Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9288. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\exo_TS_TSPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=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=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=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=3,19=2,28=1/1; 99/9=1/99; ------------ exo_TS_TSPM6 ------------ 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 0.18134 C -1.99846 0.79347 -0.67045 C 0.65515 -0.63454 -1.04249 H 0.26148 -1.35771 -1.72549 C 0.66735 0.7341 -0.96417 H 0.33865 1.5291 -1.60379 H -0.89404 2.4395 0.15096 H -1.0826 -2.43737 -0.08741 C -0.68232 0.69018 1.45992 H 0.32594 1.03699 1.76336 H -1.37131 1.03781 2.25942 C -0.72308 -0.84732 1.38043 H 0.27614 -1.27434 1.60393 H -1.3992 -1.24093 2.16933 O 1.72861 1.15377 -0.12873 O 1.69173 -1.17219 -0.25224 C 2.39498 -0.04769 0.34568 H 3.42553 -0.04419 -0.0336 H 2.28429 -0.10464 1.4358 H -2.53811 1.36951 -1.41521 H -2.63245 -1.10081 -1.53384 Add virtual bond connecting atoms C5 and C2 Dist= 4.33D+00. Add virtual bond connecting atoms H6 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms C7 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H8 and C3 Dist= 4.34D+00. Add virtual bond connecting atoms H8 and H9 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(1,23) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.2931 calculate D2E/DX2 analytically ! ! R5 R(2,6) 2.3181 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.5041 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3647 calculate D2E/DX2 analytically ! ! R9 R(3,7) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,8) 2.2986 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(3,11) 1.5065 calculate D2E/DX2 analytically ! ! R13 R(4,22) 1.0852 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0698 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.3709 calculate D2E/DX2 analytically ! ! R16 R(5,18) 1.41 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.072 calculate D2E/DX2 analytically ! ! R18 R(7,17) 1.4143 calculate D2E/DX2 analytically ! ! R19 R(8,9) 2.3297 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.1086 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.1112 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.5401 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.1094 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.111 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.4535 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.4548 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.0981 calculate D2E/DX2 analytically ! ! R28 R(19,21) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.653 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 122.0553 calculate D2E/DX2 analytically ! ! A3 A(4,1,23) 118.4653 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 92.916 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 86.5456 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 121.3951 calculate D2E/DX2 analytically ! ! A7 A(1,2,14) 122.1991 calculate D2E/DX2 analytically ! ! A8 A(5,2,10) 98.4565 calculate D2E/DX2 analytically ! ! A9 A(5,2,14) 92.4466 calculate D2E/DX2 analytically ! ! A10 A(6,2,10) 79.6666 calculate D2E/DX2 analytically ! ! A11 A(6,2,14) 117.6899 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 114.5216 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 94.7184 calculate D2E/DX2 analytically ! ! A14 A(4,3,8) 87.5169 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 121.3766 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 121.5131 calculate D2E/DX2 analytically ! ! A17 A(7,3,9) 96.6871 calculate D2E/DX2 analytically ! ! A18 A(7,3,11) 95.1072 calculate D2E/DX2 analytically ! ! A19 A(8,3,11) 121.1147 calculate D2E/DX2 analytically ! ! A20 A(9,3,11) 114.3926 calculate D2E/DX2 analytically ! ! A21 A(1,4,3) 118.3628 calculate D2E/DX2 analytically ! ! A22 A(1,4,22) 118.592 calculate D2E/DX2 analytically ! ! A23 A(3,4,22) 122.1339 calculate D2E/DX2 analytically ! ! A24 A(2,5,7) 107.3454 calculate D2E/DX2 analytically ! ! A25 A(2,5,18) 102.1339 calculate D2E/DX2 analytically ! ! A26 A(6,5,7) 135.6119 calculate D2E/DX2 analytically ! ! A27 A(6,5,18) 111.7519 calculate D2E/DX2 analytically ! ! A28 A(7,5,18) 110.006 calculate D2E/DX2 analytically ! ! A29 A(3,7,5) 108.0859 calculate D2E/DX2 analytically ! ! A30 A(3,7,17) 102.1136 calculate D2E/DX2 analytically ! ! A31 A(5,7,8) 134.7128 calculate D2E/DX2 analytically ! ! A32 A(5,7,17) 109.6734 calculate D2E/DX2 analytically ! ! A33 A(8,7,17) 111.2512 calculate D2E/DX2 analytically ! ! A34 A(7,8,9) 90.1513 calculate D2E/DX2 analytically ! ! A35 A(3,11,12) 110.1171 calculate D2E/DX2 analytically ! ! A36 A(3,11,13) 107.3175 calculate D2E/DX2 analytically ! ! A37 A(3,11,14) 113.4715 calculate D2E/DX2 analytically ! ! A38 A(12,11,13) 105.6122 calculate D2E/DX2 analytically ! ! A39 A(12,11,14) 110.5183 calculate D2E/DX2 analytically ! ! A40 A(13,11,14) 109.4532 calculate D2E/DX2 analytically ! ! A41 A(2,14,11) 113.4587 calculate D2E/DX2 analytically ! ! A42 A(2,14,15) 109.9601 calculate D2E/DX2 analytically ! ! A43 A(2,14,16) 107.5444 calculate D2E/DX2 analytically ! ! A44 A(11,14,15) 110.4891 calculate D2E/DX2 analytically ! ! A45 A(11,14,16) 109.4586 calculate D2E/DX2 analytically ! ! A46 A(15,14,16) 105.5866 calculate D2E/DX2 analytically ! ! A47 A(7,17,19) 106.9496 calculate D2E/DX2 analytically ! ! A48 A(5,18,19) 106.9167 calculate D2E/DX2 analytically ! ! A49 A(17,19,18) 106.4485 calculate D2E/DX2 analytically ! ! A50 A(17,19,20) 108.3538 calculate D2E/DX2 analytically ! ! A51 A(17,19,21) 108.7199 calculate D2E/DX2 analytically ! ! A52 A(18,19,20) 108.3095 calculate D2E/DX2 analytically ! ! A53 A(18,19,21) 108.6294 calculate D2E/DX2 analytically ! ! A54 A(20,19,21) 115.976 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -66.355 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -92.4236 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,10) -168.1021 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,14) 28.3823 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,5) 103.0716 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,6) 77.0031 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,10) 1.3246 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,14) -162.191 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.6223 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,22) 169.9359 calculate D2E/DX2 analytically ! ! D11 D(23,1,4,3) -169.1882 calculate D2E/DX2 analytically ! ! D12 D(23,1,4,22) 0.1255 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,7) 57.8812 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,18) 173.5876 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) -179.7805 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,18) -64.074 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,7) -64.5453 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,18) 51.1611 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) -26.2419 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) -150.5441 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) 94.9597 calculate D2E/DX2 analytically ! ! D22 D(5,2,14,11) 68.7536 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,15) -55.5485 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,16) -170.0447 calculate D2E/DX2 analytically ! ! D25 D(6,2,14,11) 78.2386 calculate D2E/DX2 analytically ! ! D26 D(6,2,14,15) -46.0635 calculate D2E/DX2 analytically ! ! D27 D(6,2,14,16) -160.5598 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,11) 169.1977 calculate D2E/DX2 analytically ! ! D29 D(10,2,14,15) 44.8956 calculate D2E/DX2 analytically ! ! D30 D(10,2,14,16) -69.6006 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,1) 68.5687 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,22) -100.3458 calculate D2E/DX2 analytically ! ! D33 D(8,3,4,1) 95.0894 calculate D2E/DX2 analytically ! ! D34 D(8,3,4,22) -73.8251 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,1) 169.3575 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,22) 0.443 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) -30.3701 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,22) 160.7154 calculate D2E/DX2 analytically ! ! D39 D(4,3,7,5) -59.0196 calculate D2E/DX2 analytically ! ! D40 D(4,3,7,17) -174.6342 calculate D2E/DX2 analytically ! ! D41 D(9,3,7,5) 178.5899 calculate D2E/DX2 analytically ! ! D42 D(9,3,7,17) 62.9753 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,5) 63.2523 calculate D2E/DX2 analytically ! ! D44 D(11,3,7,17) -52.3623 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,12) 154.2963 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,13) -91.2205 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,14) 29.8244 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,12) 55.5726 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,13) 170.0559 calculate D2E/DX2 analytically ! ! D50 D(7,3,11,14) -68.8993 calculate D2E/DX2 analytically ! ! D51 D(8,3,11,12) 46.1943 calculate D2E/DX2 analytically ! ! D52 D(8,3,11,13) 160.6775 calculate D2E/DX2 analytically ! ! D53 D(8,3,11,14) -78.2776 calculate D2E/DX2 analytically ! ! D54 D(9,3,11,12) -44.1511 calculate D2E/DX2 analytically ! ! D55 D(9,3,11,13) 70.3321 calculate D2E/DX2 analytically ! ! D56 D(9,3,11,14) -168.623 calculate D2E/DX2 analytically ! ! D57 D(2,5,7,3) 0.5621 calculate D2E/DX2 analytically ! ! D58 D(2,5,7,8) -95.2884 calculate D2E/DX2 analytically ! ! D59 D(2,5,7,17) 111.1231 calculate D2E/DX2 analytically ! ! D60 D(6,5,7,3) 90.8433 calculate D2E/DX2 analytically ! ! D61 D(6,5,7,8) -5.0071 calculate D2E/DX2 analytically ! ! D62 D(6,5,7,17) -158.5957 calculate D2E/DX2 analytically ! ! D63 D(18,5,7,3) -109.8073 calculate D2E/DX2 analytically ! ! D64 D(18,5,7,8) 154.3423 calculate D2E/DX2 analytically ! ! D65 D(18,5,7,17) 0.7537 calculate D2E/DX2 analytically ! ! D66 D(2,5,18,19) -114.1729 calculate D2E/DX2 analytically ! ! D67 D(6,5,18,19) 164.1777 calculate D2E/DX2 analytically ! ! D68 D(7,5,18,19) -0.4192 calculate D2E/DX2 analytically ! ! D69 D(5,7,8,9) 126.8905 calculate D2E/DX2 analytically ! ! D70 D(9,7,8,3) -19.9086 calculate D2E/DX2 analytically ! ! D71 D(17,7,8,9) -79.8152 calculate D2E/DX2 analytically ! ! D72 D(3,7,17,19) 113.6797 calculate D2E/DX2 analytically ! ! D73 D(5,7,17,19) -0.7724 calculate D2E/DX2 analytically ! ! D74 D(8,7,17,19) -160.9463 calculate D2E/DX2 analytically ! ! D75 D(3,11,14,2) -2.0494 calculate D2E/DX2 analytically ! ! D76 D(3,11,14,15) 121.9655 calculate D2E/DX2 analytically ! ! D77 D(3,11,14,16) -122.1705 calculate D2E/DX2 analytically ! ! D78 D(12,11,14,2) -126.304 calculate D2E/DX2 analytically ! ! D79 D(12,11,14,15) -2.2891 calculate D2E/DX2 analytically ! ! D80 D(12,11,14,16) 113.5749 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,2) 117.7875 calculate D2E/DX2 analytically ! ! D82 D(13,11,14,15) -118.1977 calculate D2E/DX2 analytically ! ! D83 D(13,11,14,16) -2.3337 calculate D2E/DX2 analytically ! ! D84 D(7,17,19,18) 0.4973 calculate D2E/DX2 analytically ! ! D85 D(7,17,19,20) 116.7966 calculate D2E/DX2 analytically ! ! D86 D(7,17,19,21) -116.3573 calculate D2E/DX2 analytically ! ! D87 D(5,18,19,17) -0.0612 calculate D2E/DX2 analytically ! ! D88 D(5,18,19,20) -116.3901 calculate D2E/DX2 analytically ! ! D89 D(5,18,19,21) 116.8538 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 -2.053668 -0.641943 -0.737862 2 6 0 -1.218920 -1.365617 0.058323 3 6 0 -1.100534 1.368426 0.181344 4 6 0 -1.998457 0.793467 -0.670453 5 6 0 0.655149 -0.634535 -1.042490 6 1 0 0.261481 -1.357714 -1.725492 7 6 0 0.667352 0.734096 -0.964171 8 1 0 0.338653 1.529102 -1.603786 9 1 0 -0.894039 2.439500 0.150962 10 1 0 -1.082596 -2.437367 -0.087412 11 6 0 -0.682324 0.690182 1.459916 12 1 0 0.325943 1.036987 1.763358 13 1 0 -1.371309 1.037805 2.259420 14 6 0 -0.723082 -0.847321 1.380428 15 1 0 0.276139 -1.274337 1.603933 16 1 0 -1.399197 -1.240926 2.169332 17 8 0 1.728610 1.153774 -0.128731 18 8 0 1.691725 -1.172189 -0.252237 19 6 0 2.394981 -0.047689 0.345680 20 1 0 3.425528 -0.044194 -0.033600 21 1 0 2.284294 -0.104640 1.435801 22 1 0 -2.538110 1.369511 -1.415212 23 1 0 -2.632447 -1.100811 -1.533839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361770 0.000000 3 C 2.407278 2.739369 0.000000 4 C 1.438052 2.408409 1.364698 0.000000 5 C 2.725902 2.293121 2.931219 3.036318 0.000000 6 H 2.616803 2.318112 3.594850 3.293631 1.069792 7 C 3.057556 3.002051 2.200000 2.682598 1.370924 8 H 3.344617 3.683482 2.298644 2.621899 2.257554 9 H 3.410284 3.820084 1.091221 2.145667 3.643350 10 H 2.142338 1.090170 3.815313 3.408376 2.679951 11 C 2.912966 2.545331 1.506539 2.506261 3.131413 12 H 3.838939 3.326598 2.155796 3.374252 3.282552 13 H 3.502980 3.262589 2.121563 3.006189 4.219699 14 C 2.509939 1.504144 2.547510 2.919740 2.795591 15 H 3.363321 2.152311 3.301997 3.823929 2.748918 16 H 3.039554 2.122359 3.293936 3.544326 3.860550 17 O 4.230989 3.882042 2.854168 3.783426 2.277130 18 O 3.813786 2.933550 3.799925 4.201922 1.409986 19 C 4.617107 3.857433 3.775051 4.587196 2.301830 20 H 5.556517 4.829649 4.746255 5.525113 3.006886 21 H 4.881744 3.969889 3.898801 4.856424 3.012778 22 H 2.177024 3.375277 2.148399 1.085227 3.788407 23 H 1.085875 2.145498 3.374276 2.176159 3.356654 6 7 8 9 10 6 H 0.000000 7 C 2.262744 0.000000 8 H 2.890411 1.072000 0.000000 9 H 4.390346 2.567073 2.329698 0.000000 10 H 2.378129 3.726822 4.477970 4.886329 0.000000 11 C 3.902752 2.774843 3.336533 2.195062 3.512265 12 H 4.232118 2.765451 3.402940 2.460736 4.180965 13 H 4.927884 3.826214 4.253199 2.576457 4.203308 14 C 3.297970 3.151401 3.959823 3.513404 2.193639 15 H 3.330501 3.283597 4.260591 4.156083 2.461595 16 H 4.235699 4.241483 4.992955 4.227829 2.573830 17 O 3.318085 1.414340 2.061223 2.934213 4.560798 18 O 2.061674 2.278182 3.309752 4.460162 3.053637 19 C 3.249268 2.304691 3.242711 4.128157 4.241659 20 H 3.820867 3.013176 3.803885 4.986127 5.104249 21 H 3.956734 3.012946 3.961530 4.269105 4.370096 22 H 3.920681 3.298814 2.887351 2.510129 4.286478 23 H 2.911623 3.818387 3.968472 4.288872 2.506107 11 12 13 14 15 11 C 0.000000 12 H 1.108582 0.000000 13 H 1.111192 1.768260 0.000000 14 C 1.540096 2.190367 2.178652 0.000000 15 H 2.190600 2.317351 2.913717 1.109387 0.000000 16 H 2.178613 2.886141 2.280682 1.111047 1.768486 17 O 2.924264 2.358202 3.914871 3.506100 3.317758 18 O 3.469294 3.287620 4.535931 2.932989 2.336597 19 C 3.354964 2.732627 4.361839 3.381188 2.752700 20 H 4.432194 3.742384 5.425708 4.455946 3.756783 21 H 3.071343 2.290359 3.917520 3.098217 2.330053 22 H 3.488809 4.291466 3.869674 4.003033 4.901547 23 H 3.996649 4.918715 4.533537 3.493263 4.282009 16 17 18 19 20 16 H 0.000000 17 O 4.560577 0.000000 18 O 3.927152 2.329532 0.000000 19 C 4.375535 1.453489 1.454845 0.000000 20 H 5.437191 2.079353 2.079963 1.098131 0.000000 21 H 3.923942 2.083303 2.083332 1.097205 1.861507 22 H 4.578259 4.461667 5.069936 5.426286 6.282706 23 H 3.905639 5.106496 4.510661 5.469615 6.329788 21 22 23 21 H 0.000000 22 H 5.792838 0.000000 23 H 5.829705 2.474967 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 -2.053668 -0.641943 -0.737862 2 6 0 -1.218920 -1.365617 0.058323 3 6 0 -1.100534 1.368426 0.181344 4 6 0 -1.998457 0.793467 -0.670453 5 6 0 0.655149 -0.634535 -1.042490 6 1 0 0.261481 -1.357714 -1.725492 7 6 0 0.667352 0.734096 -0.964171 8 1 0 0.338653 1.529102 -1.603786 9 1 0 -0.894039 2.439500 0.150962 10 1 0 -1.082596 -2.437367 -0.087412 11 6 0 -0.682324 0.690182 1.459916 12 1 0 0.325943 1.036987 1.763358 13 1 0 -1.371309 1.037805 2.259420 14 6 0 -0.723082 -0.847321 1.380428 15 1 0 0.276139 -1.274337 1.603933 16 1 0 -1.399197 -1.240926 2.169332 17 8 0 1.728610 1.153774 -0.128731 18 8 0 1.691725 -1.172189 -0.252237 19 6 0 2.394981 -0.047689 0.345680 20 1 0 3.425528 -0.044194 -0.033600 21 1 0 2.284294 -0.104640 1.435801 22 1 0 -2.538110 1.369511 -1.415212 23 1 0 -2.632447 -1.100811 -1.533839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8982102 1.0804556 1.0038572 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.880870302848 -1.213095738268 -1.394357357363 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.303425383263 -2.580641627369 0.110214243748 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.079707546006 2.585950847019 0.342690242342 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -3.776536255689 1.499436035612 -1.266972808471 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.238051973206 -1.199097359728 -1.970020849772 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 0.494127075667 -2.565707511213 -3.260707577985 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 1.261112661273 1.387240404039 -1.822019388770 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.639961780275 2.889584104516 -3.030716569256 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.689488266412 4.609987320747 0.285276582973 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -2.045810639885 -4.605955646154 -0.165184994228 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -1.289405358409 1.304255325721 2.758841163518 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 0.615943231657 1.959621531975 3.332263440733 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -2.591398226620 1.961167774475 4.269684765665 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -1.366427220628 -1.601204262047 2.608630612667 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 0.521826703258 -2.408147819288 3.030993851998 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -2.644099508516 -2.345009738705 4.099443117805 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 3.266599748018 2.180316608834 -0.243266588312 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O18 Shell 18 SP 6 bf 45 - 48 3.196896587679 -2.215116446687 -0.476659104081 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 49 - 52 4.525858124827 -0.090119595274 0.653240276116 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 53 - 53 6.473309722814 -0.083515273562 -0.063495051565 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 4.316689993374 -0.197741359147 2.713270417823 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -4.796332480930 2.588001578079 -2.674363353473 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -4.974604225035 -2.080230437144 -2.898535895439 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 382.5086852853 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) = -0.115776241670E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17363 -1.08379 -1.06345 -0.97390 -0.95005 1 1 C 1S 0.04636 0.34915 -0.02536 0.09088 0.36808 2 1PX 0.02216 0.09062 -0.01053 0.00976 0.07020 3 1PY 0.00604 0.04724 0.01101 0.03193 -0.14222 4 1PZ 0.01326 0.08162 -0.00588 -0.03851 0.05233 5 2 C 1S 0.06685 0.35201 -0.05133 -0.05119 0.45333 6 1PX 0.01599 -0.02775 -0.01074 -0.01733 -0.07216 7 1PY 0.02278 0.11150 -0.00106 0.00010 0.00555 8 1PZ 0.00190 0.00624 0.00246 -0.11502 -0.06465 9 3 C 1S 0.07188 0.35865 0.03732 0.00483 -0.41424 10 1PX 0.01683 -0.03745 0.01500 -0.01482 -0.00985 11 1PY -0.02412 -0.10817 0.00500 0.01378 -0.02103 12 1PZ -0.00097 -0.00397 -0.00310 -0.11962 -0.04684 13 4 C 1S 0.04748 0.35114 0.00777 0.11941 -0.10709 14 1PX 0.02278 0.08859 0.00807 0.01928 -0.08470 15 1PY -0.00813 -0.06015 0.01327 -0.00976 -0.18462 16 1PZ 0.01288 0.07687 0.00316 -0.03306 -0.08271 17 5 C 1S 0.29910 0.07257 -0.15573 0.38566 0.02754 18 1PX 0.13194 -0.09425 -0.10797 -0.00937 -0.04342 19 1PY 0.06529 0.02324 0.12274 0.09817 -0.05932 20 1PZ 0.11326 -0.01129 -0.08029 -0.04102 -0.00888 21 6 H 1S 0.07158 0.05471 -0.06738 0.16206 0.05734 22 7 C 1S 0.29735 0.08478 0.15777 0.39399 -0.10968 23 1PX 0.12835 -0.09188 0.11588 -0.01529 0.04471 24 1PY -0.08145 -0.01160 0.10748 -0.08647 -0.04291 25 1PZ 0.10209 -0.00753 0.09151 -0.05401 -0.00306 26 8 H 1S 0.07210 0.05865 0.06674 0.17159 -0.08173 27 9 H 1S 0.02654 0.11592 0.02332 0.01122 -0.20269 28 10 H 1S 0.02386 0.11257 -0.02604 -0.01561 0.20670 29 11 C 1S 0.07756 0.32723 0.01699 -0.26934 -0.32399 30 1PX 0.01117 -0.03837 0.00613 -0.00302 0.01431 31 1PY -0.01071 -0.04275 0.01690 0.06010 -0.11192 32 1PZ -0.02317 -0.08170 -0.00781 -0.03580 0.05097 33 12 H 1S 0.04692 0.11453 0.01845 -0.12504 -0.14868 34 13 H 1S 0.02396 0.12722 0.00580 -0.12416 -0.14961 35 14 C 1S 0.07577 0.32418 -0.03298 -0.29291 0.10493 36 1PX 0.01123 -0.03665 -0.00298 -0.00225 -0.04635 37 1PY 0.01351 0.05473 0.01290 -0.04217 -0.14180 38 1PZ -0.02082 -0.07479 0.01233 -0.03120 -0.09772 39 15 H 1S 0.04625 0.11341 -0.02418 -0.13390 0.04366 40 16 H 1S 0.02338 0.12500 -0.01223 -0.13518 0.05137 41 17 O 1S 0.46529 -0.12658 0.62881 -0.07554 0.10377 42 1PX -0.05771 -0.03776 -0.05209 -0.17552 0.07681 43 1PY -0.20838 0.04913 -0.08905 0.06074 -0.03379 44 1PZ -0.04747 -0.00375 -0.04208 -0.15754 0.03311 45 18 O 1S 0.47368 -0.15450 -0.61945 -0.06424 -0.06488 46 1PX -0.05189 -0.03511 0.05138 -0.17183 -0.01755 47 1PY 0.21535 -0.05128 -0.08830 -0.03536 -0.00851 48 1PZ -0.02673 -0.00622 0.03454 -0.16085 -0.00546 49 19 C 1S 0.32903 -0.11650 0.00680 -0.36379 0.05473 50 1PX -0.15389 0.02341 0.00212 -0.02240 0.00710 51 1PY 0.00730 0.00268 0.24864 -0.00119 0.06004 52 1PZ -0.11545 0.03840 0.01158 -0.04165 -0.00223 53 20 H 1S 0.10088 -0.04638 0.00244 -0.16240 0.02767 54 21 H 1S 0.10568 -0.02822 0.00217 -0.18624 0.01770 55 22 H 1S 0.01226 0.10570 0.00420 0.05907 -0.04855 56 23 H 1S 0.01184 0.10487 -0.00953 0.04664 0.16166 6 7 8 9 10 O O O O O Eigenvalues -- -0.94748 -0.87561 -0.80716 -0.78951 -0.76242 1 1 C 1S 0.29189 -0.06308 0.02370 -0.28687 -0.20972 2 1PX -0.02417 0.01816 0.00326 -0.01044 0.15864 3 1PY 0.13342 -0.01214 0.00245 0.19412 -0.24143 4 1PZ -0.03430 -0.01235 -0.03221 0.01609 0.14882 5 2 C 1S -0.08260 -0.02574 -0.07698 -0.06027 0.35473 6 1PX -0.11073 0.03188 0.00830 0.17631 0.03054 7 1PY 0.04643 -0.00282 0.00961 -0.02825 -0.14480 8 1PZ -0.14297 -0.00901 -0.10347 0.24381 -0.01649 9 3 C 1S 0.19878 -0.03683 0.04760 0.05013 0.35880 10 1PX -0.13394 0.03459 -0.01905 -0.17736 0.03454 11 1PY -0.01482 -0.00133 -0.01682 0.00272 0.14316 12 1PZ -0.14762 -0.01386 0.10764 -0.24467 -0.00025 13 4 C 1S 0.44416 -0.06774 -0.00592 0.29818 -0.20495 14 1PX 0.01944 0.01838 -0.01478 0.02174 0.17619 15 1PY -0.02617 0.00847 -0.01887 0.18378 0.21622 16 1PZ 0.00150 -0.01382 0.02406 -0.00465 0.17120 17 5 C 1S -0.21553 0.24572 0.33822 0.09540 -0.01667 18 1PX 0.00489 -0.11327 0.01163 0.01328 -0.04977 19 1PY -0.02592 0.22557 -0.23304 -0.07107 -0.08364 20 1PZ 0.00015 -0.09695 -0.03975 0.00496 0.00793 21 6 H 1S -0.08986 0.09190 0.25476 0.05809 0.04174 22 7 C 1S -0.16830 0.24489 -0.33111 -0.09818 -0.04386 23 1PX -0.02572 -0.11688 -0.02093 -0.01950 -0.05620 24 1PY 0.06133 -0.21111 -0.24160 -0.06557 0.06405 25 1PZ 0.00390 -0.12194 0.01661 -0.01448 0.01993 26 8 H 1S -0.04306 0.09134 -0.25451 -0.05628 0.01953 27 9 H 1S 0.07247 -0.01505 0.00357 0.00568 0.25219 28 10 H 1S -0.05993 -0.00834 -0.02817 -0.01450 0.25169 29 11 C 1S -0.21999 -0.02436 0.17200 -0.32049 -0.14885 30 1PX -0.03838 0.02502 -0.00900 -0.02954 -0.04116 31 1PY 0.10087 -0.00570 0.08520 -0.17528 0.16599 32 1PZ -0.06450 0.00158 0.01655 -0.03588 -0.17577 33 12 H 1S -0.10638 0.00693 0.09090 -0.19369 -0.08500 34 13 H 1S -0.09542 -0.01972 0.10124 -0.17801 -0.09653 35 14 C 1S -0.36412 -0.01444 -0.16040 0.32381 -0.14990 36 1PX -0.02177 0.02330 0.01631 0.02075 -0.05229 37 1PY -0.00854 -0.00166 0.09738 -0.17606 -0.14393 38 1PZ -0.02212 -0.00017 0.00345 0.02088 -0.19106 39 15 H 1S -0.17088 0.01071 -0.08469 0.19436 -0.08355 40 16 H 1S -0.16453 -0.01397 -0.09479 0.18089 -0.09916 41 17 O 1S 0.02614 -0.37599 0.10851 0.05145 0.03297 42 1PX 0.11153 0.10040 0.28160 0.11813 0.02986 43 1PY -0.04269 -0.17313 -0.07973 -0.02749 0.02596 44 1PZ 0.07511 0.06646 0.23789 0.06658 0.03990 45 18 O 1S 0.08201 -0.37135 -0.11645 -0.04546 0.02651 46 1PX 0.14515 0.10545 -0.28611 -0.11493 0.00151 47 1PY 0.04304 0.16297 -0.04210 -0.01947 -0.03476 48 1PZ 0.09347 0.08608 -0.24679 -0.06839 0.00955 49 19 C 1S 0.25239 0.44647 0.00040 0.00074 0.04473 50 1PX 0.02829 0.10189 0.00413 0.00262 0.02921 51 1PY -0.02051 -0.00785 0.27544 0.10091 0.01269 52 1PZ -0.00140 0.07860 0.01545 0.00418 0.01558 53 20 H 1S 0.12403 0.23697 -0.00013 0.00109 0.03442 54 21 H 1S 0.10145 0.23826 0.00098 -0.00087 0.02193 55 22 H 1S 0.19283 -0.02907 -0.01352 0.18712 -0.14884 56 23 H 1S 0.12570 -0.02706 0.02267 -0.18070 -0.15168 11 12 13 14 15 O O O O O Eigenvalues -- -0.65848 -0.64620 -0.62658 -0.59679 -0.57512 1 1 C 1S -0.02073 0.02555 -0.03306 -0.23028 -0.01507 2 1PX 0.06405 -0.03428 0.19497 0.13066 0.02964 3 1PY 0.04221 -0.01598 0.17587 0.11045 -0.06514 4 1PZ 0.15435 -0.12229 0.19411 0.11721 -0.03713 5 2 C 1S 0.04396 -0.01098 -0.05615 0.21378 -0.01111 6 1PX -0.04544 0.08382 0.02940 0.12656 -0.01633 7 1PY 0.12179 -0.08027 0.31046 -0.18581 -0.02604 8 1PZ 0.06080 -0.05792 0.01201 -0.00441 -0.05767 9 3 C 1S 0.04135 -0.00064 -0.04771 -0.21536 -0.00577 10 1PX -0.06223 0.10138 0.01454 -0.14171 -0.00878 11 1PY -0.13218 0.08343 -0.30261 -0.17324 0.03000 12 1PZ 0.04789 -0.04907 -0.01838 -0.01345 -0.05771 13 4 C 1S -0.01026 0.01490 -0.04487 0.22995 -0.02462 14 1PX 0.05934 -0.02846 0.18428 -0.12038 0.04386 15 1PY -0.05578 0.02360 -0.21445 0.13282 0.05903 16 1PZ 0.14889 -0.11683 0.17792 -0.10571 -0.02580 17 5 C 1S -0.08228 -0.00750 0.03635 0.04636 0.01737 18 1PX 0.11556 -0.09357 -0.14716 -0.10857 -0.23835 19 1PY 0.26032 -0.00181 -0.07133 -0.02297 0.21116 20 1PZ 0.21080 0.18048 -0.02740 -0.07821 -0.19451 21 6 H 1S -0.26949 -0.04399 0.08793 0.10529 0.05762 22 7 C 1S -0.08164 -0.00752 0.03763 -0.03831 0.02769 23 1PX 0.10555 -0.09450 -0.13509 0.09570 -0.25545 24 1PY -0.28333 -0.01725 0.07495 -0.03995 -0.17567 25 1PZ 0.18519 0.18430 -0.01368 0.05764 -0.23069 26 8 H 1S -0.27003 -0.05239 0.07865 -0.09253 0.07503 27 9 H 1S -0.07878 0.06645 -0.21315 -0.24516 0.01537 28 10 H 1S -0.07018 0.05774 -0.22402 0.24637 0.01415 29 11 C 1S -0.02642 -0.04178 -0.02324 0.16874 0.00749 30 1PX -0.07991 0.21867 -0.00996 0.01181 -0.01938 31 1PY -0.02298 0.04420 -0.13767 0.05847 -0.01717 32 1PZ -0.11763 -0.01732 -0.17717 0.18063 0.07878 33 12 H 1S -0.08791 0.14210 -0.06805 0.13166 -0.00115 34 13 H 1S -0.04018 -0.10435 -0.12247 0.17444 0.04757 35 14 C 1S -0.02754 -0.02974 -0.01551 -0.17198 0.00843 36 1PX -0.07830 0.21339 -0.00088 -0.01995 -0.01735 37 1PY 0.03895 -0.05955 0.15226 0.07033 0.00912 38 1PZ -0.11303 -0.01615 -0.15724 -0.17067 0.08458 39 15 H 1S -0.08613 0.14973 -0.05807 -0.13132 -0.00065 40 16 H 1S -0.04338 -0.08990 -0.11924 -0.17141 0.05086 41 17 O 1S -0.15090 -0.02722 0.11191 0.03358 0.15404 42 1PX -0.04906 -0.24162 -0.02300 -0.13168 0.34012 43 1PY -0.29451 -0.02412 0.17100 0.05620 -0.01725 44 1PZ 0.00709 0.25884 0.11300 -0.09066 0.29187 45 18 O 1S -0.15190 -0.02652 0.11108 -0.01823 0.16249 46 1PX -0.03664 -0.24336 -0.01850 0.13313 0.31579 47 1PY 0.29612 0.00267 -0.18216 0.02670 -0.03504 48 1PZ 0.03984 0.25788 0.10744 0.12031 0.28288 49 19 C 1S -0.10346 -0.01200 0.02479 -0.00268 -0.14240 50 1PX -0.25859 -0.30917 0.03004 -0.01603 -0.30577 51 1PY 0.01081 -0.01472 -0.01747 -0.15560 0.02612 52 1PZ -0.16189 0.39357 0.20530 0.01053 -0.15367 53 20 H 1S -0.17924 -0.27775 -0.01080 -0.01440 -0.24549 54 21 H 1S -0.15447 0.27644 0.14545 0.01273 -0.16871 55 22 H 1S -0.10774 0.07494 -0.23505 0.25229 0.00573 56 23 H 1S -0.11527 0.08531 -0.22493 -0.25199 0.01858 16 17 18 19 20 O O O O O Eigenvalues -- -0.57119 -0.55799 -0.52810 -0.50830 -0.50233 1 1 C 1S -0.05601 -0.00533 0.00028 0.01934 0.00053 2 1PX 0.03960 0.03477 -0.21796 0.17424 -0.00363 3 1PY 0.01750 0.11350 0.30016 0.02215 0.11898 4 1PZ 0.09932 -0.11330 -0.08645 0.25710 -0.02467 5 2 C 1S 0.11868 0.02452 0.01946 0.07787 -0.01866 6 1PX -0.03055 0.20682 0.16126 -0.11835 0.06756 7 1PY -0.05176 -0.00090 -0.06847 0.40310 -0.04125 8 1PZ 0.04110 0.00830 0.35659 0.07876 0.02021 9 3 C 1S -0.12293 0.01094 0.01943 -0.07791 -0.00007 10 1PX 0.01224 0.19996 0.16256 0.16748 0.01801 11 1PY -0.06047 -0.03846 0.01733 0.39422 -0.05778 12 1PZ -0.05780 0.01324 0.35744 -0.02198 0.03455 13 4 C 1S 0.05599 0.00771 -0.00380 -0.01965 0.00341 14 1PX -0.02896 0.01786 -0.23540 -0.18076 0.02922 15 1PY 0.03125 -0.09860 -0.27644 0.02924 -0.12675 16 1PZ -0.07928 -0.13144 -0.10638 -0.25750 0.03486 17 5 C 1S -0.18592 -0.04728 0.02942 0.03539 -0.05912 18 1PX 0.20162 -0.04848 -0.03182 0.01300 0.01747 19 1PY 0.10309 0.02122 0.07390 -0.05914 -0.40237 20 1PZ 0.23727 0.04102 -0.02509 -0.04825 -0.16567 21 6 H 1S -0.30775 -0.03577 -0.00815 0.05286 0.24380 22 7 C 1S 0.18775 -0.03115 0.03705 -0.04891 -0.04799 23 1PX -0.17695 -0.06313 -0.03790 -0.01527 0.04258 24 1PY 0.14329 -0.01503 -0.06531 0.04106 0.42003 25 1PZ -0.22309 0.02739 -0.03760 0.00909 -0.13627 26 8 H 1S 0.30700 -0.01846 0.00216 0.01075 0.25202 27 9 H 1S -0.09646 0.00650 0.04158 0.27617 -0.03352 28 10 H 1S 0.08528 0.03180 0.04306 -0.27552 0.03228 29 11 C 1S 0.07045 0.03724 -0.00734 -0.03518 0.00841 30 1PX 0.04052 0.37888 -0.19083 0.17514 -0.03374 31 1PY 0.01273 -0.00956 0.28642 0.00049 0.01946 32 1PZ 0.10544 -0.21569 -0.20801 0.11374 -0.03662 33 12 H 1S 0.08407 0.19602 -0.10156 0.12529 -0.02332 34 13 H 1S 0.07134 -0.25827 0.03793 -0.03657 0.00311 35 14 C 1S -0.07240 0.02259 -0.00782 0.03792 -0.00175 36 1PX -0.05849 0.37621 -0.21018 -0.17824 0.02231 37 1PY 0.03873 0.01731 -0.25330 0.02560 -0.01871 38 1PZ -0.08884 -0.23248 -0.23240 -0.12753 -0.01809 39 15 H 1S -0.09296 0.19095 -0.10027 -0.12896 0.01563 40 16 H 1S -0.06314 -0.27034 0.03372 0.02438 -0.01689 41 17 O 1S -0.08745 -0.00246 0.03967 0.00890 -0.13934 42 1PX 0.25660 0.13121 0.03208 -0.05278 0.01041 43 1PY -0.13023 -0.02690 0.05706 0.04202 -0.32349 44 1PZ 0.16375 -0.04881 0.07123 0.08220 -0.07524 45 18 O 1S 0.08185 0.00528 0.04674 -0.04375 -0.12968 46 1PX -0.28965 0.11556 0.02438 0.06582 -0.00231 47 1PY -0.11244 0.01527 -0.07639 0.13351 0.29606 48 1PZ -0.18234 -0.05667 0.05512 -0.07393 -0.00787 49 19 C 1S 0.00446 -0.04285 -0.00685 0.00771 0.07213 50 1PX 0.00435 0.13365 -0.00008 -0.05081 -0.36274 51 1PY 0.33539 0.02701 0.00441 -0.04599 0.01956 52 1PZ 0.04541 -0.32060 0.06615 -0.02675 -0.12409 53 20 H 1S -0.00490 0.14704 -0.02051 -0.02622 -0.19682 54 21 H 1S 0.02182 -0.24459 0.03255 -0.01040 -0.02894 55 22 H 1S 0.08952 0.02499 0.03341 0.19743 -0.07539 56 23 H 1S -0.10062 0.00929 0.04248 -0.20383 -0.02099 21 22 23 24 25 O O O O O Eigenvalues -- -0.48883 -0.48846 -0.47582 -0.46227 -0.43278 1 1 C 1S -0.06051 0.00680 -0.03341 -0.02268 0.03688 2 1PX -0.14109 -0.02285 -0.09187 0.14811 -0.07027 3 1PY -0.27202 -0.00647 0.01092 0.10412 0.01692 4 1PZ -0.19757 -0.03200 -0.02895 -0.15123 -0.13537 5 2 C 1S 0.01075 0.00297 -0.01174 -0.02109 0.03640 6 1PX 0.05191 0.03315 -0.08540 0.15960 0.18755 7 1PY 0.05036 -0.01948 -0.19104 -0.01687 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0.20657 0.02267 0.02995 0.13937 0.08838 35 14 C 1S -0.07909 -0.02333 -0.02915 -0.16866 -0.03892 36 1PX 0.23578 0.01810 0.02538 -0.07210 0.13573 37 1PY 0.03664 0.02078 -0.00380 0.03853 0.03025 38 1PZ 0.01137 0.00423 0.02290 -0.01725 -0.11627 39 15 H 1S -0.15354 0.01070 -0.01167 0.20640 -0.07658 40 16 H 1S 0.20849 0.03084 0.01866 0.08857 0.18373 41 17 O 1S 0.00031 -0.02093 0.01451 0.00297 -0.00036 42 1PX 0.00775 -0.02881 -0.05075 0.01053 0.00898 43 1PY -0.00942 0.07900 0.00048 -0.01392 -0.00725 44 1PZ 0.02333 -0.04325 -0.03503 0.00455 0.00084 45 18 O 1S -0.00162 0.01876 -0.01838 -0.00107 0.00243 46 1PX 0.00944 -0.04356 -0.04240 0.00772 0.01048 47 1PY 0.00219 0.02001 -0.07362 0.00476 0.01145 48 1PZ 0.02161 -0.02293 -0.05526 -0.00004 0.00592 49 19 C 1S -0.03221 0.04116 0.04980 0.00075 0.00247 50 1PX 0.00766 -0.01678 -0.02328 0.00899 0.01018 51 1PY -0.00051 0.04276 -0.03357 -0.00432 -0.00028 52 1PZ -0.03219 -0.00795 -0.01556 0.01566 0.01797 53 20 H 1S 0.00343 -0.01201 -0.01372 -0.00322 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16 1PZ -0.02364 0.08327 -0.16039 0.06085 -0.31320 17 5 C 1S 0.00713 -0.01534 0.00596 0.00745 0.00422 18 1PX -0.00842 0.00101 -0.01474 0.00943 -0.00421 19 1PY -0.01228 0.01035 -0.02424 0.00480 0.00033 20 1PZ -0.00865 -0.00136 -0.00976 0.00649 0.00449 21 6 H 1S -0.02381 0.01599 -0.03361 0.00457 -0.00157 22 7 C 1S 0.00107 -0.01663 -0.00513 -0.00814 -0.00141 23 1PX 0.00534 0.00475 0.01421 -0.01018 0.00585 24 1PY -0.00466 -0.01688 -0.02563 0.00532 0.00324 25 1PZ 0.00337 0.00083 0.00889 -0.00607 -0.00415 26 8 H 1S 0.00933 0.02536 0.03432 -0.00341 -0.00173 27 9 H 1S -0.10759 -0.31756 -0.31722 0.07507 0.17390 28 10 H 1S 0.15744 -0.25506 0.36830 -0.08044 -0.17986 29 11 C 1S -0.09163 -0.20277 -0.00205 -0.40088 -0.07547 30 1PX 0.41127 -0.04411 -0.06332 -0.12413 0.09064 31 1PY -0.02568 -0.13158 -0.09456 -0.04297 0.06495 32 1PZ -0.16300 -0.11240 0.02955 -0.20316 0.07403 33 12 H 1S -0.24910 0.22536 0.07395 0.40298 -0.05032 34 13 H 1S 0.41615 0.19290 -0.02465 0.30650 0.03684 35 14 C 1S 0.08413 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1 C -0.195581 2 C -0.097228 3 C -0.081919 4 C -0.210466 5 C -0.003919 6 H 0.187722 7 C -0.000644 8 H 0.186193 9 H 0.130938 10 H 0.130937 11 C -0.258209 12 H 0.143627 13 H 0.138617 14 C -0.256307 15 H 0.144862 16 H 0.138260 17 O -0.422581 18 O -0.416891 19 C 0.206390 20 H 0.127885 21 H 0.124899 22 H 0.142211 23 H 0.141204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054377 2 C 0.033709 3 C 0.049019 4 C -0.068255 5 C 0.183803 7 C 0.185549 11 C 0.024035 14 C 0.026815 17 O -0.422581 18 O -0.416891 19 C 0.459174 APT charges: 1 1 C -0.195581 2 C -0.097228 3 C -0.081919 4 C -0.210466 5 C -0.003919 6 H 0.187722 7 C -0.000644 8 H 0.186193 9 H 0.130938 10 H 0.130937 11 C -0.258209 12 H 0.143627 13 H 0.138617 14 C -0.256307 15 H 0.144862 16 H 0.138260 17 O -0.422581 18 O -0.416891 19 C 0.206390 20 H 0.127885 21 H 0.124899 22 H 0.142211 23 H 0.141204 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.054377 2 C 0.033709 3 C 0.049019 4 C -0.068255 5 C 0.183803 7 C 0.185549 11 C 0.024035 14 C 0.026815 17 O -0.422581 18 O -0.416891 19 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= 3.825086852853D+02 E-N=-6.886766439256D+02 KE=-3.754552934440D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173628 -1.026210 2 O -1.083792 -1.116269 3 O -1.063451 -0.868574 4 O -0.973898 -0.968399 5 O -0.950050 -0.987200 6 O -0.947479 -0.971651 7 O -0.875606 -0.803124 8 O -0.807165 -0.745717 9 O -0.789512 -0.811162 10 O -0.762424 -0.792222 11 O -0.658475 -0.624027 12 O -0.646203 -0.609389 13 O -0.626579 -0.626870 14 O -0.596790 -0.641371 15 O -0.575116 -0.470631 16 O -0.571192 -0.538814 17 O -0.557994 -0.581490 18 O -0.528100 -0.501638 19 O -0.508297 -0.529451 20 O -0.502334 -0.455328 21 O -0.488828 -0.517493 22 O -0.488461 -0.336623 23 O -0.475819 -0.415225 24 O -0.462268 -0.463779 25 O -0.432776 -0.422503 26 O -0.426281 -0.432646 27 O -0.422182 -0.444990 28 O -0.395806 -0.402805 29 O -0.314353 -0.368629 30 O -0.304318 -0.298532 31 V 0.014729 -0.298492 32 V 0.023099 -0.280175 33 V 0.057526 -0.187320 34 V 0.077408 -0.151497 35 V 0.083067 -0.259893 36 V 0.106738 -0.134017 37 V 0.150156 -0.219384 38 V 0.153155 -0.230315 39 V 0.158376 -0.113596 40 V 0.170495 -0.206125 41 V 0.176450 -0.223057 42 V 0.176786 -0.271549 43 V 0.182928 -0.195700 44 V 0.184139 -0.245715 45 V 0.199411 -0.262317 46 V 0.205442 -0.234937 47 V 0.208430 -0.242115 48 V 0.209459 -0.246805 49 V 0.216971 -0.264471 50 V 0.217205 -0.265112 51 V 0.223193 -0.253124 52 V 0.230456 -0.266075 53 V 0.233602 -0.246756 54 V 0.237784 -0.270051 55 V 0.239913 -0.203869 56 V 0.241358 -0.243191 Total kinetic energy from orbitals=-3.754552934440D+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 1.053 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 -0.000051574 -0.000011959 -0.000026779 2 6 -0.018213110 -0.007138479 0.010763139 3 6 -0.020982708 0.007513933 0.013576247 4 6 0.000018555 0.000072574 0.000027858 5 6 0.018245201 0.007138294 -0.010735240 6 1 0.000009669 -0.000013280 0.000010072 7 6 0.020938885 -0.007552379 -0.013596157 8 1 0.000010629 0.000003223 -0.000004280 9 1 0.000000429 -0.000010041 0.000000768 10 1 0.000010517 -0.000001631 0.000002184 11 6 -0.000029918 0.000012271 -0.000000900 12 1 0.000009844 -0.000003194 -0.000008568 13 1 0.000000531 -0.000004433 -0.000018603 14 6 -0.000032209 -0.000018508 0.000009680 15 1 0.000012824 0.000000349 -0.000007201 16 1 0.000008105 0.000009603 -0.000021689 17 8 0.000020100 -0.000004580 0.000015285 18 8 0.000030444 0.000008464 -0.000000303 19 6 -0.000071259 0.000003155 -0.000021547 20 1 0.000027230 -0.000002529 0.000015062 21 1 0.000022928 0.000000563 0.000002286 22 1 0.000008542 -0.000012495 0.000015872 23 1 0.000006343 0.000011080 0.000002811 ------------------------------------------------------------------- Cartesian Forces: Max 0.020982708 RMS 0.005847099 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015627746 RMS 0.002076345 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 0.16549 0.15944 -0.15866 -0.15182 RFO step: Lambda0=1.690658103D-02 Lambda=-5.22301257D-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)= 0.03282657 RMS(Int)= 0.00159534 Iteration 2 RMS(Cart)= 0.00153055 RMS(Int)= 0.00084803 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 2.71752 0.00106 0.00000 -0.02695 -0.02660 2.69092 R3 2.05201 -0.00001 0.00000 -0.00040 -0.00040 2.05161 R4 4.33337 0.01563 0.00000 -0.15153 -0.15199 4.18138 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 2.57891 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 0.00046 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 0.02521 4.42770 R20 2.09492 0.00001 0.00000 -0.00160 -0.00160 2.09332 R21 2.09985 -0.00002 0.00000 -0.00133 -0.00133 2.09852 R22 2.91036 0.00144 0.00000 0.00232 0.00271 2.91307 R23 2.09644 0.00001 0.00000 -0.00177 -0.00177 2.09467 R24 2.09957 -0.00002 0.00000 -0.00105 -0.00105 2.09852 R25 2.74670 -0.00051 0.00000 -0.00433 -0.00497 2.74172 R26 2.74926 -0.00054 0.00000 -0.00196 -0.00266 2.74660 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 -0.00904 -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 -0.01395 1.70444 A9 1.61350 0.00061 0.00000 0.05427 0.05614 1.66964 A10 1.39044 0.00027 0.00000 -0.01505 -0.01481 1.37564 A11 2.05408 -0.00090 0.00000 0.05907 0.05848 2.11256 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 -0.02005 -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 -0.00866 -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 1.91917 -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 1.86662 0.00036 0.00000 0.00605 0.00671 1.87333 A48 1.86605 0.00024 0.00000 0.00496 0.00542 1.87147 A49 1.85788 -0.00057 0.00000 0.00074 0.00011 1.85799 A50 1.89113 0.00040 0.00000 0.00069 0.00088 1.89201 A51 1.89752 -0.00013 0.00000 0.00086 0.00095 1.89847 A52 1.89036 0.00039 0.00000 -0.00009 0.00006 1.89042 A53 1.89594 -0.00012 0.00000 -0.00071 -0.00057 1.89537 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 -1.61310 0.00074 0.00000 0.01498 0.01591 -1.59718 D3 -2.93393 -0.00004 0.00000 0.01161 0.01158 -2.92235 D4 0.49537 -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 0.08876 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 0.01935 -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 3.02968 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 -0.45801 0.00002 0.00000 -0.09937 -0.09859 -0.55660 D20 -2.62749 0.00002 0.00000 -0.09927 -0.09872 -2.72621 D21 1.65736 0.00007 0.00000 -0.10568 -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 0.77007 D30 -1.21476 0.00007 0.00000 -0.02011 -0.02006 -1.23482 D31 1.19675 0.00049 0.00000 -0.02715 -0.02628 1.17047 D32 -1.75137 0.00072 0.00000 -0.01365 -0.01296 -1.76432 D33 1.65962 -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 0.00784 -1.02224 D40 -3.04794 -0.00043 0.00000 0.01300 0.01290 -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 1.09846 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 0.10453 -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 0.99665 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 0.00216 0.00201 -0.76857 D55 1.22753 0.00094 0.00000 0.00928 0.00925 1.23678 D56 -2.94303 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 1.58552 -0.00488 0.00000 0.13325 0.13256 1.71807 D61 -0.08739 -0.00043 0.00000 -0.01144 -0.01162 -0.09901 D62 -2.76802 -0.00326 0.00000 0.13815 0.13729 -2.63072 D63 -1.91650 -0.00160 0.00000 0.00005 0.00024 -1.91626 D64 2.69378 0.00286 0.00000 -0.14465 -0.14393 2.54985 D65 0.01315 0.00002 0.00000 0.00495 0.00498 0.01813 D66 -1.99269 -0.00035 0.00000 0.01854 0.01905 -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 -2.12654 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 1.98226 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 -2.06849 D83 -0.04073 0.00003 0.00000 0.00089 0.00089 -0.03984 D84 0.00868 -0.00059 0.00000 0.02769 0.02766 0.03634 D85 2.03848 -0.00023 0.00000 0.02831 0.02823 2.06671 D86 -2.03082 -0.00008 0.00000 0.02770 0.02780 -2.00302 D87 -0.00107 0.00060 0.00000 -0.02471 -0.02460 -0.02567 D88 -2.03139 0.00023 0.00000 -0.02585 -0.02571 -2.05710 D89 2.03948 0.00009 0.00000 -0.02367 -0.02372 2.01577 Item Value Threshold Converged? Maximum Force 0.015628 0.000450 NO RMS Force 0.002076 0.000300 NO Maximum Displacement 0.132631 0.001800 NO RMS Displacement 0.033248 0.001200 NO Predicted change in Energy= 6.961258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.054568 -0.636504 -0.715797 2 6 0 -1.160712 -1.351563 0.044297 3 6 0 -1.047752 1.354445 0.163706 4 6 0 -2.004673 0.785003 -0.648454 5 6 0 0.628479 -0.640934 -1.046483 6 1 0 0.309789 -1.341311 -1.789575 7 6 0 0.635623 0.740176 -0.960314 8 1 0 0.390201 1.521097 -1.653385 9 1 0 -0.841755 2.424224 0.123259 10 1 0 -1.012411 -2.419122 -0.113522 11 6 0 -0.684715 0.693863 1.471183 12 1 0 0.307565 1.045601 1.815765 13 1 0 -1.411901 1.043155 2.234320 14 6 0 -0.723005 -0.845238 1.393642 15 1 0 0.262265 -1.277045 1.660937 16 1 0 -1.438358 -1.234794 2.148428 17 8 0 1.715217 1.148919 -0.137557 18 8 0 1.678583 -1.173371 -0.270714 19 6 0 2.374662 -0.052434 0.338754 20 1 0 3.409737 -0.048386 -0.028009 21 1 0 2.252122 -0.114569 1.427708 22 1 0 -2.572434 1.373883 -1.360835 23 1 0 -2.656788 -1.111528 -1.484141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374057 0.000000 3 C 2.398141 2.710995 0.000000 4 C 1.423975 2.399393 1.378247 0.000000 5 C 2.703353 2.212691 2.873299 3.020797 0.000000 6 H 2.690713 2.350652 3.595180 3.343666 1.069708 7 C 3.031858 2.934524 2.115301 2.659027 1.383813 8 H 3.392818 3.679624 2.323210 2.699471 2.258204 9 H 3.397497 3.790057 1.090183 2.152897 3.595147 10 H 2.150943 1.089304 3.783902 3.396639 2.593239 11 C 2.903318 2.538965 1.509191 2.498691 3.137643 12 H 3.849410 3.322699 2.159066 3.389208 3.337641 13 H 3.455064 3.254837 2.125311 2.954388 4.214614 14 C 2.503271 1.506215 2.541025 2.910415 2.796867 15 H 3.380366 2.154980 3.298876 3.837230 2.805151 16 H 2.990226 2.125579 3.285704 3.496118 3.851227 17 O 4.211102 3.815291 2.786934 3.772404 2.282700 18 O 3.797729 2.862269 3.743191 4.188591 1.409974 19 C 4.590348 3.778003 3.704439 4.566667 2.305291 20 H 5.538733 4.753157 4.676955 5.513196 3.020563 21 H 4.838864 3.884766 3.826861 4.820786 3.005810 22 H 2.173917 3.375709 2.156214 1.084720 3.795280 23 H 1.085665 2.152205 3.374228 2.172661 3.347534 6 7 8 9 10 6 H 0.000000 7 C 2.264161 0.000000 8 H 2.866774 1.072575 0.000000 9 H 4.377698 2.488533 2.343037 0.000000 10 H 2.391452 3.662545 4.456885 4.852133 0.000000 11 C 3.970329 2.767240 3.406271 2.199024 3.508469 12 H 4.323867 2.812032 3.502559 2.467005 4.179569 13 H 4.984137 3.806552 4.311641 2.586309 4.202299 14 C 3.383138 3.146509 4.015364 3.509609 2.198275 15 H 3.451437 3.328593 4.339435 4.157248 2.465328 16 H 4.309899 4.226841 5.039082 4.224412 2.588529 17 O 3.302367 1.417577 2.047417 2.869240 4.491264 18 O 2.051521 2.285821 3.291180 4.410217 2.969521 19 C 3.233371 2.310858 3.222220 4.065171 4.156685 20 H 3.792683 3.030963 3.771303 4.920556 5.018276 21 H 3.953284 3.007708 3.954147 4.209410 4.282935 22 H 3.982877 3.294485 2.980683 2.510180 4.286764 23 H 2.991099 3.813550 4.030323 4.287146 2.508461 11 12 13 14 15 11 C 0.000000 12 H 1.107735 0.000000 13 H 1.110487 1.769677 0.000000 14 C 1.541529 2.194433 2.178840 0.000000 15 H 2.194826 2.328242 2.918035 1.108450 0.000000 16 H 2.178614 2.891214 2.279721 1.110489 1.769620 17 O 2.924858 2.409902 3.926303 3.502308 3.351261 18 O 3.479360 3.340198 4.554039 2.940302 2.397494 19 C 3.346512 2.767694 4.373961 3.367026 2.776699 20 H 4.423014 3.770912 5.436707 4.442479 3.777396 21 H 3.046385 2.297364 3.926322 3.063726 2.316306 22 H 3.470768 4.300343 3.792276 3.991495 4.918744 23 H 3.985279 4.932542 4.474299 3.477364 4.294157 16 17 18 19 20 16 H 0.000000 17 O 4.566493 0.000000 18 O 3.946054 2.326393 0.000000 19 C 4.383151 1.450858 1.453436 0.000000 20 H 5.445041 2.077725 2.078795 1.098141 0.000000 21 H 3.923517 2.081999 2.081981 1.097587 1.861065 22 H 4.517327 4.464412 5.074250 5.421876 6.291713 23 H 3.833448 5.102679 4.502408 5.455283 6.328769 21 22 23 21 H 0.000000 22 H 5.767824 0.000000 23 H 5.793978 2.489897 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 -2.045639 -0.650529 -0.725107 2 6 0 -1.155719 -1.354254 0.050036 3 6 0 -1.052647 1.353259 0.140852 4 6 0 -2.000975 0.771787 -0.672862 5 6 0 0.640039 -0.649490 -1.033737 6 1 0 0.329778 -1.358981 -1.771733 7 6 0 0.641930 0.732491 -0.962577 8 1 0 0.399652 1.504995 -1.666109 9 1 0 -0.849845 2.423225 0.090431 10 1 0 -1.002614 -2.422960 -0.094913 11 6 0 -0.698209 0.708168 1.458384 12 1 0 0.290041 1.066984 1.807226 13 1 0 -1.432793 1.063280 2.211685 14 6 0 -0.730796 -0.831806 1.397320 15 1 0 0.253657 -1.257349 1.677368 16 1 0 -1.451050 -1.215544 2.150423 17 8 0 1.713368 1.153805 -0.135511 18 8 0 1.685470 -1.169907 -0.243632 19 6 0 2.372820 -0.040061 0.359258 20 1 0 3.410859 -0.036506 0.000963 21 1 0 2.241530 -0.090762 1.447783 22 1 0 -2.564791 1.350962 -1.396247 23 1 0 -2.639951 -1.135914 -1.493132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9047874 1.0937626 1.0184754 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 383.2898662135 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\exo_TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005325 0.001979 -0.001591 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) = -0.545380867061E-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 -0.001407838 0.006131418 -0.003321412 2 6 -0.006766049 -0.005678006 0.007917637 3 6 -0.007926578 0.005440770 0.009456640 4 6 -0.001829418 -0.005894403 -0.004103113 5 6 0.007766240 -0.002297632 -0.004472081 6 1 -0.001259757 -0.000222992 -0.000944834 7 6 0.010619441 0.001992291 -0.004670929 8 1 -0.001484154 0.000109580 -0.001395398 9 1 -0.000077522 0.000672795 0.000323248 10 1 0.000055227 -0.000164932 0.000064794 11 6 0.000961480 -0.000585967 -0.000150608 12 1 0.000102101 -0.000266461 -0.000230082 13 1 0.000169013 0.000106106 0.000153840 14 6 0.000913583 0.000445505 -0.000169940 15 1 0.000119860 0.000316057 -0.000178517 16 1 0.000145859 -0.000159611 0.000091198 17 8 0.000380104 0.000367737 0.000571379 18 8 0.000339904 -0.000330536 0.000279382 19 6 -0.000325419 -0.000014541 0.000689004 20 1 -0.000029781 0.000018183 -0.000062309 21 1 0.000055208 -0.000006651 0.000012876 22 1 -0.000262279 -0.000149992 0.000062946 23 1 -0.000259224 0.000171280 0.000076278 ------------------------------------------------------------------- Cartesian Forces: Max 0.010619441 RMS 0.003102107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005986694 RMS 0.001087653 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 0.25082 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 0.55655 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=2.711807481D-03 Lambda=-8.90100327D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02053326 RMS(Int)= 0.00085602 Iteration 2 RMS(Cart)= 0.00061237 RMS(Int)= 0.00049527 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00049527 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 0.02943 2.62603 R2 2.69092 -0.00280 0.00000 -0.03941 -0.03935 2.65157 R3 2.05161 0.00001 0.00000 0.00008 0.00008 2.05169 R4 4.18138 0.00599 0.00000 -0.12370 -0.12416 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 -0.09661 -0.09739 3.89995 R10 4.39023 0.00263 0.00000 0.04934 0.04924 4.43947 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 -0.00060 -0.00060 2.09407 R24 2.09852 0.00002 0.00000 -0.00040 -0.00040 2.09812 R25 2.74172 0.00058 0.00000 -0.00174 -0.00209 2.73963 R26 2.74660 0.00064 0.00000 -0.00098 -0.00134 2.74525 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 0.01616 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 0.02984 0.03063 1.70027 A10 1.37564 0.00012 0.00000 0.00708 0.00736 1.38300 A11 2.11256 -0.00050 0.00000 0.03319 0.03220 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 0.01816 0.01747 2.18279 A20 2.00006 0.00030 0.00000 -0.00102 -0.00169 1.99838 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 -0.03532 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 -0.06986 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 0.00140 0.00136 1.93499 A40 1.90959 -0.00030 0.00000 0.00045 