 0.000000 16 C 3.510382 2.199426 1.540964 2.192041 2.180080 17 H 4.168814 2.471429 2.192042 2.320665 2.903974 18 H 4.215518 2.583061 2.180093 2.903517 2.284541 19 O 4.458563 2.927659 3.488950 3.339839 4.558186 20 O 2.926394 4.460067 2.930007 2.397871 3.931464 21 C 4.108565 4.109933 3.337577 2.748387 4.357103 22 H 4.970977 4.972286 4.413327 3.746868 5.417358 23 H 4.231698 4.232862 3.021249 2.270946 3.887642 16 17 18 19 20 16 C 0.000000 17 H 1.108602 0.000000 18 H 1.110127 1.769201 0.000000 19 O 2.929914 2.397340 3.931440 0.000000 20 O 3.489650 3.340225 4.558710 2.330065 0.000000 21 C 3.337894 2.748457 4.357211 1.452399 1.452349 22 H 4.413572 3.746803 5.417378 2.076561 2.076537 23 H 3.021540 2.271250 3.887575 2.082865 2.082860 21 22 23 21 C 0.000000 22 H 1.098192 0.000000 23 H 1.097565 1.861087 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023784 -0.701914 -0.703133 2 6 0 -1.095085 -1.354821 0.100006 3 6 0 -1.093202 1.354823 0.102112 4 6 0 -2.022966 0.704394 -0.701985 5 1 0 -2.618723 -1.246056 -1.429740 6 1 0 -2.617302 1.250470 -1.427606 7 6 0 0.628059 -0.699440 -0.997066 8 1 0 0.367341 -1.414917 -1.753570 9 6 0 0.628358 0.701438 -0.995537 10 1 0 0.368610 1.418261 -1.751198 11 1 0 -0.933478 2.428741 0.010362 12 1 0 -0.936171 -2.428635 0.006097 13 6 0 -0.702786 0.769127 1.435152 14 1 0 0.288673 1.158318 1.742580 15 1 0 -1.421533 1.140518 2.195317 16 6 0 -0.703393 -0.771836 1.433790 17 1 0 0.287982 -1.162345 1.739856 18 1 0 -1.421893 -1.144023 2.193801 19 8 0 1.696786 -1.165185 -0.199861 20 8 0 1.697715 1.164879 -0.197612 21 6 0 2.361280 -0.000925 0.359076 22 1 0 3.403213 -0.001016 0.012088 23 1 0 2.218386 -0.001945 1.447299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999744 1.0978493 1.0232353 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3665348297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Transition_state\exer2_exo_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002525 -0.000005 -0.000882 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543298289114E-02 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9999 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 -0.000010866 -0.000014272 0.000000813 2 6 0.000005860 0.000003380 -0.000002002 3 6 -0.000017001 0.000002216 -0.000000363 4 6 0.000005077 0.000026758 0.000013319 5 1 0.000000331 -0.000000566 -0.000001402 6 1 -0.000000173 0.000000658 -0.000000040 7 6 0.000015831 0.000008090 0.000012965 8 1 -0.000007807 0.000006519 -0.000001328 9 6 -0.000013919 -0.000028904 -0.000008795 10 1 0.000011452 -0.000001586 0.000008792 11 1 0.000000449 -0.000003488 -0.000000668 12 1 0.000004178 0.000000385 -0.000002044 13 6 0.000001423 0.000002542 -0.000005363 14 1 -0.000000980 0.000000245 0.000000790 15 1 -0.000001043 -0.000000295 -0.000001043 16 6 -0.000000905 0.000002241 -0.000005544 17 1 0.000000070 -0.000001341 0.000001139 18 1 -0.000001416 0.000001315 -0.000001416 19 8 0.000018276 0.000001322 0.000001625 20 8 -0.000009161 -0.000001681 -0.000006993 21 6 0.000000829 -0.000003256 -0.000002725 22 1 0.000000000 0.000000405 0.000000398 23 1 -0.000000505 -0.000000685 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028904 RMS 0.000007718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014833 RMS 0.000003686 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07728 0.00071 0.00293 0.00467 0.00524 Eigenvalues --- 0.00809 0.00841 0.01083 0.01380 0.01416 Eigenvalues --- 0.01698 0.01857 0.01923 0.01964 0.02208 Eigenvalues --- 0.02630 0.02763 0.02873 0.03051 0.03630 Eigenvalues --- 0.04370 0.05184 0.05273 0.05420 0.05688 Eigenvalues --- 0.06228 0.06403 0.06729 0.06975 0.07549 Eigenvalues --- 0.07689 0.08537 0.08934 0.09201 0.10210 Eigenvalues --- 0.10237 0.10508 0.11440 0.13774 0.20148 Eigenvalues --- 0.22208 0.23396 0.23722 0.23958 0.24452 Eigenvalues --- 0.25049 0.25082 0.25140 0.25563 0.26507 Eigenvalues --- 0.26966 0.27625 0.28271 0.30787 0.31915 Eigenvalues --- 0.32856 0.34745 0.36153 0.37340 0.42089 Eigenvalues --- 0.53827 0.55572 0.62334 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D60 D64 1 -0.50462 -0.46424 0.21688 0.20854 -0.19687 D58 D67 D74 A34 D69 1 -0.19083 -0.17549 0.16354 -0.16263 0.14105 RFO step: Lambda0=1.209867519D-09 Lambda=-8.00817999D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045821 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62788 0.00000 0.00000 0.00016 0.00016 2.62803 R2 2.65754 0.00001 0.00000 0.00005 0.00005 2.65759 R3 2.05103 0.00000 0.00000 -0.00003 -0.00003 2.05100 R4 4.05403 0.00000 0.00000 -0.00257 -0.00257 4.05146 R5 4.46313 0.00000 0.00000 -0.00101 -0.00101 4.46213 R6 2.05898 0.00000 0.00000 0.00005 0.00005 2.05902 R7 2.84859 0.00000 0.00000 0.00009 0.00009 2.84868 R8 2.62807 -0.00001 0.00000 -0.00014 -0.00014 2.62793 R9 4.05104 0.00001 0.00000 0.00247 0.00247 4.05350 R10 4.46219 0.00000 0.00000 0.00042 0.00042 4.46260 R11 2.05905 0.00000 0.00000 -0.00005 -0.00005 2.05899 R12 2.84870 -0.00001 0.00000 -0.00011 -0.00011 2.84859 R13 2.05099 0.00000 0.00000 0.00003 0.00003 2.05102 R14 2.02843 0.00000 0.00000 0.00009 0.00009 2.02851 R15 2.64728 -0.00001 0.00000 -0.00003 -0.00003 2.64724 R16 2.66889 0.00001 0.00000 0.00020 0.00020 2.66909 R17 2.02856 0.00000 0.00000 -0.00012 -0.00012 2.02844 R18 2.66912 -0.00001 0.00000 -0.00019 -0.00019 2.66894 R19 4.55875 0.00000 0.00000 0.00095 0.00095 4.55969 R20 2.09493 0.00000 0.00000 0.00002 0.00002 2.09496 R21 2.09783 0.00000 0.00000 0.00000 0.00000 2.09783 R22 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R23 2.09495 0.00000 0.00000 -0.00002 -0.00002 2.09493 R24 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R25 2.74464 -0.00001 0.00000 -0.00009 -0.00009 2.74455 R26 2.74454 0.00000 0.00000 0.00007 0.00007 2.74462 R27 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R28 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 2.05856 0.00000 0.00000 -0.00011 -0.00011 2.05845 A2 2.11452 0.00000 0.00000 0.00003 0.00003 2.11456 A3 2.09695 0.00000 0.00000 0.00005 0.00005 2.09700 A4 1.66859 0.00001 0.00000 0.00075 0.00075 1.66934 A5 1.54300 0.00000 0.00000 0.00060 0.00060 1.54360 A6 2.10639 0.00000 0.00000 -0.00005 -0.00005 2.10634 A7 2.09783 0.00000 0.00000 -0.00030 -0.00030 2.09754 A8 1.71111 0.00000 0.00000 -0.00037 -0.00037 1.71074 A9 1.69675 0.00000 0.00000 0.00058 0.00058 1.69733 A10 1.38673 0.00000 0.00000 -0.00042 -0.00042 1.38631 A11 2.14524 0.00000 0.00000 0.00073 0.00073 2.14597 A12 2.00371 0.00000 0.00000 -0.00005 -0.00005 2.00366 A13 1.66925 0.00000 0.00000 -0.00044 -0.00044 1.66881 A14 1.54344 0.00000 0.00000 -0.00035 -0.00035 1.54308 A15 2.10630 0.00000 0.00000 0.00006 0.00006 2.10637 A16 2.09754 0.00000 0.00000 0.00023 0.00023 2.09777 A17 1.71082 0.00000 0.00000 0.00026 0.00026 1.71108 A18 1.69751 0.00000 0.00000 -0.00074 -0.00074 1.69677 A19 2.14618 -0.00001 0.00000 -0.00083 -0.00083 2.14535 A20 2.00362 0.00000 0.00000 0.00009 0.00009 2.00371 A21 2.05845 0.00000 0.00000 0.00008 0.00008 2.05853 A22 2.09702 0.00000 0.00000 -0.00006 -0.00006 2.09696 A23 2.11454 0.00000 0.00000 -0.00001 -0.00001 2.11453 A24 1.88085 0.00000 0.00000 0.00004 0.00004 1.88088 A25 1.79098 0.00001 0.00000 0.00048 0.00048 1.79146 A26 2.30148 -0.00001 0.00000 -0.00047 -0.00047 2.30101 A27 1.94101 0.00000 0.00000 -0.00008 -0.00008 1.94093 A28 1.90604 0.00000 0.00000 -0.00010 -0.00010 1.90594 A29 1.88092 0.00001 0.00000 -0.00002 -0.00002 1.88090 A30 1.79132 0.00000 0.00000 -0.00014 -0.00014 1.79118 A31 2.30090 0.00001 0.00000 0.00045 0.00045 2.30135 A32 1.90593 0.00000 0.00000 0.00010 0.00010 1.90603 A33 1.94096 -0.00001 0.00000 0.00008 0.00008 1.94104 A34 1.46689 0.00001 0.00000 0.00095 0.00095 1.46784 A35 1.91819 0.00000 0.00000 -0.00003 -0.00003 1.91816 A36 1.88374 0.00000 0.00000 0.00007 0.00007 1.88381 A37 1.96887 0.00000 0.00000 -0.00002 -0.00002 1.96886 A38 1.84595 0.00000 0.00000 -0.00003 -0.00003 1.84592 A39 1.93015 0.00000 0.00000 -0.00001 -0.00001 1.93014 A40 1.91229 0.00000 0.00000 0.00002 0.00002 1.91231 A41 1.96886 0.00000 0.00000 0.00001 0.00001 1.96887 A42 1.91816 0.00000 0.00000 0.00006 0.00006 1.91822 A43 1.88380 0.00000 0.00000 -0.00009 -0.00009 1.88372 A44 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A45 1.91231 0.00000 0.00000 -0.00002 -0.00002 1.91229 A46 1.84593 0.00000 0.00000 0.00003 0.00003 1.84596 A47 1.87453 0.00000 0.00000 -0.00001 -0.00001 1.87452 A48 1.87452 0.00001 0.00000 0.00001 0.00001 1.87452 A49 1.86180 0.00000 0.00000 0.00000 0.00000 1.86180 A50 1.88853 0.00000 0.00000 0.00003 0.00003 1.88856 A51 1.89785 0.00000 0.00000 0.00004 0.00004 1.89789 A52 1.88856 0.00000 0.00000 -0.00003 -0.00003 1.88853 A53 1.89790 0.00000 0.00000 -0.00004 -0.00004 1.89786 A54 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 D1 -1.15973 0.00000 0.00000 -0.00044 -0.00044 -1.16017 D2 -1.61470 0.00000 0.00000 -0.00057 -0.00057 -1.61527 D3 -2.95401 0.00000 0.00000 -0.00046 -0.00046 -2.95447 D4 0.61562 0.00000 0.00000 0.00063 0.00063 0.61626 D5 1.80854 0.00000 0.00000 -0.00063 -0.00063 1.80791 D6 1.35357 0.00000 0.00000 -0.00076 -0.00076 1.35281 D7 0.01426 0.00000 0.00000 -0.00065 -0.00065 0.01361 D8 -2.69930 0.00000 0.00000 0.00045 0.00045 -2.69885 D9 0.00023 0.00000 0.00000 -0.00035 -0.00035 -0.00012 D10 2.97017 0.00000 0.00000 -0.00030 -0.00030 2.96987 D11 -2.96985 0.00000 0.00000 -0.00016 -0.00016 -2.97001 D12 0.00009 0.00000 0.00000 -0.00012 -0.00012 -0.00003 D13 1.01690 0.00000 0.00000 -0.00016 -0.00016 1.01674 D14 3.02746 0.00000 0.00000 -0.00003 -0.00003 3.02743 D15 -3.13482 0.00000 0.00000 -0.00012 -0.00012 -3.13494 D16 -1.12427 0.00000 0.00000 0.00001 0.00001 -1.12426 D17 -1.10291 0.00000 0.00000 -0.00012 -0.00012 -1.10303 D18 0.90765 0.00000 0.00000 0.00000 0.00000 0.90765 D19 -0.58621 0.00000 0.00000 -0.00114 -0.00114 -0.58735 D20 -2.74893 0.00000 0.00000 -0.00119 -0.00119 -2.75013 D21 1.52906 0.00000 0.00000 -0.00122 -0.00122 1.52784 D22 1.17326 0.00000 0.00000 0.00003 0.00003 1.17329 D23 -0.98946 0.00000 0.00000 -0.00003 -0.00003 -0.98949 D24 -2.99465 0.00000 0.00000 -0.00005 -0.00005 -2.99470 D25 1.32975 0.00000 0.00000 0.00010 0.00010 1.32986 D26 -0.83296 0.00000 0.00000 0.00004 0.00004 -0.83292 D27 -2.83816 0.00000 0.00000 0.00002 0.00002 -2.83814 D28 2.95953 0.00000 0.00000 -0.00011 -0.00011 2.95943 D29 0.79681 0.00000 0.00000 -0.00017 -0.00017 0.79665 D30 -1.20838 0.00000 0.00000 -0.00019 -0.00019 -1.20857 D31 1.16035 0.00000 0.00000 -0.00064 -0.00064 1.15971 D32 -1.80778 0.00000 0.00000 -0.00068 -0.00068 -1.80846 D33 1.61543 -0.00001 0.00000 -0.00072 -0.00072 1.61471 D34 -1.35270 0.00000 0.00000 -0.00076 -0.00076 -1.35346 D35 2.95469 0.00000 0.00000 -0.00060 -0.00060 2.95409 D36 -0.01345 0.00000 0.00000 -0.00064 -0.00064 -0.01408 D37 -0.61624 0.00000 0.00000 0.00046 0.00046 -0.61579 D38 2.69881 0.00000 0.00000 0.00042 0.00042 2.69923 D39 -1.01693 0.00000 0.00000 -0.00006 -0.00006 -1.01699 D40 -3.02754 -0.00001 0.00000 -0.00010 -0.00010 -3.02764 D41 3.13480 0.00000 0.00000 -0.00007 -0.00007 3.13472 D42 1.12418 0.00000 0.00000 -0.00011 -0.00011 1.12406 D43 1.10287 0.00000 0.00000 -0.00006 -0.00006 1.10281 D44 -0.90775 0.00000 0.00000 -0.00010 -0.00010 -0.90784 D45 2.75004 0.00000 0.00000 -0.00101 -0.00101 2.74904 D46 -1.52794 0.00000 0.00000 -0.00102 -0.00102 -1.52896 D47 0.58727 0.00000 0.00000 -0.00096 -0.00096 0.58631 D48 0.98939 0.00000 0.00000 -0.00008 -0.00008 0.98931 D49 2.99459 0.00000 0.00000 -0.00010 -0.00010 2.99449 D50 -1.17338 0.00000 0.00000 -0.00004 -0.00004 -1.17342 D51 0.83289 0.00000 0.00000 0.00001 0.00001 0.83290 D52 2.83809 0.00000 0.00000 0.00000 0.00000 2.83809 D53 -1.32988 0.00000 0.00000 0.00005 0.00005 -1.32982 D54 -0.79692 0.00000 0.00000 -0.00002 -0.00002 -0.79694 D55 1.20828 0.00000 0.00000 -0.00003 -0.00003 1.20825 D56 -2.95969 0.00000 0.00000 0.00002 0.00003 -2.95966 D57 -0.00001 0.00000 0.00000 0.00018 0.00018 0.00017 D58 -1.80713 0.00000 0.00000 0.00131 0.00131 -1.80581 D59 1.93353 0.00000 0.00000 0.00005 0.00005 1.93358 D60 1.80604 0.00000 0.00000 0.00094 0.00094 1.80697 D61 -0.00108 -0.00001 0.00000 0.00207 0.00207 0.00099 D62 -2.54361 0.00000 0.00000 0.00081 0.00081 -2.54280 D63 -1.93316 0.00000 0.00000 -0.00036 -0.00036 -1.93352 D64 2.54290 -0.00001 0.00000 0.00078 0.00078 2.54368 D65 0.00037 0.00000 0.00000 -0.00048 -0.00048 -0.00011 D66 -1.95642 0.00000 0.00000 0.00013 0.00013 -1.95628 D67 2.71121 0.00000 0.00000 -0.00078 -0.00078 2.71043 D68 0.03581 0.00000 0.00000 0.00037 0.00037 0.03617 D69 2.29092 0.00000 0.00000 -0.00092 -0.00092 2.29000 D70 -0.33426 0.00000 0.00000 0.00014 0.00014 -0.33412 D71 -1.45863 0.00000 0.00000 0.00038 0.00038 -1.45825 D72 1.95603 0.00001 0.00000 0.00035 0.00035 1.95638 D73 -0.03640 0.00000 0.00000 0.00040 0.00040 -0.03599 D74 -2.71048 0.00000 0.00000 -0.00072 -0.00072 -2.71120 D75 -0.00062 0.00000 0.00000 0.00125 0.00125 0.00062 D76 2.15548 0.00000 0.00000 0.00134 0.00134 2.15681 D77 -2.09962 0.00000 0.00000 0.00137 0.00137 -2.09825 D78 -2.15678 0.00000 0.00000 0.00130 0.00130 -2.15548 D79 -0.00068 0.00000 0.00000 0.00139 0.00139 0.00071 D80 2.02741 0.00000 0.00000 0.00142 0.00142 2.02883 D81 2.09829 0.00000 0.00000 0.00133 0.00133 2.09962 D82 -2.02879 0.00000 0.00000 0.00142 0.00142 -2.02737 D83 -0.00071 0.00000 0.00000 0.00145 0.00145 0.00075 D84 -0.05700 0.00000 0.00000 -0.00012 -0.00012 -0.05712 D85 -2.08545 0.00000 0.00000 -0.00010 -0.00010 -2.08555 D86 1.98704 0.00000 0.00000 -0.00014 -0.00014 1.98690 D87 0.05722 0.00000 0.00000 -0.00017 -0.00017 0.05705 D88 2.08565 0.00000 0.00000 -0.00015 -0.00015 2.08550 D89 -1.98678 0.00000 0.00000 -0.00020 -0.00020 -1.98698 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001684 0.001800 YES RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-3.943887D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4063 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1453 -DE/DX = 0.0 ! ! R5 R(2,8) 2.3618 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5074 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1437 -DE/DX = 0.0 ! ! R10 R(3,10) 2.3613 -DE/DX = 0.0 ! ! R11 R(3,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(3,13) 1.5075 -DE/DX = 0.0 ! ! R13 R(4,6) 1.0853 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0734 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4009 -DE/DX = 0.0 ! ! R16 R(7,19) 1.4123 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0735 -DE/DX = 0.0 ! ! R18 R(9,20) 1.4124 -DE/DX = 0.0 ! ! R19 R(10,11) 2.4124 -DE/DX = 0.0 ! ! R20 R(13,14) 1.1086 -DE/DX = 0.0 ! ! R21 R(13,15) 1.1101 -DE/DX = 0.0 ! ! R22 R(13,16) 1.541 -DE/DX = 0.0 ! ! R23 R(16,17) 1.1086 -DE/DX = 0.0 ! ! R24 R(16,18) 1.1101 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4523 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9467 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1533 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1466 -DE/DX = 0.0 ! ! A4 A(1,2,7) 95.6031 -DE/DX = 0.0 ! ! A5 A(1,2,8) 88.4072 -DE/DX = 0.0 ! ! A6 A(1,2,12) 120.6871 -DE/DX = 0.0 ! ! A7 A(1,2,16) 120.197 -DE/DX = 0.0 ! ! A8 A(7,2,12) 98.0394 -DE/DX = 0.0 ! ! A9 A(7,2,16) 97.2166 -DE/DX = 0.0 ! ! A10 A(8,2,12) 79.4536 -DE/DX = 0.0 ! ! A11 A(8,2,16) 122.9132 -DE/DX = 0.0 ! ! A12 A(12,2,16) 114.8043 -DE/DX = 0.0 ! ! A13 A(4,3,9) 95.641 -DE/DX = 0.0 ! ! A14 A(4,3,10) 88.4323 -DE/DX = 0.0 ! ! A15 A(4,3,11) 120.6824 -DE/DX = 0.0 ! ! A16 A(4,3,13) 120.1802 -DE/DX = 0.0 ! ! A17 A(9,3,11) 98.0228 -DE/DX = 0.0 ! ! A18 A(9,3,13) 97.2603 -DE/DX = 0.0 ! ! A19 A(10,3,13) 122.9673 -DE/DX = 0.0 ! ! A20 A(11,3,13) 114.7989 -DE/DX = 0.0 ! ! A21 A(1,4,3) 117.9405 -DE/DX = 0.0 ! ! A22 A(1,4,6) 120.1506 -DE/DX = 0.0 ! ! A23 A(3,4,6) 121.1543 -DE/DX = 0.0 ! ! A24 A(2,7,9) 107.7647 -DE/DX = 0.0 ! ! A25 A(2,7,19) 102.6155 -DE/DX = 0.0 ! ! A26 A(8,7,9) 131.8648 -DE/DX = 0.0 ! ! A27 A(8,7,19) 111.2115 -DE/DX = 0.0 ! ! A28 A(9,7,19) 109.2079 -DE/DX = 0.0 ! ! A29 A(3,9,7) 107.7689 -DE/DX = 0.0 ! ! A30 A(3,9,20) 102.635 -DE/DX = 0.0 ! ! A31 A(7,9,10) 131.8317 -DE/DX = 0.0 ! ! A32 A(7,9,20) 109.2015 -DE/DX = 0.0 ! ! A33 A(10,9,20) 111.209 -DE/DX = 0.0 ! ! A34 A(9,10,11) 84.0466 -DE/DX = 0.0 ! ! A35 A(3,13,14) 109.9043 -DE/DX = 0.0 ! ! A36 A(3,13,15) 107.9303 -DE/DX = 0.0 ! ! A37 A(3,13,16) 112.8081 -DE/DX = 0.0 ! ! A38 A(14,13,15) 105.7653 -DE/DX = 0.0 ! ! A39 A(14,13,16) 110.5893 -DE/DX = 0.0 ! ! A40 A(15,13,16) 109.5664 -DE/DX = 0.0 ! ! A41 A(2,16,13) 112.8072 -DE/DX = 0.0 ! ! A42 A(2,16,17) 109.9024 -DE/DX = 0.0 ! ! A43 A(2,16,18) 107.934 -DE/DX = 0.0 ! ! A44 A(13,16,17) 110.5887 -DE/DX = 0.0 ! ! A45 A(13,16,18) 109.5673 -DE/DX = 0.0 ! ! A46 A(17,16,18) 105.764 -DE/DX = 0.0 ! ! A47 A(7,19,21) 107.4028 -DE/DX = 0.0 ! ! A48 A(9,20,21) 107.4018 -DE/DX = 0.0 ! ! A49 A(19,21,20) 106.6732 -DE/DX = 0.0 ! ! A50 A(19,21,22) 108.2049 -DE/DX = 0.0 ! ! A51 A(19,21,23) 108.7386 -DE/DX = 0.0 ! ! A52 A(20,21,22) 108.2065 -DE/DX = 0.0 ! ! A53 A(20,21,23) 108.7416 -DE/DX = 0.0 ! ! A54 A(22,21,23) 115.8996 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.4476 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -92.5152 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -169.2523 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 35.2727 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 103.6215 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 77.5539 -DE/DX = 0.0 ! ! D7 D(5,1,2,12) 0.8168 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -154.6582 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0131 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 170.1782 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -170.1599 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) 0.0052 -DE/DX = 0.0 ! ! D13 D(1,2,7,9) 58.2643 -DE/DX = 0.0 ! ! D14 D(1,2,7,19) 173.4606 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.6122 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -64.4158 -DE/DX = 0.0 ! ! D17 D(16,2,7,9) -63.1919 -DE/DX = 0.0 ! ! D18 D(16,2,7,19) 52.0044 -DE/DX = 0.0 ! ! D19 D(1,2,16,13) -33.5876 -DE/DX = 0.0 ! ! D20 D(1,2,16,17) -157.5022 -DE/DX = 0.0 ! ! D21 D(1,2,16,18) 87.6088 -DE/DX = 0.0 ! ! D22 D(7,2,16,13) 67.2226 -DE/DX = 0.0 ! ! D23 D(7,2,16,17) -56.692 -DE/DX = 0.0 ! ! D24 D(7,2,16,18) -171.5811 -DE/DX = 0.0 ! ! D25 D(8,2,16,13) 76.1893 -DE/DX = 0.0 ! ! D26 D(8,2,16,17) -47.7254 -DE/DX = 0.0 ! ! D27 D(8,2,16,18) -162.6144 -DE/DX = 0.0 ! ! D28 D(12,2,16,13) 169.5688 -DE/DX = 0.0 ! ! D29 D(12,2,16,17) 45.6541 -DE/DX = 0.0 ! ! D30 D(12,2,16,18) -69.2349 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 66.4833 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) -103.5781 -DE/DX = 0.0 ! ! D33 D(10,3,4,1) 92.5574 -DE/DX = 0.0 ! ! D34 D(10,3,4,6) -77.504 -DE/DX = 0.0 ! ! D35 D(11,3,4,1) 169.291 -DE/DX = 0.0 ! ! D36 D(11,3,4,6) -0.7704 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -35.308 -DE/DX = 0.0 ! ! D38 D(13,3,4,6) 154.6306 -DE/DX = 0.0 ! ! D39 D(4,3,9,7) -58.2656 -DE/DX = 0.0 ! ! D40 D(4,3,9,20) -173.4655 -DE/DX = 0.0 ! ! D41 D(11,3,9,7) 179.6106 -DE/DX = 0.0 ! ! D42 D(11,3,9,20) 64.4107 -DE/DX = 0.0 ! ! D43 D(13,3,9,7) 63.1898 -DE/DX = 0.0 ! ! D44 D(13,3,9,20) -52.0101 -DE/DX = 0.0 ! ! D45 D(4,3,13,14) 157.5658 -DE/DX = 0.0 ! ! D46 D(4,3,13,15) -87.5448 -DE/DX = 0.0 ! ! D47 D(4,3,13,16) 33.6484 -DE/DX = 0.0 ! ! D48 D(9,3,13,14) 56.6879 -DE/DX = 0.0 ! ! D49 D(9,3,13,15) 171.5774 -DE/DX = 0.0 ! ! D50 D(9,3,13,16) -67.2295 -DE/DX = 0.0 ! ! D51 D(10,3,13,14) 47.7212 -DE/DX = 0.0 ! ! D52 D(10,3,13,15) 162.6106 -DE/DX = 0.0 ! ! D53 D(10,3,13,16) -76.1963 -DE/DX = 0.0 ! ! D54 D(11,3,13,14) -45.6601 -DE/DX = 0.0 ! ! D55 D(11,3,13,15) 69.2293 -DE/DX = 0.0 ! ! D56 D(11,3,13,16) -169.5776 -DE/DX = 0.0 ! ! D57 D(2,7,9,3) -0.0005 -DE/DX = 0.0 ! ! D58 D(2,7,9,10) -103.5408 -DE/DX = 0.0 ! ! D59 D(2,7,9,20) 110.7829 -DE/DX = 0.0 ! ! D60 D(8,7,9,3) 103.4784 -DE/DX = 0.0 ! ! D61 D(8,7,9,10) -0.0618 -DE/DX = 0.0 ! ! D62 D(8,7,9,20) -145.7381 -DE/DX = 0.0 ! ! D63 D(19,7,9,3) -110.7622 -DE/DX = 0.0 ! ! D64 D(19,7,9,10) 145.6975 -DE/DX = 0.0 ! ! D65 D(19,7,9,20) 0.0212 -DE/DX = 0.0 ! ! D66 D(2,7,19,21) -112.0944 -DE/DX = 0.0 ! ! D67 D(8,7,19,21) 155.3409 -DE/DX = 0.0 ! ! D68 D(9,7,19,21) 2.0515 -DE/DX = 0.0 ! ! D69 D(7,9,10,11) 131.2598 -DE/DX = 0.0 ! ! D70 D(11,9,10,3) -19.1516 -DE/DX = 0.0 ! ! D71 D(20,9,10,11) -83.5733 -DE/DX = 0.0 ! ! D72 D(3,9,20,21) 112.0722 -DE/DX = 0.0 ! ! D73 D(7,9,20,21) -2.0853 -DE/DX = 0.0 ! ! D74 D(10,9,20,21) -155.2988 -DE/DX = 0.0 ! ! D75 D(3,13,16,2) -0.0356 -DE/DX = 0.0 ! ! D76 D(3,13,16,17) 123.4998 -DE/DX = 0.0 ! ! D77 D(3,13,16,18) -120.2992 -DE/DX = 0.0 ! ! D78 D(14,13,16,2) -123.5746 -DE/DX = 0.0 ! ! D79 D(14,13,16,17) -0.0391 -DE/DX = 0.0 ! ! D80 D(14,13,16,18) 116.1618 -DE/DX = 0.0 ! ! D81 D(15,13,16,2) 120.2232 -DE/DX = 0.0 ! ! D82 D(15,13,16,17) -116.2414 -DE/DX = 0.0 ! ! D83 D(15,13,16,18) -0.0404 -DE/DX = 0.0 ! ! D84 D(7,19,21,20) -3.2661 -DE/DX = 0.0 ! ! D85 D(7,19,21,22) -119.4875 -DE/DX = 0.0 ! ! D86 D(7,19,21,23) 113.849 -DE/DX = 0.0 ! ! D87 D(9,20,21,19) 3.2786 -DE/DX = 0.0 ! ! D88 D(9,20,21,22) 119.4991 -DE/DX = 0.0 ! ! D89 D(9,20,21,23) -113.8344 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040843 -0.624954 -0.730235 2 6 0 -1.122533 -1.338043 0.032664 3 6 0 -1.065528 1.367096 0.178096 4 6 0 -2.011416 0.779016 -0.654699 5 1 0 -2.649518 -1.117757 -1.481674 6 1 0 -2.597309 1.374614 -1.347485 7 6 0 0.609352 -0.660233 -1.036666 8 1 0 0.331225 -1.329232 -1.828668 9 6 0 0.638151 0.738306 -0.961035 10 1 0 0.390131 1.499241 -1.676432 11 1 0 -0.884347 2.440937 0.142500 12 1 0 -0.985857 -2.408351 -0.118699 13 6 0 -0.681980 0.703855 1.476350 14 1 0 0.318366 1.056195 1.799055 15 1 0 -1.390094 1.048822 2.258623 16 6 0 -0.713936 -0.834547 1.393477 17 1 0 0.270461 -1.260581 1.673576 18 1 0 -1.436928 -1.231959 2.136260 19 8 0 1.671443 -1.188962 -0.270481 20 8 0 1.719775 1.137219 -0.144981 21 6 0 2.361626 -0.069552 0.345986 22 1 0 3.401999 -0.072208 -0.005642 23 1 0 2.222929 -0.125360 1.433321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390612 0.000000 3 C 2.396783 2.709646 0.000000 4 C 1.406308 2.396773 1.390716 0.000000 5 H 1.085358 2.161811 3.382064 2.165366 0.000000 6 H 2.165393 3.382053 2.161899 1.085339 2.496527 7 C 2.668085 2.145302 2.896711 3.014259 3.320782 8 H 2.707263 2.361789 3.639809 3.363165 3.008314 9 C 3.014756 2.898046 2.143716 2.667527 3.811142 10 H 3.364094 3.641338 2.361287 2.707414 4.015729 11 H 3.390994 3.788072 1.089600 2.160508 4.291629 12 H 2.160434 1.089564 3.787933 3.390925 2.508207 13 C 2.912260 2.539226 1.507469 2.512851 3.992416 14 H 3.845703 3.305859 2.153910 3.394940 4.929258 15 H 3.486871 3.274693 2.129609 2.991034 4.502226 16 C 2.512919 1.507406 2.539291 2.912399 3.477525 17 H 3.394769 2.153840 3.305452 3.845489 4.301428 18 H 2.991648 2.129605 3.275276 3.487622 3.817442 19 O 3.782928 2.814325 3.771692 4.193329 4.488069 20 O 4.194046 3.773221 2.813385 3.782844 5.095330 21 C 4.566011 3.721103 3.719883 4.565626 5.436050 22 H 5.518614 4.698426 4.697250 5.518236 6.316067 23 H 4.807319 3.824207 3.823214 4.807016 5.763921 6 7 8 9 10 6 H 0.000000 7 C 3.810496 0.000000 8 H 4.014802 1.073397 0.000000 9 C 3.320004 1.400879 2.263118 0.000000 10 H 3.008078 2.262893 2.833180 1.073466 0.000000 11 H 2.508254 3.638520 4.424624 2.536679 2.412384 12 H 4.291563 2.538360 2.413130 3.639832 4.425963 13 C 3.477420 3.137439 4.010383 2.772143 3.423754 14 H 4.301542 3.327478 4.341750 2.796678 3.504347 15 H 3.816743 4.216348 5.032299 3.817904 4.342434 16 C 3.992538 2.772557 3.423345 3.137791 4.011218 17 H 4.929013 2.796548 3.503444 3.327449 4.342061 18 H 4.503020 3.818585 4.342405 4.216768 5.033311 19 O 5.094517 1.412314 2.060050 2.293233 3.293158 20 O 4.487715 2.293246 3.293365 1.412440 2.060184 21 C 5.435485 2.308917 3.230858 2.308962 3.230802 22 H 6.315500 3.034414 3.785920 3.034562 3.785808 23 H 5.763462 2.998426 3.958336 2.998397 3.958414 11 12 13 14 15 11 H 0.000000 12 H 4.857378 0.000000 13 C 2.199446 3.510320 0.000000 14 H 2.471478 4.169154 1.108590 0.000000 15 H 2.582972 4.215105 1.110126 1.769207 0.000000 16 C 3.510382 2.199426 1.540964 2.192041 2.180080 17 H 4.168814 2.471429 2.192042 2.320665 2.903974 18 H 4.215518 2.583061 2.180093 2.903517 2.284541 19 O 4.458563 2.927659 3.488950 3.339839 4.558186 20 O 2.926394 4.460067 2.930007 2.397871 3.931464 21 C 4.108565 4.109933 3.337577 2.748387 4.357103 22 H 4.970977 4.972286 4.413327 3.746868 5.417358 23 H 4.231698 4.232862 3.021249 2.270946 3.887642 16 17 18 19 20 16 C 0.000000 17 H 1.108602 0.000000 18 H 1.110127 1.769201 0.000000 19 O 2.929914 2.397340 3.931440 0.000000 20 O 3.489650 3.340225 4.558710 2.330065 0.000000 21 C 3.337894 2.748457 4.357211 1.452399 1.452349 22 H 4.413572 3.746803 5.417378 2.076561 2.076537 23 H 3.021540 2.271250 3.887575 2.082865 2.082860 21 22 23 21 C 0.000000 22 H 1.098192 0.000000 23 H 1.097565 1.861087 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023784 -0.701914 -0.703133 2 6 