0.00061 1.91020 A41 1.96916 0.00047 0.00000 -0.00485 -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 1.87333 -0.00009 0.00000 0.00418 0.00438 1.87771 A48 1.87147 -0.00003 0.00000 0.00468 0.00482 1.87629 A49 1.85799 0.00073 0.00000 0.00305 0.00260 1.86059 A50 1.89201 -0.00015 0.00000 -0.00214 -0.00213 1.88988 A51 1.89847 -0.00020 0.00000 0.00144 0.00163 1.90010 A52 1.89042 -0.00011 0.00000 -0.00246 -0.00245 1.88797 A53 1.89537 -0.00021 0.00000 0.00101 0.00120 1.89657 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 -0.00023 0.01485 D10 2.95466 0.00037 0.00000 0.01996 0.02005 2.97470 D11 -2.93354 -0.00052 0.00000 -0.01671 -0.01680 -2.95034 D12 0.00604 -0.00009 0.00000 0.00348 0.00347 0.00952 D13 1.00943 -0.00015 0.00000 0.00761 0.00790 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 0.01122 0.01139 -1.09995 D18 0.90228 0.00004 0.00000 0.00490 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 -0.03582 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 -0.01958 -0.01974 1.32023 D26 -0.82964 -0.00005 0.00000 -0.01688 -0.01692 -0.84657 D27 -2.83453 -0.00005 0.00000 -0.01896 -0.01902 -2.85355 D28 2.93968 0.00019 0.00000 0.00647 0.00642 2.94610 D29 0.77007 -0.00003 0.00000 0.00917 0.00924 0.77930 D30 -1.23482 -0.00003 0.00000 0.00709 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 -0.01241 1.62281 D34 -1.29956 -0.00016 0.00000 -0.03562 -0.03611 -1.33568 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 -0.05348 -0.05328 2.65920 D39 -1.02224 0.00016 0.00000 0.00529 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 0.00906 3.13371 D42 1.11184 0.00003 0.00000 0.01358 0.01380 1.12565 D43 1.09846 -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 0.01969 0.01951 2.80978 D46 -1.48756 -0.00075 0.00000 0.02204 0.02188 -1.46568 D47 0.61864 -0.00092 0.00000 0.02306 0.02298 0.64162 D48 0.99665 -0.00038 0.00000 0.00746 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 0.01538 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 -0.00614 -0.00047 D58 -1.81141 0.00236 0.00000 -0.09150 -0.09074 -1.90214 D59 1.94006 0.00055 0.00000 -0.00236 -0.00266 1.93740 D60 1.71807 -0.00235 0.00000 0.09785 0.09686 1.81493 D61 -0.09901 0.00001 0.00000 0.01252 0.01227 -0.08674 D62 -2.63072 -0.00180 0.00000 0.10166 0.10034 -2.53038 D63 -1.91626 -0.00059 0.00000 -0.00574 -0.00538 -1.92164 D64 2.54985 0.00177 0.00000 -0.09107 -0.08997 2.45988 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 -0.06393 -0.06470 2.71117 D68 0.00521 -0.00007 0.00000 0.02400 0.02400 0.02921 D69 2.31277 -0.00182 0.00000 0.05534 0.05359 2.36636 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 0.06266 -2.65352 D75 -0.03496 0.00005 0.00000 0.00770 0.00774 -0.02721 D76 2.12799 0.00014 0.00000 0.00384 0.00380 2.13179 D77 -2.12654 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 -0.02935 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 -2.06849 0.00013 0.00000 0.00760 0.00758 -2.06091 D83 -0.03984 0.00003 0.00000 0.00904 0.00903 -0.03081 D84 0.03634 -0.00016 0.00000 0.03514 0.03535 0.07170 D85 2.06671 0.00001 0.00000 0.03281 0.03280 2.09951 D86 -2.00302 -0.00020 0.00000 0.03161 0.03173 -1.97129 D87 -0.02567 0.00015 0.00000 -0.03608 -0.03629 -0.06196 D88 -2.05710 0.00000 0.00000 -0.03396 -0.03395 -2.09105 D89 2.01577 0.00019 0.00000 -0.03228 -0.03239 1.98337 Item Value Threshold Converged? Maximum Force 0.005987 0.000450 NO RMS Force 0.001088 0.000300 NO Maximum Displacement 0.095493 0.001800 NO RMS Displacement 0.020557 0.001200 NO Predicted change in Energy= 1.009814D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.043080 -0.627058 -0.718276 2 6 0 -1.121735 -1.341709 0.037684 3 6 0 -1.021871 1.350719 0.158454 4 6 0 -2.000437 0.773819 -0.650776 5 6 0 0.599547 -0.651383 -1.044075 6 1 0 0.333525 -1.320401 -1.838346 7 6 0 0.609442 0.748736 -0.953104 8 1 0 0.414366 1.502683 -1.694428 9 1 0 -0.840517 2.425767 0.124565 10 1 0 -0.978359 -2.409453 -0.120516 11 6 0 -0.673438 0.697991 1.475171 12 1 0 0.315562 1.051928 1.826388 13 1 0 -1.406871 1.047884 2.231498 14 6 0 -0.710215 -0.840893 1.398280 15 1 0 0.269983 -1.273301 1.681473 16 1 0 -1.438329 -1.230683 2.140329 17 8 0 1.702109 1.144705 -0.140607 18 8 0 1.662144 -1.177856 -0.281859 19 6 0 2.345437 -0.060005 0.345782 20 1 0 3.387664 -0.057704 -0.000220 21 1 0 2.201589 -0.125440 1.432119 22 1 0 -2.590150 1.375395 -1.334046 23 1 0 -2.661193 -1.120172 -1.462275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389633 0.000000 3 C 2.392306 2.696985 0.000000 4 C 1.403150 2.391977 1.394726 0.000000 5 C 2.662745 2.146989 2.843148 2.990953 0.000000 6 H 2.717266 2.374390 3.599888 3.353127 1.072016 7 C 2.997304 2.889394 2.063766 2.627452 1.403107 8 H 3.395248 3.667477 2.349264 2.729785 2.257710 9 H 3.387666 3.778956 1.090764 2.162291 3.592820 10 H 2.160528 1.088881 3.770758 3.385120 2.536446 11 C 2.905665 2.535294 1.510365 2.507255 3.128563 12 H 3.854543 3.315838 2.158704 3.402578 3.349847 13 H 3.451284 3.256421 2.130128 2.955493 4.200310 14 C 2.510392 1.507112 2.537216 2.910429 2.777857 15 H 3.395097 2.154901 3.297568 3.845113 2.814961 16 H 2.983573 2.129242 3.280991 3.481990 3.824781 17 O 4.183214 3.766714 2.748080 3.755885 2.292996 18 O 3.771276 2.806944 3.713691 4.166489 1.409702 19 C 4.551137 3.709308 3.655680 4.535968 2.308585 20 H 5.507517 4.688793 4.631720 5.490563 3.035735 21 H 4.784666 3.803713 3.767222 4.775368 2.995779 22 H 2.165243 3.379430 2.165102 1.084672 3.790261 23 H 1.085707 2.160762 3.379267 2.163869 3.320705 6 7 8 9 10 6 H 0.000000 7 C 2.267402 0.000000 8 H 2.827906 1.075199 0.000000 9 H 4.389211 2.464992 2.394901 0.000000 10 H 2.420334 3.631594 4.440911 4.843390 0.000000 11 C 4.008402 2.746795 3.446333 2.199378 3.506481 12 H 4.365609 2.811382 3.550928 2.473894 4.176820 13 H 5.020098 3.781098 4.351625 2.580404 4.203424 14 C 3.434396 3.130084 4.040035 3.508618 2.199778 15 H 3.520708 3.338393 4.373059 4.164166 2.469081 16 H 4.356302 4.204854 5.060546 4.217856 2.590848 17 O 3.291214 1.418049 2.049583 2.859437 4.451668 18 O 2.051389 2.295758 3.276826 4.406199 2.918067 19 C 3.225957 2.314054 3.214574 4.047011 4.096945 20 H 3.781650 3.045792 3.761071 4.905172 4.960580 21 H 3.951396 2.998066 3.952246 4.180043 4.211823 22 H 4.008680 3.282562 3.028728 2.508395 4.289010 23 H 3.024874 3.801201 4.048744 4.290293 2.508883 11 12 13 14 15 11 C 0.000000 12 H 1.107586 0.000000 13 H 1.110125 1.769436 0.000000 14 C 1.541243 2.195055 2.178775 0.000000 15 H 2.195130 2.330187 2.915864 1.108135 0.000000 16 H 2.178824 2.895688 2.280607 1.110280 1.769377 17 O 2.907493 2.408358 3.911778 3.482827 3.349286 18 O 3.472881 3.351108 4.548597 2.926517 2.408712 19 C 3.311146 2.747541 4.343173 3.324838 2.750212 20 H 4.386389 3.742404 5.402819 4.400205 3.745090 21 H 2.990932 2.258039 3.877715 2.998603 2.260722 22 H 3.467617 4.305361 3.771011 3.988947 4.928419 23 H 3.985659 4.939068 4.462931 3.473772 4.300976 16 17 18 19 20 16 H 0.000000 17 O 4.550548 0.000000 18 O 3.934808 2.327196 0.000000 19 C 4.348306 1.449749 1.452726 0.000000 20 H 5.408145 2.075233 2.076410 1.098162 0.000000 21 H 3.869383 2.082358 2.082378 1.097771 1.860902 22 H 4.493286 4.461054 5.070325 5.407607 6.290241 23 H 3.806096 5.090666 4.481959 5.427649 6.313091 21 22 23 21 H 0.000000 22 H 5.732795 0.000000 23 H 5.745751 2.499869 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 -0.663693 -0.708750 2 6 0 -1.107971 -1.348820 0.071061 3 6 0 -1.032277 1.346708 0.117232 4 6 0 -2.001818 0.738843 -0.680109 5 6 0 0.612424 -0.673580 -1.021576 6 1 0 0.356127 -1.366773 -1.798116 7 6 0 0.609617 0.728560 -0.969602 8 1 0 0.411542 1.459830 -1.732534 9 1 0 -0.860182 2.421966 0.054240 10 1 0 -0.954485 -2.419235 -0.056669 11 6 0 -0.684531 0.733984 1.453213 12 1 0 0.299617 1.106331 1.798981 13 1 0 -1.424659 1.098247 2.196113 14 6 0 -0.707456 -0.806710 1.419056 15 1 0 0.275106 -1.222343 1.718695 16 1 0 -1.435719 -1.182164 2.168316 17 8 0 1.694820 1.156676 -0.163430 18 8 0 1.675882 -1.169179 -0.240104 19 6 0 2.346308 -0.028272 0.359289 20 1 0 3.390141 -0.026333 0.018160 21 1 0 2.197772 -0.064738 1.446354 22 1 0 -2.593456 1.315914 -1.382581 23 1 0 -2.642019 -1.182788 -1.441560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9049280 1.1099027 1.0348572 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 384.1425484195 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\exo_TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.008460 -0.002478 -0.002395 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) = -0.620838462794E-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 -0.006418837 0.011147339 -0.005606287 2 6 0.015563464 -0.001932388 -0.000546922 3 6 0.015429808 0.001096603 -0.000578236 4 6 -0.006901512 -0.010051704 -0.006433521 5 6 -0.009035139 -0.013807523 0.005667619 6 1 0.000221291 0.000407664 -0.001866699 7 6 -0.007619092 0.013597041 0.007250284 8 1 0.000024567 -0.000235080 -0.001972542 9 1 -0.000570084 0.000490952 0.000361494 10 1 -0.000734974 -0.000505749 0.000407733 11 6 -0.001300828 -0.000094101 0.000982671 12 1 0.000102514 -0.000133486 -0.000281975 13 1 0.000240981 0.000030291 0.000305931 14 6 -0.001221538 -0.000038190 0.000979916 15 1 0.000115231 0.000170138 -0.000252259 16 1 0.000240357 -0.000092017 0.000274651 17 8 0.001372034 0.000017611 0.000190014 18 8 0.001595662 -0.000031370 0.000149528 19 6 0.000167035 -0.000048851 0.000202050 20 1 -0.000015701 0.000015124 -0.000050609 21 1 0.000060046 -0.000005682 -0.000008436 22 1 -0.000620952 0.000094635 0.000389949 23 1 -0.000694333 -0.000091255 0.000435645 ------------------------------------------------------------------- Cartesian Forces: Max 0.015563464 RMS 0.004652334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010468478 RMS 0.001678446 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 0.34740 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 0.19385 0.17255 -0.16984 0.16629 -0.13932 RFO step: Lambda0=2.700973487D-03 Lambda=-9.49732743D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01425241 RMS(Int)= 0.00023919 Iteration 2 RMS(Cart)= 0.00025867 RMS(Int)= 0.00013922 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013922 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 0.06737 0.06750 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 0.01022 0.00000 -0.00496 -0.00497 2.63068 R9 3.89995 -0.00609 0.00000 0.09272 0.09286 3.99281 R10 4.43947 -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 2.66358 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 0.01057 0.01059 4.53629 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 2.73963 0.00129 0.00000 0.00296 0.00287 2.74250 R26 2.74525 0.00129 0.00000 0.00160 0.00150 2.74675 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 -0.00373 -0.00368 2.09501 A4 1.66303 0.00064 0.00000 -0.00632 -0.00632 1.65670 A5 1.54272 -0.00011 0.00000 -0.00937 -0.00925 1.53347 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 1.39305 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 -0.01091 1.68162 A14 1.56888 -0.00006 0.00000 -0.01590 -0.01561 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 -0.02394 1.70870 A19 2.18279 0.00059 0.00000 -0.02184 -0.02208 2.16071 A20 1.99838 -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 0.03825 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 1.87771 0.00004 0.00000 -0.00335 -0.00323 1.87448 A48 1.87629 0.00010 0.00000 -0.00232 -0.00225 1.87404 A49 1.86059 0.00171 0.00000 0.00120 0.00113 1.86172 A50 1.88988 -0.00062 0.00000 -0.00084 -0.00081 1.88908 A51 1.90010 -0.00016 0.00000 -0.00074 -0.00074 1.89937 A52 1.88797 -0.00056 0.00000 -0.00032 -0.00030 1.88767 A53 1.89657 -0.00021 0.00000 0.00013 0.00015 1.89672 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 -0.01009 -2.94184 D4 0.63128 0.00016 0.00000 -0.03203 -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 -0.00496 -0.00497 0.00989 D10 2.97470 0.00045 0.00000 0.00525 0.00526 2.97996 D11 -2.95034 -0.00056 0.00000 -0.01442 -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 -1.09995 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 0.03518 -2.72476 D21 1.51626 -0.00024 0.00000 0.03721 0.03723 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 -2.85355 -0.00005 0.00000 0.01371 0.01372 -2.83983 D28 2.94610 0.00033 0.00000 0.01134 0.01140 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 -1.33568 -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 -0.03908 -0.03914 2.77064 D46 -1.46568 0.00023 0.00000 -0.04104 -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 -0.01442 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 -1.17483 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 -1.90214 -0.00107 0.00000 0.06797 0.06794 -1.83420 D59 1.93740 0.00002 0.00000 0.00565 0.00566 1.94306 D60 1.81493 0.00140 0.00000 -0.04856 -0.04847 1.76647 D61 -0.08674 0.00046 0.00000 0.01935 0.01936 -0.06738 D62 -2.53038 0.00154 0.00000 -0.04297 -0.04292 -2.57330 D63 -1.92164 -0.00034 0.00000 -0.01039 -0.01035 -1.93199 D64 2.45988 -0.00128 0.00000 0.05752 0.05747 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 2.73754 D68 0.02921 0.00036 0.00000 -0.00081 -0.00084 0.02838 D69 2.36636 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 0.00857 0.00858 -0.04659 D74 -2.65352 0.00178 0.00000 -0.03654 -0.03659 -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 -0.02935 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 0.00672 0.00666 2.06994 D82 -2.06091 0.00013 0.00000 0.00425 0.00423 -2.05668 D83 -0.03081 0.00001 0.00000 0.00157 0.00158 -0.02923 D84 0.07170 0.00036 0.00000 -0.00896 -0.00897 0.06273 D85 2.09951 0.00028 0.00000 -0.00914 -0.00915 2.09036 D86 -1.97129 -0.00022 0.00000 -0.00939 -0.00937 -1.98066 D87 -0.06196 -0.00046 0.00000 0.00600 0.00603 -0.05593 D88 -2.09105 -0.00033 0.00000 0.00652 0.00654 -2.08451 D89 1.98337 0.00016 0.00000 0.00584 0.00584 1.98921 Item Value Threshold Converged? Maximum Force 0.010468 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.059409 0.001800 NO RMS Displacement 0.014328 0.001200 NO Predicted change in Energy= 9.163591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.048332 -0.627490 -0.727125 2 6 0 -1.144440 -1.347531 0.041967 3 6 0 -1.049215 1.359335 0.167457 4 6 0 -2.005538 0.776517 -0.659406 5 6 0 0.618596 -0.651378 -1.040298 6 1 0 0.322416 -1.324816 -1.820428 7 6 0 0.633717 0.746040 -0.953248 8 1 0 0.398194 1.504263 -1.678086 9 1 0 -0.869343 2.434588 0.135823 10 1 0 -1.009797 -2.417342 -0.110121 11 6 0 -0.681202 0.698199 1.472950 12 1 0 0.315159 1.049513 1.807543 13 1 0 -1.399506 1.046340 2.244505 14 6 0 -0.716152 -0.840370 1.394170 15 1 0 0.271438 -1.267500 1.661495 16 1 0 -1.429084 -1.233962 2.148830 17 8 0 1.720494 1.145471 -0.139005 18 8 0 1.679002 -1.180097 -0.276954 19 6 0 2.365775 -0.060645 0.345847 20 1 0 3.406116 -0.058932 -0.005830 21 1 0 2.227164 -0.124027 1.432792 22 1 0 -2.588371 1.374353 -1.352288 23 1 0 -2.661918 -1.116961 -1.477377 --------------------------------------------------------------------- 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 C 2.685359 2.182711 2.878060 3.011650 0.000000 6 H 2.702225 2.370801 3.610779 3.344090 1.072308 7 C 3.021772 2.921530 2.112906 2.655737 1.400207 8 H 3.381448 3.670291 2.349899 2.710212 2.258791 9 H 3.392789 3.793272 1.090653 2.161603 3.622210 10 H 2.159357 1.088924 3.787069 3.390273 2.575951 11 C 2.909782 2.539156 1.508922 2.511362 3.134844 12 H 3.850061 3.315646 2.155780 3.397940 3.330961 13 H 3.471782 3.262951 2.129507 2.978721 4.212471 14 C 2.513944 1.506352 2.540562 2.914448 2.782788 15 H 3.390642 2.152670 3.297959 3.840469 2.792814 16 H 3.003731 2.129036 3.285624 3.501501 3.834441 17 O 4.206344 3.802061 2.794807 3.780246 2.292417 18 O 3.794871 2.846326 3.753582 4.189324 1.409503 19 C 4.577874 3.751004 3.702745 4.562866 2.307163 20 H 5.531233 4.729729 4.678834 5.514629 3.031730 21 H 4.816491 3.846956 3.812623 4.806665 2.996959 22 H 2.165606 3.381943 2.163066 1.084984 3.805990 23 H 1.085794 2.159701 3.382060 2.164525 3.342092 6 7 8 9 10 6 H 0.000000 7 C 2.266573 0.000000 8 H 2.833671 1.075065 0.000000 9 H 4.402309 2.509275 2.400504 0.000000 10 H 2.427665 3.663194 4.451960 4.860190 0.000000 11 C 3.993267 2.760025 3.426932 2.199626 3.510083 12 H 4.335858 2.795629 3.516149 2.473081 4.177562 13 H 5.011095 3.801290 4.339141 2.579699 4.206332 14 C 3.412763 3.138346 4.022167 3.511731 2.199081 15 H 3.482768 3.320010 4.341836 4.163473 2.470288 16 H 4.339472 4.218820 5.047981 4.221820 2.584386 17 O 3.299110 1.415494 2.060578 2.905961 4.488760 18 O 2.059995 2.293468 3.287770 4.441891 2.964498 19 C 3.235150 2.310500 3.227479 4.091000 4.142031 20 H 3.795318 3.038384 3.779897 4.951491 5.007321 21 H 3.956438 2.998212 3.959044 4.221018 4.256499 22 H 3.997168 3.306942 3.007090 2.508711 4.290901 23 H 3.011169 3.821871 4.034276 4.292929 2.507965 11 12 13 14 15 11 C 0.000000 12 H 1.108201 0.000000 13 H 1.110162 1.769470 0.000000 14 C 1.540981 2.192290 2.179385 0.000000 15 H 2.192497 2.322022 2.913041 1.108710 0.000000 16 H 2.179308 2.893634 2.282499 1.110269 1.769293 17 O 2.926875 2.402753 3.927512 3.497347 3.341256 18 O 3.487223 3.343106 4.559823 2.940210 2.397177 19 C 3.336206 2.752096 4.359778 3.347421 2.752031 20 H 4.412053 3.751132 5.420299 4.423092 3.750575 21 H 3.022624 2.274510 3.896328 3.029480 2.276993 22 H 3.475119 4.303550 3.802356 3.994150 4.923493 23 H 3.990298 4.934298 4.486197 3.479697 4.298809 16 17 18 19 20 16 H 0.000000 17 O 4.562426 0.000000 18 O 3.943035 2.330026 0.000000 19 C 4.362153 1.451270 1.453518 0.000000 20 H 5.422400 2.075969 2.076883 1.098176 0.000000 21 H 3.887520 2.083000 2.083026 1.097579 1.861129 22 H 4.517199 4.482272 5.088421 5.430142 6.308814 23 H 3.831834 5.110321 4.504285 5.451390 6.332923 21 22 23 21 H 0.000000 22 H 5.761180 0.000000 23 H 5.775649 2.495537 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 -2.039145 -0.666522 -0.716686 2 6 0 -1.131990 -1.355554 0.076591 3 6 0 -1.063080 1.354584 0.124985 4 6 0 -2.010011 0.739193 -0.688985 5 6 0 0.629300 -0.673653 -1.017527 6 1 0 0.343121 -1.371928 -1.779340 7 6 0 0.630735 0.725762 -0.970434 8 1 0 0.391345 1.460662 -1.717681 9 1 0 -0.893295 2.430178 0.063374 10 1 0 -0.986485 -2.427927 -0.044240 11 6 0 -0.694798 0.734594 1.450439 12 1 0 0.296631 1.104907 1.779142 13 1 0 -1.419915 1.097701 2.208607 14 6 0 -0.714757 -0.805863 1.415565 15 1 0 0.275611 -1.215646 1.699265 16 1 0 -1.427373 -1.184582 2.178093 17 8 0 1.709915 1.158746 -0.163267 18 8 0 1.691167 -1.170106 -0.234794 19 6 0 2.364400 -0.026752 0.358680 20 1 0 3.406282 -0.025065 0.011594 21 1 0 2.221407 -0.060386 1.446385 22 1 0 -2.595314 1.311346 -1.401200 23 1 0 -2.644598 -1.183118 -1.455269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9009397 1.0957116 1.0209559 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 383.2569624059 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\exo_TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000436 0.000892 -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) = -0.541187561896E-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 0.000026899 -0.000896069 0.000018997 2 6 -0.000244086 0.000042638 0.000330554 3 6 -0.001041460 0.000134755 0.000635620 4 6 0.000294890 0.001035983 0.000361475 5 6 0.000423347 0.000315275 -0.000328607 6 1 -0.000086346 0.000006394 0.000111701 7 6 0.000978929 -0.000244021 -0.000934230 8 1 0.000027564 -0.000052470 0.000232628 9 1 0.000075130 -0.000239016 -0.000118674 10 1 0.000007615 0.000028679 -0.000051153 11 6 -0.000086131 -0.000013705 -0.000165985 12 1 0.000035449 -0.000016837 -0.000019350 13 1 0.000044989 0.000053246 0.000026048 14 6 -0.000091633 -0.000022124 -0.000017147 15 1 0.000041890 0.000029956 -0.000001012 16 1 0.000039723 -0.000065809 0.000002670 17 8 -0.000445794 -0.000033523 -0.000071692 18 8 -0.000142417 -0.000000657 0.000130537 19 6 0.000003439 -0.000069029 0.000018821 20 1 0.000014893 -0.000005452 0.000009002 21 1 -0.000009897 0.000007840 -0.000012594 22 1 0.000070085 0.000015087 -0.000084871 23 1 0.000062922 -0.000011142 -0.000072740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001041460 RMS 0.000307815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000758205 RMS 0.000108655 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=1.004130753D-05 Lambda=-1.91112928D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00333676 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 -0.00181 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 2.66358 -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 4.53629 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 2.74250 0.00003 0.00000 0.00051 0.00051 2.74301 R26 2.74675 -0.00009 0.00000 -0.00045 -0.00045 2.74630 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 1.65871 A5 1.53347 -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 1.39305 -0.00002 0.00000 -0.00375 -0.00375 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 -0.00058 -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 0.00055 1.88468 A44 1.93063 -0.00002 0.00000 -0.00076 -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 1.87448 0.00006 0.00000 0.00015 0.00016 1.87464 A48 1.87404 -0.00005 0.00000 0.00033 0.00033 1.87437 A49 1.86172 -0.00006 0.00000 0.00007 0.00007 1.86178 A50 1.88908 0.00005 0.00000 -0.00001 -0.00001 1.88907 A51 1.89937 -0.00002 0.00000 -0.00047 -0.00047 1.89890 A52 1.88767 0.00004 0.00000 0.00028 0.00028 1.88794 A53 1.89672 -0.00001 0.00000 0.00019 0.00019 1.89691 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 -0.00649 -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 0.00105 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 -0.00844 -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 0.00148 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 -0.00238 -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 -1.17483 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 -1.83420 0.00003 0.00000 0.00140 0.00140 -1.83280 D59 1.94306 -0.00015 0.00000 -0.00577 -0.00578 1.93728 D60 1.76647 -0.00002 0.00000 0.01465 0.01464 1.78111 D61 -0.06738 0.00000 0.00000 0.01507 0.01507 -0.05231 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 0.00500 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 2.73754 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 2.13571 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 0.06273 -0.00005 0.00000 -0.00262 -0.00262 0.06011 D85 2.09036 -0.00002 0.00000 -0.00227 -0.00227 2.08809 D86 -1.98066 0.00000 0.00000 -0.00264 -0.00264 -1.98330 D87 -0.05593 0.00005 0.00000 0.00133 0.00133 -0.05460 D88 -2.08451 0.00001 0.00000 0.00117 0.00117 -2.08334 D89 1.98921 -0.00001 0.00000 0.00091 0.00091 1.99013 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.016911 0.001800 NO RMS Displacement 0.003336 0.001200 NO Predicted change in Energy=-4.557737D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045537 -0.626785 -0.727446 2 6 0 -1.137398 -1.344905 0.040124 3 6 0 -1.050363 1.360462 0.170367 4 6 0 -2.005856 0.777339 -0.657581 5 6 0 0.614760 -0.653707 -1.041168 6 1 0 0.325000 -1.326225 -1.824599 7 6 0 0.632842 0.744601 -0.957286 8 1 0 0.396485 1.502058 -1.681906 9 1 0 -0.869529 2.435067 0.137241 10 1 0 -1.000848 -2.414356 -0.113312 11 6 0 -0.680352 0.699065 1.474680 12 1 0 0.317534 1.049599 1.806234 13 1 0 -1.395368 1.047802 2.248871 14 6 0 -0.715411 -0.839432 1.395006 15 1 0 0.271516 -1.266205 1.665754 16 1 0 -1.430796 -1.234601 2.146350 17 8 0 1.716781 1.144062 -0.140703 18 8 0 1.673705 -1.181805 -0.274480 19 6 0 2.360889 -0.061993 0.346662 20 1 0 3.401550 -0.061567 -0.004123 21 1 0 2.221355 -0.122953 1.433611 22 1 0 -2.588744 1.375191 -1.350450 23 1 0 -2.657041 -1.117144 -1.478635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389092 0.000000 3 C 2.396995 2.709898 0.000000 4 C 1.406421 2.396858 1.392298 0.000000 5 C 2.678866 2.171866 2.880508 3.010425 0.000000 6 H 2.704146 2.369841 3.617983 3.349597 1.072383 7 C 3.017820 2.914551 2.117561 2.655865 1.400939 8 H 3.377342 3.663794 2.354641 2.710296 2.259538 9 H 3.391993 3.790696 1.090218 2.161260 3.623850 10 H 2.159616 1.088997 3.785785 3.390160 2.563394 11 C 2.910492 2.538632 1.508505 2.511896 3.136367 12 H 3.848882 3.312042 2.154957 3.397447 3.331260 13 H 3.476410 3.266521 2.130016 2.982165 4.214274 14 C 2.513813 1.506413 2.539974 2.914156 2.781869 15 H 3.391901 2.152651 3.298928 3.841924 2.796497 16 H 3.001008 2.129422 3.283838 3.498660 3.831711 17 O 4.199428 3.791305 2.792970 3.776198 2.292872 18 O 3.787609 2.833351 3.752540 4.186189 1.409987 19 C 4.570480 3.738695 3.700149 4.558667 2.307632 20 H 5.523895 4.717093 4.676767 5.510972 3.031880 21 H 4.809405 3.836169 3.807945 4.801345 2.997896 22 H 2.165898 3.382162 2.163265 1.085013 3.804539 23 H 1.085668 2.160514 3.382181 2.165003 3.333291 6 7 8 9 10 6 H 0.000000 7 C 2.266124 0.000000 8 H 2.832783 1.074560 0.000000 9 H 4.407157 2.512525 2.404702 0.000000 10 H 2.422891 3.655166 4.444246 4.857667 0.000000 11 C 3.999722 2.764238 3.430512 2.199599 3.509676 12 H 4.339072 2.798122 3.518248 2.472686 4.173939 13 H 5.018848 3.805918 4.343742 2.580696 4.209762 14 C 3.418374 3.140100 4.023217 3.511135 2.199292 15 H 3.491279 3.324791 4.345771 4.163862 2.470271 16 H 4.342770 4.220000 5.048149 4.221138 2.585102 17 O 3.297709 1.414674 2.060740 2.903954 4.477566 18 O 2.059790 2.293613 3.288656 4.440643 2.949303 19 C 3.233807 2.310200 3.228037 4.088370 4.128736 20 H 3.791920 3.037133 3.780251 4.949271 4.992859 21 H 3.957267 2.998736 3.959452 4.216350 4.245714 22 H 4.001546 3.306181 3.006252 2.508438 4.290989 23 H 3.009314 3.815918 4.028097 4.292372 2.507955 11 12 13 14 15 11 C 0.000000 12 H 1.108412 0.000000 13 H 1.110062 1.769171 0.000000 14 C 1.540957 2.191922 2.180156 0.000000 15 H 2.191996 2.320517 2.910869 1.108812 0.000000 16 H 2.180223 2.896534 2.284979 1.110159 1.769135 17 O 2.924676 2.399454 3.924895 3.494025 3.340878 18 O 3.484080 3.338822 4.556057 2.934668 2.395363 19 C 3.331783 2.746140 4.354253 3.341715 2.748747 20 H 4.407646 3.744762 5.414528 4.417240 3.746566 21 H 3.016173 2.266773 3.887930 3.023148 2.272176 22 H 3.475696 4.303151 3.806106 3.993927 4.924992 23 H 3.990988 4.932873 4.491449 3.479204 4.299517 16 17 18 19 20 16 H 0.000000 17 O 4.560251 0.000000 18 O 3.937148 2.330109 0.000000 19 C 4.357840 1.451540 1.453279 0.000000 20 H 5.417759 2.076209 2.076891 1.098192 0.000000 21 H 3.883551 2.082880 2.082946 1.097563 1.861104 22 H 4.514362 4.478220 5.085706 5.426283 6.305592 23 H 3.828575 5.102297 4.495501 5.442856 6.324157 21 22 23 21 H 0.000000 22 H 5.756082 0.000000 23 H 5.767871 2.496563 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 -0.673091 -0.714181 2 6 0 -1.121319 -1.354832 0.080455 3 6 0 -1.066401 1.354192 0.121920 4 6 0 -2.011201 0.732941 -0.690417 5 6 0 0.627647 -0.678940 -1.015579 6 1 0 0.349361 -1.380218 -1.777662 7 6 0 0.629055 0.721486 -0.977706 8 1 0 0.387243 1.451874 -1.727866 9 1 0 -0.897943 2.429186 0.054197 10 1 0 -0.971616 -2.427064 -0.037106 11 6 0 -0.694742 0.740439 1.448858 12 1 0 0.297451 1.113425 1.772914 13 1 0 -1.417341 1.105982 2.208113 14 6 0 -0.711512 -0.800152 1.419735 15 1 0 0.279057 -1.206126 1.708565 16 1 0 -1.425711 -1.178817 2.180647 17 8 0 1.704484 1.160329 -0.170135 18 8 0 1.689117 -1.169025 -0.227441 19 6 0 2.360336 -0.021373 0.359398 20 1 0 3.402531 -0.020208 0.013199 21 1 0 2.216500 -0.048211 1.447165 22 1 0 -2.597806 1.300778 -1.405057 23 1 0 -2.636479 -1.195056 -1.451400 --------------------------------------------------------------------- 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 383.3781234468 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\exo_TS_TSPM6.