0 -1.095085 -1.354821 0.100006 3 6 0 -1.093202 1.354823 0.102112 4 6 0 -2.022966 0.704394 -0.701985 5 1 0 -2.618723 -1.246056 -1.429740 6 1 0 -2.617302 1.250470 -1.427606 7 6 0 0.628059 -0.699440 -0.997066 8 1 0 0.367341 -1.414917 -1.753570 9 6 0 0.628358 0.701438 -0.995537 10 1 0 0.368610 1.418261 -1.751198 11 1 0 -0.933478 2.428741 0.010362 12 1 0 -0.936171 -2.428635 0.006097 13 6 0 -0.702786 0.769127 1.435152 14 1 0 0.288673 1.158318 1.742580 15 1 0 -1.421533 1.140518 2.195317 16 6 0 -0.703393 -0.771836 1.433790 17 1 0 0.287982 -1.162345 1.739856 18 1 0 -1.421893 -1.144023 2.193801 19 8 0 1.696786 -1.165185 -0.199861 20 8 0 1.697715 1.164879 -0.197612 21 6 0 2.361280 -0.000925 0.359076 22 1 0 3.403213 -0.001016 0.012088 23 1 0 2.218386 -0.001945 1.447299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999744 1.0978493 1.0232353 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50338 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47427 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30189 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20875 0.21393 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201201 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080937 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080615 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201561 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857878 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857853 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993127 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823234 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993075 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.823273 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870187 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870176 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258291 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857458 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862200 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258226 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857444 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862208 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425779 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425900 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791311 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871853 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876214 Mulliken charges: 1 1 C -0.201201 2 C -0.080937 3 C -0.080615 4 C -0.201561 5 H 0.142122 6 H 0.142147 7 C 0.006873 8 H 0.176766 9 C 0.006925 10 H 0.176727 11 H 0.129813 12 H 0.129824 13 C -0.258291 14 H 0.142542 15 H 0.137800 16 C -0.258226 17 H 0.142556 18 H 0.137792 19 O -0.425779 20 O -0.425900 21 C 0.208689 22 H 0.128147 23 H 0.123786 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059079 2 C 0.048887 3 C 0.049198 4 C -0.059415 7 C 0.183639 9 C 0.183653 13 C 0.022051 16 C 0.022123 19 O -0.425779 20 O -0.425900 21 C 0.460622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0680 Y= -0.0010 Z= 0.2347 Tot= 0.2444 N-N= 3.833665348297D+02 E-N=-6.904669832380D+02 KE=-3.754908957579D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RPM6|ZDO|C9H12O2|ZWL115|22-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-2.040843073,-0.624954149,-0.73 02345747|C,-1.1225334042,-1.3380434427,0.0326637405|C,-1.065527946,1.3 670961191,0.1780960114|C,-2.0114159489,0.7790158868,-0.6546992772|H,-2 .64951783,-1.1177573743,-1.4816740756|H,-2.5973086735,1.3746141117,-1. 3474851473|C,0.6093517018,-0.6602330524,-1.0366662982|H,0.3312251905,- 1.3292322528,-1.8286678733|C,0.6381507338,0.7383060809,-0.9610347398|H ,0.3901309146,1.4992412129,-1.676431843|H,-0.884347154,2.4409373406,0. 1424997091|H,-0.985856636,-2.408350729,-0.1186987046|C,-0.6819797339,0 .7038550942,1.4763500181|H,0.3183657329,1.0561946932,1.7990545329|H,-1 .3900941034,1.0488223034,2.2586231662|C,-0.7139356115,-0.8345468022,1. 3934770323|H,0.2704611798,-1.2605807189,1.6735762798|H,-1.436927966,-1 .2319587725,2.1362601152|O,1.6714430813,-1.1889616129,-0.2704811897|O, 1.7197748825,1.1372186523,-0.1449805932|C,2.3616263323,-0.0695524323,0 .3459858768|H,3.4019993621,-0.0722078229,-0.0056415642|H,2.2229289689, -0.1253603332,1.4333213988||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0 05433|RMSD=6.351e-009|RMSF=7.718e-006|Dipole=0.0271129,-0.0058147,0.09 2049|PG=C01 [X(C9H12O2)]||@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 14:29:48 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition_state\exer2_exo_TS_freq_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.040843073,-0.624954149,-0.7302345747 C,0,-1.1225334042,-1.3380434427,0.0326637405 C,0,-1.065527946,1.3670961191,0.1780960114 C,0,-2.0114159489,0.7790158868,-0.6546992772 H,0,-2.64951783,-1.1177573743,-1.4816740756 H,0,-2.5973086735,1.3746141117,-1.3474851473 C,0,0.6093517018,-0.6602330524,-1.0366662982 H,0,0.3312251905,-1.3292322528,-1.8286678733 C,0,0.6381507338,0.7383060809,-0.9610347398 H,0,0.3901309146,1.4992412129,-1.676431843 H,0,-0.884347154,2.4409373406,0.1424997091 H,0,-0.985856636,-2.408350729,-0.1186987046 C,0,-0.6819797339,0.7038550942,1.4763500181 H,0,0.3183657329,1.0561946932,1.7990545329 H,0,-1.3900941034,1.0488223034,2.2586231662 C,0,-0.7139356115,-0.8345468022,1.3934770323 H,0,0.2704611798,-1.2605807189,1.6735762798 H,0,-1.436927966,-1.2319587725,2.1362601152 O,0,1.6714430813,-1.1889616129,-0.2704811897 O,0,1.7197748825,1.1372186523,-0.1449805932 C,0,2.3616263323,-0.0695524323,0.3459858768 H,0,3.4019993621,-0.0722078229,-0.0056415642 H,0,2.2229289689,-0.1253603332,1.4333213988 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1453 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.3618 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.1437 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.3613 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5075 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0853 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0734 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.4009 calculate D2E/DX2 analytically ! ! R16 R(7,19) 1.4123 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0735 calculate D2E/DX2 analytically ! ! R18 R(9,20) 1.4124 calculate D2E/DX2 analytically ! ! R19 R(10,11) 2.4124 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4523 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9467 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1533 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1466 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.6031 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 88.4072 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 120.6871 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 120.197 calculate D2E/DX2 analytically ! ! A8 A(7,2,12) 98.0394 calculate D2E/DX2 analytically ! ! A9 A(7,2,16) 97.2166 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 79.4536 calculate D2E/DX2 analytically ! ! A11 A(8,2,16) 122.9132 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 114.8043 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 95.641 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 88.4323 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 120.6824 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 120.1802 calculate D2E/DX2 analytically ! ! A17 A(9,3,11) 98.0228 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 97.2603 calculate D2E/DX2 analytically ! ! A19 A(10,3,13) 122.9673 calculate D2E/DX2 analytically ! ! A20 A(11,3,13) 114.7989 calculate D2E/DX2 analytically ! ! A21 A(1,4,3) 117.9405 calculate D2E/DX2 analytically ! ! A22 A(1,4,6) 120.1506 calculate D2E/DX2 analytically ! ! A23 A(3,4,6) 121.1543 calculate D2E/DX2 analytically ! ! A24 A(2,7,9) 107.7647 calculate D2E/DX2 analytically ! ! A25 A(2,7,19) 102.6155 calculate D2E/DX2 analytically ! ! A26 A(8,7,9) 131.8648 calculate D2E/DX2 analytically ! ! A27 A(8,7,19) 111.2115 calculate D2E/DX2 analytically ! ! A28 A(9,7,19) 109.2079 calculate D2E/DX2 analytically ! ! A29 A(3,9,7) 107.7689 calculate D2E/DX2 analytically ! ! A30 A(3,9,20) 102.635 calculate D2E/DX2 analytically ! ! A31 A(7,9,10) 131.8317 calculate D2E/DX2 analytically ! ! A32 A(7,9,20) 109.2015 calculate D2E/DX2 analytically ! ! A33 A(10,9,20) 111.209 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 84.0466 calculate D2E/DX2 analytically ! ! A35 A(3,13,14) 109.9043 calculate D2E/DX2 analytically ! ! A36 A(3,13,15) 107.9303 calculate D2E/DX2 analytically ! ! A37 A(3,13,16) 112.8081 calculate D2E/DX2 analytically ! ! A38 A(14,13,15) 105.7653 calculate D2E/DX2 analytically ! ! A39 A(14,13,16) 110.5893 calculate D2E/DX2 analytically ! ! A40 A(15,13,16) 109.5664 calculate D2E/DX2 analytically ! ! A41 A(2,16,13) 112.8072 calculate D2E/DX2 analytically ! ! A42 A(2,16,17) 109.9024 calculate D2E/DX2 analytically ! ! A43 A(2,16,18) 107.934 calculate D2E/DX2 analytically ! ! A44 A(13,16,17) 110.5887 calculate D2E/DX2 analytically ! ! A45 A(13,16,18) 109.5673 calculate D2E/DX2 analytically ! ! A46 A(17,16,18) 105.764 calculate D2E/DX2 analytically ! ! A47 A(7,19,21) 107.4028 calculate D2E/DX2 analytically ! ! A48 A(9,20,21) 107.4018 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 106.6732 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 108.2049 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 108.7386 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 108.2065 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 108.7416 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 115.8996 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4476 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -92.5152 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -169.2523 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 35.2727 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 103.6215 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 77.5539 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) 0.8168 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -154.6582 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0131 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 170.1782 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -170.1599 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.0052 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 58.2643 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,19) 173.4606 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.6122 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -64.4158 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,9) -63.1919 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,19) 52.0044 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,13) -33.5876 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) -157.5022 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,18) 87.6088 calculate D2E/DX2 analytically ! ! D22 D(7,2,16,13) 67.2226 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,17) -56.692 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,18) -171.5811 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,13) 76.1893 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,17) -47.7254 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,18) -162.6144 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,13) 169.5688 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,17) 45.6541 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,18) -69.2349 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 66.4833 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) -103.5781 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,1) 92.5574 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,6) -77.504 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,1) 169.291 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,6) -0.7704 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -35.308 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,6) 154.6306 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,7) -58.2656 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,20) -173.4655 calculate D2E/DX2 analytically ! ! D41 D(11,3,9,7) 179.6106 calculate D2E/DX2 analytically ! ! D42 D(11,3,9,20) 64.4107 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,7) 63.1898 calculate D2E/DX2 analytically ! ! D44 D(13,3,9,20) -52.0101 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,14) 157.5658 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,15) -87.5448 calculate D2E/DX2 analytically ! ! D47 D(4,3,13,16) 33.6484 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,14) 56.6879 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,15) 171.5774 calculate D2E/DX2 analytically ! ! D50 D(9,3,13,16) -67.2295 calculate D2E/DX2 analytically ! ! D51 D(10,3,13,14) 47.7212 calculate D2E/DX2 analytically ! ! D52 D(10,3,13,15) 162.6106 calculate D2E/DX2 analytically ! ! D53 D(10,3,13,16) -76.1963 calculate D2E/DX2 analytically ! ! D54 D(11,3,13,14) -45.6601 calculate D2E/DX2 analytically ! ! D55 D(11,3,13,15) 69.2293 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,16) -169.5776 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,3) -0.0005 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,10) -103.5408 calculate D2E/DX2 analytically ! ! D59 D(2,7,9,20) 110.7829 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,3) 103.4784 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,10) -0.0618 calculate D2E/DX2 analytically ! ! D62 D(8,7,9,20) -145.7381 calculate D2E/DX2 analytically ! ! D63 D(19,7,9,3) -110.7622 calculate D2E/DX2 analytically ! ! D64 D(19,7,9,10) 145.6975 calculate D2E/DX2 analytically ! ! D65 D(19,7,9,20) 0.0212 calculate D2E/DX2 analytically ! ! D66 D(2,7,19,21) -112.0944 calculate D2E/DX2 analytically ! ! D67 D(8,7,19,21) 155.3409 calculate D2E/DX2 analytically ! ! D68 D(9,7,19,21) 2.0515 calculate D2E/DX2 analytically ! ! D69 D(7,9,10,11) 131.2598 calculate D2E/DX2 analytically ! ! D70 D(11,9,10,3) -19.1516 calculate D2E/DX2 analytically ! ! D71 D(20,9,10,11) -83.5733 calculate D2E/DX2 analytically ! ! D72 D(3,9,20,21) 112.0722 calculate D2E/DX2 analytically ! ! D73 D(7,9,20,21) -2.0853 calculate D2E/DX2 analytically ! ! D74 D(10,9,20,21) -155.2988 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,2) -0.0356 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,17) 123.4998 calculate D2E/DX2 analytically ! ! D77 D(3,13,16,18) -120.2992 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,2) -123.5746 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,17) -0.0391 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,18) 116.1618 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,2) 120.2232 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,17) -116.2414 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,18) -0.0404 calculate D2E/DX2 analytically ! ! D84 D(7,19,21,20) -3.2661 calculate D2E/DX2 analytically ! ! D85 D(7,19,21,22) -119.4875 calculate D2E/DX2 analytically ! ! D86 D(7,19,21,23) 113.849 calculate D2E/DX2 analytically ! ! D87 D(9,20,21,19) 3.2786 calculate D2E/DX2 analytically ! ! D88 D(9,20,21,22) 119.4991 calculate D2E/DX2 analytically ! ! D89 D(9,20,21,23) -113.8344 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040843 -0.624954 -0.730235 2 6 0 -1.122533 -1.338043 0.032664 3 6 0 -1.065528 1.367096 0.178096 4 6 0 -2.011416 0.779016 -0.654699 5 1 0 -2.649518 -1.117757 -1.481674 6 1 0 -2.597309 1.374614 -1.347485 7 6 0 0.609352 -0.660233 -1.036666 8 1 0 0.331225 -1.329232 -1.828668 9 6 0 0.638151 0.738306 -0.961035 10 1 0 0.390131 1.499241 -1.676432 11 1 0 -0.884347 2.440937 0.142500 12 1 0 -0.985857 -2.408351 -0.118699 13 6 0 -0.681980 0.703855 1.476350 14 1 0 0.318366 1.056195 1.799055 15 1 0 -1.390094 1.048822 2.258623 16 6 0 -0.713936 -0.834547 1.393477 17 1 0 0.270461 -1.260581 1.673576 18 1 0 -1.436928 -1.231959 2.136260 19 8 0 1.671443 -1.188962 -0.270481 20 8 0 1.719775 1.137219 -0.144981 21 6 0 2.361626 -0.069552 0.345986 22 1 0 3.401999 -0.072208 -0.005642 23 1 0 2.222929 -0.125360 1.433321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390612 0.000000 3 C 2.396783 2.709646 0.000000 4 C 1.406308 2.396773 1.390716 0.000000 5 H 1.085358 2.161811 3.382064 2.165366 0.000000 6 H 2.165393 3.382053 2.161899 1.085339 2.496527 7 C 2.668085 2.145302 2.896711 3.014259 3.320782 8 H 2.707263 2.361789 3.639809 3.363165 3.008314 9 C 3.014756 2.898046 2.143716 2.667527 3.811142 10 H 3.364094 3.641338 2.361287 2.707414 4.015729 11 H 3.390994 3.788072 1.089600 2.160508 4.291629 12 H 2.160434 1.089564 3.787933 3.390925 2.508207 13 C 2.912260 2.539226 1.507469 2.512851 3.992416 14 H 3.845703 3.305859 2.153910 3.394940 4.929258 15 H 3.486871 3.274693 2.129609 2.991034 4.502226 16 C 2.512919 1.507406 2.539291 2.912399 3.477525 17 H 3.394769 2.153840 3.305452 3.845489 4.301428 18 H 2.991648 2.129605 3.275276 3.487622 3.817442 19 O 3.782928 2.814325 3.771692 4.193329 4.488069 20 O 4.194046 3.773221 2.813385 3.782844 5.095330 21 C 4.566011 3.721103 3.719883 4.565626 5.436050 22 H 5.518614 4.698426 4.697250 5.518236 6.316067 23 H 4.807319 3.824207 3.823214 4.807016 5.763921 6 7 8 9 10 6 H 0.000000 7 C 3.810496 0.000000 8 H 4.014802 1.073397 0.000000 9 C 3.320004 1.400879 2.263118 0.000000 10 H 3.008078 2.262893 2.833180 1.073466 0.000000 11 H 2.508254 3.638520 4.424624 2.536679 2.412384 12 H 4.291563 2.538360 2.413130 3.639832 4.425963 13 C 3.477420 3.137439 4.010383 2.772143 3.423754 14 H 4.301542 3.327478 4.341750 2.796678 3.504347 15 H 3.816743 4.216348 5.032299 3.817904 4.342434 16 C 3.992538 2.772557 3.423345 3.137791 4.011218 17 H 4.929013 2.796548 3.503444 3.327449 4.342061 18 H 4.503020 3.818585 4.342405 4.216768 5.033311 19 O 5.094517 1.412314 2.060050 2.293233 3.293158 20 O 4.487715 2.293246 3.293365 1.412440 2.060184 21 C 5.435485 2.308917 3.230858 2.308962 3.230802 22 H 6.315500 3.034414 3.785920 3.034562 3.785808 23 H 5.763462 2.998426 3.958336 2.998397 3.958414 11 12 13 14 15 11 H 0.000000 12 H 4.857378 0.000000 13 C 2.199446 3.510320 0.000000 14 H 2.471478 4.169154 1.108590 0.000000 15 H 2.582972 4.215105 1.110126 1.769207 0.000000 16 C 3.510382 2.199426 1.540964 2.192041 2.180080 17 H 4.168814 2.471429 2.192042 2.320665 2.903974 18 H 4.215518 2.583061 2.180093 2.903517 2.284541 19 O 4.458563 2.927659 3.488950 3.339839 4.558186 20 O 2.926394 4.460067 2.930007 2.397871 3.931464 21 C 4.108565 4.109933 3.337577 2.748387 4.357103 22 H 4.970977 4.972286 4.413327 3.746868 5.417358 23 H 4.231698 4.232862 3.021249 2.270946 3.887642 16 17 18 19 20 16 C 0.000000 17 H 1.108602 0.000000 18 H 1.110127 1.769201 0.000000 19 O 2.929914 2.397340 3.931440 0.000000 20 O 3.489650 3.340225 4.558710 2.330065 0.000000 21 C 3.337894 2.748457 4.357211 1.452399 1.452349 22 H 4.413572 3.746803 5.417378 2.076561 2.076537 23 H 3.021540 2.271250 3.887575 2.082865 2.082860 21 22 23 21 C 0.000000 22 H 1.098192 0.000000 23 H 1.097565 1.861087 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023784 -0.701914 -0.703133 2 6 0 -1.095085 -1.354821 0.100006 3 6 0 -1.093202 1.354823 0.102112 4 6 0 -2.022966 0.704394 -0.701985 5 1 0 -2.618723 -1.246056 -1.429740 6 1 0 -2.617302 1.250470 -1.427606 7 6 0 0.628059 -0.699440 -0.997066 8 1 0 0.367341 -1.414917 -1.753570 9 6 0 0.628358 0.701438 -0.995537 10 1 0 0.368610 1.418261 -1.751198 11 1 0 -0.933478 2.428741 0.010362 12 1 0 -0.936171 -2.428635 0.006097 13 6 0 -0.702786 0.769127 1.435152 14 1 0 0.288673 1.158318 1.742580 15 1 0 -1.421533 1.140518 2.195317 16 6 0 -0.703393 -0.771836 1.433790 17 1 0 0.287982 -1.162345 1.739856 18 1 0 -1.421893 -1.144023 2.193801 19 8 0 1.696786 -1.165185 -0.199861 20 8 0 1.697715 1.164879 -0.197612 21 6 0 2.361280 -0.000925 0.359076 22 1 0 3.403213 -0.001016 0.012088 23 1 0 2.218386 -0.001945 1.447299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999744 1.0978493 1.0232353 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3665348297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Transition_state\exer2_exo_TS_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543298289489E-02 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.36D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.13D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.20D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.08D-06 Max=8.51D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.65D-07 Max=1.98D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=4.18D-08 Max=6.40D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=2.09D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.32 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50338 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47427 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30189 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20875 0.21393 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201201 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080937 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080615 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201561 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857878 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857853 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993127 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823234 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993075 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.823273 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870187 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870176 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258291 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857458 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862200 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258226 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857444 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862208 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425779 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425900 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791311 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871853 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876214 Mulliken charges: 1 1 C -0.201201 2 C -0.080937 3 C -0.080615 4 C -0.201561 5 H 0.142122 6 H 0.142147 7 C 0.006873 8 H 0.176766 9 C 0.006925 10 H 0.176727 11 H 0.129813 12 H 0.129824 13 C -0.258291 14 H 0.142542 15 H 0.137800 16 C -0.258226 17 H 0.142556 18 H 0.137792 19 O -0.425779 20 O -0.425900 21 C 0.208689 22 H 0.128147 23 H 0.123786 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059079 2 C 0.048887 3 C 0.049198 4 C -0.059415 7 C 0.183639 9 C 0.183653 13 C 0.022051 16 C 0.022123 19 O -0.425779 20 O -0.425900 21 C 0.460622 APT charges: 1 1 C -0.239348 2 C -0.040741 3 C -0.040219 4 C -0.240263 5 H 0.168923 6 H 0.169001 7 C 0.174269 8 H 0.142879 9 C 0.173322 10 H 0.143039 11 H 0.120408 12 H 0.120304 13 C -0.258934 14 H 0.127620 15 H 0.131497 16 C -0.258936 17 H 0.127616 18 H 0.131517 19 O -0.612205 20 O -0.611588 21 C 0.403174 22 H 0.102904 23 H 0.065662 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070425 2 C 0.079563 3 C 0.080190 4 C -0.071262 7 C 0.317148 9 C 0.316361 13 C 0.000183 16 C 0.000197 19 O -0.612205 20 O -0.611588 21 C 0.571740 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0680 Y= -0.0010 Z= 0.2347 Tot= 0.2444 N-N= 3.833665348297D+02 E-N=-6.904669832419D+02 KE=-3.754908957309D+01 Exact polarizability: 100.998 -0.018 86.916 7.302 0.009 62.033 Approx polarizability: 81.509 -0.021 83.842 10.166 0.020 46.271 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 --- -959.3552 -2.7571 -2.0275 -0.5330 -0.0029 1.0472 Low frequencies --- 3.7009 90.7705 111.7973 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9807195 7.8728813 13.0159377 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 -- -959.3552 90.7705 111.7973 Red. masses -- 6.6459 4.4320 5.2239 Frc consts -- 3.6038 0.0215 0.0385 IR Inten -- 15.7934 0.2241 0.7020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 -0.05 0.08 -0.07 0.02 0.09 0.06 -0.09 2 6 0.31 0.07 -0.12 0.20 0.07 0.01 0.23 0.09 -0.19 3 6 0.31 -0.07 -0.12 -0.20 0.07 -0.01 -0.23 0.09 0.19 4 6 -0.04 -0.11 -0.05 -0.08 -0.07 -0.02 -0.09 0.06 0.09 5 1 -0.15 -0.05 0.16 0.13 -0.17 0.05 0.15 0.07 -0.14 6 1 -0.15 0.05 0.16 -0.13 -0.17 -0.05 -0.15 0.07 0.14 7 6 -0.26 -0.14 0.19 -0.05 0.04 -0.06 -0.05 -0.11 0.10 8 1 0.30 0.13 -0.28 -0.03 0.16 -0.18 0.21 -0.12 -0.01 9 6 -0.26 0.14 0.19 0.05 0.04 0.06 0.05 -0.11 -0.10 10 1 0.30 -0.13 -0.28 0.03 0.16 0.18 -0.21 -0.12 0.01 11 1 0.01 -0.02 -0.02 -0.29 0.07 -0.07 -0.23 0.09 0.21 12 1 0.01 0.02 -0.02 0.29 0.07 0.07 0.23 0.09 -0.21 13 6 -0.01 