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) = -0.541915134585E-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 -0.000171466 0.000204881 -0.000113907 2 6 0.000380062 0.000035085 -0.000151311 3 6 -0.000346435 0.000010142 0.000041133 4 6 0.000075264 -0.000050317 0.000124327 5 6 -0.000237685 -0.000082752 0.000290274 6 1 -0.000039403 0.000012047 -0.000061721 7 6 0.000121697 0.000060490 -0.000149625 8 1 0.000058994 0.000014670 0.000101362 9 1 0.000050726 -0.000058309 -0.000028754 10 1 -0.000057734 -0.000056898 0.000039549 11 6 0.000036631 0.000000029 -0.000078577 12 1 -0.000003763 0.000006416 0.000007935 13 1 -0.000016196 -0.000005521 -0.000012144 14 6 0.000025519 -0.000007905 0.000037628 15 1 -0.000002310 -0.000004462 0.000005660 16 1 -0.000006161 0.000012821 -0.000006989 17 8 -0.000069661 -0.000020909 -0.000101541 18 8 0.000187269 -0.000016862 0.000090101 19 6 0.000014266 -0.000052793 -0.000039458 20 1 0.000000290 -0.000001803 0.000002565 21 1 -0.000002347 0.000001716 -0.000001347 22 1 0.000006953 -0.000001894 -0.000005307 23 1 -0.000004508 0.000002126 0.000010147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380062 RMS 0.000100406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196849 RMS 0.000036306 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 -0.20267 D58 D67 D74 A34 D69 1 -0.19578 -0.17228 0.16904 -0.16627 0.14366 RFO step: Lambda0=3.265153978D-08 Lambda=-7.67325184D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02447676 RMS(Int)= 0.00064096 Iteration 2 RMS(Cart)= 0.00057833 RMS(Int)= 0.00034926 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00034926 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 3.96074 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 4.47218 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 2.64705 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 0.03068 0.03088 4.57511 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 2.74301 0.00004 0.00000 0.00375 0.00346 2.74648 R26 2.74630 -0.00005 0.00000 -0.00504 -0.00528 2.74102 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 1.65871 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 0.03807 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 1.67041 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 -0.01991 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 1.91040 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 1.92189 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 -0.00145 -0.00144 1.91102 A46 1.84554 0.00000 0.00000 0.00271 0.00266 1.84820 A47 1.87464 0.00005 0.00000 -0.00017 -0.00005 1.87460 A48 1.87437 -0.00004 0.00000 0.00114 0.00140 1.87577 A49 1.86178 0.00001 0.00000 0.00013 -0.00013 1.86165 A50 1.88907 0.00000 0.00000 -0.00123 -0.00116 1.88790 A51 1.89890 0.00000 0.00000 -0.00274 -0.00269 1.89621 A52 1.88794 0.00000 0.00000 0.00219 0.00222 1.89017 A53 1.89691 -0.00001 0.00000 0.00187 0.00195 1.89886 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 0.64020 D5 1.81756 0.00000 0.00000 -0.03128 -0.03132 1.78624 D6 1.36479 -0.00002 0.00000 -0.03888 -0.03877 1.32601 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 -0.06499 -0.63449 D20 -2.73158 -0.00001 0.00000 -0.06871 -0.06858 -2.80016 D21 1.54674 -0.00002 0.00000 -0.07133 -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 1.32649 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 -0.00891 -0.00892 2.94664 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 -0.02928 -0.02894 1.13937 D32 -1.79824 -0.00001 0.00000 -0.02938 -0.02916 -1.82739 D33 1.62519 -0.00003 0.00000 -0.03338 -0.03351 1.59168 D34 -1.34136 -0.00002 0.00000 -0.03349 -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 -1.56865 D47 0.60359 0.00001 0.00000 -0.05560 -0.05575 0.54783 D48 0.98942 0.00001 0.00000 -0.01325 -0.01298 0.97643 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 -0.00877 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 0.00091 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 -1.83280 0.00002 0.00000 0.08183 0.08241 -1.75040 D59 1.93728 0.00004 0.00000 0.00158 0.00164 1.93893 D60 1.78111 0.00000 0.00000 0.06991 0.06941 1.85051 D61 -0.05231 0.00001 0.00000 0.14866 0.14850 0.09619 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 2.58383 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 2.24519 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 0.02065 -0.02296 D74 -2.69253 -0.00001 0.00000 -0.04803 -0.04761 -2.74014 D75 -0.01953 0.00002 0.00000 0.07173 0.07179 0.05226 D76 2.13571 0.00002 0.00000 0.07718 0.07722 2.21292 D77 -2.11993 0.00002 0.00000 0.08013 0.08022 -2.03971 D78 -2.17606 0.00000 0.00000 0.07344 0.07347 -2.10259 D79 -0.02082 0.00000 0.00000 0.07889 0.07890 0.05808 D80 2.00673 0.00001 0.00000 0.08184 0.08190 2.08863 D81 2.07861 0.00000 0.00000 0.07554 0.07552 2.15413 D82 -2.04934 0.00000 0.00000 0.08099 0.08095 -1.96838 D83 -0.02179 0.00000 0.00000 0.08394 0.08396 0.06217 D84 0.06011 -0.00001 0.00000 -0.01412 -0.01407 0.04603 D85 2.08809 0.00000 0.00000 -0.01211 -0.01213 2.07596 D86 -1.98330 0.00000 0.00000 -0.01499 -0.01492 -1.99822 D87 -0.05460 0.00000 0.00000 0.00256 0.00258 -0.05202 D88 -2.08334 -0.00001 0.00000 0.00284 0.00289 -2.08044 D89 1.99013 0.00000 0.00000 0.00037 0.00035 1.99048 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.090659 0.001800 NO RMS Displacement 0.024532 0.001200 NO Predicted change in Energy=-4.642014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.036561 -0.621892 -0.735892 2 6 0 -1.097875 -1.325260 0.016305 3 6 0 -1.094604 1.377451 0.191743 4 6 0 -2.027708 0.781311 -0.646598 5 6 0 0.602623 -0.673257 -1.021064 6 1 0 0.350375 -1.339840 -1.825359 7 6 0 0.646477 0.725567 -0.962022 8 1 0 0.373474 1.490306 -1.661008 9 1 0 -0.912848 2.449751 0.151806 10 1 0 -0.952873 -2.394842 -0.137237 11 6 0 -0.681333 0.710035 1.476438 12 1 0 0.329126 1.058011 1.773129 13 1 0 -1.365376 1.055366 2.279653 14 6 0 -0.722248 -0.828056 1.390251 15 1 0 0.248729 -1.262502 1.700453 16 1 0 -1.473657 -1.219508 2.107871 17 8 0 1.727665 1.127535 -0.152740 18 8 0 1.671729 -1.198768 -0.255067 19 6 0 2.372109 -0.077594 0.341878 20 1 0 3.408496 -0.085488 -0.021416 21 1 0 2.245801 -0.121191 1.431238 22 1 0 -2.620816 1.373972 -1.336615 23 1 0 -2.635532 -1.117539 -1.492537 --------------------------------------------------------------------- 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 C 2.655043 2.095934 2.925215 3.028966 0.000000 6 H 2.720267 2.342940 3.679719 3.397652 1.074640 7 C 3.010892 2.864573 2.188033 2.693300 1.400756 8 H 3.335490 3.592445 2.366575 2.701366 2.267828 9 H 3.389060 3.781970 1.088328 2.159642 3.664076 10 H 2.162433 1.090232 3.789262 3.391558 2.482856 11 C 2.916346 2.539275 1.505549 2.514973 3.130424 12 H 3.835849 3.286753 2.151704 3.389146 3.298425 13 H 3.515280 3.295706 2.129888 3.012762 4.213774 14 C 2.508068 1.508654 2.537584 2.905692 2.755665 15 H 3.401280 2.157228 3.324169 3.855903 2.806974 16 H 2.959898 2.127685 3.249527 3.449254 3.794676 17 O 4.191654 3.745458 2.854178 3.803498 2.294027 18 O 3.783569 2.785740 3.806460 4.214243 1.416298 19 C 4.571020 3.701818 3.762685 4.590555 2.311602 20 H 5.517866 4.673953 4.739571 5.540262 3.036065 21 H 4.825534 3.825178 3.865305 4.836817 3.003098 22 H 2.164646 3.381655 2.159910 1.085885 3.831616 23 H 1.084871 2.164288 3.381750 2.165801 3.302321 6 7 8 9 10 6 H 0.000000 7 C 2.258081 0.000000 8 H 2.835008 1.071419 0.000000 9 H 4.457119 2.577773 2.421044 0.000000 10 H 2.379336 3.602102 4.378978 4.853372 0.000000 11 C 4.020979 2.776581 3.400736 2.198832 3.509692 12 H 4.324264 2.773496 3.461523 2.471462 4.149122 13 H 5.052914 3.829461 4.329155 2.583955 4.232664 14 C 3.428206 3.133742 3.985674 3.509144 2.200278 15 H 3.528124 3.346549 4.346600 4.186692 2.470454 16 H 4.337266 4.207437 4.995943 4.195731 2.587109 17 O 3.283675 1.409072 2.059200 2.968722 4.426360 18 O 2.057108 2.292159 3.300493 4.489685 2.886695 19 C 3.221426 2.307169 3.234873 4.149041 4.081016 20 H 3.765595 3.028415 3.792459 5.013128 4.936402 21 H 3.960198 3.000422 3.957843 4.268929 4.226241 22 H 4.053594 3.352007 3.014057 2.507958 4.292376 23 H 3.012612 3.801325 3.985393 4.289180 2.509917 11 12 13 14 15 11 C 0.000000 12 H 1.109117 0.000000 13 H 1.110100 1.768590 0.000000 14 C 1.541047 2.192996 2.179892 0.000000 15 H 2.192282 2.323043 2.883283 1.108045 0.000000 16 H 2.179363 2.923898 2.283919 1.110329 1.770438 17 O 2.937993 2.381117 3.935562 3.493885 3.366579 18 O 3.489776 3.318013 4.553013 2.928416 2.419307 19 C 3.351283 2.740777 4.359744 3.352212 2.785404 20 H 4.427541 3.743061 5.420915 4.428008 3.786069 21 H 3.043204 2.276192 3.891618 3.051336 2.315893 22 H 3.480757 4.297964 3.841228 3.986137 4.940553 23 H 3.996716 4.918008 4.534781 3.472021 4.305249 16 17 18 19 20 16 H 0.000000 17 O 4.568090 0.000000 18 O 3.934127 2.329225 0.000000 19 C 4.383221 1.453372 1.450485 0.000000 20 H 5.445667 2.076984 2.076137 1.098245 0.000000 21 H 3.936813 2.082492 2.081911 1.097525 1.861005 22 H 4.461681 4.513489 5.120027 5.463853 6.341323 23 H 3.784613 5.086542 4.482235 5.433511 6.305522 21 22 23 21 H 0.000000 22 H 5.794867 0.000000 23 H 5.776555 2.496428 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 -2.011081 -0.744970 -0.685806 2 6 0 -1.053679 -1.351301 0.124997 3 6 0 -1.139466 1.355227 0.072231 4 6 0 -2.048460 0.660299 -0.714971 5 6 0 0.629753 -0.733196 -0.959872 6 1 0 0.403374 -1.472995 -1.705729 7 6 0 0.627648 0.666321 -1.018734 8 1 0 0.333301 1.360167 -1.780229 9 1 0 -0.992599 2.425772 -0.057462 10 1 0 -0.873096 -2.424648 0.062384 11 6 0 -0.711001 0.812176 1.409465 12 1 0 0.286085 1.216955 1.678007 13 1 0 -1.409915 1.201113 2.179250 14 6 0 -0.701280 -0.728224 1.453013 15 1 0 0.281808 -1.102836 1.800817 16 1 0 -1.443059 -1.082477 2.199403 17 8 0 1.691126 1.170302 -0.243815 18 8 0 1.711632 -1.156942 -0.150009 19 6 0 2.372093 0.032911 0.351934 20 1 0 3.409971 0.028628 -0.007139 21 1 0 2.241884 0.076937 1.440818 22 1 0 -2.657168 1.172984 -1.453737 23 1 0 -2.589808 -1.321942 -1.399335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062038 1.0943183 1.0189198 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 383.2642404201 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\exo_TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999601 0.026630 -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) = -0.535670733024E-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 0.000279007 0.000651444 -0.000798090 2 6 0.000917072 -0.000398486 0.000031302 3 6 0.001219205 -0.000348558 -0.000223555 4 6 0.000236689 -0.000377113 -0.000447029 5 6 -0.000456384 -0.000699055 0.000064330 6 1 -0.000143079 -0.000047063 -0.000502126 7 6 -0.000550300 0.001095300 0.000218020 8 1 0.000122285 0.000113177 -0.000449045 9 1 -0.000254534 0.000262798 0.000118028 10 1 -0.000381193 -0.000268560 0.000231165 11 6 -0.000184249 0.000070083 0.000525665 12 1 -0.000045157 -0.000055190 0.000047531 13 1 -0.000034914 -0.000012298 0.000014068 14 6 -0.000086651 0.000093643 0.000465720 15 1 0.000042591 0.000095521 -0.000166905 16 1 0.000172697 -0.000045846 0.000190257 17 8 -0.000298203 0.000217409 -0.000048850 18 8 -0.000102529 -0.000263801 -0.000019572 19 6 -0.000141505 -0.000050328 0.000405568 20 1 0.000005095 0.000012525 -0.000005164 21 1 0.000001725 -0.000009331 0.000037414 22 1 -0.000119637 -0.000007828 0.000115431 23 1 -0.000198032 -0.000028445 0.000195837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219205 RMS 0.000351973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772047 RMS 0.000167641 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 --- 0.25049 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 -0.50600 -0.45686 0.21947 0.20666 -0.20226 D58 D67 A34 D74 D69 1 -0.19217 -0.17995 -0.16378 0.16329 0.14263 RFO step: Lambda0=1.219310035D-05 Lambda=-1.53198219D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01489110 RMS(Int)= 0.00019571 Iteration 2 RMS(Cart)= 0.00019002 RMS(Int)= 0.00009595 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009595 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 3.96074 -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 -0.06482 -0.06503 4.06975 R10 4.47218 0.00001 0.00000 -0.00513 -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 2.64705 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 4.57511 0.00007 0.00000 -0.00843 -0.00839 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 2.74648 0.00034 0.00000 -0.00117 -0.00125 2.74523 R26 2.74102 0.00028 0.00000 0.00310 0.00305 2.74407 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 0.00436 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 1.67041 0.00018 0.00000 0.02238 0.02255 1.69297 A19 2.11636 0.00022 0.00000 0.02448 0.02442 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 0.00915 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 1.91040 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 1.92189 -0.00002 0.00000 -0.00338 -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 1.87460 -0.00009 0.00000 -0.00016 -0.00015 1.87444 A48 1.87577 -0.00014 0.00000 -0.00119 -0.00111 1.87466 A49 1.86165 0.00018 0.00000 0.00035 0.00028 1.86193 A50 1.88790 -0.00010 0.00000 0.00033 0.00035 1.88826 A51 1.89621 0.00001 0.00000 0.00134 0.00135 1.89756 A52 1.89017 -0.00007 0.00000 -0.00140 -0.00139 1.88878 A53 1.89886 -0.00001 0.00000 -0.00074 -0.00073 1.89813 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 0.64020 -0.00010 0.00000 -0.02156 -0.02167 0.61852 D5 1.78624 0.00012 0.00000 0.01858 0.01859 1.80484 D6 1.32601 0.00005 0.00000 0.02329 0.02329 1.34930 D7 -0.00859 0.00005 0.00000 0.01674 0.01674 0.00815 D8 -2.68462 0.00008 0.00000 -0.01160 -0.01167 -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 2.96935 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 0.04033 0.04039 -0.59410 D20 -2.80016 0.00017 0.00000 0.04301 0.04307 -2.75709 D21 1.47551 0.00015 0.00000 0.04513 0.04516 1.52067 D22 1.16418 -0.00005 0.00000 0.00619 0.00617 1.17034 D23 -1.00149 -0.00005 0.00000 0.00888 0.00884 -0.99265 D24 -3.00901 -0.00007 0.00000 0.01099 0.01093 -2.99807 D25 1.32649 -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 0.00561 0.00568 -2.84101 D28 2.94664 0.00018 0.00000 0.01355 0.01355 2.96020 D29 0.78098 0.00018 0.00000 0.01624 0.01623 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 -1.35694 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 -0.01038 -0.01031 -0.61108 D38 2.71564 -0.00014 0.00000 -0.01285 -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 0.02892 0.02889 2.73925 D46 -1.56865 0.00000 0.00000 0.02962 0.02961 -1.53904 D47 0.54783 -0.00001 0.00000 0.02943 0.02940 0.57723 D48 0.97643 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 0.00997 -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 -0.00027 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 -0.04621 -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 0.09619 -0.00004 0.00000 -0.07493 -0.07497 0.02122 D62 -2.49767 -0.00011 0.00000 -0.03687 -0.03702 -2.53469 D63 -1.94504 0.00035 0.00000 0.01207 0.01216 -1.93288 D64 2.58383 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 0.01015 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 2.24519 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 -2.74014 -0.00006 0.00000 0.02181 0.02193 -2.71820 D75 0.05226 -0.00009 0.00000 -0.04211 -0.04207 0.01019 D76 2.21292 -0.00011 0.00000 -0.04613 -0.04611 2.16681 D77 -2.03971 -0.00015 0.00000 -0.04831 -0.04826 -2.08797 D78 -2.10259 -0.00005 0.00000 -0.04236 -0.04234 -2.14493 D79 0.05808 -0.00007 0.00000 -0.04639 -0.04638 0.01169 D80 2.08863 -0.00011 0.00000 -0.04856 -0.04853 2.04010 D81 2.15413 -0.00002 0.00000 -0.04357 -0.04357 2.11057 D82 -1.96838 -0.00004 0.00000 -0.04760 -0.04761 -2.01599 D83 0.06217 -0.00008 0.00000 -0.04977 -0.04976 0.01241 D84 0.04603 0.00009 0.00000 0.00851 0.00852 0.05455 D85 2.07596 0.00005 0.00000 0.00723 0.00722 2.08319 D86 -1.99822 -0.00001 0.00000 0.00851 0.00853 -1.98969 D87 -0.05202 -0.00010 0.00000 -0.00379 -0.00378 -0.05580 D88 -2.08044 -0.00005 0.00000 -0.00366 -0.00365 -2.08409 D89 1.99048 0.00001 0.00000 -0.00241 -0.00241 1.98806 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.058519 0.001800 NO RMS Displacement 0.014874 0.001200 NO Predicted change in Energy=-7.537434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.037874 -0.624753 -0.732203 2 6 0 -1.116900 -1.336094 0.030159 3 6 0 -1.071049 1.369181 0.181503 4 6 0 -2.012728 0.778990 -0.653951 5 6 0 0.607144 -0.662098 -1.035622 6 1 0 0.334721 -1.330040 -1.831074 7 6 0 0.639976 0.736805 -0.963300 8 1 0 0.386585 1.498953 -1.674962 9 1 0 -0.891513 2.443076 0.145772 10 1 0 -0.981120 -2.406995 -0.119476 11 6 0 -0.680920 0.705095 1.476934 12 1 0 0.322008 1.056350 1.793238 13 1 0 -1.383146 1.050468 2.264251 14 6 0 -0.714607 -0.833217 1.393519 15 1 0 0.267482 -1.260617 1.679145 16 1 0 -1.442690 -1.229653 2.131864 17 8 0 1.720065 1.135565 -0.146617 18 8 0 1.668989 -1.190955 -0.267763 19 6 0 2.360976 -0.071510 0.345905 20 1 0 3.401029 -0.075733 -0.006707 21 1 0 2.223286 -0.124839 1.433481 22 1 0 -2.599839 1.373928 -1.346435 23 1 0 -2.644703 -1.118339 -1.484447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391185 0.000000 3 C 2.396952 2.709893 0.000000 4 C 1.406148 2.396684 1.390347 0.000000 5 C 2.662626 2.135998 2.902381 3.014321 0.000000 6 H 2.708164 2.360386 3.648622 3.368107 1.073827 7 C 3.012993 2.893179 2.153620 2.671013 1.401156 8 H 3.358113 3.633923 2.363895 2.705090 2.264407 9 H 3.390658 3.787650 1.089386 2.160060 3.644690 10 H 2.160683 1.089796 3.789218 3.391221 2.531120 11 C 2.913778 2.539624 1.507100 2.513929 3.137078 12 H 3.843566 3.301923 2.153175 3.393619 3.322170 13 H 3.494821 3.279899 2.129982 2.997662 4.217025 14 C 2.512605 1.507805 2.539014 2.911436 2.770746 15 H 3.396114 2.154383 3.309144 3.847427 2.800636 16 H 2.987143 2.129468 3.270468 3.481429 3.815351 17 O 4.190911 3.766791 2.820027 3.783949 2.293581 18 O 3.778508 2.805530 3.776763 4.193431 1.413087 19 C 4.562705 3.714093 3.725776 4.566437 2.309402 20 H 5.514475 4.690581 4.703476 5.518899 3.034516 21 H 4.805994 3.820116 3.827817 4.808127 2.999505 22 H 2.165136 3.382061 2.161438 1.085443 3.811396 23 H 1.085237 2.162320 3.382237 2.165404 3.314227 6 7 8 9 10 6 H 0.000000 7 C 2.262313 0.000000 8 H 2.833772 1.073098 0.000000 9 H 4.432603 2.546931 2.416604 0.000000 10 H 2.412640 3.636408 4.421151 4.858145 0.000000 11 C 4.014500 2.774979 3.421144 2.199300 3.510519 12 H 4.339430 2.793155 3.496925 2.471799 4.165498 13 H 5.038807 3.822106 4.341715 2.582443 4.218748 14 C 3.427232 3.139181 4.008393 3.510309 2.199308 15 H 3.511549 3.333311 4.345049 4.172751 2.471482 16 H 4.344438 4.217166 5.028266 4.211567 2.582191 17 O 3.291775 1.411585 2.060597 2.935203 4.454982 18 O 2.059990 2.293229 3.295508 4.464679 2.919558 19 C 3.229372 2.308513 3.232411 4.116051 4.103739 20 H 3.782043 3.032937 3.788085 4.979314 4.964950 21 H 3.959356 2.998976 3.958862 4.237258 4.229435 22 H 4.019696 3.324021 3.007039 2.507616 4.291976 23 H 3.006980 3.808184 4.009391 4.291266 2.508244 11 12 13 14 15 11 C 0.000000 12 H 1.108735 0.000000 13 H 1.110078 1.769022 0.000000 14 C 1.540940 2.191987 2.180228 0.000000 15 H 2.191890 2.320415 2.899662 1.108491 0.000000 16 H 2.180017 2.907685 2.284737 1.110144 1.769351 17 O 2.930179 2.392462 3.930578 3.489376 3.344412 18 O 3.487269 3.333536 4.555283 2.927347 2.399901 19 C 3.336985 2.743033 4.354002 3.337199 2.752130 20 H 4.412844 3.741896 5.414233 4.412808 3.750355 21 H 3.020776 2.267044 3.883024 3.022351 2.274975 22 H 3.478649 4.300651 3.823876 3.991609 4.931176 23 H 3.993886 4.926851 4.510874 3.476960 4.302253 16 17 18 19 20 16 H 0.000000 17 O 4.559468 0.000000 18 O 3.929664 2.330232 0.000000 19 C 4.358763 1.452713 1.452099 0.000000 20 H 5.419099 2.076646 2.076495 1.098210 0.000000 21 H 3.892009 2.082921 2.082805 1.097553 1.861084 22 H 4.496242 4.489760 5.095591 5.437186 6.317184 23 H 3.812470 5.091273 4.482581 5.431653 6.310437 21 22 23 21 H 0.000000 22 H 5.765134 0.000000 23 H 5.761827 2.496488 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 -0.710102 -0.700736 2 6 0 -1.086318 -1.354524 0.105352 3 6 0 -1.101690 1.355315 0.097725 4 6 0 -2.025857 0.696024 -0.704967 5 6 0 0.627402 -0.705382 -0.992038 6 1 0 0.373858 -1.424800 -1.747854 7 6 0 0.628602 0.695738 -1.001877 8 1 0 0.361709 1.408927 -1.757965 9 1 0 -0.946032 2.429051 -0.000372 10 1 0 -0.925906 -2.429012 0.019349 11 6 0 -0.703132 0.777312 1.431298 12 1 0 0.290140 1.169085 1.729991 13 1 0 -1.416732 1.152294 2.194474 14 6 0 -0.702016 -0.763612 1.438247 15 1 0 0.287977 -1.151225 1.751969 16 1 0 -1.424646 -1.132429 2.196008 17 8 0 1.695515 1.166005 -0.206189 18 8 0 1.697049 -1.164174 -0.190678 19 6 0 2.360840 0.004678 0.358645 20 1 0 3.402434 0.003295 0.010588 21 1 0 2.219077 0.012109 1.446979 22 1 0 -2.622739 1.235915 -1.433277 23 1 0 -2.611207 -1.260533 -1.424847 --------------------------------------------------------------------- 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 383.3792163742 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\exo_TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.013307 0.000079 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) = -0.542982829012E-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 -0.000020744 -0.000165857 0.000108604 2 6 -0.000171883 0.000038604 -0.000014554 3 6 -0.000096169 -0.000085865 -0.000152047 4 6 0.000046297 0.000225634 0.000153434 5 6 0.000138678 0.000195340 0.000019546 6 1 -0.000048553 0.000043612 0.000057496 7 6 -0.000148103 -0.000328332 0.000103747 8 1 0.000079041 -0.000029871 0.000000265 9 1 0.000024710 0.000013162 0.000002427 10 1 0.000092788 0.000047177 -0.000066696 11 6 0.000007397 0.000008412 -0.000043271 12 1 -0.000014212 0.000013385 0.000036446 13 1 -0.000033006 -0.000004707 -0.000029453 14 6 -0.000014599 0.000022895 -0.000049078 15 1 0.000012079 -0.000004459 -0.000021960 16 1 0.000013167 -0.000006467 0.000008183 17 8 0.000029397 -0.000023470 -0.000034756 18 8 0.000098092 0.000046417 -0.000043512 19 6 0.000002415 -0.000003633 -0.000018869 20 1 0.000000518 0.000001795 0.000006988 21 1 -0.000006587 -0.000001868 -0.000004037 22 1 0.000003869 0.000006185 -0.000008092 23 1 0.000005408 -0.000008088 -0.000010812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328332 RMS 0.000080149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233204 RMS 0.000034171 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=1.268450360D-07 Lambda=-1.28014323D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00629489 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 -0.03477 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 -0.01184 -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 2.74523 -0.00005 0.00000 -0.00129 -0.00131 2.74392 R26 2.74407 -0.00006 0.00000 0.00108 0.00106 2.74513 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 -0.00241 1.38498 A11 2.15083 -0.00003 0.00000 -0.01111 -0.01113 2.13970 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 1.87444 0.00002 0.00000 0.00013 0.00015 1.87460 A48 1.87466 0.00001 0.00000 -0.00024 -0.00023 1.87443 A49 1.86193 -0.00005 0.00000 -0.00023 -0.00025 1.86169 A50 1.88826 0.00001 0.00000 0.00057 0.00057 1.88883 A51 1.89756 0.00002 0.00000 0.00064 0.00064 1.89820 A52 1.88878 0.00001 0.00000 -0.00046 -0.00045 1.88833 A53 1.89813 0.00001 0.00000 -0.00057 -0.00056 1.89757 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 0.00690 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 2.96935 -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 0.01474 -2.74236 D21 1.52067 -0.00001 0.00000 0.01521 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 -0.00147 -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 -1.35694 -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 -0.00719 -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 0.00445 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 -1.93288 -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 -0.02080 -2.16573 D79 0.01169 -0.00002 0.00000 -0.02176 -0.02176 -0.01007 D80 2.04010 -0.00001 0.00000 -0.02242 -0.02241 2.01768 D81 2.11057 -0.00001 0.00000 -0.02154 -0.02154 2.08903 D82 -2.01599 -0.00002 0.00000 -0.02250 -0.02250 -2.03850 D83 0.01241 -0.00002 0.00000 -0.02315 -0.02316 -0.01075 D84 0.05455 0.00001 0.00000 0.00504 0.00505 0.05960 D85 2.08319 0.00000 0.00000 0.00468 0.00467 2.08786 D86 -1.98969 0.00002 0.00000 0.00551 0.00551 -1.98418 D87 -0.05580 -0.00001 0.00000 -0.00213 -0.00213 -0.05793 D88 -2.08409 0.00000 0.00000 -0.00245 -0.00245 -2.08654 D89 1.98806 -0.00002 0.00000 -0.00180 -0.00180 1.98626 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.024136 0.001800 NO RMS Displacement 0.006299 0.001200 NO Predicted change in Energy=-6.447591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.044139 -0.624598 -0.728927 2 6 0 -1.128334 -1.339654 0.034249 3 6 0 -1.060851 1.365338 0.175385 4 6 0 -2.010634 0.779576 -0.655283 5 6 0 0.612246 -0.659767 -1.036391 6 1 0 0.329021 -1.330385 -1.824668 7 6 0 0.636244 0.738566 -0.958723 8 1 0 0.392166 1.497524 -1.678055 9 1 0 -0.878741 2.439300 0.140635 10 1 0 -0.990936 -2.409367 -0.119096 11 6 0 -0.682632 0.702354 1.475692 12 1 0 0.316116 1.054723 1.802980 13 1 0 -1.394644 1.047522 2.254347 14 6 0 -0.714280 -0.836050 1.392999 15 1 0 0.271754 -1.261569 1.668543 16 1 0 -1.433295 -1.233979 2.139335 17 8 0 1.719375 1.139026 -0.144077 18 8 0 1.675236 -1.186966 -0.271754 19 6 0 2.363263 -0.066617 0.346024 20 1 0 3.403741 -0.067313 -0.005264 21 1 0 2.224284 -0.123972 1.433255 22 1 0 -2.595337 1.376160 -1.348074 23 1 0 -2.654452 -1.116287 -1.479922 --------------------------------------------------------------------- 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 C 2.674350 2.153633 2.892871 3.016032 0.000000 6 H 2.707521 2.362106 3.633026 3.360563 1.072999 7 C 3.015870 2.901504 2.135223 2.664531 1.400693 8 H 3.367466 3.646023 2.358808 2.708314 2.261432 9 H 3.391424 3.788681 1.089847 2.160869 3.634920 10 H 2.160216 1.089349 3.786820 3.390669 2.544155 11 C 2.911159 2.538937 1.507778 2.512092 3.137298 12 H 3.847269 3.308759 2.154434 3.395958 3.330045 13 H 3.481056 3.270835 2.129438 2.986166 4.215614 14 C 2.513127 1.507070 2.539449 2.913115 2.773568 15 H 3.393664 2.153430 3.302423 3.843922 2.791911 16 H 2.995230 2.129684 3.279064 3.492508 3.820889 17 O 4.197196 3.779564 2.807656 3.781998 2.292949 18 O 3.789329 2.824350 3.768336 4.195238 1.411580 19 C 4.570783 3.729488 3.715396 4.566140 2.308454 20 H 5.523916 4.707453 4.692302 5.518623 3.034249 21 H 4.810934 3.830815 3.819999 4.807590 2.997481 22 H 2.165686 3.382094 2.162335 1.085242 3.811920 23 H 1.085465 2.161399 3.382021 2.165369 3.328129 6 7 8 9 10 6 H 0.000000 7 C 2.263803 0.000000 8 H 2.832412 1.073793 0.000000 9 H 4.419460 2.529084 2.410349 0.000000 10 H 2.411527 3.641726 4.427994 4.856915 0.000000 11 C 4.005976 2.768957 3.425435 2.199503 3.510158 12 H 4.341514 2.798114 3.509910 2.471463 4.171653 13 H 5.026314 3.813631 4.342693 2.582824 4.212635 14 C 3.418512 3.135909 4.012626 3.510467 2.199613 15 H 3.494358 3.322035 4.338988 4.165882 2.471332 16 H 4.339167 4.215672 5.036456 4.218449 2.584131 17 O 3.294763 1.413219 2.059877 2.919243 4.465144 18 O 2.060196 2.293273 3.290964 4.454511 2.937012 19 C 3.232206 2.309389 3.229344 4.102730 4.117702 20 H 3.789391 3.036044 3.783719 4.964277 4.981100 21 H 3.957463 2.997899 3.958050 4.227292 4.239158 22 H 4.013029 3.316812 3.008122 2.508630 4.291236 23 H 3.010946 3.813241 4.019098 4.292033 2.508225 11 12 13 14 15 11 C 0.000000 12 H 1.108503 0.000000 13 H 1.110138 1.769318 0.000000 14 C 1.540950 2.191991 2.180059 0.000000 15 H 2.192040 2.320614 2.907224 1.108717 0.000000 16 H 2.180207 2.900299 2.284725 1.110112 1.769068 17 O 2.929842 2.401516 3.931658 3.490875 3.338272 18 O 3.490364 3.343187 4.560514 2.933314 2.395846 19 C 3.338404 2.751533 4.359458 3.340577 2.747977 20 H 4.414075 3.749952 5.419705 4.416354 3.746627 21 H 3.022379 2.273131 3.891431 3.023877 2.271972 22 H 3.476508 4.302212 3.811444 3.993211 4.927252 23 H 3.991389 4.931025 4.495993 3.477999 4.300770 16 17 18 19 20 16 H 0.000000 17 O 4.558998 0.000000 18 O 3.934276 2.329912 0.000000 19 C 4.358045 1.452022 1.452658 0.000000 20 H 5.418240 2.076442 2.076624 1.098179 0.000000 21 H 3.886972 2.082805 2.082898 1.097577 1.861092 22 H 4.508346 4.485821 5.095673 5.435007 6.314720 23 H 3.821530 5.099145 4.495649 5.441815 6.322710 21 22 23 21 H 0.000000 22 H 5.763240 0.000000 23 H 5.768306 2.496632 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 -1.103759 -1.354940 0.094973 3 6 0 -1.085904 1.354489 0.106177 4 6 0 -2.020937 0.712252 -0.699095 5 6 0 0.629353 -0.695477 -1.000273 6 1 0 0.362094 -1.408225 -1.756507 7 6 0 0.627676 0.705176 -0.989821 8 1 0 0.373362 1.424144 -1.745759 9 1 0 -0.923089 2.428699 0.020555 10 1 0 -0.946296 -2.428087 -0.006233 11 6 0 -0.701998 0.761707 1.438325 12 1 0 0.288630 1.147597 1.752213 13 1 0 -1.423867 1.130757 2.196687 14 6 0 -0.705410 -0.779214 1.429557 15 1 0 0.286827 -1.172901 1.729106 16 1 0 -1.420682 -1.153959 2.191331 17 8 0 1.699463 1.164028 -0.191124 18 8 0 1.698025 -1.165830 -0.207011 19 6 0 2.362698 -0.004719 0.358892 20 1 0 3.404692 -0.003231 0.012130 21 1 0 2.219563 -0.012364 1.447068 22 1 0 -2.613006 1.264100 -1.422052 23 1 0 -2.626384 -1.232467 -1.434164 --------------------------------------------------------------------- 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 383.3348083579 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\exo_TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005510 0.000053 0.001890 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) = -0.542936072588E-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 0.000079902 0.000130878 -0.000108304 2 6 0.000164954 -0.000038076 0.000043598 3 6 -0.000072556 0.000045731 0.000109124 4 6 0.000061797 -0.000150730 -0.000036777 5 6 -0.000189581 0.000000937 -0.000052751 6 1 0.000053445 -0.000045329 -0.000059995 7 6 0.000207419 0.000215527 -0.000168743 8 1 -0.000047025 0.000039688 0.000022844 9 1 0.000020058 -0.000053862 -0.000034129 10 1 -0.000101292 -0.000052924 0.000077169 11 6 0.000014599 0.000001101 0.000021352 12 1 -0.000000253 -0.000004269 -0.000015706 13 1 0.000012419 -0.000005427 0.000017426 14 6 0.000020258 -0.000048177 0.000059020 15 1 -0.000012334 -0.000001518 0.000014444 16 1 -0.000016817 0.000015264 -0.000005923 17 8 -0.000065561 0.000021108 0.000008275 18 8 -0.000111885 -0.000062551 0.000058201 19 6 -0.000010964 -0.000005263 0.000028948 20 1 -0.000001715 -0.000002003 -0.000005859 21 1 0.000004701 0.000001167 0.000003699 22 1 -0.000006395 -0.000008085 0.000009706 23 1 -0.000003172 0.000006813 0.000014379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215527 RMS 0.000070263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118175 RMS 0.000031567 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 0.14052 RFO step: Lambda0=2.023145654D-08 Lambda=-7.29648889D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00298215 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 2.74392 0.00005 0.00000 0.00062 0.00062 2.74454 R26 2.74513 0.00004 0.00000 -0.00048 -0.00049 2.74464 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 2.13970 0.00004 0.00000 0.00555 0.00554 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 2.14619 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 1.87460 -0.00003 0.00000 -0.00009 -0.00008 1.87452 A48 1.87443 -0.00003 0.00000 0.00010 0.00010 1.87453 A49 1.86169 0.00004 0.00000 0.00012 0.00011 1.86180 A50 1.88883 0.00000 0.00000 -0.00027 -0.00027 1.88856 A51 1.89820 -0.00001 0.00000 -0.00030 -0.00030 1.89790 A52 1.88833 -0.00001 0.00000 0.00021 0.00021 1.88853 A53 1.89757 -0.00001 0.00000 0.00028 0.00028 1.89785 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 0.00938 -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 0.05960 -0.00001 0.00000 -0.00237 -0.00237 0.05722 D85 2.08786 0.00000 0.00000 -0.00221 -0.00221 2.08565 D86 -1.98418 -0.00001 0.00000 -0.00260 -0.00260 -1.98678 D87 -0.05793 0.00001 0.00000 0.00093 0.00093 -0.05700 D88 -2.08654 0.00000 0.00000 0.00108 0.00109 -2.08545 D89 1.98626 0.00001 0.00000 0.00078 0.00078 1.98704 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.010964 0.001800 NO RMS Displacement 0.002981 0.001200 NO Predicted change in Energy=-3.650179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040842 -0.624959 -0.730233 2 6 0 -1.122532 -1.338045 0.032668 3 6 0 -1.065529 1.367095 0.178092 4 6 0 -2.011417 0.779012 -0.654702 5 6 0 0.609352 -0.660235 -1.036664 6 1 0 0.331227 -1.329237 -1.828664 7 6 0 0.638150 0.738304 -0.961037 8 1 0 0.390129 1.499237 -1.676437 9 1 0 -0.884350 2.440937 0.142492 10 1 0 -0.985854 -2.408352 -0.118691 11 6 0 -0.681980 0.703859 1.476348 12 1 0 0.318365 1.056201 1.799051 13 1 0 -1.390095 1.048828 2.258620 14 6 0 -0.713935 -0.834543 1.393480 15 1 0 0.270463 -1.260575 1.673580 16 1 0 -1.436926 -1.231954 2.136264 17 8 0 1.719774 1.137220 -0.144984 18 8 0 1.671444 -1.188960 -0.270478 19 6 0 2.361626 -0.069549 0.345986 20 1 0 3.401999 -0.072204 -0.005641 21 1 0 2.222929 -0.125353 1.433322 22 1 0 -2.597310 1.374607 -1.347489 23 1 0 -2.649517 -1.117765 -1.481671 --------------------------------------------------------------------- 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 C 2.668085 2.145302 2.896711 3.014259 0.000000 6 H 2.707263 2.361789 3.639809 3.363165 1.073397 7 C 3.014756 2.898046 2.143716 2.667527 1.400879 8 H 3.364094 3.641339 2.361288 2.707414 2.262893 9 H 3.390994 3.788072 1.089600 2.160508 3.638520 10 H 2.160434 1.089564 3.787933 3.390925 2.538360 11 C 2.912260 2.539226 1.507469 2.512851 3.137439 12 H 3.845703 3.305859 2.153910 3.394940 3.327478 13 H 3.486871 3.274693 2.129609 2.991034 4.216348 14 C 2.512919 1.507406 2.539291 2.912399 2.772557 15 H 3.394769 2.153840 3.305452 3.845489 2.796548 16 H 2.991648 2.129605 3.275276 3.487622 3.818585 17 O 4.194046 3.773221 2.813385 3.782844 2.293246 18 O 3.782928 2.814325 3.771692 4.193329 1.412314 19 C 4.566011 3.721103 3.719883 4.565626 2.308917 20 H 5.518614 4.698426 4.697250 5.518235 3.034414 21 H 4.807319 3.824207 3.823214 4.807016 2.998426 22 H 2.165393 3.382053 2.161899 1.085339 3.810496 23 H 1.085358 2.161811 3.382064 2.165366 3.320782 6 7 8 9 10 6 H 0.000000 7 C 2.263119 0.000000 8 H 2.833180 1.073466 0.000000 9 H 4.424624 2.536679 2.412384 0.000000 10 H 2.413130 3.639832 4.425963 4.857378 0.000000 11 C 4.010383 2.772143 3.423754 2.199446 3.510320 12 H 4.341750 2.796678 3.504347 2.471478 4.169154 13 H 5.032299 3.817904 4.342434 2.582972 4.215105 14 C 3.423345 3.137791 4.011218 3.510382 2.199426 15 H 3.503444 3.327449 4.342061 4.168814 2.471429 16 H 4.342405 4.216768 5.033311 4.215518 2.583061 17 O 3.293365 1.412440 2.060184 2.926393 4.460067 18 O 2.060050 2.293233 3.293158 4.458563 2.927659 19 C 3.230858 2.308962 3.230802 4.108565 4.109933 20 H 3.785920 3.034562 3.785808 4.970977 4.972286 21 H 3.958336 2.998397 3.958414 4.231698 4.232861 22 H 4.014802 3.320004 3.008078 2.508254 4.291563 23 H 3.008314 3.811142 4.015729 4.291629 2.508207 11 12 13 14 15 11 C 0.000000 12 H 1.108590 0.000000 13 H 1.110126 1.769207 0.000000 14 C 1.540964 2.192041 2.180080 0.000000 15 H 2.192042 2.320665 2.903974 1.108602 0.000000 16 H 2.180093 2.903517 2.284541 1.110127 1.769201 17 O 2.930007 2.397871 3.931464 3.489650 3.340225 18 O 3.488950 3.339839 4.558186 2.929914 2.397340 19 C 3.337577 2.748387 4.357103 3.337894 2.748457 20 H 4.413327 3.746867 5.417357 4.413572 3.746803 21 H 3.021249 2.270946 3.887642 3.021540 2.271250 22 H 3.477420 4.301542 3.816743 3.992538 4.929013 23 H 3.992416 4.929258 4.502226 3.477525 4.301428 16 17 18 19 20 16 H 0.000000 17 O 4.558710 0.000000 18 O 3.931440 2.330065 0.000000 19 C 4.357211 1.452349 1.452399 0.000000 20 H 5.417378 2.076537 2.076561 1.098192 0.000000 21 H 3.887574 2.082860 2.082865 1.097565 1.861087 22 H 4.503020 4.487715 5.094516 5.435485 6.315500 23 H 3.817442 5.095330 4.488069 5.436050 6.316067 21 22 23 21 H 0.000000 22 H 5.763462 0.000000 23 H 5.763921 2.496527 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 -0.701913 -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 6 0 0.628059 -0.699440 -0.997066 6 1 0 0.367341 -1.414917 -1.753571 7 6 0 0.628358 0.701438 -0.995537 8 1 0 0.368610 1.418261 -1.751198 9 1 0 -0.933478 2.428741 0.010362 10 1 0 -0.936171 -2.428635 0.006097 11 6 0 -0.702786 0.769127 1.435152 12 1 0 0.288673 1.158318 1.742580 13 1 0 -1.421533 1.140518 2.195317 14 6 0 -0.703393 -0.771837 1.433790 15 1 0 0.287982 -1.162346 1.739856 16 1 0 -1.421893 -1.144023 2.193801 17 8 0 1.697715 1.164879 -0.197611 18 8 0 1.696786 -1.165185 -0.199861 19 6 0 2.361280 -0.000925 0.359076 20 1 0 3.403213 -0.001016 0.012088 21 1 0 2.218386 -0.001945 1.447299 22 1 0 -2.617302 1.250470 -1.427606 23 1 0 -2.618723 -1.246056 -1.429740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999743 1.0978493 1.0232354 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 383.3665357087 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\exo_TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002524 -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) = -0.543298288403E-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 -0.000010872 -0.000014267 0.000000810 2 6 0.000005867 0.000003379 -0.000002004 3 6 -0.000016993 0.000002218 -0.000000363 4 6 0.000005070 0.000026754 0.000013315 5 6 0.000015833 0.000008078 0.000012970 6 1 -0.000007810 0.000006519 -0.000001328 7 6 -0.000013922 -0.000028898 -0.000008791 8 1 0.000011449 -0.000001585 0.000008794 9 1 0.000000448 -0.000003487 -0.000000668 10 1 0.000004179 0.000000385 -0.000002045 11 6 0.000001423 0.000002542 -0.000005363 12 1 -0.000000980 0.000000245 0.000000790 13 1 -0.000001043 -0.000000295 -0.000001043 14 6 -0.000000905 0.000002242 -0.000005544 15 1 0.000000071 -0.000001341 0.000001138 16 1 -0.000001415 0.000001314 -0.000001415 17 8 -0.000009160 -0.000001681 -0.000006992 18 8 0.000018278 0.000001323 0.000001626 19 6 0.000000829 -0.000003256 -0.000002726 20 1 0.000000000 0.000000405 0.000000398 21 1 -0.000000504 -0.000000685 -0.000000118 22 1 -0.000000173 0.000000658 -0.000000040 23 1 0.000000331 -0.000000566 -0.000001402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028898 RMS 0.000007717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014827 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 0.16355 -0.16263 0.14105 RFO step: Lambda0=1.208556748D-09 Lambda=-8.01179129D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045836 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 2.74454 0.00000 0.00000 0.00007 0.00007 2.74462 R26 2.74464 -0.00001 0.00000 -0.00009 -0.00009 2.74455 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 2.14619 -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 1.87452 0.00001 0.00000 0.00001 0.00001 1.87452 A48 1.87453 0.00000 0.00000 -0.00001 -0.00001 1.87452 A49 1.86180 0.00000 0.00000 0.00000 0.00000 1.86180 A50 1.88856 0.00000 0.00000 -0.00003 -0.00003 1.88853 A51 1.89790 0.00000 0.00000 -0.00004 -0.00004 1.89786 A52 1.88853 0.00000 0.00000 0.00003 0.00003 1.88856 A53 1.89785 0.00000 0.00000 0.00004 0.00004 1.89789 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 0.00002 -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 1.80698 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 0.00063 D76 2.15548 0.00000 0.00000 0.00134 0.00134 2.15682 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 0.05722 0.00000 0.00000 -0.00017 -0.00017 0.05705 D85 2.08565 0.00000 0.00000 -0.00015 -0.00015 2.08550 D86 -1.98678 0.00000 0.00000 -0.00020 -0.00020 -1.98698 D87 -0.05700 0.00000 0.00000 -0.00012 -0.00012 -0.05712 D88 -2.08545 0.00000 0.00000 -0.00010 -0.00010 -2.08555 D89 1.98704 0.00000 0.00000 -0.00014 -0.00014 1.98690 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=-3.945759D-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(1,23) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,5) 2.1453 -DE/DX = 0.0 ! ! R5 R(2,6) 2.3618 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5074 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R9 R(3,7) 2.1437 -DE/DX = 0.0 ! ! R10 R(3,8) 2.3613 -DE/DX = 0.0 ! ! R11 R(3,9) 1.0896 -DE/DX = 0.0 ! ! R12 R(3,11) 1.5075 -DE/DX = 0.0 ! ! R13 R(4,22) 1.0853 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0734 -DE/DX = 0.0 ! ! R15 R(5,7) 1.4009 -DE/DX = 0.0 ! ! R16 R(5,18) 1.4123 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0735 -DE/DX = 0.0 ! ! R18 R(7,17) 1.4124 -DE/DX = 0.0 ! ! R19 R(8,9) 2.4124 -DE/DX = 0.0 ! ! R20 R(11,12) 1.1086 -DE/DX = 0.0 ! ! R21 R(11,13) 1.1101 -DE/DX = 0.0 ! ! R22 R(11,14) 1.541 -DE/DX = 0.0 ! ! R23 R(14,15) 1.1086 -DE/DX = 0.0 ! ! R24 R(14,16) 1.1101 -DE/DX = 0.0 ! ! R25 R(17,19) 1.4523 -DE/DX = 0.0 ! ! R26 R(18,19) 1.4524 -DE/DX = 0.0 ! ! R27 R(19,20) 1.0982 -DE/DX = 0.0 ! ! R28 R(19,21) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9467 -DE/DX = 0.0 ! ! A2 A(2,1,23) 121.1533 -DE/DX = 0.0 ! ! A3 A(4,1,23) 120.1466 -DE/DX = 0.0 ! ! A4 A(1,2,5) 95.6031 -DE/DX = 0.0 ! ! A5 A(1,2,6) 88.4072 -DE/DX = 0.0 ! ! A6 A(1,2,10) 120.6871 -DE/DX = 0.0 ! ! A7 A(1,2,14) 120.197 -DE/DX = 0.0 ! ! A8 A(5,2,10) 98.0394 -DE/DX = 0.0 ! ! A9 A(5,2,14) 97.2166 -DE/DX = 0.0 ! ! A10 A(6,2,10) 79.4536 -DE/DX = 0.0 ! ! A11 A(6,2,14) 122.9132 -DE/DX = 0.0 ! ! A12 A(10,2,14) 114.8043 -DE/DX = 0.0 ! ! A13 A(4,3,7) 95.641 -DE/DX = 0.0 ! ! A14 A(4,3,8) 88.4323 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.6824 -DE/DX = 0.0 ! ! A16 A(4,3,11) 120.1802 -DE/DX = 0.0 ! ! A17 A(7,3,9) 98.0227 -DE/DX = 0.0 ! ! A18 A(7,3,11) 97.2603 -DE/DX = 0.0 ! ! A19 A(8,3,11) 122.9673 -DE/DX = 0.0 ! ! A20 A(9,3,11) 114.7989 -DE/DX = 0.0 ! ! A21 A(1,4,3) 117.9405 -DE/DX = 0.0 ! ! A22 A(1,4,22) 120.1506 -DE/DX = 0.0 ! ! A23 A(3,4,22) 121.1543 -DE/DX = 0.0 ! ! A24 A(2,5,7) 107.7647 -DE/DX = 0.0 ! ! A25 A(2,5,18) 102.6155 -DE/DX = 0.0 ! ! A26 A(6,5,7) 131.8648 -DE/DX = 0.0 ! ! A27 A(6,5,18) 111.2115 -DE/DX = 0.0 ! ! A28 A(7,5,18) 109.2079 -DE/DX = 0.0 ! ! A29 A(3,7,5) 107.7689 -DE/DX = 0.0 ! ! A30 A(3,7,17) 102.635 -DE/DX = 0.0 ! ! A31 A(5,7,8) 131.8317 -DE/DX = 0.0 ! ! A32 A(5,7,17) 109.2015 -DE/DX = 0.0 ! ! A33 A(8,7,17) 111.209 -DE/DX = 0.0 ! ! A34 A(7,8,9) 84.0466 -DE/DX = 0.0 ! ! A35 A(3,11,12) 109.9043 -DE/DX = 0.0 ! ! A36 A(3,11,13) 107.9303 -DE/DX = 0.0 ! ! A37 A(3,11,14) 112.8081 -DE/DX = 0.0 ! ! A38 A(12,11,13) 105.7653 -DE/DX = 0.0 ! ! A39 A(12,11,14) 110.5893 -DE/DX = 0.0 ! ! A40 A(13,11,14) 109.5664 -DE/DX = 0.0 ! ! A41 A(2,14,11) 112.8072 -DE/DX = 0.0 ! ! A42 A(2,14,15) 109.9024 -DE/DX = 0.0 ! ! A43 A(2,14,16) 107.934 -DE/DX = 0.0 ! ! A44 A(11,14,15) 110.5887 -DE/DX = 0.0 ! ! A45 A(11,14,16) 109.5673 -DE/DX = 0.0 ! ! A46 A(15,14,16) 105.764 -DE/DX = 0.0 ! ! A47 A(7,17,19) 107.4018 -DE/DX = 0.0 ! ! A48 A(5,18,19) 107.4028 -DE/DX = 0.0 ! ! A49 A(17,19,18) 106.6732 -DE/DX = 0.0 ! ! A50 A(17,19,20) 108.2065 -DE/DX = 0.0 ! ! A51 A(17,19,21) 108.7416 -DE/DX = 0.0 ! ! A52 A(18,19,20) 108.2049 -DE/DX = 0.0 ! ! A53 A(18,19,21) 108.7386 -DE/DX = 0.0 ! ! A54 A(20,19,21) 115.8996 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -66.4476 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -92.5152 -DE/DX = 0.0 ! ! D3 D(4,1,2,10) -169.2523 -DE/DX = 0.0 ! ! D4 D(4,1,2,14) 35.2727 -DE/DX = 0.0 ! ! D5 D(23,1,2,5) 103.6215 -DE/DX = 0.0 ! ! D6 D(23,1,2,6) 77.5539 -DE/DX = 0.0 ! ! D7 D(23,1,2,10) 0.8168 -DE/DX = 0.0 ! ! D8 D(23,1,2,14) -154.6582 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0131 -DE/DX = 0.0 ! ! D10 D(2,1,4,22) 170.1782 -DE/DX = 0.0 ! ! D11 D(23,1,4,3) -170.1599 -DE/DX = 0.0 ! ! D12 D(23,1,4,22) 0.0052 -DE/DX = 0.0 ! ! D13 D(1,2,5,7) 58.2643 -DE/DX = 0.0 ! ! D14 D(1,2,5,18) 173.4606 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) -179.6122 -DE/DX = 0.0 ! ! D16 D(10,2,5,18) -64.4158 -DE/DX = 0.0 ! ! D17 D(14,2,5,7) -63.1919 -DE/DX = 0.0 ! ! D18 D(14,2,5,18) 52.0044 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) -33.5876 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -157.5022 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) 87.6088 -DE/DX = 0.0 ! ! D22 D(5,2,14,11) 67.2226 -DE/DX = 0.0 ! ! D23 D(5,2,14,15) -56.6921 -DE/DX = 0.0 ! ! D24 D(5,2,14,16) -171.5811 -DE/DX = 0.0 ! ! D25 D(6,2,14,11) 76.1893 -DE/DX = 0.0 ! ! D26 D(6,2,14,15) -47.7254 -DE/DX = 0.0 ! ! D27 D(6,2,14,16) -162.6144 -DE/DX = 0.0 ! ! D28 D(10,2,14,11) 169.5688 -DE/DX = 0.0 ! ! D29 D(10,2,14,15) 45.6541 -DE/DX = 0.0 ! ! D30 D(10,2,14,16) -69.2349 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) 66.4833 -DE/DX = 0.0 ! ! D32 D(7,3,4,22) -103.5781 -DE/DX = 0.0 ! ! D33 D(8,3,4,1) 92.5574 -DE/DX = 0.0 ! ! D34 D(8,3,4,22) -77.504 -DE/DX = 0.0 ! ! D35 D(9,3,4,1) 169.291 -DE/DX = 0.0 ! ! D36 D(9,3,4,22) -0.7704 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) -35.308 -DE/DX = 0.0 ! ! D38 D(11,3,4,22) 154.6306 -DE/DX = 0.0 ! ! D39 D(4,3,7,5) -58.2656 -DE/DX = 0.0 ! ! D40 D(4,3,7,17) -173.4655 -DE/DX = 0.0 ! ! D41 D(9,3,7,5) 179.6106 -DE/DX = 0.0 ! ! D42 D(9,3,7,17) 64.4107 -DE/DX = 0.0 ! ! D43 D(11,3,7,5) 63.1898 -DE/DX = 0.0 ! ! D44 D(11,3,7,17) -52.0101 -DE/DX = 0.0 ! ! D45 D(4,3,11,12) 157.5658 -DE/DX = 0.0 ! ! D46 D(4,3,11,13) -87.5448 -DE/DX = 0.0 ! ! D47 D(4,3,11,14) 33.6484 -DE/DX = 0.0 ! ! D48 D(7,3,11,12) 56.6879 -DE/DX = 0.0 ! ! D49 D(7,3,11,13) 171.5774 -DE/DX = 0.0 ! ! D50 D(7,3,11,14) -67.2295 -DE/DX = 0.0 ! ! D51 D(8,3,11,12) 47.7212 -DE/DX = 0.0 ! ! D52 D(8,3,11,13) 162.6106 -DE/DX = 0.0 ! ! D53 D(8,3,11,14) -76.1963 -DE/DX = 0.0 ! ! D54 D(9,3,11,12) -45.6601 -DE/DX = 0.0 ! ! D55 D(9,3,11,13) 69.2293 -DE/DX = 0.0 ! ! D56 D(9,3,11,14) -169.5776 -DE/DX = 0.0 ! ! D57 D(2,5,7,3) -0.0005 -DE/DX = 0.0 ! ! D58 D(2,5,7,8) -103.5408 -DE/DX = 0.0 ! ! D59 D(2,5,7,17) 110.7829 -DE/DX = 0.0 ! ! D60 D(6,5,7,3) 103.4784 -DE/DX = 0.0 ! ! D61 D(6,5,7,8) -0.0619 -DE/DX = 0.0 ! ! D62 D(6,5,7,17) -145.7381 -DE/DX = 0.0 ! ! D63 D(18,5,7,3) -110.7622 -DE/DX = 0.0 ! ! D64 D(18,5,7,8) 145.6975 -DE/DX = 0.0 ! ! D65 D(18,5,7,17) 0.0212 -DE/DX = 0.0 ! ! D66 D(2,5,18,19) -112.0944 -DE/DX = 0.0 ! ! D67 D(6,5,18,19) 155.3409 -DE/DX = 0.0 ! ! D68 D(7,5,18,19) 2.0515 -DE/DX = 0.0 ! ! D69 D(5,7,8,9) 131.2598 -DE/DX = 0.0 ! ! D70 D(9,7,8,3) -19.1516 -DE/DX = 0.0 ! ! D71 D(17,7,8,9) -83.5733 -DE/DX = 0.0 ! ! D72 D(3,7,17,19) 112.0722 -DE/DX = 0.0 ! ! D73 D(5,7,17,19) -2.0853 -DE/DX = 0.0 ! ! D74 D(8,7,17,19) -155.2988 -DE/DX = 0.0 ! ! D75 D(3,11,14,2) -0.0356 -DE/DX = 0.0 ! ! D76 D(3,11,14,15) 123.4998 -DE/DX = 0.0 ! ! D77 D(3,11,14,16) -120.2992 -DE/DX = 0.0 ! ! D78 D(12,11,14,2) -123.5746 -DE/DX = 0.0 ! ! D79 D(12,11,14,15) -0.0391 -DE/DX = 0.0 ! ! D80 D(12,11,14,16) 116.1618 -DE/DX = 0.0 ! ! D81 D(13,11,14,2) 120.2232 -DE/DX = 0.0 ! ! D82 D(13,11,14,15) -116.2414 -DE/DX = 0.0 ! ! D83 D(13,11,14,16) -0.0404 -DE/DX = 0.0 ! ! D84 D(7,17,19,18) 3.2786 -DE/DX = 0.0 ! ! D85 D(7,17,19,20) 119.4991 -DE/DX = 0.0 ! ! D86 D(7,17,19,21) -113.8344 -DE/DX = 0.0 ! ! D87 D(5,18,19,17) -3.2661 -DE/DX = 0.0 ! ! D88 D(5,18,19,20) -119.4875 -DE/DX = 0.0 ! ! D89 D(5,18,19,21) 113.849 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040842 -0.624959 -0.730233 2 6 0 -1.122532 -1.338045 0.032668 3 6 0 -1.065529 1.367095 0.178092 4 6 0 -2.011417 0.779012 -0.654702 5 6 0 0.609352 -0.660235 -1.036664 6 1 0 0.331227 -1.329237 -1.828664 7 6 0 0.638150 0.738304 -0.961037 8 1 0 0.390129 1.499237 -1.676437 9 1 0 -0.884350 2.440937 0.142492 10 1 0 -0.985854 -2.408352 -0.118691 11 6 0 -0.681980 0.703859 1.476348 12 1 0 0.318365 1.056201 1.799051 13 1 0 -1.390095 1.048828 2.258620 14 6 0 -0.713935 -0.834543 1.393480 15 1 0 0.270463 -1.260575 1.673580 16 1 0 -1.436926 -1.231954 2.136264 17 8 0 1.719774 1.137220 -0.144984 18 8 0 1.671444 -1.188960 -0.270478 19 6 0 2.361626 -0.069549 0.345986 20 1 0 3.401999 -0.072204 -0.005641 21 1 0 2.222929 -0.125353 1.433322 22 1 0 -2.597310 1.374607 -1.347489 23 1 0 -2.649517 -1.117765 -1.481671 --------------------------------------------------------------------- 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 C 2.668085 2.145302 2.896711 3.014259 0.000000 6 H 2.707263 2.361789 3.639809 3.363165 1.073397 7 C 3.014756 2.898046 2.143716 2.667527 1.400879 8 H 3.364094 3.641339 2.361288 2.707414 2.262893 9 H 3.390994 3.788072 1.089600 2.160508 3.638520 10 H 2.160434 1.089564 3.787933 3.390925 2.538360 11 C 2.912260 2.539226 1.507469 2.512851 3.137439 12 H 3.845703 3.305859 2.153910 3.394940 3.327478 13 H 3.486871 3.274693 2.129609 2.991034 4.216348 14 C 2.512919 1.507406 2.539291 2.912399 2.772557 15 H 3.394769 2.153840 3.305452 3.845489 2.796548 16 H 2.991648 2.129605 3.275276 3.487622 3.818585 17 O 4.194046 3.773221 2.813385 3.782844 2.293246 18 O 3.782928 2.814325 3.771692 4.193329 1.412314 19 C 4.566011 3.721103 3.719883 4.565626 2.308917 20 H 5.518614 4.698426 4.697250 5.518235 3.034414 21 H 4.807319 3.824207 3.823214 4.807016 2.998426 22 H 2.165393 3.382053 2.161899 1.085339 3.810496 23 H 1.085358 2.161811 3.382064 2.165366 3.320782 6 7 8 9 10 6 H 0.000000 7 C 2.263119 0.000000 8 H 2.833180 1.073466 0.000000 9 H 4.424624 2.536679 2.412384 0.000000 10 H 2.413130 3.639832 4.425963 4.857378 0.000000 11 C 4.010383 2.772143 3.423754 2.199446 3.510320 12 H 4.341750 2.796678 3.504347 2.471478 4.169154 13 H 5.032299 3.817904 4.342434 2.582972 4.215105 14 C 3.423345 3.137791 4.011218 3.510382 2.199426 15 H 3.503444 3.327449 4.342061 4.168814 2.471429 16 H 4.342405 4.216768 5.033311 4.215518 2.583061 17 O 3.293365 1.412440 2.060184 2.926393 4.460067 18 O 2.060050 2.293233 3.293158 4.458563 2.927659 19 C 3.230858 2.308962 3.230802 4.108565 4.109933 20 H 3.785920 3.034562 3.785808 4.970977 4.972286 21 H 3.958336 2.998397 3.958414 4.231698 4.232861 22 H 4.014802 3.320004 3.008078 2.508254 4.291563 23 H 3.008314 3.811142 4.015729 4.291629 2.508207 11 12 13 14 15 11 C 0.000000 12 H 1.108590 0.000000 13 H 1.110126 1.769207 0.000000 14 C 1.540964 2.192041 2.180080 0.000000 15 H 2.192042 2.320665 2.903974 1.108602 0.000000 16 H 2.180093 2.903517 2.284541 1.110127 1.769201 17 O 2.930007 2.397871 3.931464 3.489650 3.340225 18 O 3.488950 3.339839 4.558186 2.929914 2.397340 19 C 3.337577 2.748387 4.357103 3.337894 2.748457 20 H 4.413327 3.746867 5.417357 4.413572 3.746803 21 H 3.021249 2.270946 3.887642 3.021540 2.271250 22 H 3.477420 4.301542 3.816743 3.992538 4.929013 23 H 3.992416 4.929258 4.502226 3.477525 4.301428 16 17 18 19 20 16 H 0.000000 17 O 4.558710 0.000000 18 O 3.931440 2.330065 0.000000 19 C 4.357211 1.452349 1.452399 0.000000 20 H 5.417378 2.076537 2.076561 1.098192 0.000000 21 H 3.887574 2.082860 2.082865 1.097565 1.861087 22 H 4.503020 4.487715 5.094516 5.435485 6.315500 23 H 3.817442 5.095330 4.488069 5.436050 6.316067 21 22 23 21 H 0.000000 22 H 5.763462 0.000000 23 H 5.763921 2.496527 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 -0.701913 -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 6 0 0.628059 -0.699440 -0.997066 6 1 0 0.367341 -1.414917 -1.753571 7 6 0 0.628358 0.701438 -0.995537 8 1 0 0.368610 1.418261 -1.751198 9 1 0 -0.933478 2.428741 0.010362 10 1 0 -0.936171 -2.428635 0.006097 11 6 0 -0.702786 0.769127 1.435152 12 1 0 0.288673 1.158318 1.742580 13 1 0 -1.421533 1.140518 2.195317 14 6 0 -0.703393 -0.771837 1.433790 15 1 0 0.287982 -1.162346 1.739856 16 1 0 -1.421893 -1.144023 2.193801 17 8 0 1.697715 1.164879 -0.197611 18 8 0 1.696786 -1.165185 -0.199861 19 6 0 2.361280 -0.000925 0.359076 20 1 0 3.403213 -0.001016 0.012088 21 1 0 2.218386 -0.001945 1.447299 22 1 0 -2.617302 1.250470 -1.427606 23 1 0 -2.618723 -1.246056 -1.429740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999743 1.0978493 1.0232354 ********************************************************************** 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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97186 -0.94749 1 1 C 1S 0.05037 0.35477 -0.01514 0.14081 0.38589 2 1PX 0.02395 0.08930 -0.00893 0.01433 -0.01125 3 1PY 0.00884 0.06360 0.01131 0.03214 0.09412 4 1PZ 0.01354 0.07427 -0.00402 -0.03797 -0.02263 5 2 C 1S 0.07565 0.34940 -0.04565 -0.01455 0.04620 6 1PX 0.01825 -0.03879 -0.01513 -0.02031 -0.12754 7 1PY 0.02591 0.10885 0.00246 -0.00152 0.03223 8 1PZ 0.00113 0.00657 0.00276 -0.13299 -0.13711 9 3 C 1S 0.07573 0.34948 0.04550 -0.01372 0.04126 10 1PX 0.01826 -0.03893 0.01521 -0.02024 -0.12723 11 1PY -0.02594 -0.10879 0.00253 0.00180 -0.03204 12 1PZ 0.00108 0.00640 -0.00276 -0.13304 -0.13708 13 4 C 1S 0.05038 0.35477 0.01490 0.14119 0.38327 14 1PX 0.02396 0.08925 0.00890 0.01445 -0.01222 15 1PY -0.00888 -0.06382 0.01134 -0.03182 -0.09594 16 1PZ 0.01353 0.07417 0.00399 -0.03792 -0.02347 17 5 C 1S 0.29184 0.07898 -0.15744 0.36382 -0.22026 18 1PX 0.13052 -0.09778 -0.11548 -0.00266 -0.01736 19 1PY 0.06988 0.01772 0.11120 0.07835 -0.04203 20 1PZ 0.10491 -0.00694 -0.08458 -0.04900 0.00414 21 6 H 1S 0.07241 0.05045 -0.06544 0.16171 -0.08307 22 7 C 1S 0.29177 0.07916 0.15749 0.36396 -0.22113 23 1PX 0.13042 -0.09777 0.11562 -0.00275 -0.01684 24 1PY -0.07022 -0.01754 0.11087 -0.07816 0.04141 25 1PZ 0.10468 -0.00689 0.08477 -0.04920 0.00422 26 8 H 1S 0.07241 0.05051 0.06543 0.16184 -0.08383 27 9 H 1S 0.02721 0.11189 0.02570 0.00029 -0.00175 28 10 H 1S 0.02717 0.11184 -0.02572 -0.00011 0.00061 29 11 C 1S 0.08110 0.32370 0.02492 -0.30779 -0.28482 30 1PX 0.01142 -0.03524 0.00484 -0.00653 -0.03075 31 1PY -0.01306 -0.04988 0.01505 0.05641 0.04943 32 1PZ -0.02368 -0.07938 -0.01044 -0.03815 -0.04015 33 12 H 1S 0.04720 0.11257 0.02048 -0.14374 -0.13480 34 13 H 1S 0.02516 0.12583 0.00894 -0.14063 -0.12465 35 14 C 1S 0.08108 0.32365 -0.02510 -0.30817 -0.28239 36 1PX 0.01142 -0.03521 -0.00479 -0.00653 -0.03109 37 1PY 0.01311 0.05008 0.01499 -0.05612 -0.05078 38 1PZ -0.02364 -0.07926 0.01051 -0.03810 -0.04109 39 15 H 1S 0.04719 0.11256 -0.02054 -0.14389 -0.13369 40 16 H 1S 0.02515 0.12579 -0.00901 -0.14081 -0.12352 41 17 O 1S 0.47119 -0.14672 0.62435 -0.04706 0.05246 42 1PX -0.05747 -0.03529 -0.05467 -0.16514 0.14901 43 1PY -0.21073 0.05206 -0.08861 0.04800 -0.05403 44 1PZ -0.03238 -0.00503 -0.03469 -0.15661 0.10304 45 18 O 1S 0.47144 -0.14709 -0.62414 -0.04700 0.05154 46 1PX -0.05735 -0.03527 0.05466 -0.16510 0.14848 47 1PY 0.21087 -0.05207 -0.08855 -0.04754 0.05348 48 1PZ -0.03204 -0.00509 0.03460 -0.15671 0.10290 49 19 C 1S 0.33187 -0.11908 0.00019 -0.34952 0.29631 50 1PX -0.15155 0.02325 0.00005 -0.02436 0.03455 51 1PY 0.00014 0.00002 0.25060 0.00003 0.00033 52 1PZ -0.11791 0.04122 0.00020 -0.04429 0.00187 53 20 H 1S 0.10120 -0.04737 0.00007 -0.15738 0.14585 54 21 H 1S 0.10829 -0.02762 0.00007 -0.18246 0.12009 55 22 H 1S 0.01265 0.10627 0.00630 0.06586 0.16389 56 23 H 1S 0.01265 0.10627 -0.00637 0.06570 0.16510 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S -0.23583 -0.07759 0.00993 -0.29725 -0.19344 2 1PX -0.07871 0.02542 0.00861 -0.01654 0.17496 3 1PY 0.17002 -0.01744 -0.00547 0.19936 -0.22367 4 1PZ -0.06388 -0.01097 -0.02746 0.01135 0.15024 5 2 C 1S -0.45372 -0.02342 -0.05784 -0.06529 0.36557 6 1PX 0.03315 0.04069 0.02475 0.17615 0.02624 7 1PY 0.01896 0.00076 -0.00298 -0.00887 -0.13715 8 1PZ -0.00265 -0.01763 -0.11101 0.23801 -0.01602 9 3 C 1S 0.45416 -0.02370 0.05726 0.06497 0.36567 10 1PX -0.03447 0.04077 -0.02493 -0.17618 0.02618 11 1PY 0.01871 -0.00084 -0.00344 -0.00842 0.13714 12 1PZ 0.00145 -0.01778 0.11110 -0.23800 -0.01581 13 4 C 1S 0.23959 -0.07771 -0.00967 0.29755 -0.19324 14 1PX 0.07877 0.02542 -0.00882 0.01664 0.17522 15 1PY 0.16887 0.01733 -0.00584 0.19908 0.22335 16 1PZ 0.06394 -0.01100 0.02731 -0.01119 0.15061 17 5 C 1S -0.08392 0.26146 0.33704 0.09359 -0.04169 18 1PX 0.05039 -0.11493 0.02713 0.02447 -0.06275 19 1PY 0.05874 0.21554 -0.22892 -0.06347 -0.08162 20 1PZ -0.00106 -0.11202 -0.03642 0.00886 0.03009 21 6 H 1S -0.07241 0.10568 0.25184 0.05408 0.01573 22 7 C 1S 0.08109 0.26149 -0.33686 -0.09363 -0.04220 23 1PX -0.05077 -0.11502 -0.02730 -0.02456 -0.06291 24 1PY 0.05927 -0.21522 -0.22907 -0.06338 0.08124 25 1PZ 0.00132 -0.11249 0.03591 -0.00905 0.03035 26 8 H 1S 0.07128 0.10572 -0.25175 -0.05405 0.01531 27 9 H 1S 0.21778 -0.00852 0.01258 0.01904 0.25249 28 10 H 1S -0.21778 -0.00836 -0.01303 -0.01928 0.25248 29 11 C 1S 0.23319 -0.02651 0.17114 -0.31595 -0.15481 30 1PX -0.02808 0.02643 -0.01185 -0.02760 -0.03882 31 1PY 0.13967 0.00022 0.09387 -0.17133 0.15169 32 1PZ -0.07896 -0.00221 0.00744 -0.03236 -0.19123 33 12 H 1S 0.10537 0.00693 0.09166 -0.19320 -0.08803 34 13 H 1S 0.11042 -0.02204 0.10092 -0.17605 -0.10277 35 14 C 1S -0.23582 -0.02622 -0.17088 0.31605 -0.15473 36 1PX 0.02795 0.02640 0.01195 0.02748 -0.03897 37 1PY 0.13903 -0.00041 0.09411 -0.17130 -0.15136 38 1PZ 0.07883 -0.00226 -0.00705 0.03217 -0.19148 39 15 H 1S -0.10659 0.00707 -0.09154 0.19323 -0.08794 40 16 H 1S -0.11156 -0.02187 -0.10077 0.17614 -0.10277 41 17 O 1S -0.09076 -0.37419 0.10964 0.04687 0.03747 42 1PX -0.05413 0.09065 0.28282 0.11646 0.01549 43 1PY 0.02195 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1S 0.06358 0.32924 0.35486 0.14204 0.27394 56 23 H 1S -0.06338 0.33084 -0.35378 -0.14247 -0.27586 56 V Eigenvalues -- 0.23990 1 1 C 1S -0.21758 2 1PX 0.02819 3 1PY 0.17045 4 1PZ 0.06874 5 2 C 1S 0.02736 6 1PX -0.12097 7 1PY -0.00116 8 1PZ -0.17847 9 3 C 1S 0.02679 10 1PX -0.12010 11 1PY 0.00399 12 1PZ -0.17845 13 4 C 1S -0.21720 14 1PX 0.03021 15 1PY -0.17244 16 1PZ 0.07108 17 5 C 1S 0.00726 18 1PX 0.00838 19 1PY -0.00436 20 1PZ 0.00736 21 6 H 1S -0.00406 22 7 C 1S 0.00727 23 1PX 0.00837 24 1PY 0.00426 25 1PZ 0.00746 26 8 H 1S -0.00399 27 9 H 1S -0.01552 28 10 H 1S -0.01391 29 11 C 1S 0.31662 30 1PX 0.06444 31 1PY 0.18766 32 1PZ 0.08944 33 12 H 1S -0.30346 34 13 H 1S -0.23691 35 14 C 1S 0.31587 36 1PX 0.06500 37 1PY -0.18836 38 1PZ 0.08950 39 15 H 1S -0.30370 40 16 H 1S -0.23646 41 17 O 1S -0.00268 42 1PX -0.00287 43 1PY 0.00666 44 1PZ 0.01518 45 18 O 1S -0.00268 46 1PX -0.00290 47 1PY -0.00668 48 1PZ 0.01518 49 19 C 1S -0.02696 50 1PX -0.01301 51 1PY 0.00004 52 1PZ -0.03741 53 20 H 1S 0.01445 54 21 H 1S 0.07145 55 22 H 1S 0.26650 56 23 H 1S 0.26349 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10311 2 1PX -0.04833 1.02335 3 1PY -0.03870 0.02675 1.00404 4 1PZ -0.03302 -0.00952 0.01636 1.07070 5 2 C 1S 0.29514 0.37170 -0.22041 0.25784 1.12205 6 1PX -0.34379 0.13137 0.30474 -0.62453 0.02736 7 1PY 0.23436 0.33929 -0.04099 0.10260 -0.05339 8 1PZ -0.26471 -0.51600 0.16733 0.09015 -0.00850 9 3 C 1S 0.00142 -0.00025 -0.00289 -0.00484 -0.03743 10 1PX 0.00388 -0.00792 0.02122 0.03308 -0.03730 11 1PY 0.00607 -0.01197 0.00812 -0.01240 0.03308 12 1PZ -0.00256 0.01446 0.00676 -0.01367 0.01587 13 4 C 1S 0.28543 -0.02221 0.48680 0.02366 0.00142 14 1PX -0.02274 0.37322 -0.02481 -0.25363 -0.00026 15 1PY -0.48681 0.02402 -0.64926 -0.00793 0.00290 16 1PZ 0.02282 -0.25366 0.00662 0.33113 -0.00484 17 5 C 1S -0.00878 -0.01214 0.00135 0.00838 0.02816 18 1PX -0.00209 -0.01340 0.00046 0.01364 -0.10297 19 1PY 0.00666 0.02095 0.00158 -0.01288 -0.02272 20 1PZ -0.00462 0.00560 -0.00053 -0.02061 0.09707 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0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.14042 37 1PY 0.00000 0.99977 38 1PZ 0.00000 0.00000 1.03226 39 15 H 1S 0.00000 0.00000 0.00000 0.85744 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.86221 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.85707 42 1PX 0.00000 1.48810 43 1PY 0.00000 0.00000 1.39655 44 1PZ 0.00000 0.00000 0.00000 1.68418 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.85705 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.48813 47 1PY 0.00000 1.39680 48 1PZ 0.00000 0.00000 1.68379 49 19 C 1S 0.00000 0.00000 0.00000 1.12623 50 1PX 0.00000 0.00000 0.00000 0.00000 0.96799 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.68993 52 1PZ 0.00000 1.00716 53 20 H 1S 0.00000 0.00000 0.87185 54 21 H 1S 0.00000 0.00000 0.00000 0.87621 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.85785 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.85788 Gross orbital populations: 1 1 1 C 1S 1.10311 2 1PX 1.02335 3 1PY 1.00404 4 1PZ 1.07070 5 2 C 1S 1.12205 6 1PX 0.94927 7 1PY 1.04517 8 1PZ 0.96445 9 3 C 1S 1.12206 10 1PX 0.94909 11 1PY 1.04516 12 1PZ 0.96431 13 4 C 1S 1.10313 14 1PX 1.02342 15 1PY 1.00419 16 1PZ 1.07083 17 5 C 1S 1.13193 18 1PX 0.90484 19 1PY 0.97679 20 1PZ 0.97957 21 6 H 1S 0.82323 22 7 C 1S 1.13192 23 1PX 0.90469 24 1PY 0.97708 25 1PZ 0.97938 26 8 H 1S 0.82327 27 9 H 1S 0.87019 28 10 H 1S 0.87018 29 11 C 1S 1.08579 30 1PX 1.14048 31 1PY 0.99968 32 1PZ 1.03234 33 12 H 1S 0.85746 34 13 H 1S 0.86220 35 14 C 1S 1.08577 36 1PX 1.14042 37 1PY 0.99977 38 1PZ 1.03226 39 15 H 1S 0.85744 40 16 H 1S 0.86221 41 17 O 1S 1.85707 42 1PX 1.48810 43 1PY 1.39655 44 1PZ 1.68418 45 18 O 1S 1.85705 46 1PX 1.48813 47 1PY 1.39680 48 1PZ 1.68379 49 19 C 1S 1.12623 50 1PX 0.96799 51 1PY 0.68993 52 1PZ 1.00716 53 20 H 1S 0.87185 54 21 H 1S 0.87621 55 22 H 1S 0.85785 56 23 H 1S 0.85788 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 4.080614 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201561 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.993127 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823234 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 3.993075 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823273 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870187 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870176 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.258291 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857458 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 C 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 H 0.862200 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.258226 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857444 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862208 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.425900 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425779 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.791311 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871853 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876214 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857853 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857878 Mulliken charges: 1 1 C -0.201201 2 C -0.080937 3 C -0.080614 4 C -0.201561 5 C 0.006873 6 H 0.176766 7 C 0.006925 8 H 0.176727 9 H 0.129813 10 H 0.129824 11 C -0.258291 12 H 0.142542 13 H 0.137800 14 C -0.258226 15 H 0.142556 16 H 0.137792 17 O -0.425900 18 O -0.425779 19 C 0.208689 20 H 0.128147 21 H 0.123786 22 H 0.142147 23 H 0.142122 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 5 C 0.183639 7 C 0.183653 11 C 0.022051 14 C 0.022123 17 O -0.425900 18 O -0.425779 19 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= 3.833665357087D+02 E-N=-6.904669849831D+02 KE=-3.754908960028D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169894 -1.024692 2 O -1.083887 -1.115490 3 O -1.061952 -0.869016 4 O -0.971860 -0.974456 5 O -0.947494 -0.964084 6 O -0.943815 -0.982708 7 O -0.870940 -0.804204 8 O -0.805741 -0.745598 9 O -0.783583 -0.807144 10 O -0.764681 -0.793703 11 O -0.657740 -0.622430 12 O -0.646370 -0.619381 13 O -0.624524 -0.617290 14 O -0.599618 -0.643703 15 O -0.572008 -0.472075 16 O -0.570929 -0.540380 17 O -0.557995 -0.580329 18 O -0.524325 -0.499593 19 O -0.503383 -0.527371 20 O -0.500859 -0.465159 21 O -0.492317 -0.516475 22 O -0.489800 -0.350450 23 O -0.474268 -0.404835 24 O -0.463244 -0.468008 25 O -0.433055 -0.424590 26 O -0.424101 -0.433291 27 O -0.422742 -0.444430 28 O -0.392721 -0.386257 29 O -0.308196 -0.376299 30 O -0.301892 -0.301103 31 V 0.011605 -0.282784 32 V 0.014580 -0.299744 33 V 0.058982 -0.187661 34 V 0.079004 -0.152303 35 V 0.086246 -0.259066 36 V 0.109597 -0.133740 37 V 0.150529 -0.219137 38 V 0.153201 -0.229134 39 V 0.158995 -0.146532 40 V 0.166128 -0.166891 41 V 0.177833 -0.273432 42 V 0.179296 -0.222143 43 V 0.184524 -0.186226 44 V 0.185228 -0.246043 45 V 0.194131 -0.229539 46 V 0.202625 -0.265684 47 V 0.207602 -0.260453 48 V 0.208746 -0.242833 49 V 0.213925 -0.269472 50 V 0.217959 -0.266530 51 V 0.223407 -0.252214 52 V 0.230724 -0.264173 53 V 0.234486 -0.249920 54 V 0.237110 -0.260407 55 V 0.239252 -0.215185 56 V 0.239904 -0.249478 Total kinetic energy from orbitals=-3.754908960028D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C9H12O2|SPK15|23-Jan-2018| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine pop=full gfprint||exo_TS_TSPM6||0,1|C,-2.0408423212,-0.62495 86429,-0.7302325651|C,-1.1225318383,-1.3380446019,0.0326678706|C,-1.06 55293242,1.3670954641,0.1780918841|C,-2.0114167476,0.7790116552,-0.654 7015412|C,0.6093524559,-0.6602353656,-1.0366644362|H,0.3312266446,-1.3 292372709,-1.8286639669|C,0.638149898,0.7383040239,-0.9610370542|H,0.3 901293018,1.4992367057,-1.6764365017|H,-0.8843497478,2.4409367831,0.14 24923268|H,-0.9858538639,-2.4083521886,-0.1186913442|C,-0.6819803457,0 .7038588144,1.4763479045|H,0.3183647234,1.056200523,1.7990513423|H,-1. 3900951024,1.0488276007,2.2586200073|C,-0.7139345034,-0.8345433708,1.3 934795957|H,0.270462778,-1.2605753435,1.6735800723|H,-1.4369263695,-1. 231953882,2.1362639369|O,1.7197736482,1.1372202509,-0.1449841482|O,1.6 714444501,-1.18896044,-0.2704777883|C,2.3616264402,-0.0695486419,0.345 9859437|H,3.4019994786,-0.0722039238,-0.0056414704|H,2.2229291182,-0.1 253534488,1.4333216305|H,-2.5973101895,1.3746071262,-1.3474891702|H,-2 .6495165835,-1.1177648265,-1.4816705282||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-0.005433|RMSD=6.400e-009|RMSF=7.717e-006|Dipole=0.0271128,-0 .0058144,0.092049|PG=C01 [X(C9H12O2)]||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 14:56:09 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=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\exo_TS_TSPM6.chk" ------------ exo_TS_TSPM6 ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0408423212,-0.6249586429,-0.7302325651 C,0,-1.1225318383,-1.3380446019,0.0326678706 C,0,-1.0655293242,1.3670954641,0.1780918841 C,0,-2.0114167476,0.7790116552,-0.6547015412 C,0,0.6093524559,-0.6602353656,-1.0366644362 H,0,0.3312266446,-1.3292372709,-1.8286639669 C,0,0.638149898,0.7383040239,-0.9610370542 H,0,0.3901293018,1.4992367057,-1.6764365017 H,0,-0.8843497478,2.4409367831,0.1424923268 H,0,-0.9858538639,-2.4083521886,-0.1186913442 C,0,-0.6819803457,0.7038588144,1.4763479045 H,0,0.3183647234,1.056200523,1.7990513423 H,0,-1.3900951024,1.0488276007,2.2586200073 C,0,-0.7139345034,-0.8345433708,1.3934795957 H,0,0.270462778,-1.2605753435,1.6735800723 H,0,-1.4369263695,-1.231953882,2.1362639369 O,0,1.7197736482,1.1372202509,-0.1449841482 O,0,1.6714444501,-1.18896044,-0.2704777883 C,0,2.3616264402,-0.0695486419,0.3459859437 H,0,3.4019994786,-0.0722039238,-0.0056414704 H,0,2.2229291182,-0.1253534488,1.4333216305 H,0,-2.5973101895,1.3746071262,-1.3474891702 H,0,-2.6495165835,-1.1177648265,-1.4816705282 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(1,23) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.1453 calculate D2E/DX2 analytically ! ! R5 R(2,6) 2.3618 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R9 R(3,7) 2.1437 calculate D2E/DX2 analytically ! ! R10 R(3,8) 2.3613 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(3,11) 1.5075 calculate D2E/DX2 analytically ! ! R13 R(4,22) 1.0853 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0734 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.4009 calculate D2E/DX2 analytically ! ! R16 R(5,18) 1.4123 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.0735 calculate D2E/DX2 analytically ! ! R18 R(7,17) 1.4124 calculate D2E/DX2 analytically ! ! R19 R(8,9) 2.4124 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.1086 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.1101 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.541 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.1086 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.1101 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.4523 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.4524 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.0982 calculate D2E/DX2 analytically ! ! R28 R(19,21) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9467 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 121.1533 calculate D2E/DX2 analytically ! ! A3 A(4,1,23) 120.1466 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 95.6031 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 88.4072 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 120.6871 calculate D2E/DX2 analytically ! ! A7 A(1,2,14) 120.197 calculate D2E/DX2 analytically ! ! A8 A(5,2,10) 98.0394 calculate D2E/DX2 analytically ! ! A9 A(5,2,14) 97.2166 calculate D2E/DX2 analytically ! ! A10 A(6,2,10) 79.4536 calculate D2E/DX2 analytically ! ! A11 A(6,2,14) 122.9132 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 114.8043 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 95.641 calculate D2E/DX2 analytically ! ! A14 A(4,3,8) 88.4323 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 120.6824 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 120.1802 calculate D2E/DX2 analytically ! ! A17 A(7,3,9) 98.0227 calculate D2E/DX2 analytically ! ! A18 A(7,3,11) 97.2603 calculate D2E/DX2 analytically ! ! A19 A(8,3,11) 122.9673 calculate D2E/DX2 analytically ! ! A20 A(9,3,11) 114.7989 calculate D2E/DX2 analytically ! ! A21 A(1,4,3) 117.9405 calculate D2E/DX2 analytically ! ! A22 A(1,4,22) 120.1506 calculate D2E/DX2 analytically ! ! A23 A(3,4,22) 121.1543 calculate D2E/DX2 analytically ! ! A24 A(2,5,7) 107.7647 calculate D2E/DX2 analytically ! ! A25 A(2,5,18) 102.6155 calculate D2E/DX2 analytically ! ! A26 A(6,5,7) 131.8648 calculate D2E/DX2 analytically ! ! A27 A(6,5,18) 111.2115 calculate D2E/DX2 analytically ! ! A28 A(7,5,18) 109.2079 calculate D2E/DX2 analytically ! ! A29 A(3,7,5) 107.7689 calculate D2E/DX2 analytically ! ! A30 A(3,7,17) 102.635 calculate D2E/DX2 analytically ! ! A31 A(5,7,8) 131.8317 calculate D2E/DX2 analytically ! ! A32 A(5,7,17) 109.2015 calculate D2E/DX2 analytically ! ! A33 A(8,7,17) 111.209 calculate D2E/DX2 analytically ! ! A34 A(7,8,9) 84.0466 calculate D2E/DX2 analytically ! ! A35 A(3,11,12) 109.9043 calculate D2E/DX2 analytically ! ! A36 A(3,11,13) 107.9303 calculate D2E/DX2 analytically ! ! A37 A(3,11,14) 112.8081 calculate D2E/DX2 analytically ! ! A38 A(12,11,13) 105.7653 calculate D2E/DX2 analytically ! ! A39 A(12,11,14) 110.5893 calculate D2E/DX2 analytically ! ! A40 A(13,11,14) 109.5664 calculate D2E/DX2 analytically ! ! A41 A(2,14,11) 112.8072 calculate D2E/DX2 analytically ! ! A42 A(2,14,15) 109.9024 calculate D2E/DX2 analytically ! ! A43 A(2,14,16) 107.934 calculate