0.00 0.02 -0.08 0.15 -0.02 0.00 -0.01 0.06 14 1 -0.01 -0.01 0.07 -0.10 0.26 -0.08 0.06 -0.03 -0.09 15 1 -0.04 0.02 -0.04 -0.07 0.10 0.02 0.15 -0.07 0.23 16 6 -0.01 0.00 0.02 0.08 0.15 0.02 0.00 -0.01 -0.06 17 1 -0.01 0.01 0.07 0.10 0.26 0.08 -0.06 -0.03 0.09 18 1 -0.04 -0.02 -0.04 0.07 0.10 -0.01 -0.15 -0.07 -0.23 19 8 0.00 0.01 -0.01 -0.01 -0.09 -0.17 -0.03 -0.03 0.18 20 8 0.00 -0.01 -0.01 0.01 -0.09 0.17 0.03 -0.03 -0.18 21 6 -0.02 0.00 -0.01 0.00 -0.18 0.00 0.00 0.02 0.00 22 1 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.00 -0.05 0.00 23 1 -0.01 0.00 -0.01 0.00 -0.32 0.00 0.00 0.21 0.00 4 5 6 A A A Frequencies -- 166.4982 207.8726 214.5220 Red. masses -- 2.4613 4.3852 1.9836 Frc consts -- 0.0402 0.1116 0.0538 IR Inten -- 8.9453 9.8776 0.0538 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 -0.07 0.00 0.03 0.03 -0.06 -0.02 2 6 0.04 0.00 0.00 0.01 0.00 -0.08 0.01 -0.03 0.01 3 6 0.04 0.00 0.00 0.01 0.00 -0.08 -0.01 -0.03 -0.01 4 6 0.01 0.00 0.04 -0.07 0.00 0.03 -0.03 -0.06 0.02 5 1 -0.02 0.00 0.06 -0.17 0.00 0.11 0.08 -0.07 -0.06 6 1 -0.02 0.00 0.06 -0.17 0.00 0.11 -0.08 -0.07 0.06 7 6 0.00 0.00 -0.07 0.02 0.00 -0.04 -0.02 0.08 -0.01 8 1 0.00 0.00 -0.07 0.09 -0.01 -0.05 -0.04 0.11 -0.03 9 6 0.00 0.00 -0.07 0.02 0.00 -0.04 0.02 0.08 0.01 10 1 0.01 0.00 -0.07 0.09 0.01 -0.05 0.04 0.11 0.03 11 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 -0.10 -0.02 -0.01 12 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 0.10 -0.02 0.01 13 6 0.08 0.00 -0.01 0.20 0.00 -0.13 0.15 -0.01 -0.05 14 1 0.07 0.02 -0.01 0.24 0.01 -0.27 0.30 -0.17 -0.29 15 1 0.08 -0.01 0.00 0.32 0.00 -0.03 0.41 0.19 0.09 16 6 0.08 0.00 -0.01 0.20 0.00 -0.13 -0.15 -0.01 0.05 17 1 0.07 -0.02 -0.02 0.24 -0.01 -0.27 -0.30 -0.17 0.29 18 1 0.08 0.01 0.00 0.32 0.00 -0.03 -0.41 0.19 -0.09 19 8 -0.01 0.00 -0.07 -0.15 -0.01 0.19 -0.06 0.02 0.00 20 8 -0.01 0.00 -0.07 -0.15 0.01 0.19 0.06 0.02 0.00 21 6 -0.22 0.00 0.20 -0.01 0.00 0.01 0.00 -0.01 0.00 22 1 -0.09 0.00 0.61 -0.09 0.00 -0.25 0.00 -0.06 0.00 23 1 -0.65 0.00 0.15 0.27 0.00 0.05 0.00 -0.01 0.00 7 8 9 A A A Frequencies -- 226.8264 258.4443 357.8200 Red. masses -- 4.7465 4.7861 2.7921 Frc consts -- 0.1439 0.1884 0.2106 IR Inten -- 0.4109 0.8401 1.8022 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 2 6 -0.01 0.04 -0.02 0.09 -0.01 0.09 0.11 0.02 -0.05 3 6 0.01 0.04 0.02 0.09 0.01 0.09 0.11 -0.02 -0.05 4 6 -0.01 0.07 0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 5 1 0.04 0.09 -0.07 0.40 0.01 -0.21 -0.18 0.00 0.23 6 1 -0.04 0.09 0.07 0.40 -0.01 -0.21 -0.18 0.00 0.23 7 6 0.07 -0.16 0.01 -0.05 0.00 -0.12 0.11 0.01 -0.13 8 1 0.11 -0.22 0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 9 6 -0.07 -0.16 -0.01 -0.05 0.00 -0.12 0.11 -0.01 -0.13 10 1 -0.11 -0.22 -0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 11 1 0.04 0.04 0.00 0.11 0.01 0.12 0.26 -0.05 -0.14 12 1 -0.04 0.04 0.00 0.11 -0.01 0.12 0.26 0.05 -0.14 13 6 0.12 0.04 -0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 14 1 0.22 -0.09 -0.19 -0.02 -0.01 0.17 -0.19 0.00 0.24 15 1 0.31 0.18 0.09 -0.06 0.00 0.06 -0.30 -0.01 -0.15 16 6 -0.12 0.04 0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 17 1 -0.22 -0.09 0.18 -0.02 0.01 0.17 -0.19 0.00 0.24 18 1 -0.30 0.18 -0.09 -0.06 0.00 0.06 -0.30 0.01 -0.15 19 8 0.25 -0.02 -0.13 -0.19 -0.01 0.04 -0.02 -0.01 0.03 20 8 -0.25 -0.02 0.13 -0.19 0.01 0.04 -0.02 0.01 0.03 21 6 0.00 0.06 0.00 -0.10 0.00 -0.09 0.01 0.00 -0.02 22 1 0.00 0.31 0.00 -0.16 0.00 -0.28 -0.01 0.00 -0.09 23 1 0.00 -0.08 0.00 0.09 0.00 -0.07 0.08 0.00 -0.01 10 11 12 A A A Frequencies -- 452.5143 517.8642 558.1872 Red. masses -- 2.6285 4.4177 4.9165 Frc consts -- 0.3171 0.6980 0.9025 IR Inten -- 1.7759 0.6702 0.0530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.15 -0.16 -0.13 -0.04 0.03 0.11 0.15 2 6 0.08 0.02 -0.04 -0.04 -0.03 -0.13 0.08 0.05 0.05 3 6 -0.08 0.02 0.04 0.04 -0.03 0.13 -0.08 0.04 -0.05 4 6 0.14 0.00 -0.15 0.16 -0.13 0.04 -0.03 0.11 -0.16 5 1 -0.42 -0.06 0.43 -0.37 -0.06 0.10 -0.07 0.00 0.30 6 1 0.42 -0.06 -0.43 0.37 -0.06 -0.10 0.07 0.00 -0.30 7 6 -0.10 0.01 0.08 0.12 -0.01 -0.13 0.23 0.00 -0.22 8 1 -0.04 0.03 0.03 0.16 0.03 -0.16 0.25 0.05 -0.24 9 6 0.10 0.01 -0.08 -0.12 -0.01 0.13 -0.23 0.00 0.22 10 1 0.04 0.03 -0.03 -0.16 0.03 0.16 -0.25 0.05 0.24 11 1 -0.03 0.01 0.07 -0.09 -0.01 0.01 -0.11 0.07 0.11 12 1 0.03 0.01 -0.07 0.09 -0.01 -0.01 0.11 0.07 -0.11 13 6 0.00 -0.05 -0.01 0.05 0.17 0.17 -0.02 -0.09 -0.09 14 1 0.06 -0.08 -0.13 0.06 0.12 0.17 0.04 -0.10 -0.24 15 1 0.12 -0.05 0.10 0.11 0.14 0.23 0.10 -0.05 -0.01 16 6 0.00 -0.05 0.01 -0.04 0.17 -0.17 0.02 -0.09 0.09 17 1 -0.06 -0.08 0.13 -0.06 0.13 -0.17 -0.04 -0.10 0.24 18 1 -0.12 -0.05 -0.10 -0.10 0.14 -0.23 -0.10 -0.05 0.01 19 8 0.02 0.02 -0.03 -0.01 -0.01 0.04 -0.02 -0.04 0.08 20 8 -0.02 0.02 0.03 0.01 -0.01 -0.04 0.02 -0.04 -0.08 21 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 23 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 571.8385 696.3217 770.5290 Red. masses -- 5.9363 6.8912 5.6681 Frc consts -- 1.1437 1.9686 1.9827 IR Inten -- 1.9420 0.6817 4.7912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.02 -0.16 0.01 0.00 0.01 -0.06 -0.04 -0.03 2 6 -0.03 0.35 0.03 0.00 -0.02 0.01 -0.04 0.07 0.02 3 6 -0.03 -0.35 0.03 0.00 0.02 0.01 0.04 0.07 -0.02 4 6 -0.15 -0.03 -0.16 0.01 0.00 0.01 0.06 -0.04 0.03 5 1 0.00 -0.19 -0.11 0.01 0.01 0.00 0.00 -0.03 -0.08 6 1 0.00 0.19 -0.10 0.01 -0.01 0.00 0.00 -0.03 0.08 7 6 0.07 0.00 -0.09 -0.14 0.02 -0.14 0.12 0.25 0.17 8 1 0.11 -0.03 -0.08 0.17 -0.31 0.08 0.15 0.27 0.15 9 6 0.07 0.00 -0.09 -0.14 -0.02 -0.14 -0.12 0.25 -0.17 10 1 0.11 0.03 -0.08 0.17 0.31 0.08 -0.14 0.27 -0.15 11 1 0.02 -0.33 0.04 -0.05 0.03 0.04 -0.31 0.13 0.18 12 1 0.02 0.33 0.04 -0.05 -0.03 0.04 0.31 0.13 -0.18 13 6 0.05 -0.04 0.19 -0.02 0.00 0.01 0.01 -0.02 -0.03 14 1 0.09 0.05 -0.02 0.02 -0.05 -0.04 -0.02 -0.04 0.07 15 1 0.16 0.12 0.20 0.03 0.03 0.03 -0.09 -0.04 -0.11 16 6 0.05 0.04 0.19 -0.02 0.00 0.01 -0.02 -0.02 0.03 17 1 0.09 -0.05 -0.02 0.02 0.05 -0.04 0.02 -0.03 -0.08 18 1 0.17 -0.12 0.20 0.03 -0.03 0.03 0.10 -0.05 0.11 19 8 0.01 0.01 0.01 -0.01 0.37 0.00 0.16 -0.15 0.10 20 8 0.01 0.00 0.01 -0.01 -0.37 0.00 -0.16 -0.15 -0.10 21 6 0.01 0.00 0.01 0.22 0.00 0.18 0.00 -0.17 0.00 22 1 0.02 0.00 0.01 0.24 0.00 0.19 0.00 0.13 0.00 23 1 0.02 0.00 0.01 0.36 0.00 0.21 0.00 0.09 0.00 16 17 18 A A A Frequencies -- 772.0548 792.4399 829.4596 Red. masses -- 1.2638 1.1543 2.3447 Frc consts -- 0.4438 0.4271 0.9504 IR Inten -- 8.7631 63.8705 11.0499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.03 -0.01 0.05 -0.10 -0.07 -0.06 2 6 0.00 0.04 -0.01 0.02 0.02 -0.02 -0.03 0.12 0.02 3 6 0.00 -0.04 -0.01 0.02 -0.02 -0.02 0.03 0.12 -0.02 4 6 -0.01 0.01 -0.01 -0.03 0.01 0.05 0.10 -0.07 0.06 5 1 0.07 -0.01 -0.07 0.33 0.05 -0.30 0.02 -0.03 -0.16 6 1 0.07 0.01 -0.07 0.33 -0.05 -0.30 -0.02 -0.03 0.16 7 6 -0.02 0.02 0.03 -0.02 0.02 0.03 -0.07 -0.07 -0.05 8 1 -0.22 -0.08 0.20 -0.11 -0.01 0.08 0.25 0.10 -0.32 9 6 -0.02 -0.02 0.03 -0.02 -0.02 0.03 0.07 -0.07 0.05 10 1 -0.22 0.08 0.20 -0.11 0.01 0.08 -0.25 0.10 0.32 11 1 0.06 -0.05 -0.04 0.39 -0.09 -0.24 -0.30 0.17 0.13 12 1 0.06 0.05 -0.04 0.39 0.09 -0.24 0.30 0.17 -0.13 13 6 0.09 0.00 -0.02 -0.02 0.01 -0.01 0.03 -0.04 -0.10 14 1 -0.15 0.24 0.31 0.06 -0.09 -0.12 -0.04 -0.05 0.09 15 1 -0.30 -0.25 -0.23 0.11 0.09 0.06 -0.16 -0.05 -0.24 16 6 0.09 0.00 -0.02 -0.02 -0.01 -0.01 -0.03 -0.04 0.10 17 1 -0.15 -0.24 0.31 0.06 0.09 -0.12 0.04 -0.05 -0.09 18 1 -0.30 0.25 -0.22 0.11 -0.09 0.06 0.16 -0.05 0.24 19 8 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 20 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.05 0.00 23 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 858.9084 860.6649 933.2910 Red. masses -- 1.3209 1.1755 1.7243 Frc consts -- 0.5741 0.5130 0.8849 IR Inten -- 20.4556 19.5092 3.0746 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.02 -0.05 0.01 0.03 -0.01 0.04 0.12 2 6 -0.01 -0.07 0.01 -0.03 -0.02 0.01 -0.01 -0.08 0.01 3 6 0.01 -0.07 0.00 -0.03 0.03 0.02 0.01 -0.08 0.00 4 6 -0.04 0.03 -0.01 -0.05 -0.01 0.04 0.01 0.04 -0.12 5 1 0.01 0.05 0.02 0.28 0.05 -0.28 0.30 0.08 -0.18 6 1 0.04 0.03 -0.07 0.27 -0.06 -0.27 -0.31 0.08 0.19 7 6 -0.06 0.00 0.02 0.00 -0.02 -0.02 -0.02 -0.02 0.01 8 1 0.45 0.29 -0.44 0.32 0.14 -0.28 -0.05 0.02 -0.01 9 6 0.06 0.01 -0.02 -0.01 0.02 -0.01 0.02 -0.02 -0.01 10 1 -0.38 0.26 0.37 0.40 -0.19 -0.36 0.06 0.01 0.01 11 1 0.18 -0.09 -0.08 -0.18 0.05 0.03 -0.43 0.02 0.30 12 1 -0.21 -0.10 0.09 -0.14 -0.04 0.02 0.44 0.02 -0.30 13 6 0.01 0.02 0.01 0.03 0.01 0.00 0.06 0.03 0.05 14 1 -0.01 0.05 0.01 -0.05 0.11 0.08 -0.01 0.06 0.20 15 1 0.00 0.05 -0.01 -0.08 -0.14 -0.02 -0.07 0.04 -0.07 16 6 0.00 0.02 -0.01 0.03 -0.02 0.00 -0.06 0.03 -0.04 17 1 0.00 0.02 0.00 -0.05 -0.12 0.09 0.01 0.06 -0.20 18 1 -0.01 0.07 0.01 -0.08 0.13 -0.02 0.07 0.04 0.07 19 8 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 20 8 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.08 0.00 0.01 -0.01 0.00 0.00 0.03 0.00 23 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 945.8644 957.8776 978.2340 Red. masses -- 1.4046 1.4637 2.1229 Frc consts -- 0.7404 0.7912 1.1969 IR Inten -- 0.1634 1.4330 45.9799 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 -0.10 -0.03 0.07 0.01 0.00 -0.01 2 6 -0.06 -0.05 0.01 0.01 0.04 0.00 0.00 0.01 0.00 3 6 -0.06 0.05 0.01 -0.01 0.04 0.00 0.00 0.01 0.00 4 6 0.02 0.01 -0.06 0.10 -0.03 -0.07 -0.01 0.00 0.01 5 1 -0.25 -0.01 0.16 0.40 0.01 -0.38 -0.03 -0.02 0.04 6 1 -0.24 0.01 0.15 -0.40 0.01 0.38 0.03 -0.02 -0.04 7 6 -0.01 0.01 0.02 0.00 0.01 -0.01 -0.03 0.01 -0.03 8 1 0.13 0.18 -0.19 0.02 0.03 -0.03 -0.43 0.29 -0.14 9 6 -0.01 -0.01 0.02 0.00 0.01 0.01 0.03 0.01 0.03 10 1 0.13 -0.18 -0.19 -0.02 0.03 0.03 0.43 0.29 0.14 11 1 0.41 -0.05 -0.32 0.26 -0.02 -0.14 0.05 0.00 -0.05 12 1 0.41 0.05 -0.32 -0.26 -0.02 0.14 -0.05 0.00 0.05 13 6 0.03 0.05 0.05 -0.06 -0.01 0.02 0.00 0.00 0.01 14 1 -0.02 0.15 0.05 0.03 -0.04 -0.18 0.00 -0.02 0.00 15 1 -0.01 -0.08 0.08 0.13 -0.03 0.18 0.03 -0.02 0.03 16 6 0.03 -0.05 0.05 0.06 -0.01 -0.02 0.00 -0.01 -0.01 17 1 -0.02 -0.15 0.05 -0.03 -0.04 0.18 0.00 -0.02 0.00 18 1 -0.01 0.08 0.07 -0.13 -0.03 -0.18 -0.03 -0.02 -0.03 19 8 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.13 0.01 20 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.13 -0.01 21 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.23 0.00 22 1 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.56 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 25 26 27 A A A Frequencies -- 986.9174 1001.0006 1008.2480 Red. masses -- 1.4889 2.3661 1.6368 Frc consts -- 0.8545 1.3968 0.9803 IR Inten -- 1.2120 10.6405 2.0322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 -0.01 0.02 -0.02 0.05 2 6 0.00 0.00 0.00 0.02 -0.07 -0.09 0.06 0.07 -0.01 3 6 0.00 0.00 0.00 0.02 0.07 -0.09 -0.06 0.07 0.01 4 6 0.00 0.00 0.00 -0.04 -0.02 -0.01 -0.02 -0.02 -0.05 5 1 0.00 0.00 0.00 0.01 0.13 -0.14 0.15 -0.20 0.07 6 1 0.00 0.00 0.00 0.01 -0.13 -0.15 -0.15 -0.20 -0.07 7 6 -0.01 0.00 0.00 0.01 -0.01 -0.03 0.01 0.01 0.00 8 1 0.01 -0.01 0.00 -0.09 -0.26 0.24 0.01 -0.01 0.02 9 6 -0.01 0.00 0.00 0.01 0.01 -0.03 -0.01 0.01 0.00 10 1 0.01 0.01 0.00 -0.09 0.26 0.24 -0.01 -0.02 -0.02 11 1 0.00 0.00 0.01 -0.33 0.11 -0.25 0.28 -0.02 -0.25 12 1 0.00 0.00 0.01 -0.33 -0.11 -0.25 -0.28 -0.02 0.25 13 6 0.00 0.00 0.00 0.03 0.16 0.13 0.13 -0.01 0.04 14 1 0.00 -0.01 0.00 0.03 0.13 0.09 0.00 -0.13 0.43 15 1 -0.01 -0.01 -0.01 0.04 0.24 0.05 -0.15 -0.12 -0.14 16 6 0.00 0.00 0.00 0.03 -0.16 0.13 -0.13 -0.01 -0.04 17 1 0.00 0.01 0.00 0.03 -0.13 0.08 -0.01 -0.13 -0.43 18 1 -0.01 0.01 -0.01 0.04 -0.24 0.05 0.15 -0.12 0.14 19 8 -0.03 0.00 0.04 0.01 -0.01 0.02 0.00 0.00 0.00 20 8 -0.03 0.00 0.04 0.01 0.01 0.02 0.00 0.00 0.00 21 6 0.13 0.00 -0.14 -0.03 0.00 -0.03 0.00 -0.01 0.00 22 1 0.32 0.00 0.62 -0.02 0.00 0.00 0.00 -0.01 0.00 23 1 -0.66 0.00 -0.18 -0.06 0.00 -0.03 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1029.7519 1045.1199 1052.9613 Red. masses -- 1.0700 1.8262 2.1230 Frc consts -- 0.6685 1.1752 1.3869 IR Inten -- 0.3703 41.2034 14.0663 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 0.06 0.00 0.00 2 6 0.00 -0.01 -0.01 -0.02 0.00 0.03 -0.08 0.08 0.11 3 6 0.00 -0.01 0.01 -0.02 0.00 0.03 0.08 0.08 -0.11 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 5 1 0.00 0.02 -0.01 -0.02 -0.02 0.03 0.08 -0.30 0.21 6 1 0.00 0.02 0.01 -0.02 0.02 0.03 -0.08 -0.30 -0.21 7 