D2E/DX2 analytically ! ! A44 A(11,14,15) 110.5887 calculate D2E/DX2 analytically ! ! A45 A(11,14,16) 109.5673 calculate D2E/DX2 analytically ! ! A46 A(15,14,16) 105.764 calculate D2E/DX2 analytically ! ! A47 A(7,17,19) 107.4018 calculate D2E/DX2 analytically ! ! A48 A(5,18,19) 107.4028 calculate D2E/DX2 analytically ! ! A49 A(17,19,18) 106.6732 calculate D2E/DX2 analytically ! ! A50 A(17,19,20) 108.2065 calculate D2E/DX2 analytically ! ! A51 A(17,19,21) 108.7416 calculate D2E/DX2 analytically ! ! A52 A(18,19,20) 108.2049 calculate D2E/DX2 analytically ! ! A53 A(18,19,21) 108.7386 calculate D2E/DX2 analytically ! ! A54 A(20,19,21) 115.8996 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -66.4476 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -92.5152 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,10) -169.2523 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,14) 35.2727 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,5) 103.6215 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,6) 77.5539 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,10) 0.8168 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,14) -154.6582 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0131 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,22) 170.1782 calculate D2E/DX2 analytically ! ! D11 D(23,1,4,3) -170.1599 calculate D2E/DX2 analytically ! ! D12 D(23,1,4,22) 0.0052 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,7) 58.2643 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,18) 173.4606 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) -179.6122 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,18) -64.4158 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,7) -63.1919 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,18) 52.0044 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) -33.5876 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) -157.5022 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) 87.6088 calculate D2E/DX2 analytically ! ! D22 D(5,2,14,11) 67.2226 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,15) -56.6921 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,16) -171.5811 calculate D2E/DX2 analytically ! ! D25 D(6,2,14,11) 76.1893 calculate D2E/DX2 analytically ! ! D26 D(6,2,14,15) -47.7254 calculate D2E/DX2 analytically ! ! D27 D(6,2,14,16) -162.6144 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,11) 169.5688 calculate D2E/DX2 analytically ! ! D29 D(10,2,14,15) 45.6541 calculate D2E/DX2 analytically ! ! D30 D(10,2,14,16) -69.2349 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,1) 66.4833 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,22) -103.5781 calculate D2E/DX2 analytically ! ! D33 D(8,3,4,1) 92.5574 calculate D2E/DX2 analytically ! ! D34 D(8,3,4,22) -77.504 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,1) 169.291 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,22) -0.7704 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) -35.308 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,22) 154.6306 calculate D2E/DX2 analytically ! ! D39 D(4,3,7,5) -58.2656 calculate D2E/DX2 analytically ! ! D40 D(4,3,7,17) -173.4655 calculate D2E/DX2 analytically ! ! D41 D(9,3,7,5) 179.6106 calculate D2E/DX2 analytically ! ! D42 D(9,3,7,17) 64.4107 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,5) 63.1898 calculate D2E/DX2 analytically ! ! D44 D(11,3,7,17) -52.0101 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,12) 157.5658 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,13) -87.5448 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,14) 33.6484 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,12) 56.6879 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,13) 171.5774 calculate D2E/DX2 analytically ! ! D50 D(7,3,11,14) -67.2295 calculate D2E/DX2 analytically ! ! D51 D(8,3,11,12) 47.7212 calculate D2E/DX2 analytically ! ! D52 D(8,3,11,13) 162.6106 calculate D2E/DX2 analytically ! ! D53 D(8,3,11,14) -76.1963 calculate D2E/DX2 analytically ! ! D54 D(9,3,11,12) -45.6601 calculate D2E/DX2 analytically ! ! D55 D(9,3,11,13) 69.2293 calculate D2E/DX2 analytically ! ! D56 D(9,3,11,14) -169.5776 calculate D2E/DX2 analytically ! ! D57 D(2,5,7,3) -0.0005 calculate D2E/DX2 analytically ! ! D58 D(2,5,7,8) -103.5408 calculate D2E/DX2 analytically ! ! D59 D(2,5,7,17) 110.7829 calculate D2E/DX2 analytically ! ! D60 D(6,5,7,3) 103.4784 calculate D2E/DX2 analytically ! ! D61 D(6,5,7,8) -0.0619 calculate D2E/DX2 analytically ! ! D62 D(6,5,7,17) -145.7381 calculate D2E/DX2 analytically ! ! D63 D(18,5,7,3) -110.7622 calculate D2E/DX2 analytically ! ! D64 D(18,5,7,8) 145.6975 calculate D2E/DX2 analytically ! ! D65 D(18,5,7,17) 0.0212 calculate D2E/DX2 analytically ! ! D66 D(2,5,18,19) -112.0944 calculate D2E/DX2 analytically ! ! D67 D(6,5,18,19) 155.3409 calculate D2E/DX2 analytically ! ! D68 D(7,5,18,19) 2.0515 calculate D2E/DX2 analytically ! ! D69 D(5,7,8,9) 131.2598 calculate D2E/DX2 analytically ! ! D70 D(9,7,8,3) -19.1516 calculate D2E/DX2 analytically ! ! D71 D(17,7,8,9) -83.5733 calculate D2E/DX2 analytically ! ! D72 D(3,7,17,19) 112.0722 calculate D2E/DX2 analytically ! ! D73 D(5,7,17,19) -2.0853 calculate D2E/DX2 analytically ! ! D74 D(8,7,17,19) -155.2988 calculate D2E/DX2 analytically ! ! D75 D(3,11,14,2) -0.0356 calculate D2E/DX2 analytically ! ! D76 D(3,11,14,15) 123.4998 calculate D2E/DX2 analytically ! ! D77 D(3,11,14,16) -120.2992 calculate D2E/DX2 analytically ! ! D78 D(12,11,14,2) -123.5746 calculate D2E/DX2 analytically ! ! D79 D(12,11,14,15) -0.0391 calculate D2E/DX2 analytically ! ! D80 D(12,11,14,16) 116.1618 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,2) 120.2232 calculate D2E/DX2 analytically ! ! D82 D(13,11,14,15) -116.2414 calculate D2E/DX2 analytically ! ! D83 D(13,11,14,16) -0.0404 calculate D2E/DX2 analytically ! ! D84 D(7,17,19,18) 3.2786 calculate D2E/DX2 analytically ! ! D85 D(7,17,19,20) 119.4991 calculate D2E/DX2 analytically ! ! D86 D(7,17,19,21) -113.8344 calculate D2E/DX2 analytically ! ! D87 D(5,18,19,17) -3.2661 calculate D2E/DX2 analytically ! ! D88 D(5,18,19,20) -119.4875 calculate D2E/DX2 analytically ! ! D89 D(5,18,19,21) 113.849 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 -2.040842 -0.624959 -0.730233 2 6 0 -1.122532 -1.338045 0.032668 3 6 0 -1.065529 1.367095 0.178092 4 6 0 -2.011417 0.779012 -0.654702 5 6 0 0.609352 -0.660235 -1.036664 6 1 0 0.331227 -1.329237 -1.828664 7 6 0 0.638150 0.738304 -0.961037 8 1 0 0.390129 1.499237 -1.676437 9 1 0 -0.884350 2.440937 0.142492 10 1 0 -0.985854 -2.408352 -0.118691 11 6 0 -0.681980 0.703859 1.476348 12 1 0 0.318365 1.056201 1.799051 13 1 0 -1.390095 1.048828 2.258620 14 6 0 -0.713935 -0.834543 1.393480 15 1 0 0.270463 -1.260575 1.673580 16 1 0 -1.436926 -1.231954 2.136264 17 8 0 1.719774 1.137220 -0.144984 18 8 0 1.671444 -1.188960 -0.270478 19 6 0 2.361626 -0.069549 0.345986 20 1 0 3.401999 -0.072204 -0.005641 21 1 0 2.222929 -0.125353 1.433322 22 1 0 -2.597310 1.374607 -1.347489 23 1 0 -2.649517 -1.117765 -1.481671 --------------------------------------------------------------------- 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 C 2.668085 2.145302 2.896711 3.014259 0.000000 6 H 2.707263 2.361789 3.639809 3.363165 1.073397 7 C 3.014756 2.898046 2.143716 2.667527 1.400879 8 H 3.364094 3.641339 2.361288 2.707414 2.262893 9 H 3.390994 3.788072 1.089600 2.160508 3.638520 10 H 2.160434 1.089564 3.787933 3.390925 2.538360 11 C 2.912260 2.539226 1.507469 2.512851 3.137439 12 H 3.845703 3.305859 2.153910 3.394940 3.327478 13 H 3.486871 3.274693 2.129609 2.991034 4.216348 14 C 2.512919 1.507406 2.539291 2.912399 2.772557 15 H 3.394769 2.153840 3.305452 3.845489 2.796548 16 H 2.991648 2.129605 3.275276 3.487622 3.818585 17 O 4.194046 3.773221 2.813385 3.782844 2.293246 18 O 3.782928 2.814325 3.771692 4.193329 1.412314 19 C 4.566011 3.721103 3.719883 4.565626 2.308917 20 H 5.518614 4.698426 4.697250 5.518235 3.034414 21 H 4.807319 3.824207 3.823214 4.807016 2.998426 22 H 2.165393 3.382053 2.161899 1.085339 3.810496 23 H 1.085358 2.161811 3.382064 2.165366 3.320782 6 7 8 9 10 6 H 0.000000 7 C 2.263119 0.000000 8 H 2.833180 1.073466 0.000000 9 H 4.424624 2.536679 2.412384 0.000000 10 H 2.413130 3.639832 4.425963 4.857378 0.000000 11 C 4.010383 2.772143 3.423754 2.199446 3.510320 12 H 4.341750 2.796678 3.504347 2.471478 4.169154 13 H 5.032299 3.817904 4.342434 2.582972 4.215105 14 C 3.423345 3.137791 4.011218 3.510382 2.199426 15 H 3.503444 3.327449 4.342061 4.168814 2.471429 16 H 4.342405 4.216768 5.033311 4.215518 2.583061 17 O 3.293365 1.412440 2.060184 2.926393 4.460067 18 O 2.060050 2.293233 3.293158 4.458563 2.927659 19 C 3.230858 2.308962 3.230802 4.108565 4.109933 20 H 3.785920 3.034562 3.785808 4.970977 4.972286 21 H 3.958336 2.998397 3.958414 4.231698 4.232861 22 H 4.014802 3.320004 3.008078 2.508254 4.291563 23 H 3.008314 3.811142 4.015729 4.291629 2.508207 11 12 13 14 15 11 C 0.000000 12 H 1.108590 0.000000 13 H 1.110126 1.769207 0.000000 14 C 1.540964 2.192041 2.180080 0.000000 15 H 2.192042 2.320665 2.903974 1.108602 0.000000 16 H 2.180093 2.903517 2.284541 1.110127 1.769201 17 O 2.930007 2.397871 3.931464 3.489650 3.340225 18 O 3.488950 3.339839 4.558186 2.929914 2.397340 19 C 3.337577 2.748387 4.357103 3.337894 2.748457 20 H 4.413327 3.746867 5.417357 4.413572 3.746803 21 H 3.021249 2.270946 3.887642 3.021540 2.271250 22 H 3.477420 4.301542 3.816743 3.992538 4.929013 23 H 3.992416 4.929258 4.502226 3.477525 4.301428 16 17 18 19 20 16 H 0.000000 17 O 4.558710 0.000000 18 O 3.931440 2.330065 0.000000 19 C 4.357211 1.452349 1.452399 0.000000 20 H 5.417378 2.076537 2.076561 1.098192 0.000000 21 H 3.887574 2.082860 2.082865 1.097565 1.861087 22 H 4.503020 4.487715 5.094516 5.435485 6.315500 23 H 3.817442 5.095330 4.488069 5.436050 6.316067 21 22 23 21 H 0.000000 22 H 5.763462 0.000000 23 H 5.763921 2.496527 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 -0.701913 -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 6 0 0.628059 -0.699440 -0.997066 6 1 0 0.367341 -1.414917 -1.753571 7 6 0 0.628358 0.701438 -0.995537 8 1 0 0.368610 1.418261 -1.751198 9 1 0 -0.933478 2.428741 0.010362 10 1 0 -0.936171 -2.428635 0.006097 11 6 0 -0.702786 0.769127 1.435152 12 1 0 0.288673 1.158318 1.742580 13 1 0 -1.421533 1.140518 2.195317 14 6 0 -0.703393 -0.771837 1.433790 15 1 0 0.287982 -1.162346 1.739856 16 1 0 -1.421893 -1.144023 2.193801 17 8 0 1.697715 1.164879 -0.197611 18 8 0 1.696786 -1.165185 -0.199861 19 6 0 2.361280 -0.000925 0.359076 20 1 0 3.403213 -0.001016 0.012088 21 1 0 2.218386 -0.001945 1.447299 22 1 0 -2.617302 1.250470 -1.427606 23 1 0 -2.618723 -1.246056 -1.429740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999743 1.0978493 1.0232354 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.824397800242 -1.326424240151 -1.328728822717 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.069410953742 -2.560240747813 0.188984333442 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.065852961817 2.560244894782 0.192964019972 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -3.822851715664 1.331112213752 -1.326559178721 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.186860281827 -1.321749632775 -1.884182604858 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 0.694173135763 -2.673806092088 -3.313768199972 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 1.187425084838 1.325525874875 -1.881291912484 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.696571590697 2.680125394902 -3.309285278856 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.764018008223 4.589654787339 0.019582112439 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -1.769107287249 -4.589454891120 0.011521472750 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -1.328072873096 1.453438631974 2.712044678483 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 0.545512810816 2.188903979864 3.292998823161 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -2.686308371974 2.155266324360 4.148547986234 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -1.329220099159 -1.458559613733 2.709471066760 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 0.544206704605 -2.196514918967 3.287851438812 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -2.686988246665 -2.161889817746 4.145682928803 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 3.208216709537 2.201301867743 -0.373431315192 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O18 Shell 18 SP 6 bf 45 - 48 3.206460945414 -2.201879668275 -0.377682340408 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 49 - 52 4.462172196634 -0.001748682794 0.678554697643 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 53 - 53 6.431140501747 -0.001919630935 0.022843562618 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 4.192141489272 -0.003676252471 2.734998971281 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -4.945983476205 2.363045774203 -2.697784536657 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -4.948669039672 -2.354704441800 -2.701817700922 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 383.3665357087 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\exo_TS_TSPM6.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) = -0.543298288198E-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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97186 -0.94749 1 1 C 1S 0.05037 0.35477 -0.01514 0.14081 0.38589 2 1PX 0.02395 0.08930 -0.00893 0.01433 -0.01125 3 1PY 0.00884 0.06360 0.01131 0.03214 0.09412 4 1PZ 0.01354 0.07427 -0.00402 -0.03797 -0.02263 5 2 C 1S 0.07565 0.34940 -0.04565 -0.01455 0.04620 6 1PX 0.01825 -0.03879 -0.01513 -0.02031 -0.12754 7 1PY 0.02591 0.10885 0.00246 -0.00152 0.03223 8 1PZ 0.00113 0.00657 0.00276 -0.13299 -0.13711 9 3 C 1S 0.07573 0.34948 0.04550 -0.01372 0.04126 10 1PX 0.01826 -0.03893 0.01521 -0.02024 -0.12723 11 1PY -0.02594 -0.10879 0.00253 0.00180 -0.03204 12 1PZ 0.00108 0.00640 -0.00276 -0.13304 -0.13708 13 4 C 1S 0.05038 0.35477 0.01490 0.14119 0.38327 14 1PX 0.02396 0.08925 0.00890 0.01445 -0.01222 15 1PY -0.00888 -0.06382 0.01134 -0.03182 -0.09594 16 1PZ 0.01353 0.07417 0.00399 -0.03792 -0.02347 17 5 C 1S 0.29184 0.07898 -0.15744 0.36382 -0.22026 18 1PX 0.13052 -0.09778 -0.11548 -0.00266 -0.01736 19 1PY 0.06988 0.01772 0.11120 0.07835 -0.04203 20 1PZ 0.10491 -0.00694 -0.08458 -0.04900 0.00414 21 6 H 1S 0.07241 0.05045 -0.06544 0.16171 -0.08307 22 7 C 1S 0.29177 0.07916 0.15749 0.36396 -0.22113 23 1PX 0.13042 -0.09777 0.11562 -0.00275 -0.01684 24 1PY -0.07022 -0.01754 0.11087 -0.07816 0.04141 25 1PZ 0.10468 -0.00689 0.08477 -0.04920 0.00422 26 8 H 1S 0.07241 0.05051 0.06543 0.16184 -0.08383 27 9 H 1S 0.02721 0.11189 0.02570 0.00029 -0.00175 28 10 H 1S 0.02717 0.11184 -0.02572 -0.00011 0.00061 29 11 C 1S 0.08110 0.32370 0.02492 -0.30779 -0.28482 30 1PX 0.01142 -0.03524 0.00484 -0.00653 -0.03075 31 1PY -0.01306 -0.04988 0.01505 0.05641 0.04943 32 1PZ -0.02368 -0.07938 -0.01044 -0.03815 -0.04015 33 12 H 1S 0.04720 0.11257 0.02048 -0.14374 -0.13480 34 13 H 1S 0.02516 0.12583 0.00894 -0.14063 -0.12465 35 14 C 1S 0.08108 0.32365 -0.02510 -0.30817 -0.28239 36 1PX 0.01142 -0.03521 -0.00479 -0.00653 -0.03109 37 1PY 0.01311 0.05008 0.01499 -0.05612 -0.05078 38 1PZ -0.02364 -0.07926 0.01051 -0.03810 -0.04109 39 15 H 1S 0.04719 0.11256 -0.02054 -0.14389 -0.13369 40 16 H 1S 0.02515 0.12579 -0.00901 -0.14081 -0.12352 41 17 O 1S 0.47119 -0.14672 0.62435 -0.04706 0.05246 42 1PX 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1PZ -0.01835 0.10881 0.19216 0.14794 0.24463 17 5 C 1S -0.00285 -0.01426 -0.00693 0.00473 -0.00410 18 1PX 0.00099 0.00283 0.01419 0.01211 -0.00103 19 1PY 0.00070 0.01265 0.02187 0.00371 -0.01153 20 1PZ -0.00160 0.00162 0.00440 0.00306 -0.00906 21 6 H 1S -0.00188 0.01976 0.02898 0.00350 -0.00979 22 7 C 1S 0.00301 -0.01428 0.00686 -0.00476 0.00402 23 1PX -0.00103 0.00291 -0.01418 -0.01214 0.00094 24 1PY 0.00085 -0.01278 0.02184 0.00370 -0.01162 25 1PZ 0.00151 0.00164 -0.00436 -0.00307 0.00900 26 8 H 1S 0.00162 0.01992 -0.02891 -0.00347 0.00986 27 9 H 1S -0.10239 -0.30154 0.29186 0.01163 -0.25901 28 10 H 1S 0.10333 -0.30022 -0.29315 -0.01179 0.25937 29 11 C 1S -0.07009 -0.17841 0.07915 -0.34741 0.20141 30 1PX 0.43298 -0.02837 0.04999 -0.12575 -0.04790 31 1PY -0.01649 -0.11696 0.09637 -0.06364 -0.05474 32 1PZ -0.14261 -0.10112 -0.01080 -0.21341 0.00552 33 12 H 1S -0.28220 0.19461 -0.11848 0.38026 -0.07703 34 13 H 1S 0.40630 0.17568 -0.04218 0.27895 -0.13762 35 14 C 1S 0.07002 -0.17828 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0.01445 54 21 H 1S 0.07145 55 22 H 1S 0.26650 56 23 H 1S 0.26349 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10311 2 1PX -0.04833 1.02335 3 1PY -0.03870 0.02675 1.00404 4 1PZ -0.03302 -0.00952 0.01636 1.07070 5 2 C 1S 0.29514 0.37170 -0.22041 0.25784 1.12205 6 1PX -0.34379 0.13137 0.30474 -0.62453 0.02736 7 1PY 0.23436 0.33929 -0.04099 0.10260 -0.05339 8 1PZ -0.26471 -0.51600 0.16733 0.09015 -0.00850 9 3 C 1S 0.00142 -0.00025 -0.00289 -0.00484 -0.03743 10 1PX 0.00388 -0.00792 0.02122 0.03308 -0.03730 11 1PY 0.00607 -0.01197 0.00812 -0.01240 0.03308 12 1PZ -0.00256 0.01446 0.00676 -0.01367 0.01587 13 4 C 1S 0.28543 -0.02221 0.48680 0.02366 0.00142 14 1PX -0.02274 0.37322 -0.02481 -0.25363 -0.00026 15 1PY -0.48681 0.02402 -0.64926 -0.00793 0.00290 16 1PZ 0.02282 -0.25366 0.00662 0.33113 -0.00484 17 5 C 1S -0.00878 -0.01214 0.00135 0.00838 0.02816 18 1PX -0.00209 -0.01340 0.00046 0.01364 -0.10297 19 1PY 0.00666 0.02095 0.00158 -0.01288 -0.02272 20 1PZ -0.00462 0.00560 -0.00053 -0.02061 0.09707 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16 1PZ 1.07083 17 5 C 1S 1.13193 18 1PX 0.90484 19 1PY 0.97679 20 1PZ 0.97957 21 6 H 1S 0.82323 22 7 C 1S 1.13192 23 1PX 0.90469 24 1PY 0.97708 25 1PZ 0.97938 26 8 H 1S 0.82327 27 9 H 1S 0.87019 28 10 H 1S 0.87018 29 11 C 1S 1.08579 30 1PX 1.14048 31 1PY 0.99968 32 1PZ 1.03234 33 12 H 1S 0.85746 34 13 H 1S 0.86220 35 14 C 1S 1.08577 36 1PX 1.14042 37 1PY 0.99977 38 1PZ 1.03226 39 15 H 1S 0.85744 40 16 H 1S 0.86221 41 17 O 1S 1.85707 42 1PX 1.48810 43 1PY 1.39655 44 1PZ 1.68418 45 18 O 1S 1.85705 46 1PX 1.48813 47 1PY 1.39680 48 1PZ 1.68379 49 19 C 1S 1.12623 50 1PX 0.96799 51 1PY 0.68993 52 1PZ 1.00716 53 20 H 1S 0.87185 54 21 H 1S 0.87621 55 22 H 1S 0.85785 56 23 H 1S 0.85788 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 4.080614 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201561 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.993127 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823234 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.862200 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.258226 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857444 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862208 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.425900 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425779 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.791311 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871853 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876214 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857853 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857878 Mulliken charges: 1 1 C -0.201201 2 C -0.080937 3 C -0.080614 4 C -0.201561 5 C 0.006873 6 H 0.176766 7 C 0.006925 8 H 0.176727 9 H 0.129813 10 H 0.129824 11 C -0.258291 12 H 0.142542 13 H 0.137800 14 C -0.258226 15 H 0.142556 16 H 0.137792 17 O -0.425900 18 O -0.425779 19 C 0.208689 20 H 0.128147 21 H 0.123786 22 H 0.142147 23 H 0.142122 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 5 C 0.183639 7 C 0.183653 11 C 0.022051 14 C 0.022123 17 O -0.425900 18 O -0.425779 19 C 0.460622 APT charges: 1 1 C -0.239348 2 C -0.040741 3 C -0.040219 4 C -0.240263 5 C 0.174269 6 H 0.142878 7 C 0.173322 8 H 0.143039 9 H 0.120408 10 H 0.120304 11 C -0.258934 12 H 0.127620 13 H 0.131497 14 C -0.258936 15 H 0.127616 16 H 0.131517 17 O -0.611588 18 O -0.612205 19 C 0.403174 20 H 0.102904 21 H 0.065662 22 H 0.169001 23 H 0.168923 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 5 C 0.317148 7 C 0.316361 11 C 0.000183 14 C 0.000197 17 O -0.611588 18 O -0.612205 19 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= 3.833665357087D+02 E-N=-6.904669849871D+02 KE=-3.754908959757D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169894 -1.024692 2 O -1.083887 -1.115490 3 O -1.061952 -0.869016 4 O -0.971860 -0.974456 5 O -0.947494 -0.964084 6 O -0.943815 -0.982708 7 O -0.870940 -0.804204 8 O -0.805741 -0.745598 9 O -0.783583 -0.807144 10 O -0.764681 -0.793703 11 O -0.657740 -0.622430 12 O -0.646370 -0.619381 13 O -0.624524 -0.617290 14 O -0.599618 -0.643703 15 O -0.572008 -0.472075 16 O -0.570929 -0.540380 17 O -0.557995 -0.580329 18 O -0.524325 -0.499593 19 O -0.503383 -0.527371 20 O -0.500859 -0.465159 21 O -0.492317 -0.516475 22 O -0.489800 -0.350450 23 O -0.474268 -0.404835 24 O -0.463244 -0.468008 25 O -0.433055 -0.424590 26 O -0.424101 -0.433291 27 O -0.422742 -0.444430 28 O -0.392721 -0.386257 29 O -0.308196 -0.376299 30 O -0.301892 -0.301103 31 V 0.011605 -0.282784 32 V 0.014580 -0.299744 33 V 0.058982 -0.187661 34 V 0.079004 -0.152303 35 V 0.086246 -0.259066 36 V 0.109597 -0.133740 37 V 0.150529 -0.219137 38 V 0.153201 -0.229134 39 V 0.158995 -0.146532 40 V 0.166128 -0.166891 41 V 0.177833 -0.273432 42 V 0.179296 -0.222143 43 V 0.184524 -0.186226 44 V 0.185228 -0.246043 45 V 0.194131 -0.229539 46 V 0.202625 -0.265684 47 V 0.207602 -0.260453 48 V 0.208746 -0.242833 49 V 0.213925 -0.269472 50 V 0.217959 -0.266530 51 V 0.223407 -0.252214 52 V 0.230724 -0.264173 53 V 0.234486 -0.249920 54 V 0.237110 -0.260407 55 V 0.239252 -0.215185 56 V 0.239904 -0.249478 Total kinetic energy from orbitals=-3.754908959757D+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 --- -959.3553 -2.7570 -2.0275 -0.5330 -0.0029 1.0471 Low frequencies --- 3.7007 90.7705 111.7973 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9807199 7.8728818 13.0159364 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 -- -959.3553 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 6 -0.26 -0.14 0.19 -0.05 0.04 -0.06 -0.05 -0.11 0.10 6 1 0.30 0.13 -0.28 -0.03 0.16 -0.18 0.21 -0.12 -0.01 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 1 0.01 -0.02 -0.02 -0.29 0.07 -0.07 -0.23 0.09 0.21 10 1 0.01 0.02 -0.02 0.29 0.07 0.07 0.23 0.09 -0.21 11 6 -0.01 0.00 0.02 -0.08 0.15 -0.02 0.00 -0.01 0.06 12 1 -0.01 -0.01 0.07 -0.10 0.26 -0.08 0.06 -0.03 -0.09 13 1 -0.04 0.02 -0.04 -0.07 0.10 0.02 0.15 -0.07 0.23 14 6 -0.01 0.00 0.02 0.08 0.15 0.02 0.00 -0.01 -0.06 15 1 -0.01 0.01 0.07 0.10 0.26 0.08 -0.06 -0.03 0.09 16 1 -0.04 -0.02 -0.04 0.07 0.10 -0.01 -0.15 -0.07 -0.23 17 8 0.00 -0.01 -0.01 0.01 -0.09 0.17 0.03 -0.03 -0.18 18 8 0.00 0.01 -0.01 -0.01 -0.09 -0.17 -0.03 -0.03 0.18 19 6 -0.02 0.00 -0.01 0.00 -0.18 0.00 0.00 0.02 0.00 20 1 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.00 -0.05 0.00 21 1 -0.01 0.00 -0.01 0.00 -0.32 0.00 0.00 0.21 0.00 22 1 -0.15 0.05 0.16 -0.13 -0.17 -0.05 -0.15 0.07 0.14 23 1 -0.15 -0.05 0.16 0.13 -0.17 0.05 0.15 0.07 -0.14 4 5 6 A A A Frequencies -- 166.4983 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 6 0.00 0.00 0.07 0.02 0.00 -0.04 -0.02 0.08 -0.01 6 1 0.00 0.00 0.07 0.09 -0.01 -0.05 -0.04 0.11 -0.03 7 6 0.00 0.00 0.07 0.02 0.00 -0.04 0.02 0.08 0.01 8 1 -0.01 0.00 0.07 0.09 0.01 -0.05 0.04 0.11 0.03 9 1 -0.05 0.00 0.01 -0.01 0.00 -0.10 -0.10 -0.02 -0.01 10 1 -0.05 0.00 0.01 -0.01 0.00 -0.10 0.10 -0.02 0.01 11 6 -0.08 0.00 0.01 0.20 0.00 -0.13 0.15 -0.01 -0.05 12 1 -0.07 -0.02 0.01 0.24 0.01 -0.27 0.30 -0.17 -0.29 13 1 -0.08 0.01 0.00 0.32 0.00 -0.03 0.41 0.19 0.09 14 6 -0.08 0.00 0.01 0.20 0.00 -0.13 -0.15 -0.01 0.05 15 1 -0.07 0.02 0.02 0.24 -0.01 -0.27 -0.30 -0.17 0.29 16 1 -0.08 -0.01 0.00 0.32 0.00 -0.03 -0.41 0.19 -0.09 17 8 0.01 0.00 0.07 -0.15 0.01 0.19 0.06 0.02 0.00 18 8 0.01 0.00 0.07 -0.15 -0.01 0.19 -0.06 0.02 0.00 19 6 0.22 0.00 -0.20 -0.01 0.00 0.01 0.00 -0.01 0.00 20 1 0.09 0.00 -0.61 -0.09 0.00 -0.25 0.00 -0.06 0.00 21 1 0.65 0.00 -0.15 0.27 0.00 0.05 0.00 -0.01 0.00 22 1 0.02 0.00 -0.06 -0.17 0.00 0.11 -0.08 -0.07 0.06 23 1 0.02 0.00 -0.06 -0.17 0.00 0.11 0.08 -0.07 -0.06 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 6 0.07 -0.16 0.01 -0.05 0.00 -0.12 0.11 0.01 -0.13 6 1 0.11 -0.22 0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 