6 0.01 0.00 0.02 0.00 -0.03 0.01 -0.05 -0.01 -0.01 8 1 0.07 -0.06 0.05 0.41 -0.40 0.21 0.05 0.01 -0.06 9 6 -0.01 0.00 -0.02 0.00 0.03 0.01 0.05 -0.02 0.01 10 1 -0.07 -0.06 -0.05 0.41 0.40 0.22 -0.06 0.01 0.06 11 1 0.01 -0.01 0.01 0.16 -0.03 -0.01 -0.23 0.12 0.05 12 1 -0.01 -0.01 -0.01 0.16 0.03 -0.01 0.23 0.12 -0.05 13 6 0.00 0.00 -0.01 0.00 -0.02 -0.02 -0.04 -0.01 0.13 14 1 -0.01 0.02 0.00 -0.02 0.03 -0.03 0.08 -0.26 0.04 15 1 -0.01 0.00 -0.02 0.01 -0.14 0.06 0.18 -0.13 0.32 16 6 0.00 0.00 0.01 0.00 0.02 -0.02 0.04 -0.01 -0.13 17 1 0.01 0.02 0.00 -0.02 -0.03 -0.03 -0.08 -0.25 -0.04 18 1 0.01 0.00 0.02 0.01 0.14 0.06 -0.18 -0.13 -0.33 19 8 -0.02 0.02 0.02 0.06 0.05 0.04 0.02 0.02 0.02 20 8 0.02 0.02 -0.02 0.06 -0.05 0.04 -0.02 0.02 -0.02 21 6 0.00 -0.03 0.00 -0.17 0.00 -0.14 0.00 -0.04 0.00 22 1 0.00 0.62 0.00 -0.14 0.00 -0.13 0.00 0.09 0.00 23 1 0.00 -0.77 0.00 -0.16 0.00 -0.11 0.00 -0.05 0.00 31 32 33 A A A Frequencies -- 1068.6831 1086.3536 1108.8449 Red. masses -- 4.2528 3.3620 1.4942 Frc consts -- 2.8617 2.3377 1.0824 IR Inten -- 1.8283 30.9532 2.3810 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.01 0.01 0.06 0.06 0.04 2 6 -0.02 0.03 0.02 0.00 0.03 -0.03 0.01 0.07 0.02 3 6 0.02 0.03 -0.02 0.00 -0.03 -0.03 0.01 -0.07 0.02 4 6 0.00 -0.01 0.00 0.01 0.01 0.01 0.06 -0.06 0.04 5 1 0.03 -0.07 0.03 0.01 0.01 0.00 0.04 0.01 0.09 6 1 -0.03 -0.07 -0.03 0.01 -0.01 0.00 0.04 -0.01 0.09 7 6 0.16 -0.03 0.21 0.15 0.04 0.15 0.03 0.00 0.01 8 1 0.48 0.09 -0.10 -0.02 0.38 -0.12 -0.06 0.04 0.01 9 6 -0.16 -0.03 -0.21 0.15 -0.04 0.14 0.03 0.00 0.01 10 1 -0.48 0.09 0.10 -0.02 -0.38 -0.12 -0.06 -0.04 0.01 11 1 -0.03 0.04 0.04 -0.17 0.00 -0.02 -0.22 -0.05 -0.27 12 1 0.04 0.04 -0.04 -0.16 0.00 -0.02 -0.22 0.05 -0.27 13 6 -0.02 0.00 0.03 0.01 0.01 0.01 -0.05 0.05 -0.04 14 1 0.02 -0.06 -0.01 0.04 -0.16 0.11 -0.07 0.35 -0.31 15 1 0.04 -0.03 0.08 -0.02 0.31 -0.18 0.03 -0.28 0.19 16 6 0.02 0.00 -0.03 0.01 -0.01 0.01 -0.05 -0.05 -0.04 17 1 -0.02 -0.06 0.01 0.04 0.16 0.11 -0.07 -0.35 -0.31 18 1 -0.04 -0.03 -0.08 -0.02 -0.31 -0.18 0.03 0.28 0.19 19 8 -0.14 -0.05 -0.12 -0.07 0.17 -0.04 -0.02 0.02 -0.01 20 8 0.14 -0.05 0.12 -0.07 -0.17 -0.04 -0.02 -0.02 -0.01 21 6 0.00 0.22 0.00 -0.12 0.00 -0.11 0.00 0.00 0.00 22 1 0.00 -0.36 0.00 -0.12 0.00 -0.16 -0.01 0.00 -0.02 23 1 0.00 -0.22 0.00 -0.21 0.00 -0.10 -0.03 0.00 -0.01 34 35 36 A A A Frequencies -- 1142.5790 1143.5610 1168.6143 Red. masses -- 1.1135 1.4776 2.0585 Frc consts -- 0.8565 1.1385 1.6563 IR Inten -- 1.0335 15.3093 118.7530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.04 0.02 -0.02 -0.01 -0.01 2 6 -0.01 0.00 0.02 -0.05 0.06 0.06 0.01 -0.01 0.02 3 6 0.01 0.00 -0.02 -0.05 -0.06 0.06 0.01 0.01 0.02 4 6 0.00 0.00 0.00 0.05 -0.04 0.02 -0.02 0.01 -0.01 5 1 -0.01 0.02 -0.01 0.06 -0.11 0.12 0.13 -0.30 0.08 6 1 0.01 0.02 0.01 0.06 0.11 0.12 0.13 0.30 0.08 7 6 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.05 0.00 -0.06 8 1 0.00 0.02 -0.02 0.16 -0.06 -0.02 -0.44 0.33 -0.20 9 6 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.05 0.00 -0.06 10 1 0.00 0.02 0.02 0.16 0.06 -0.02 -0.44 -0.33 -0.20 11 1 -0.05 0.00 -0.09 -0.13 -0.07 -0.36 -0.03 0.02 -0.02 12 1 0.05 0.00 0.09 -0.13 0.07 -0.36 -0.03 -0.02 -0.02 13 6 0.07 0.00 -0.01 0.01 0.04 -0.05 -0.01 0.03 -0.01 14 1 -0.07 0.41 -0.13 0.05 -0.22 0.13 0.01 -0.02 0.02 15 1 0.01 -0.50 0.19 -0.11 0.33 -0.29 0.01 -0.04 0.03 16 6 -0.07 0.00 0.01 0.01 -0.04 -0.05 -0.01 -0.03 -0.01 17 1 0.07 0.41 0.13 0.05 0.22 0.13 0.01 0.02 0.02 18 1 -0.01 -0.50 -0.20 -0.11 -0.33 -0.29 0.01 0.04 0.03 19 8 0.00 0.00 0.00 0.02 -0.03 0.01 0.11 0.04 0.09 20 8 0.00 0.00 0.00 0.02 0.03 0.01 0.11 -0.04 0.09 21 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.11 0.00 -0.09 22 1 0.00 -0.01 0.00 0.01 0.00 0.03 -0.03 0.00 0.05 23 1 0.00 0.00 0.00 0.04 0.00 0.01 0.04 0.00 -0.03 37 38 39 A A A Frequencies -- 1173.5899 1189.7050 1192.1909 Red. masses -- 1.3209 1.0305 1.3216 Frc consts -- 1.0719 0.8593 1.1067 IR Inten -- 54.8784 0.2396 0.7276 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 2 6 -0.02 0.03 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 3 6 -0.02 -0.03 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 4 6 0.04 -0.04 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 5 1 -0.24 0.60 -0.17 -0.13 0.31 -0.11 0.00 0.00 0.00 6 1 -0.25 -0.60 -0.17 0.13 0.31 0.11 0.00 0.00 0.00 7 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.05 0.06 -0.04 8 1 -0.10 0.10 -0.08 0.01 0.01 -0.01 0.38 -0.39 0.22 9 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.05 0.06 0.04 10 1 -0.10 -0.10 -0.08 -0.01 0.01 0.01 -0.38 -0.39 -0.22 11 1 0.00 -0.04 -0.04 -0.30 -0.01 -0.49 -0.01 0.00 -0.02 12 1 0.00 0.04 -0.04 0.30 -0.01 0.49 0.01 0.00 0.02 13 6 0.01 -0.05 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 0.04 -0.18 0.06 -0.01 0.01 0.00 15 1 -0.03 0.06 -0.07 0.00 -0.05 0.03 0.02 -0.01 0.01 16 6 0.01 0.05 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 17 1 0.00 -0.01 -0.02 -0.04 -0.18 -0.06 0.01 0.01 0.00 18 1 -0.03 -0.06 -0.07 0.00 -0.05 -0.03 -0.02 -0.01 -0.01 19 8 0.04 0.01 0.03 0.00 0.00 0.00 -0.03 -0.05 -0.03 20 8 0.04 -0.01 0.03 0.00 0.00 0.00 0.03 -0.05 0.03 21 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.03 0.00 22 1 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.38 0.00 23 1 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.38 0.00 40 41 42 A A A Frequencies -- 1201.3571 1271.8251 1282.0693 Red. masses -- 1.0818 1.1163 1.3950 Frc consts -- 0.9199 1.0638 1.3510 IR Inten -- 8.0376 15.4828 2.9394 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.02 3 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.02 4 6 0.01 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 0.02 -0.05 0.03 0.00 0.00 0.00 -0.06 0.11 -0.04 6 1 0.02 0.05 0.03 0.00 0.00 0.00 -0.06 -0.11 -0.04 7 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 8 1 0.06 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.01 10 1 0.06 -0.01 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 11 1 0.14 0.00 0.28 -0.02 0.01 -0.04 0.08 -0.01 0.20 12 1 0.14 0.00 0.28 0.02 0.00 0.04 0.08 0.01 0.20 13 6 0.00 0.04 0.01 -0.02 -0.03 -0.06 0.00 0.12 -0.01 14 1 -0.04 0.37 -0.29 -0.24 0.19 0.41 0.19 -0.29 -0.17 15 1 -0.11 0.32 -0.23 0.38 0.18 0.23 -0.23 -0.24 -0.08 16 6 0.00 -0.04 0.01 0.02 -0.03 0.06 0.00 -0.12 -0.01 17 1 -0.04 -0.37 -0.29 0.24 0.19 -0.41 0.19 0.29 -0.17 18 1 -0.11 -0.32 -0.23 -0.38 0.18 -0.23 -0.23 0.24 -0.07 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 20 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 22 1 0.00 0.00 -0.01 0.00 -0.06 0.00 0.10 0.00 0.38 23 1 -0.01 0.00 0.00 0.00 -0.06 0.00 0.39 0.00 0.03 43 44 45 A A A Frequencies -- 1284.7731 1287.6810 1301.6453 Red. masses -- 1.5393 1.1843 1.5577 Frc consts -- 1.4970 1.1570 1.5550 IR Inten -- 5.0815 36.5413 5.4403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 2 6 0.01 0.03 0.04 0.00 -0.02 -0.02 0.01 0.01 0.02 3 6 0.01 -0.03 0.04 0.00 0.02 -0.02 -0.01 0.01 -0.02 4 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 5 1 -0.07 0.14 -0.05 0.03 -0.06 0.02 -0.06 0.13 -0.05 6 1 -0.07 -0.14 -0.05 0.03 0.07 0.02 0.06 0.13 0.05 7 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.06 -0.05 0.05 8 1 -0.03 0.01 -0.02 -0.02 0.01 -0.01 -0.11 0.15 -0.09 9 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.06 -0.05 -0.05 10 1 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 0.11 0.15 0.09 11 1 0.11 -0.02 0.23 -0.05 0.01 -0.12 0.05 0.01 0.09 12 1 0.11 0.02 0.23 -0.05 -0.01 -0.12 -0.05 0.01 -0.09 13 6 -0.01 0.12 -0.06 0.02 -0.04 0.07 0.00 0.01 0.00 14 1 0.00 -0.09 0.16 0.19 -0.18 -0.34 -0.02 -0.02 0.09 15 1 0.07 -0.03 0.08 -0.30 -0.18 -0.18 0.05 -0.02 0.05 16 6 -0.01 -0.12 -0.06 0.02 0.04 0.07 0.00 0.01 0.00 17 1 0.00 0.09 0.16 0.19 0.18 -0.34 0.02 -0.02 -0.09 18 1 0.07 0.03 0.08 -0.30 0.18 -0.18 -0.05 -0.02 -0.05 19 8 0.01 0.01 0.01 0.01 0.00 0.01 -0.05 0.04 -0.03 20 8 0.01 -0.01 0.01 0.01 0.00 0.01 0.05 0.04 0.03 21 6 0.06 0.00 0.05 0.03 0.00 0.03 0.00 -0.14 0.00 22 1 -0.15 0.00 -0.56 -0.10 0.00 -0.35 0.00 0.64 0.00 23 1 -0.58 0.00 -0.04 -0.36 0.00 -0.02 0.00 0.61 0.00 46 47 48 A A A Frequencies -- 1305.0332 1346.7290 1384.7494 Red. masses -- 1.3364 1.8656 4.6628 Frc consts -- 1.3410 1.9935 5.2679 IR Inten -- 0.2860 20.1925 28.3017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 0.01 -0.03 0.00 0.07 -0.16 0.06 2 6 -0.04 -0.02 -0.07 0.03 0.05 0.07 -0.01 0.08 -0.15 3 6 0.04 -0.02 0.07 -0.03 0.05 -0.07 -0.01 -0.08 -0.15 4 6 0.03 0.06 0.02 -0.01 -0.03 0.00 0.07 0.16 0.06 5 1 0.19 -0.41 0.15 -0.10 0.20 -0.07 -0.02 -0.06 0.07 6 1 -0.20 -0.41 -0.15 0.10 0.20 0.07 -0.02 0.06 0.07 7 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.10 0.30 0.02 8 1 -0.04 0.04 -0.02 0.01 0.00 -0.01 0.38 0.11 0.02 9 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.10 -0.30 0.02 10 1 0.04 0.04 0.02 -0.01 0.00 0.01 0.38 -0.11 0.02 11 1 -0.21 -0.01 -0.33 0.02 0.03 -0.01 -0.19 -0.02 0.08 12 1 0.21 -0.01 0.33 -0.02 0.03 0.01 -0.19 0.02 0.08 13 6 -0.01 -0.04 0.00 0.04 -0.11 0.13 -0.01 0.03 0.03 14 1 -0.03 0.16 -0.13 -0.09 0.42 -0.17 0.01 -0.13 0.12 15 1 -0.03 0.16 -0.10 -0.01 0.39 -0.19 0.09 -0.22 0.21 16 6 0.01 -0.04 0.00 -0.04 -0.11 -0.13 -0.01 -0.03 0.03 17 1 0.03 0.16 0.13 0.09 0.42 0.17 0.01 0.13 0.12 18 1 0.03 0.16 0.10 0.01 0.39 0.19 0.09 0.22 0.21 19 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.03 -0.03 0.01 20 8 0.01 0.01 0.01 0.00 0.00 0.00 0.03 0.03 0.01 21 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 22 1 0.00 0.16 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.03 23 1 0.00 0.15 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 49 50 51 A A A Frequencies -- 1443.8530 1549.3728 1598.3250 Red. masses -- 3.5462 8.6817 7.9383 Frc consts -- 4.3557 12.2792 11.9484 IR Inten -- 2.2858 20.7632 6.8998 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.23 0.07 -0.14 0.35 -0.11 0.26 -0.19 0.23 2 6 -0.14 0.01 -0.18 0.12 -0.13 0.16 -0.24 0.15 -0.28 3 6 -0.14 -0.01 -0.18 0.12 0.13 0.16 0.24 0.15 0.28 4 6 0.07 -0.23 0.07 -0.14 -0.35 -0.12 -0.26 -0.19 -0.23 5 1 0.23 -0.19 0.20 0.02 0.04 -0.06 -0.06 0.32 0.00 6 1 0.23 0.19 0.20 0.02 -0.04 -0.06 0.06 0.32 0.00 7 6 0.00 -0.03 0.00 0.01 0.37 -0.02 -0.01 -0.01 0.01 8 1 -0.04 0.00 -0.01 0.16 0.09 0.22 -0.01 0.01 -0.02 9 6 0.00 0.03 0.00 0.01 -0.37 -0.02 0.01 -0.01 -0.01 10 1 -0.04 0.00 -0.01 0.16 -0.09 0.22 0.00 0.01 0.02 11 1 0.27 -0.06 0.35 0.07 0.09 0.09 -0.03 0.15 -0.10 12 1 0.27 0.06 0.35 0.07 -0.09 0.09 0.03 0.15 0.10 13 6 0.02 0.01 0.04 0.00 -0.02 -0.02 -0.02 -0.01 -0.05 14 1 0.01 -0.13 0.15 0.01 0.10 -0.11 0.02 0.10 -0.16 15 1 0.03 -0.08 0.07 -0.04 0.10 -0.09 -0.04 0.05 -0.05 16 6 0.02 -0.01 0.04 0.00 0.02 -0.02 0.02 -0.01 0.05 17 1 0.01 0.13 0.15 0.01 -0.10 -0.11 -0.02 0.10 0.16 18 1 0.03 0.08 0.07 -0.04 -0.10 -0.09 0.04 0.05 0.06 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 52 53 54 A A A Frequencies -- 2651.0589 2657.0456 2673.2213 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1839 25.9063 76.3184 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 0.00 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 -0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 0.02 14 1 0.43 0.18 0.16 -0.02 -0.01 -0.01 0.43 0.18 0.16 15 1 0.31 -0.17 -0.36 -0.01 0.00 0.01 0.30 -0.18 -0.36 16 6 0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 0.02 17 1 -0.43 0.18 -0.16 -0.02 0.01 -0.01 0.43 -0.18 0.16 18 1 -0.31 -0.18 0.36 -0.01 0.00 0.01 0.30 0.18 -0.36 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 -0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.64 0.00 -0.17 0.05 0.00 -0.01 23 1 0.00 0.00 0.00 0.05 0.00 -0.74 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.1523 2732.6504 2733.9103 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6051 IR Inten -- 30.3620 9.0290 43.2318 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 0.01 0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 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 0.01 0.01 0.01 0.01 0.00 0.01 6 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.02 0.01 0.01 0.01 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.13 0.01 -0.02 -0.13 0.01 12 1 0.00 0.00 0.00 0.02 -0.13 -0.01 -0.02 0.12 0.01 13 6 0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.01 -0.02 -0.03 14 1 -0.01 0.00 0.00 0.44 0.17 0.13 0.45 0.17 0.13 15 1 -0.02 0.01 0.02 -0.32 0.15 0.33 -0.32 0.16 0.33 16 6 0.00 0.00 0.00 0.01 -0.03 0.03 -0.01 0.02 -0.03 17 1 -0.01 0.00 0.00 -0.45 0.17 -0.13 0.44 -0.17 0.13 18 1 -0.02 -0.01 0.02 0.32 0.16 -0.33 -0.32 -0.15 0.33 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 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.70 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 -0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 -0.02 58 59 60 A A A Frequencies -- 2737.3123 2741.4399 2747.4902 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7245 4.7444 4.7793 IR Inten -- 32.1478 38.7188 176.4349 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 0.02 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.01 0.02 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.08 -0.07 -0.09 0.07 0.07 0.09 0.04 0.03 0.04 6 1 0.08 -0.07 0.09 0.07 -0.06 0.08 -0.04 0.03 -0.04 7 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.04 0.03 8 1 -0.06 -0.16 -0.17 0.05 0.13 0.13 -0.17 -0.43 -0.46 9 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.04 -0.03 10 1 0.07 -0.16 0.17 0.05 -0.12 0.13 0.18 -0.44 0.47 11 1 0.10 0.63 -0.05 0.10 0.64 -0.06 -0.04 -0.24 0.02 12 1 -0.10 0.62 0.05 0.11 -0.65 -0.06 0.04 -0.23 -0.02 13 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.10 0.04 0.03 0.09 0.03 0.03 -0.02 -0.01 -0.01 15 1 -0.06 0.03 0.06 -0.05 0.02 0.05 0.01 0.00 -0.01 16 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.09 0.03 -0.03 0.09 -0.03 0.03 0.02 -0.01 0.01 18 1 0.06 0.03 -0.06 -0.05 -0.02 0.05 -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 -- 2752.5991 2759.1100 2770.1364 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8237 4.7988 4.8727 IR Inten -- 80.5676 75.1264 144.4868 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 -0.03 -0.03 -0.03 -0.02 -0.04 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.01 0.00 0.01 0.03 -0.03 0.03 -0.03 0.02 -0.04 5 1 -0.10 -0.09 -0.12 0.38 0.34 0.46 0.37 0.34 0.44 6 1 -0.10 0.09 -0.12 -0.38 0.35 -0.46 0.37 -0.34 0.44 7 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 8 1 0.17 0.44 0.47 0.00 0.01 0.01 0.04 0.09 0.10 9 6 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 10 1 0.17 -0.43 0.46 0.00 0.01 -0.01 0.04 -0.09 0.10 11 1 -0.02 -0.15 0.01 0.03 0.15 -0.01 -0.03 -0.16 0.01 12 1 -0.02 0.15 0.01 -0.03 0.15 0.01 -0.03 0.16 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.03 -0.01 -0.01 15 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.03 0.01 -0.01 18 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.02 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 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.876601643.887921763.75968 X 0.99984 -0.00001 0.01798 Y 0.00001 1.00000 -0.00025 Z -0.01798 0.00025 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09118 0.05269 0.04911 Rotational constants (GHZ): 1.89997 1.09785 1.02324 1 imaginary frequencies ignored. Zero-point vibrational energy 469171.0 (Joules/Mol) 112.13455 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.60 160.85 239.55 299.08 308.65 (Kelvin) 326.35 371.84 514.82 651.07 745.09 803.11 822.75 1001.85 1108.62 1110.81 1140.14 1193.41 1235.78 1238.30 1342.80 1360.89 1378.17 1407.46 1419.95 1440.21 1450.64 1481.58 1503.69 1514.97 1537.59 1563.02 1595.38 1643.91 1645.33 1681.37 1688.53 1711.72 1715.29 1728.48 1829.87 1844.61 1848.50 1852.68 1872.77 1877.65 1937.64 1992.34 2077.38 2229.20 2299.63 3814.28 3822.89 3846.16 3880.60 3931.67 3933.48 3938.38 3944.32 3953.02 3960.37 3969.74 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144337 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138904 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.563 94.168 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.800 Vibration 1 0.602 1.956 3.643 Vibration 2 0.607 1.940 3.237 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.062 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407165D-66 -66.390230 -152.869153 Total V=0 0.638074D+16 15.804871 36.392060 Vib (Bot) 0.929727D-80 -80.031645 -184.279672 Vib (Bot) 1 0.226480D+01 0.355031 0.817488 Vib (Bot) 2 0.183129D+01 0.262757 0.605019 Vib (Bot) 3 0.121175D+01 0.083413 0.192065 Vib (Bot) 4 0.956282D+00 -0.019414 -0.044702 Vib (Bot) 5 0.924161D+00 -0.034252 -0.078869 Vib (Bot) 6 0.869521D+00 -0.060720 -0.139813 Vib (Bot) 7 0.752116D+00 -0.123715 -0.284865 Vib (Bot) 8 0.512985D+00 -0.289896 -0.667509 Vib (Bot) 9 0.378191D+00 -0.422289 -0.972355 Vib (Bot) 10 0.312301D+00 -0.505426 -1.163786 Vib (Bot) 11 0.278933D+00 -0.554500 -1.276784 Vib (Bot) 12 0.268652D+00 -0.570809 -1.314337 Vib (V=0) 0.145699D+03 2.163456 4.981541 Vib (V=0) 1 0.281934D+01 0.450147 1.036503 Vib (V=0) 2 0.239832D+01 0.379907 0.874768 Vib (V=0) 3 0.181085D+01 0.257883 0.593798 Vib (V=0) 4 0.157911D+01 0.198412 0.456861 Vib (V=0) 5 0.155075D+01 0.190542 0.438738 Vib (V=0) 6 0.150303D+01 0.176967 0.407482 Vib (V=0) 7 0.140315D+01 0.147104 0.338719 Vib (V=0) 8 0.121635D+01 0.085058 0.195852 Vib (V=0) 9 0.112692D+01 0.051893 0.119488 Vib (V=0) 10 0.108952D+01 0.037235 0.085736 Vib (V=0) 11 0.107254D+01 0.030414 0.070031 Vib (V=0) 12 0.106760D+01 0.028410 0.065417 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594068D+06 5.773836 13.294748 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010862 -0.000014284 0.000000817 2 6 0.000005847 0.000003381 -0.000002001 3 6 -0.000017014 0.000002216 -0.000000362 4 6 0.000005083 0.000026769 0.000013324 5 1 0.000000332 -0.000000566 -0.000001402 6 1 -0.000000172 0.000000658 -0.000000040 7 6 0.000015838 0.000008100 0.000012962 8 1 -0.000007808 0.000006518 -0.000001327 9 6 -0.000013910 -0.000028914 -0.000008802 10 1 0.000011451 -0.000001585 0.000008794 11 1 0.000000449 -0.000003488 -0.000000668 12 1 0.000004178 0.000000385 -0.000002044 13 6 0.000001425 0.000002541 -0.000005364 14 1 -0.000000980 0.000000245 0.000000791 15 1 -0.000001043 -0.000000295 -0.000001043 16 6 -0.000000904 0.000002241 -0.000005545 17 1 0.000000070 -0.000001341 0.000001139 18 1 -0.000001416 0.000001315 -0.000001416 19 8 0.000018276 0.000001322 0.000001624 20 8 -0.000009163 -0.000001681 -0.000006992 21 6 0.000000829 -0.000003256 -0.000002725 22 1 0.000000000 0.000000404 0.000000398 23 1 -0.000000505 -0.000000684 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028914 RMS 0.000007720 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014839 RMS 0.000003687 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 --- -0.08755 0.00102 0.00261 0.00424 0.00434 Eigenvalues --- 0.00723 0.00911 0.01043 0.01274 0.01339 Eigenvalues --- 0.01621 0.01932 0.01949 0.02065 0.02651 Eigenvalues --- 0.02736 0.02744 0.03008 0.03211 0.03526 Eigenvalues --- 0.04449 0.05008 0.05193 0.05427 0.05686 Eigenvalues --- 0.06151 0.06298 0.06628 0.06839 0.07212 Eigenvalues --- 0.07435 0.08549 0.08949 0.09011 0.10237 Eigenvalues --- 0.10253 0.10413 0.11457 0.13866 0.19738 Eigenvalues --- 0.21973 0.23074 0.23632 0.23941 0.24285 Eigenvalues --- 0.25062 0.25115 0.25161 0.25494 0.26572 Eigenvalues --- 0.26881 0.27570 0.28409 0.30890 0.31738 Eigenvalues --- 0.32666 0.33745 0.34364 0.37173 0.42072 Eigenvalues --- 0.48768 0.49869 0.58138 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D60 D64 1 -0.52861 -0.47025 0.19278 0.19211 -0.17476 D67 D58 R15 R5 R2 1 -0.17140 -0.16984 0.16046 -0.16016 -0.15234 Angle between quadratic step and forces= 76.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025608 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62788 0.00000 0.00000 0.00010 0.00010 2.62797 R2 2.65754 0.00001 0.00000 0.00004 0.00004 2.65757 R3 2.05103 0.00000 0.00000 -0.00002 -0.00002 2.05101 R4 4.05403 0.00000 0.00000 -0.00154 -0.00154 4.05249 R5 4.46313 0.00000 0.00000 -0.00058 -0.00058 4.46256 R6 2.05898 0.00000 0.00000 0.00003 0.00003 2.05901 R7 2.84859 0.00000 0.00000 0.00005 0.00005 2.84863 R8 2.62807 -0.00001 0.00000 -0.00010 -0.00010 2.62797 R9 4.05104 0.00001 0.00000 0.00146 0.00146 4.05249 R10 4.46219 0.00000 0.00000 0.00037 0.00037 4.46256 R11 2.05905 0.00000 0.00000 -0.00004 -0.00004 2.05901 R12 2.84870 -0.00001 0.00000 -0.00007 -0.00007 2.84863 R13 2.05099 0.00000 0.00000 0.00002 0.00002 2.05101 R14 2.02843 0.00000 0.00000 0.00005 0.00005 2.02848 R15 2.64728 -0.00001 0.00000 -0.00004 -0.00004 2.64724 R16 2.66889 0.00001 0.00000 0.00013 0.00013 2.66901 R17 2.02856 0.00000 0.00000 -0.00008 -0.00008 2.02848 R18 2.66912 -0.00001 0.00000 -0.00011 -0.00011 2.66901 R19 4.55875 0.00000 0.00000 0.00049 0.00049 4.55924 R20 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 R21 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 R22 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R23 2.09495 0.00000 0.00000 -0.00002 -0.00002 2.09494 R24 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R25 2.74464 -0.00001 0.00000 -0.00005 -0.00005 2.74458 R26 2.74454 0.00000 0.00000 0.00004 0.00004 2.74458 R27 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R28 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 2.05856 0.00000 0.00000 -0.00007 -0.00007 2.05849 A2 2.11452 0.00000 0.00000 0.00002 0.00002 2.11454 A3 2.09695 0.00000 0.00000 0.00003 0.00003 2.09698 A4 1.66859 0.00001 0.00000 0.00043 0.00043 1.66902 A5 1.54300 0.00000 0.00000 0.00031 0.00031 1.54331 A6 2.10639 0.00000 0.00000 -0.00003 -0.00003 2.10636 A7 2.09783 0.00000 0.00000 -0.00018 -0.00018 2.09765 A8 1.71111 0.00000 0.00000 -0.00021 -0.00021 1.71090 A9 1.69675 0.00000 0.00000 0.00036 0.00036 1.69711 A10 1.38673 0.00000 0.00000 -0.00021 -0.00021 1.38652 A11 2.14524 0.00000 0.00000 0.00046 0.00046 2.14570 A12 2.00371 0.00000 0.00000 -0.00003 -0.00003 2.00368 A13 1.66925 0.00000 0.00000 -0.00023 -0.00023 1.66902 A14 1.54344 0.00000 0.00000 -0.00013 -0.00013 1.54331 A15 2.10630 0.00000 0.00000 0.00006 0.00006 2.10636 A16 2.09754 0.00000 0.00000 0.00011 0.00011 2.09765 A17 1.71082 0.00000 0.00000 0.00008 0.00008 1.71090 A18 1.69751 0.00000 0.00000 -0.00040 -0.00040 1.69711 A19 2.14618 -0.00001 0.00000 -0.00049 -0.00049 2.14570 A20 2.00362 0.00000 0.00000 0.00006 0.00006 2.00368 A21 2.05845 0.00000 0.00000 0.00004 0.00004 2.05849 A22 2.09702 0.00000 0.00000 -0.00004 -0.00004 2.09698 A23 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A24 1.88085 0.00000 0.00000 0.00004 0.00004 1.88089 A25 1.79098 0.00001 0.00000 0.00028 0.00028 1.79125 A26 2.30148 -0.00001 0.00000 -0.00030 -0.00030 2.30118 A27 1.94101 0.00000 0.00000 -0.00005 -0.00005 1.94096 A28 1.90604 0.00000 0.00000 -0.00005 -0.00005 1.90598 A29 1.88092 0.00001 0.00000 -0.00003 -0.00003 1.88089 A30 1.79132 0.00000 0.00000 -0.00007 -0.00007 1.79125 A31 2.30090 0.00001 0.00000 0.00028 0.00028 2.30118 A32 1.90593 0.00000 0.00000 0.00006 0.00006 1.90598 A33 1.94096 -0.00001 0.00000 -0.00001 -0.00001 1.94096 A34 1.46689 0.00001 0.00000 0.00053 0.00053 1.46742 A35 1.91819 0.00000 0.00000 0.00001 0.00001 1.91820 A36 1.88374 0.00000 0.00000 0.00001 0.00001 1.88375 A37 1.96887 0.00000 0.00000 -0.00001 -0.00001 1.96886 A38 1.84595 0.00000 0.00000 -0.00001 -0.00001 1.84595 A39 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 A40 1.91229 0.00000 0.00000 -0.00001 -0.00001 1.91228 A41 1.96886 0.00000 0.00000 0.00001 0.00001 1.96886 A42 1.91816 0.00000 0.00000 0.00004 0.00004 1.91820 A43 1.88380 0.00000 0.00000 -0.00005 -0.00005 1.88375 A44 1.93014 0.00000 0.00000 0.00002 0.00002 1.93016 A45 1.91231 0.00000 0.00000 -0.00003 -0.00003 1.91228 A46 1.84593 0.00000 0.00000 0.00002 0.00002 1.84595 A47 1.87453 0.00000 0.00000 -0.00001 -0.00001 1.87452 A48 1.87452 0.00001 0.00000 0.00001 0.00001 1.87452 A49 1.86180 0.00000 0.00000 -0.00001 -0.00001 1.86179 A50 1.88853 0.00000 0.00000 0.00002 0.00002 1.88855 A51 1.89785 0.00000 0.00000 0.00003 0.00003 1.89787 A52 1.88856 0.00000 0.00000 -0.00001 -0.00001 1.88855 A53 1.89790 0.00000 0.00000 -0.00003 -0.00003 1.89787 A54 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 D1 -1.15973 0.00000 0.00000 -0.00025 -0.00025 -1.15998 D2 -1.61470 0.00000 0.00000 -0.00031 -0.00031 -1.61501 D3 -2.95401 0.00000 0.00000 -0.00026 -0.00026 -2.95427 D4 0.61562 0.00000 0.00000 0.00040 0.00040 0.61602 D5 1.80854 0.00000 0.00000 -0.00035 -0.00035 1.80818 D6 1.35357 0.00000 0.00000 -0.00042 -0.00042 1.35315 D7 0.01426 0.00000 0.00000 -0.00037 -0.00037 0.01389 D8 -2.69930 0.00000 0.00000 0.00029 0.00029 -2.69900 D9 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D10 2.97017 0.00000 0.00000 -0.00020 -0.00020 2.96997 D11 -2.96985 0.00000 0.00000 -0.00012 -0.00012 -2.96997 D12 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D13 1.01690 0.00000 0.00000 -0.00002 -0.00002 1.01688 D14 3.02746 0.00000 0.00000 0.00006 0.00006 3.02752 D15 -3.13482 0.00000 0.00000 0.00001 0.00001 -3.13482 D16 -1.12427 0.00000 0.00000 0.00009 0.00009 -1.12418 D17 -1.10291 0.00000 0.00000 0.00001 0.00001 -1.10290 D18 0.90765 0.00000 0.00000 0.00009 0.00009 0.90774 D19 -0.58621 0.00000 0.00000 -0.00062 -0.00062 -0.58683 D20 -2.74893 0.00000 0.00000 -0.00068 -0.00068 -2.74961 D21 1.52906 0.00000 0.00000 -0.00069 -0.00069 1.52837 D22 1.17326 0.00000 0.00000 0.00007 0.00007 1.17332 D23 -0.98946 0.00000 0.00000 0.00001 0.00001 -0.98945 D24 -2.99465 0.00000 0.00000 0.00000 0.00000 -2.99466 D25 1.32975 0.00000 0.00000 0.00006 0.00006 1.32982 D26 -0.83296 0.00000 0.00000 0.00000 0.00000 -0.83296 D27 -2.83816 0.00000 0.00000 -0.00001 -0.00001 -2.83816 D28 2.95953 0.00000 0.00000 0.00000 0.00000 2.95954 D29 0.79681 0.00000 0.00000 -0.00005 -0.00005 0.79676 D30 -1.20838 0.00000 0.00000 -0.00007 -0.00007 -1.20844 D31 1.16035 0.00000 0.00000 -0.00038 -0.00038 1.15998 D32 -1.80778 0.00000 0.00000 -0.00040 -0.00040 -1.80818 D33 1.61543 -0.00001 0.00000 -0.00042 -0.00042 1.61501 D34 -1.35270 0.00000 0.00000 -0.00045 -0.00045 -1.35315 D35 2.95469 0.00000 0.00000 -0.00041 -0.00041 2.95427 D36 -0.01345 0.00000 0.00000 -0.00044 -0.00044 -0.01389 D37 -0.61624 0.00000 0.00000 0.00022 0.00022 -0.61602 D38 2.69881 0.00000 0.00000 0.00019 0.00019 2.69900 D39 -1.01693 0.00000 0.00000 0.00004 0.00004 -1.01688 D40 -3.02754 -0.00001 0.00000 0.00002 0.00002 -3.02752 D41 3.13480 0.00000 0.00000 0.00002 0.00002 3.13482 D42 1.12418 0.00000 0.00000 0.00000 0.00000 1.12418 D43 1.10287 0.00000 0.00000 0.00003 0.00003 1.10290 D44 -0.90775 0.00000 0.00000 0.00001 0.00001 -0.90774 D45 2.75004 0.00000 0.00000 -0.00043 -0.00043 2.74961 D46 -1.52794 0.00000 0.00000 -0.00043 -0.00043 -1.52837 D47 0.58727 0.00000 0.00000 -0.00044 -0.00044 0.58683 D48 0.98939 0.00000 0.00000 0.00006 0.00006 0.98945 D49 2.99459 0.00000 0.00000 0.00007 0.00007 2.99466 D50 -1.17338 0.00000 0.00000 0.00005 0.00005 -1.17332 D51 0.83289 0.00000 0.00000 0.00007 0.00007 0.83296 D52 2.83809 0.00000 0.00000 0.00007 0.00007 2.83816 D53 -1.32988 0.00000 0.00000 0.00006 0.00006 -1.32982 D54 -0.79692 0.00000 0.00000 0.00016 0.00016 -0.79676 D55 1.20828 0.00000 0.00000 0.00016 0.00016 1.20844 D56 -2.95969 0.00000 0.00000 0.00015 0.00015 -2.95954 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 -1.80713 0.00000 0.00000 0.00059 0.00059 -1.80654 D59 1.93353 0.00000 0.00000 -0.00006 -0.00006 1.93347 D60 1.80604 0.00000 0.00000 0.00050 0.00050 1.80654 D61 -0.00108 -0.00001 0.00000 0.00108 0.00108 0.00000 D62 -2.54361 0.00000 0.00000 0.00044 0.00044 -2.54317 D63 -1.93316 0.00000 0.00000 -0.00031 -0.00031 -1.93347 D64 2.54290 -0.00001 0.00000 0.00027 0.00027 2.54318 D65 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D66 -1.95642 0.00000 0.00000 0.00020 0.00020 -1.95621 D67 2.71121 0.00000 0.00000 -0.00036 -0.00036 2.71085 D68 0.03581 0.00000 0.00000 0.00036 0.00036 0.03617 D69 2.29092 0.00000 0.00000 -0.00052 -0.00052 2.29040 D70 -0.33426 0.00000 0.00000 0.00011 0.00011 -0.33415 D71 -1.45863 0.00000 0.00000 0.00015 0.00015 -1.45848 D72 1.95603 0.00001 0.00000 0.00018 0.00018 1.95621 D73 -0.03640 0.00000 0.00000 0.00023 0.00023 -0.03617 D74 -2.71048 0.00000 0.00000 -0.00038 -0.00038 -2.71085 D75 -0.00062 0.00000 0.00000 0.00062 0.00062 0.00000 D76 2.15548 0.00000 0.00000 0.00069 0.00069 2.15617 D77 -2.09962 0.00000 0.00000 0.00070 0.00070 -2.09891 D78 -2.15678 0.00000 0.00000 0.00061 0.00061 -2.15617 D79 -0.00068 0.00000 0.00000 0.00068 0.00068 0.00000 D80 2.02741 0.00000 0.00000 0.00070 0.00070 2.02810 D81 2.09829 0.00000 0.00000 0.00062 0.00062 2.09891 D82 -2.02879 0.00000 0.00000 0.00069 0.00069 -2.02810 D83 -0.00071 0.00000 0.00000 0.00071 0.00071 0.00000 D84 -0.05700 0.00000 0.00000 -0.00022 -0.00022 -0.05722 D85 -2.08545 0.00000 0.00000 -0.00021 -0.00021 -2.08566 D86 1.98704 0.00000 0.00000 -0.00024 -0.00024 1.98680 D87 0.05722 0.00000 0.00000 0.00000 0.00000 0.05722 D88 2.08565 0.00000 0.00000 0.00001 0.00001 2.08566 D89 -1.98678 0.00000 0.00000 -0.00001 -0.00001 -1.98680 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001118 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-2.491642D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4063 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1453 -DE/DX = 0.0 ! ! R5 R(2,8) 2.3618 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5074 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1437 -DE/DX = 0.0 ! ! R10 R(3,10) 2.3613 -DE/DX = 0.0 ! ! R11 R(3,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(3,13) 1.5075 -DE/DX = 0.0 ! ! R13 R(4,6) 1.0853 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0734 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4009 -DE/DX = 0.0 ! ! R16 R(7,19) 1.4123 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0735 -DE/DX = 0.0 ! ! R18 R(9,20) 1.4124 -DE/DX = 0.0 ! ! R19 R(10,11) 2.4124 -DE/DX = 0.0 ! ! R20 R(13,14) 1.1086 -DE/DX = 0.0 ! ! R21 R(13,15) 1.1101 -DE/DX = 0.0 ! ! R22 R(13,16) 1.541 -DE/DX = 0.0 ! ! R23 R(16,17) 1.1086 -DE/DX = 0.0 ! ! R24 R(16,18) 1.1101 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4523 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9467 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1533 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1466 -DE/DX = 0.0 ! ! A4 A(1,2,7) 95.6031 -DE/DX = 0.0 ! ! A5 A(1,2,8) 88.4072 -DE/DX = 0.0 ! ! A6 A(1,2,12) 120.6871 -DE/DX = 0.0 ! ! A7 A(1,2,16) 120.197 -DE/DX = 0.0 ! ! A8 A(7,2,12) 98.0394 -DE/DX = 0.0 ! ! A9 A(7,2,16) 97.2166 -DE/DX = 0.0 ! ! A10 A(8,2,12) 79.4536 -DE/DX = 0.0 ! ! A11 A(8,2,16) 122.9132 -DE/DX = 0.0 ! ! A12 A(12,2,16) 114.8043 -DE/DX = 0.0 ! ! A13 A(4,3,9) 95.641 -DE/DX = 0.0 ! ! A14 A(4,3,10) 88.4323 -DE/DX = 0.0 ! ! A15 A(4,3,11) 120.6824 -DE/DX = 0.0 ! ! A16 A(4,3,13) 120.1802 -DE/DX = 0.0 ! ! A17 A(9,3,11) 98.0228 -DE/DX = 0.0 ! ! A18 A(9,3,13) 97.2603 -DE/DX = 0.0 ! ! A19 A(10,3,13) 122.9673 -DE/DX = 0.0 ! ! A20 A(11,3,13) 114.7989 -DE/DX = 0.0 ! ! A21 A(1,4,3) 117.9405 -DE/DX = 0.0 ! ! A22 A(1,4,6) 120.1506 -DE/DX = 0.0 ! ! A23 A(3,4,6) 121.1543 -DE/DX = 0.0 ! ! A24 A(2,7,9) 107.7647 -DE/DX = 0.0 ! ! A25 A(2,7,19) 102.6155 -DE/DX = 0.0 ! ! A26 A(8,7,9) 131.8648 -DE/DX = 0.0 ! ! A27 A(8,7,19) 111.2115 -DE/DX = 0.0 ! ! A28 A(9,7,19) 109.2079 -DE/DX = 0.0 ! ! A29 A(3,9,7) 107.7689 -DE/DX = 0.0 ! ! A30 A(3,9,20) 102.635 -DE/DX = 0.0 ! ! A31 A(7,9,10) 131.8317 -DE/DX = 0.0 ! ! A32 A(7,9,20) 109.2015 -DE/DX = 0.0 ! ! A33 A(10,9,20) 111.209 -DE/DX = 0.0 ! ! A34 A(9,10,11) 84.0466 -DE/DX = 0.0 ! ! A35 A(3,13,14) 109.9043 -DE/DX = 0.0 ! ! A36 A(3,13,15) 107.9303 -DE/DX = 0.0 ! ! A37 A(3,13,16) 112.8081 -DE/DX = 0.0 ! ! A38 A(14,13,15) 105.7653 -DE/DX = 0.0 ! ! A39 A(14,13,16) 110.5893 -DE/DX = 0.0 ! ! A40 A(15,13,16) 109.5664 -DE/DX = 0.0 ! ! A41 A(2,16,13) 112.8072 -DE/DX = 0.0 ! ! A42 A(2,16,17) 109.9024 -DE/DX = 0.0 ! ! A43 A(2,16,18) 107.934 -DE/DX = 0.0 ! ! A44 A(13,16,17) 110.5887 -DE/DX = 0.0 ! ! A45 A(13,16,18) 109.5673 -DE/DX = 0.0 ! ! A46 A(17,16,18) 105.764 -DE/DX = 0.0 ! ! A47 A(7,19,21) 107.4028 -DE/DX = 0.0 ! ! A48 A(9,20,21) 107.4018 -DE/DX = 0.0 ! ! A49 A(19,21,20) 106.6732 -DE/DX = 0.0 ! ! A50 A(19,21,22) 108.2049 -DE/DX = 0.0 ! ! A51 A(19,21,23) 108.7386 -DE/DX = 0.0 ! ! A52 A(20,21,22) 108.2065 -DE/DX = 0.0 ! ! A53 A(20,21,23) 108.7416 -DE/DX = 0.0 ! ! A54 A(22,21,23) 115.8996 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.4476 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -92.5152 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -169.2523 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 35.2727 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 103.6215 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 77.5539 -DE/DX = 0.0 ! ! D7 D(5,1,2,12) 0.8168 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -154.6582 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0131 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 170.1782 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -170.1599 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) 0.0052 -DE/DX = 0.0 ! ! D13 D(1,2,7,9) 58.2643 -DE/DX = 0.0 ! ! D14 D(1,2,7,19) 173.4606 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.6122 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -64.4158 -DE/DX = 0.0 ! ! D17 D(16,2,7,9) -63.1919 -DE/DX = 0.0 ! ! D18 D(16,2,7,19) 52.0044 -DE/DX = 0.0 ! ! D19 D(1,2,16,13) -33.5876 -DE/DX = 0.0 ! ! D20 D(1,2,16,17) -157.5022 -DE/DX = 0.0 ! ! D21 D(1,2,16,18) 87.6088 -DE/DX = 0.0 ! ! D22 D(7,2,16,13) 67.2226 -DE/DX = 0.0 ! ! D23 D(7,2,16,17) -56.692 -DE/DX = 0.0 ! ! D24 D(7,2,16,18) -171.5811 -DE/DX = 0.0 ! ! D25 D(8,2,16,13) 76.1893 -DE/DX = 0.0 ! ! D26 D(8,2,16,17) -47.7254 -DE/DX = 0.0 ! ! D27 D(8,2,16,18) -162.6144 -DE/DX = 0.0 ! ! D28 D(12,2,16,13) 169.5688 -DE/DX = 0.0 ! ! D29 D(12,2,16,17) 45.6541 -DE/DX = 0.0 ! ! D30 D(12,2,16,18) -69.2349 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 66.4833 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) -103.5781 -DE/DX = 0.0 ! ! D33 D(10,3,4,1) 92.5574 -DE/DX = 0.0 ! ! D34 D(10,3,4,6) -77.504 -DE/DX = 0.0 ! ! D35 D(11,3,4,1) 169.291 -DE/DX = 0.0 ! ! D36 D(11,3,4,6) -0.7704 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -35.308 -DE/DX = 0.0 ! ! D38 D(13,3,4,6) 154.6306 -DE/DX = 0.0 ! ! D39 D(4,3,9,7) -58.2656 -DE/DX = 0.0 ! ! D40 D(4,3,9,20) -173.4655 -DE/DX = 0.0 ! ! D41 D(11,3,9,7) 179.6106 -DE/DX = 0.0 ! ! D42 D(11,3,9,20) 64.4107 -DE/DX = 0.0 ! ! D43 D(13,3,9,7) 63.1898 -DE/DX = 0.0 ! ! D44 D(13,3,9,20) -52.0101 -DE/DX = 0.0 ! ! D45 D(4,3,13,14) 157.5658 -DE/DX = 0.0 ! ! D46 D(4,3,13,15) -87.5448 -DE/DX = 0.0 ! ! D47 D(4,3,13,16) 33.6484 -DE/DX = 0.0 ! ! D48 D(9,3,13,14) 56.6879 -DE/DX = 0.0 ! ! D49 D(9,3,13,15) 171.5774 -DE/DX = 0.0 ! ! D50 D(9,3,13,16) -67.2295 -DE/DX = 0.0 ! ! D51 D(10,3,13,14) 47.7212 -DE/DX = 0.0 ! ! D52 D(10,3,13,15) 162.6106 -DE/DX = 0.0 ! ! D53 D(10,3,13,16) -76.1963 -DE/DX = 0.0 ! ! D54 D(11,3,13,14) -45.6601 -DE/DX = 0.0 ! ! D55 D(11,3,13,15) 69.2293 -DE/DX = 0.0 ! ! D56 D(11,3,13,16) -169.5776 -DE/DX = 0.0 ! ! D57 D(2,7,9,3) -0.0005 -DE/DX = 0.0 ! ! D58 D(2,7,9,10) -103.5408 -DE/DX = 0.0 ! ! D59 D(2,7,9,20) 110.7829 -DE/DX = 0.0 ! ! D60 D(8,7,9,3) 103.4784 -DE/DX = 0.0 ! ! D61 D(8,7,9,10) -0.0618 -DE/DX = 0.0 ! ! D62 D(8,7,9,20) -145.7381 -DE/DX = 0.0 ! ! D63 D(19,7,9,3) -110.7622 -DE/DX = 0.0 ! ! D64 D(19,7,9,10) 145.6975 -DE/DX = 0.0 ! ! D65 D(19,7,9,20) 0.0212 -DE/DX = 0.0 ! ! D66 D(2,7,19,21) -112.0944 -DE/DX = 0.0 ! ! D67 D(8,7,19,21) 155.3409 -DE/DX = 0.0 ! ! D68 D(9,7,19,21) 2.0515 -DE/DX = 0.0 ! ! D69 D(7,9,10,11) 131.2598 -DE/DX = 0.0 ! ! D70 D(11,9,10,3) -19.1516 -DE/DX = 0.0 ! ! D71 D(20,9,10,11) -83.5733 -DE/DX = 0.0 ! ! D72 D(3,9,20,21) 112.0722 -DE/DX = 0.0 ! ! D73 D(7,9,20,21) -2.0853 -DE/DX = 0.0 ! ! D74 D(10,9,20,21) -155.2988 -DE/DX = 0.0 ! ! D75 D(3,13,16,2) -0.0356 -DE/DX = 0.0 ! ! D76 D(3,13,16,17) 123.4998 -DE/DX = 0.0 ! ! D77 D(3,13,16,18) -120.2992 -DE/DX = 0.0 ! ! D78 D(14,13,16,2) -123.5746 -DE/DX = 0.0 ! ! D79 D(14,13,16,17) -0.0391 -DE/DX = 0.0 ! ! D80 D(14,13,16,18) 116.1618 -DE/DX = 0.0 ! ! D81 D(15,13,16,2) 120.2232 -DE/DX = 0.0 ! ! D82 D(15,13,16,17) -116.2414 -DE/DX = 0.0 ! ! D83 D(15,13,16,18) -0.0404 -DE/DX = 0.0 ! ! D84 D(7,19,21,20) -3.2661 -DE/DX = 0.0 ! ! D85 D(7,19,21,22) -119.4875 -DE/DX = 0.0 ! ! D86 D(7,19,21,23) 113.849 -DE/DX = 0.0 ! ! D87 D(9,20,21,19) 3.2786 -DE/DX = 0.0 ! ! D88 D(9,20,21,22) 119.4991 -DE/DX = 0.0 ! ! D89 D(9,20,21,23) -113.8344 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RPM6|ZDO|C9H12O2|ZWL115|22-Jan-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-2.040843073,-0.624954149,-0.7302345747|C,-1. 1225334042,-1.3380434427,0.0326637405|C,-1.065527946,1.3670961191,0.17 80960114|C,-2.0114159489,0.7790158868,-0.6546992772|H,-2.64951783,-1.1 177573743,-1.4816740756|H,-2.5973086735,1.3746141117,-1.3474851473|C,0 .6093517018,-0.6602330524,-1.0366662982|H,0.3312251905,-1.3292322528,- 1.8286678733|C,0.6381507338,0.7383060809,-0.9610347398|H,0.3901309146, 1.4992412129,-1.676431843|H,-0.884347154,2.4409373406,0.1424997091|H,- 0.985856636,-2.408350729,-0.1186987046|C,-0.6819797339,0.7038550942,1. 4763500181|H,0.3183657329,1.0561946932,1.7990545329|H,-1.3900941034,1. 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 14:29:52 2018.