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 1 0.04 0.04 0.00 0.11 0.01 0.12 0.26 -0.05 -0.14 10 1 -0.04 0.04 0.00 0.11 -0.01 0.12 0.26 0.05 -0.14 11 6 0.12 0.04 -0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 12 1 0.22 -0.09 -0.19 -0.02 -0.01 0.17 -0.19 0.00 0.24 13 1 0.31 0.18 0.09 -0.06 0.00 0.06 -0.30 -0.01 -0.15 14 6 -0.12 0.04 0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 15 1 -0.22 -0.09 0.18 -0.02 0.01 0.17 -0.19 0.00 0.24 16 1 -0.30 0.18 -0.09 -0.06 0.00 0.06 -0.30 0.01 -0.15 17 8 -0.25 -0.02 0.13 -0.19 0.01 0.04 -0.02 0.01 0.03 18 8 0.25 -0.02 -0.13 -0.19 -0.01 0.04 -0.02 -0.01 0.03 19 6 0.00 0.06 0.00 -0.10 0.00 -0.09 0.01 0.00 -0.02 20 1 0.00 0.31 0.00 -0.16 0.00 -0.28 -0.01 0.00 -0.09 21 1 0.00 -0.08 0.00 0.09 0.00 -0.07 0.08 0.00 -0.01 22 1 -0.04 0.09 0.07 0.40 -0.01 -0.21 -0.18 0.00 0.23 23 1 0.04 0.09 -0.07 0.40 0.01 -0.21 -0.18 0.00 0.23 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 6 -0.10 0.01 0.08 0.12 -0.01 -0.13 0.23 0.00 -0.22 6 1 -0.04 0.03 0.03 0.16 0.03 -0.16 0.25 0.05 -0.24 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 1 -0.03 0.01 0.07 -0.09 -0.01 0.01 -0.11 0.07 0.11 10 1 0.03 0.01 -0.07 0.09 -0.01 -0.01 0.11 0.07 -0.11 11 6 0.00 -0.05 -0.01 0.05 0.17 0.17 -0.02 -0.09 -0.09 12 1 0.06 -0.08 -0.13 0.06 0.12 0.17 0.04 -0.10 -0.24 13 1 0.12 -0.05 0.10 0.11 0.14 0.23 0.10 -0.05 -0.01 14 6 0.00 -0.05 0.01 -0.04 0.17 -0.17 0.02 -0.09 0.09 15 1 -0.06 -0.08 0.13 -0.06 0.13 -0.17 -0.04 -0.10 0.24 16 1 -0.12 -0.05 -0.10 -0.10 0.14 -0.23 -0.10 -0.05 0.01 17 8 -0.02 0.02 0.03 0.01 -0.01 -0.04 0.02 -0.04 -0.08 18 8 0.02 0.02 -0.03 -0.01 -0.01 0.04 -0.02 -0.04 0.08 19 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 21 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 1 0.42 -0.06 -0.43 0.37 -0.06 -0.10 0.07 0.00 -0.30 23 1 -0.42 -0.06 0.43 -0.37 -0.06 0.10 -0.07 0.00 0.30 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 6 0.07 0.00 -0.09 0.14 -0.02 0.14 0.12 0.25 0.17 6 1 0.11 -0.03 -0.08 -0.17 0.31 -0.08 0.15 0.27 0.15 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 -0.14 0.27 -0.15 9 1 0.02 -0.33 0.04 0.05 -0.03 -0.04 -0.31 0.13 0.18 10 1 0.02 0.33 0.04 0.05 0.03 -0.04 0.31 0.13 -0.18 11 6 0.05 -0.04 0.19 0.02 0.00 -0.01 0.01 -0.02 -0.03 12 1 0.09 0.05 -0.02 -0.02 0.05 0.04 -0.02 -0.04 0.07 13 1 0.16 0.12 0.20 -0.03 -0.03 -0.03 -0.09 -0.04 -0.11 14 6 0.05 0.04 0.19 0.02 0.00 -0.01 -0.02 -0.02 0.03 15 1 0.09 -0.05 -0.02 -0.02 -0.05 0.04 0.02 -0.03 -0.08 16 1 0.17 -0.12 0.20 -0.03 0.03 -0.03 0.10 -0.05 0.11 17 8 0.01 0.00 0.01 0.01 0.37 0.00 -0.16 -0.15 -0.10 18 8 0.01 0.01 0.01 0.01 -0.37 0.00 0.16 -0.15 0.10 19 6 0.01 0.00 0.01 -0.22 0.00 -0.18 0.00 -0.17 0.00 20 1 0.02 0.00 0.01 -0.24 0.00 -0.19 0.00 0.13 0.00 21 1 0.02 0.00 0.01 -0.36 0.00 -0.21 0.00 0.09 0.00 22 1 0.00 0.19 -0.10 -0.01 0.01 0.00 0.00 -0.03 0.08 23 1 0.00 -0.19 -0.11 -0.01 -0.01 0.00 0.00 -0.03 -0.08 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 6 -0.02 0.02 0.03 -0.02 0.02 0.03 -0.07 -0.07 -0.05 6 1 -0.22 -0.08 0.20 -0.11 -0.01 0.08 0.25 0.10 -0.32 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 1 0.06 -0.05 -0.04 0.39 -0.09 -0.24 -0.30 0.17 0.13 10 1 0.06 0.05 -0.04 0.39 0.09 -0.24 0.30 0.17 -0.13 11 6 0.09 0.00 -0.02 -0.02 0.01 -0.01 0.03 -0.04 -0.10 12 1 -0.15 0.24 0.31 0.06 -0.09 -0.12 -0.04 -0.05 0.09 13 1 -0.30 -0.25 -0.23 0.11 0.09 0.06 -0.16 -0.05 -0.24 14 6 0.09 0.00 -0.02 -0.02 -0.01 -0.01 -0.03 -0.04 0.10 15 1 -0.15 -0.24 0.31 0.06 0.09 -0.12 0.04 -0.05 -0.09 16 1 -0.30 0.25 -0.22 0.11 -0.09 0.06 0.16 -0.05 0.24 17 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 18 8 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 20 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.05 0.00 21 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 22 1 0.07 0.01 -0.07 0.33 -0.05 -0.30 -0.02 -0.03 0.16 23 1 0.07 -0.01 -0.07 0.33 0.05 -0.30 0.02 -0.03 -0.16 19 20 21 A A A Frequencies -- 858.9083 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 6 -0.06 0.00 0.02 0.00 -0.02 -0.02 -0.02 -0.02 0.01 6 1 0.45 0.29 -0.44 0.32 0.14 -0.28 -0.05 0.02 -0.01 7 6 0.06 0.01 -0.02 -0.01 0.02 -0.01 0.02 -0.02 -0.01 8 1 -0.38 0.26 0.37 0.40 -0.19 -0.36 0.06 0.01 0.01 9 1 0.18 -0.09 -0.08 -0.18 0.05 0.03 -0.43 0.02 0.30 10 1 -0.21 -0.10 0.09 -0.14 -0.04 0.02 0.44 0.02 -0.30 11 6 0.01 0.02 0.01 0.03 0.01 0.00 0.06 0.03 0.05 12 1 -0.01 0.05 0.01 -0.05 0.11 0.08 -0.01 0.06 0.20 13 1 0.00 0.05 -0.01 -0.08 -0.14 -0.02 -0.07 0.04 -0.07 14 6 0.00 0.02 -0.01 0.03 -0.02 0.00 -0.06 0.03 -0.04 15 1 0.00 0.02 0.00 -0.05 -0.12 0.09 0.01 0.06 -0.20 16 1 -0.01 0.07 0.01 -0.08 0.13 -0.02 0.07 0.04 0.07 17 8 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 18 8 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 19 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 20 1 0.00 0.08 0.00 0.01 -0.01 0.00 0.00 0.03 0.00 21 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.00 22 1 0.04 0.03 -0.07 0.27 -0.06 -0.27 -0.31 0.08 0.19 23 1 0.01 0.05 0.02 0.28 0.05 -0.28 0.30 0.08 -0.18 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 6 -0.01 0.01 0.02 0.00 -0.01 0.01 0.03 -0.01 0.03 6 1 0.13 0.18 -0.19 -0.02 -0.03 0.03 0.43 -0.29 0.14 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 1 0.41 -0.05 -0.32 -0.26 0.02 0.14 -0.05 0.00 0.05 10 1 0.41 0.05 -0.32 0.26 0.02 -0.14 0.05 0.00 -0.05 11 6 0.03 0.05 0.05 0.06 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.02 0.15 0.05 -0.03 0.04 0.18 0.00 0.02 0.00 13 1 -0.01 -0.08 0.08 -0.13 0.03 -0.18 -0.03 0.02 -0.03 14 6 0.03 -0.05 0.05 -0.06 0.01 0.02 0.00 0.01 0.01 15 1 -0.02 -0.15 0.05 0.03 0.04 -0.18 0.00 0.02 0.00 16 1 -0.01 0.08 0.07 0.13 0.03 0.18 0.03 0.02 0.03 17 8 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.13 0.01 18 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.13 -0.01 19 6 0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.23 0.00 20 1 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 -0.56 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 22 1 -0.24 0.01 0.15 0.40 -0.01 -0.38 -0.03 0.02 0.04 23 1 -0.25 -0.01 0.16 -0.40 -0.01 0.38 0.03 0.02 -0.04 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 6 0.01 0.00 0.00 0.01 -0.01 -0.03 0.01 0.01 0.00 6 1 -0.01 0.01 0.00 -0.09 -0.26 0.24 0.01 -0.01 0.02 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 -0.02 -0.02 9 1 0.00 0.00 -0.01 -0.33 0.11 -0.25 0.28 -0.02 -0.25 10 1 0.00 0.00 -0.01 -0.33 -0.11 -0.25 -0.28 -0.02 0.25 11 6 0.00 0.00 0.00 0.03 0.16 0.13 0.13 -0.01 0.04 12 1 0.00 0.01 0.00 0.03 0.13 0.09 0.00 -0.13 0.43 13 1 0.01 0.01 0.01 0.04 0.24 0.05 -0.15 -0.12 -0.14 14 6 0.00 0.00 0.00 0.03 -0.16 0.13 -0.13 -0.01 -0.04 15 1 0.00 -0.01 0.00 0.03 -0.13 0.08 -0.01 -0.13 -0.43 16 1 0.01 -0.01 0.01 0.04 -0.24 0.05 0.15 -0.12 0.14 17 8 0.03 0.00 -0.04 0.01 0.01 0.02 0.00 0.00 0.00 18 8 0.03 0.00 -0.04 0.01 -0.01 0.02 0.00 0.00 0.00 19 6 -0.13 0.00 0.14 -0.03 0.00 -0.03 0.00 -0.01 0.00 20 1 -0.32 0.00 -0.62 -0.02 0.00 0.00 0.00 -0.01 0.00 21 1 0.66 0.00 0.18 -0.06 0.00 -0.03 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.01 -0.13 -0.15 -0.15 -0.20 -0.07 23 1 0.00 0.00 0.00 0.01 0.13 -0.14 0.15 -0.20 0.07 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 6 0.01 0.00 0.02 0.00 -0.03 0.01 -0.05 -0.01 -0.01 6 1 0.07 -0.06 0.05 0.41 -0.40 0.21 0.05 0.01 -0.06 7 6 -0.01 0.00 -0.02 0.00 0.03 0.01 0.05 -0.02 0.01 8 1 -0.07 -0.06 -0.05 0.41 0.40 0.22 -0.06 0.01 0.06 9 1 0.01 -0.01 0.01 0.16 -0.03 -0.01 -0.23 0.12 0.05 10 1 -0.01 -0.01 -0.01 0.16 0.03 -0.01 0.23 0.12 -0.05 11 6 0.00 0.00 -0.01 0.00 -0.02 -0.02 -0.04 -0.01 0.13 12 1 -0.01 0.02 0.00 -0.02 0.03 -0.03 0.08 -0.26 0.04 13 1 -0.01 0.00 -0.02 0.01 -0.14 0.06 0.18 -0.13 0.32 14 6 0.00 0.00 0.01 0.00 0.02 -0.02 0.04 -0.01 -0.13 15 1 0.01 0.02 0.00 -0.02 -0.03 -0.03 -0.08 -0.25 -0.04 16 1 0.01 0.00 0.02 0.01 0.14 0.06 -0.18 -0.13 -0.33 17 8 0.02 0.02 -0.02 0.06 -0.05 0.04 -0.02 0.02 -0.02 18 8 -0.02 0.02 0.02 0.06 0.05 0.04 0.02 0.02 0.02 19 6 0.00 -0.03 0.00 -0.17 0.00 -0.14 0.00 -0.04 0.00 20 1 0.00 0.62 0.00 -0.14 0.00 -0.13 0.00 0.09 0.00 21 1 0.00 -0.77 0.00 -0.16 0.00 -0.11 0.00 -0.05 0.00 22 1 0.00 0.02 0.01 -0.02 0.02 0.03 -0.08 -0.30 -0.21 23 1 0.00 0.02 -0.01 -0.02 -0.02 0.03 0.08 -0.30 0.21 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 6 0.16 -0.03 0.21 -0.15 -0.04 -0.15 0.03 0.00 0.01 6 1 0.48 0.09 -0.10 0.02 -0.38 0.12 -0.06 0.04 0.01 7 6 -0.16 -0.03 -0.21 -0.15 0.04 -0.14 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 1 -0.03 0.04 0.04 0.17 0.00 0.02 -0.22 -0.05 -0.27 10 1 0.04 0.04 -0.04 0.16 0.00 0.02 -0.22 0.05 -0.27 11 6 -0.02 0.00 0.03 -0.01 -0.01 -0.01 -0.05 0.05 -0.04 12 1 0.02 -0.06 -0.01 -0.04 0.16 -0.11 -0.07 0.35 -0.31 13 1 0.04 -0.03 0.08 0.02 -0.31 0.18 0.03 -0.28 0.19 14 6 0.02 0.00 -0.03 -0.01 0.01 -0.01 -0.05 -0.05 -0.04 15 1 -0.02 -0.06 0.01 -0.04 -0.16 -0.11 -0.07 -0.35 -0.31 16 1 -0.04 -0.03 -0.08 0.02 0.31 0.18 0.03 0.28 0.19 17 8 0.14 -0.05 0.12 0.07 0.17 0.04 -0.02 -0.02 -0.01 18 8 -0.14 -0.05 -0.12 0.07 -0.17 0.04 -0.02 0.02 -0.01 19 6 0.00 0.22 0.00 0.12 0.00 0.11 0.00 0.00 0.00 20 1 0.00 -0.36 0.00 0.12 0.00 0.16 -0.01 0.00 -0.02 21 1 0.00 -0.22 0.00 0.21 0.00 0.10 -0.03 0.00 -0.01 22 1 -0.03 -0.07 -0.03 -0.01 0.01 0.00 0.04 -0.01 0.09 23 1 0.03 -0.07 0.03 -0.01 -0.01 0.00 0.04 0.01 0.09 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 118.7529 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 6 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.05 0.00 -0.06 6 1 0.00 -0.02 0.02 0.16 -0.06 -0.02 -0.44 0.33 -0.20 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 1 0.05 0.00 0.09 -0.13 -0.07 -0.36 -0.03 0.02 -0.02 10 1 -0.05 0.00 -0.09 -0.13 0.07 -0.36 -0.03 -0.02 -0.02 11 6 -0.07 0.00 0.01 0.01 0.04 -0.05 -0.01 0.03 -0.01 12 1 0.07 -0.41 0.13 0.05 -0.22 0.13 0.01 -0.02 0.02 13 1 -0.01 0.50 -0.19 -0.11 0.33 -0.29 0.01 -0.04 0.03 14 6 0.07 0.00 -0.01 0.01 -0.04 -0.05 -0.01 -0.03 -0.01 15 1 -0.07 -0.41 -0.13 0.05 0.22 0.13 0.01 0.02 0.02 16 1 0.01 0.50 0.20 -0.11 -0.33 -0.29 0.01 0.04 0.03 17 8 0.00 0.00 0.00 0.02 0.03 0.01 0.11 -0.04 0.09 18 8 0.00 0.00 0.00 0.02 -0.03 0.01 0.11 0.04 0.09 19 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.11 0.00 -0.09 20 1 0.00 0.01 0.00 0.01 0.00 0.03 -0.03 0.00 0.05 21 1 0.00 0.00 0.00 0.04 0.00 0.01 0.04 0.00 -0.03 22 1 -0.01 -0.02 -0.01 0.06 0.11 0.12 0.13 0.30 0.08 23 1 0.01 -0.02 0.01 0.06 -0.11 0.12 0.13 -0.30 0.08 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 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.05 -0.06 0.04 6 1 0.10 -0.10 0.08 0.01 0.01 -0.01 -0.38 0.39 -0.22 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 1 0.00 0.04 0.04 -0.30 -0.01 -0.49 0.01 0.00 0.02 10 1 0.00 -0.04 0.04 0.30 -0.01 0.49 -0.01 0.00 -0.02 11 6 -0.01 0.05 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 12 1 0.00 -0.01 0.02 0.04 -0.18 0.06 0.01 -0.01 0.00 13 1 0.03 -0.06 0.07 0.00 -0.05 0.03 -0.02 0.01 -0.01 14 6 -0.01 -0.05 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 15 1 0.00 0.01 0.02 -0.04 -0.18 -0.06 -0.01 -0.01 0.00 16 1 0.03 0.06 0.07 0.00 -0.05 -0.03 0.02 0.01 0.01 17 8 -0.04 0.01 -0.03 0.00 0.00 0.00 -0.03 0.05 -0.03 18 8 -0.04 -0.01 -0.03 0.00 0.00 0.00 0.03 0.05 0.03 19 6 0.03 0.00 0.03 0.00 0.00 0.00 0.00 -0.03 0.00 20 1 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.38 0.00 21 1 -0.02 0.00 0.01 0.00 -0.02 0.00 0.00 -0.38 0.00 22 1 0.25 0.60 0.17 0.13 0.31 0.11 0.00 0.00 0.00 23 1 0.24 -0.60 0.17 -0.13 0.31 -0.11 0.00 0.00 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 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 6 1 0.06 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 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 1 0.14 0.00 0.28 -0.02 0.01 -0.04 0.08 -0.01 0.20 10 1 0.14 0.00 0.28 0.02 0.00 0.04 0.08 0.01 0.20 11 6 0.00 0.04 0.01 -0.02 -0.03 -0.06 0.00 0.12 -0.01 12 1 -0.04 0.37 -0.29 -0.24 0.19 0.41 0.19 -0.29 -0.17 13 1 -0.11 0.32 -0.23 0.38 0.18 0.23 -0.23 -0.24 -0.08 14 6 0.00 -0.04 0.01 0.02 -0.03 0.06 0.00 -0.12 -0.01 15 1 -0.04 -0.37 -0.29 0.24 0.19 -0.41 0.19 0.29 -0.17 16 1 -0.11 -0.32 -0.23 -0.38 0.18 -0.23 -0.23 0.24 -0.07 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 20 1 0.00 0.00 -0.01 0.00 -0.06 0.00 0.10 0.00 0.38 21 1 -0.01 0.00 0.00 0.00 -0.06 0.00 0.39 0.00 0.03 22 1 0.02 0.05 0.03 0.00 0.00 0.00 -0.06 -0.11 -0.04 23 1 0.02 -0.05 0.03 0.00 0.00 0.00 -0.06 0.11 -0.04 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 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.06 0.05 -0.05 6 1 -0.03 0.01 -0.02 0.02 -0.01 0.01 0.11 -0.15 0.09 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 1 0.11 -0.02 0.23 0.05 -0.01 0.12 -0.05 -0.01 -0.09 10 1 0.11 0.02 0.23 0.05 0.01 0.12 0.05 -0.01 0.09 11 6 -0.01 0.12 -0.06 -0.02 0.04 -0.07 0.00 -0.01 0.00 12 1 0.00 -0.09 0.16 -0.19 0.18 0.34 0.02 0.02 -0.09 13 1 0.07 -0.03 0.08 0.30 0.18 0.18 -0.05 0.02 -0.05 14 6 -0.01 -0.12 -0.06 -0.02 -0.04 -0.07 0.00 -0.01 0.00 15 1 0.00 0.09 0.16 -0.19 -0.18 0.34 -0.02 0.02 0.09 16 1 0.07 0.03 0.08 0.30 -0.18 0.18 0.05 0.02 0.05 17 8 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.05 -0.04 -0.03 18 8 0.01 0.01 0.01 -0.01 0.00 -0.01 0.05 -0.04 0.03 19 6 0.06 0.00 0.05 -0.03 0.00 -0.03 0.00 0.14 0.00 20 1 -0.15 0.00 -0.56 0.10 0.00 0.35 0.00 -0.64 0.00 21 1 -0.58 0.00 -0.04 0.36 0.00 0.02 0.00 -0.61 0.00 22 1 -0.07 -0.14 -0.05 -0.03 -0.07 -0.02 -0.06 -0.13 -0.05 23 1 -0.07 0.14 -0.05 -0.03 0.06 -0.02 0.06 -0.13 0.05 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 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.10 0.30 0.02 6 1 -0.04 0.04 -0.02 -0.01 0.00 0.01 0.38 0.11 0.02 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 1 -0.21 -0.01 -0.33 -0.02 -0.03 0.01 -0.19 -0.02 0.08 10 1 0.21 -0.01 0.33 0.02 -0.03 -0.01 -0.19 0.02 0.08 11 6 -0.01 -0.04 0.00 -0.04 0.11 -0.13 -0.01 0.03 0.03 12 1 -0.03 0.16 -0.13 0.09 -0.42 0.17 0.01 -0.13 0.12 13 1 -0.03 0.16 -0.10 0.01 -0.39 0.19 0.09 -0.22 0.21 14 6 0.01 -0.04 0.00 0.04 0.11 0.13 -0.01 -0.03 0.03 15 1 0.03 0.16 0.13 -0.09 -0.42 -0.17 0.01 0.13 0.12 16 1 0.03 0.16 0.10 -0.01 -0.39 -0.19 0.09 0.22 0.21 17 8 0.01 0.01 0.01 0.00 0.00 0.00 0.03 0.03 0.01 18 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.03 -0.03 0.01 19 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 20 1 0.00 0.16 0.00 0.00 0.01 0.00 -0.03 0.00 -0.03 21 1 0.00 0.15 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 22 1 -0.20 -0.41 -0.15 -0.10 -0.20 -0.07 -0.02 0.06 0.07 23 1 0.19 -0.41 0.15 0.10 -0.20 0.07 -0.02 -0.06 0.07 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 6 0.00 -0.03 0.00 0.01 0.37 -0.02 -0.01 -0.01 0.01 6 1 -0.04 0.00 -0.01 0.16 0.09 0.22 -0.01 0.01 -0.02 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 0.00 0.01 0.02 9 1 0.27 -0.06 0.35 0.07 0.09 0.09 -0.03 0.15 -0.10 10 1 0.27 0.06 0.35 0.07 -0.09 0.09 0.03 0.15 0.10 11 6 0.02 0.01 0.04 0.00 -0.02 -0.02 -0.02 -0.01 -0.05 12 1 0.01 -0.13 0.15 0.01 0.10 -0.11 0.02 0.10 -0.16 13 1 0.03 -0.08 0.07 -0.04 0.10 -0.09 -0.04 0.05 -0.05 14 6 0.02 -0.01 0.04 0.00 0.02 -0.02 0.02 -0.01 0.05 15 1 0.01 0.13 0.15 0.01 -0.10 -0.11 -0.02 0.10 0.16 16 1 0.03 0.08 0.07 -0.04 -0.10 -0.09 0.04 0.05 0.06 17 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 22 1 0.23 0.19 0.20 0.02 -0.04 -0.06 0.06 0.32 0.00 23 1 0.23 -0.19 0.20 0.02 0.04 -0.06 -0.06 0.32 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 6 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 11 6 -0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 0.02 12 1 0.43 0.18 0.16 -0.02 -0.01 -0.01 0.43 0.18 0.16 13 1 0.31 -0.17 -0.36 -0.01 0.00 0.01 0.30 -0.18 -0.36 14 6 0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 0.02 15 1 -0.43 0.18 -0.16 -0.02 0.01 -0.01 0.43 -0.18 0.16 16 1 -0.31 -0.18 0.36 -0.01 0.00 0.01 0.30 0.18 -0.36 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.64 0.00 -0.17 0.05 0.00 -0.01 21 1 0.00 0.00 0.00 0.05 0.00 -0.74 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 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.01 0.02 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 0.00 9 1 0.00 0.00 0.00 -0.02 -0.13 0.01 -0.02 -0.13 0.01 10 1 0.00 0.00 0.00 0.02 -0.13 -0.01 -0.02 0.12 0.01 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.01 -0.02 -0.03 12 1 -0.01 0.00 0.00 0.44 0.17 0.13 0.45 0.17 0.13 13 1 -0.02 0.01 0.02 -0.32 0.15 0.33 -0.32 0.16 0.33 14 6 0.00 0.00 0.00 0.01 -0.03 0.03 -0.01 0.02 -0.03 15 1 -0.01 0.00 0.00 -0.45 0.17 -0.13 0.44 -0.17 0.13 16 1 -0.02 -0.01 0.02 0.32 0.16 -0.33 -0.32 -0.15 0.33 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.70 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 -0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 -0.02 22 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 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 -- 32.1477 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 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.04 0.03 6 1 -0.06 -0.16 -0.17 0.05 0.13 0.13 -0.17 -0.43 -0.46 7 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.04 -0.03 8 1 0.07 -0.16 0.17 0.05 -0.12 0.13 0.18 -0.44 0.47 9 1 0.10 0.63 -0.05 0.10 0.64 -0.06 -0.04 -0.24 0.02 10 1 -0.10 0.62 0.05 0.11 -0.65 -0.06 0.04 -0.23 -0.02 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.10 0.04 0.03 0.09 0.03 0.03 -0.02 -0.01 -0.01 13 1 -0.06 0.03 0.06 -0.05 0.02 0.05 0.01 0.00 -0.01 14 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.09 0.03 -0.03 0.09 -0.03 0.03 0.02 -0.01 0.01 16 1 0.06 0.03 -0.06 -0.05 -0.02 0.05 -0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.08 -0.07 0.09 0.07 -0.06 0.08 -0.04 0.03 -0.04 23 1 -0.08 -0.07 -0.09 0.07 0.07 0.09 0.04 0.03 0.04 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 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 6 1 0.17 0.44 0.47 0.00 -0.01 -0.01 -0.04 -0.09 -0.10 7 6 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 0.17 -0.43 0.46 0.00 -0.01 0.01 -0.04 0.09 -0.10 9 1 -0.02 -0.15 0.01 -0.03 -0.15 0.01 0.03 0.16 -0.01 10 1 -0.02 0.15 0.01 0.03 -0.15 -0.01 0.03 -0.16 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.03 0.01 0.01 13 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 -0.01 0.01 0.00 0.00 0.03 -0.01 0.01 16 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 22 1 -0.10 0.09 -0.12 0.38 -0.35 0.46 -0.37 0.34 -0.44 23 1 -0.10 -0.09 -0.12 -0.38 -0.34 -0.46 -0.37 -0.34 -0.44 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.876621643.887891763.75963 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 -66.390229 -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 -0.000010868 -0.000014279 0.000000815 2 6 0.000005853 0.000003380 -0.000002003 3 6 -0.000017006 0.000002219 -0.000000363 4 6 0.000005076 0.000026765 0.000013320 5 6 0.000015840 0.000008088 0.000012967 6 1 -0.000007811 0.000006519 -0.000001327 7 6 -0.000013913 -0.000028908 -0.000008798 8 1 0.000011448 -0.000001585 0.000008795 9 1 0.000000448 -0.000003487 -0.000000668 10 1 0.000004179 0.000000385 -0.000002045 11 6 0.000001425 0.000002541 -0.000005364 12 1 -0.000000980 0.000000245 0.000000791 13 1 -0.000001043 -0.000000295 -0.000001043 14 6 -0.000000904 0.000002242 -0.000005544 15 1 0.000000071 -0.000001341 0.000001138 16 1 -0.000001416 0.000001314 -0.000001416 17 8 -0.000009162 -0.000001681 -0.000006991 18 8 0.000018278 0.000001322 0.000001625 19 6 0.000000829 -0.000003257 -0.000002725 20 1 0.000000000 0.000000404 0.000000398 21 1 -0.000000504 -0.000000684 -0.000000118 22 1 -0.000000172 0.000000657 -0.000000040 23 1 0.000000332 -0.000000566 -0.000001403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028908 RMS 0.000007719 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014833 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 -0.52860 -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)= 0.00025611 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 2.74454 0.00000 0.00000 0.00004 0.00004 2.74458 R26 2.74464 -0.00001 0.00000 -0.00005 -0.00005 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 2.14619 -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 1.87452 0.00001 0.00000 0.00001 0.00001 1.87452 A48 1.87453 0.00000 0.00000 -0.00001 -0.00001 1.87452 A49 1.86180 0.00000 0.00000 -0.00001 -0.00001 1.86179 A50 1.88856 0.00000 0.00000 -0.00001 -0.00001 1.88855 A51 1.89790 0.00000 0.00000 -0.00003 -0.00003 1.89787 A52 1.88853 0.00000 0.00000 0.00002 0.00002 1.88855 A53 1.89785 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 -0.00044 -0.00044 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 0.05722 0.00000 0.00000 0.00000 0.00000 0.05722 D85 2.08565 0.00000 0.00000 0.00001 0.00001 2.08566 D86 -1.98678 0.00000 0.00000 -0.00001 -0.00001 -1.98680 D87 -0.05700 0.00000 0.00000 -0.00022 -0.00022 -0.05722 D88 -2.08545 0.00000 0.00000 -0.00021 -0.00021 -2.08566 D89 1.98704 0.00000 0.00000 -0.00024 -0.00024 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=-2.492385D-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(1,23) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,5) 2.1453 -DE/DX = 0.0 ! ! R5 R(2,6) 2.3618 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5074 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R9 R(3,7) 2.1437 -DE/DX = 0.0 ! ! R10 R(3,8) 2.3613 -DE/DX = 0.0 ! ! R11 R(3,9) 1.0896 -DE/DX = 0.0 ! ! R12 R(3,11) 1.5075 -DE/DX = 0.0 ! ! R13 R(4,22) 1.0853 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0734 -DE/DX = 0.0 ! ! R15 R(5,7) 1.4009 -DE/DX = 0.0 ! ! R16 R(5,18) 1.4123 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0735 -DE/DX = 0.0 ! ! R18 R(7,17) 1.4124 -DE/DX = 0.0 ! ! R19 R(8,9) 2.4124 -DE/DX = 0.0 ! ! R20 R(11,12) 1.1086 -DE/DX = 0.0 ! ! R21 R(11,13) 1.1101 -DE/DX = 0.0 ! ! R22 R(11,14) 1.541 -DE/DX = 0.0 ! ! R23 R(14,15) 1.1086 -DE/DX = 0.0 ! ! R24 R(14,16) 1.1101 -DE/DX = 0.0 ! ! R25 R(17,19) 1.4523 -DE/DX = 0.0 ! ! R26 R(18,19) 1.4524 -DE/DX = 0.0 ! ! R27 R(19,20) 1.0982 -DE/DX = 0.0 ! ! R28 R(19,21) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9467 -DE/DX = 0.0 ! ! A2 A(2,1,23) 121.1533 -DE/DX = 0.0 ! ! A3 A(4,1,23) 120.1466 -DE/DX = 0.0 ! ! A4 A(1,2,5) 95.6031 -DE/DX = 0.0 ! ! A5 A(1,2,6) 88.4072 -DE/DX = 0.0 ! ! A6 A(1,2,10) 120.6871 -DE/DX = 0.0 ! ! A7 A(1,2,14) 120.197 -DE/DX = 0.0 ! ! A8 A(5,2,10) 98.0394 -DE/DX = 0.0 ! ! A9 A(5,2,14) 97.2166 -DE/DX = 0.0 ! ! A10 A(6,2,10) 79.4536 -DE/DX = 0.0 ! ! A11 A(6,2,14) 122.9132 -DE/DX = 0.0 ! ! A12 A(10,2,14) 114.8043 -DE/DX = 0.0 ! ! A13 A(4,3,7) 95.641 -DE/DX = 0.0 ! ! A14 A(4,3,8) 88.4323 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.6824 -DE/DX = 0.0 ! ! A16 A(4,3,11) 120.1802 -DE/DX = 0.0 ! ! A17 A(7,3,9) 98.0227 -DE/DX = 0.0 ! ! A18 A(7,3,11) 97.2603 -DE/DX = 0.0 ! ! A19 A(8,3,11) 122.9673 -DE/DX = 0.0 ! ! A20 A(9,3,11) 114.7989 -DE/DX = 0.0 ! ! A21 A(1,4,3) 117.9405 -DE/DX = 0.0 ! ! A22 A(1,4,22) 120.1506 -DE/DX = 0.0 ! ! A23 A(3,4,22) 121.1543 -DE/DX = 0.0 ! ! A24 A(2,5,7) 107.7647 -DE/DX = 0.0 ! ! A25 A(2,5,18) 102.6155 -DE/DX = 0.0 ! ! A26 A(6,5,7) 131.8648 -DE/DX = 0.0 ! ! A27 A(6,5,18) 111.2115 -DE/DX = 0.0 ! ! A28 A(7,5,18) 109.2079 -DE/DX = 0.0 ! ! A29 A(3,7,5) 107.7689 -DE/DX = 0.0 ! ! A30 A(3,7,17) 102.635 -DE/DX = 0.0 ! ! A31 A(5,7,8) 131.8317 -DE/DX = 0.0 ! ! A32 A(5,7,17) 109.2015 -DE/DX = 0.0 ! ! A33 A(8,7,17) 111.209 -DE/DX = 0.0 ! ! A34 A(7,8,9) 84.0466 -DE/DX = 0.0 ! ! A35 A(3,11,12) 109.9043 -DE/DX = 0.0 ! ! A36 A(3,11,13) 107.9303 -DE/DX = 0.0 ! ! A37 A(3,11,14) 112.8081 -DE/DX = 0.0 ! ! A38 A(12,11,13) 105.7653 -DE/DX = 0.0 ! ! A39 A(12,11,14) 110.5893 -DE/DX = 0.0 ! ! A40 A(13,11,14) 109.5664 -DE/DX = 0.0 ! ! A41 A(2,14,11) 112.8072 -DE/DX = 0.0 ! ! A42 A(2,14,15) 109.9024 -DE/DX = 0.0 ! ! A43 A(2,14,16) 107.934 -DE/DX = 0.0 ! ! A44 A(11,14,15) 110.5887 -DE/DX = 0.0 ! ! A45 A(11,14,16) 109.5673 -DE/DX = 0.0 ! ! A46 A(15,14,16) 105.764 -DE/DX = 0.0 ! ! A47 A(7,17,19) 107.4018 -DE/DX = 0.0 ! ! A48 A(5,18,19) 107.4028 -DE/DX = 0.0 ! ! A49 A(17,19,18) 106.6732 -DE/DX = 0.0 ! ! A50 A(17,19,20) 108.2065 -DE/DX = 0.0 ! ! A51 A(17,19,21) 108.7416 -DE/DX = 0.0 ! ! A52 A(18,19,20) 108.2049 -DE/DX = 0.0 ! ! A53 A(18,19,21) 108.7386 -DE/DX = 0.0 ! ! A54 A(20,19,21) 115.8996 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -66.4476 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -92.5152 -DE/DX = 0.0 ! ! D3 D(4,1,2,10) -169.2523 -DE/DX = 0.0 ! ! D4 D(4,1,2,14) 35.2727 -DE/DX = 0.0 ! ! D5 D(23,1,2,5) 103.6215 -DE/DX = 0.0 ! ! D6 D(23,1,2,6) 77.5539 -DE/DX = 0.0 ! ! D7 D(23,1,2,10) 0.8168 -DE/DX = 0.0 ! ! D8 D(23,1,2,14) -154.6582 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0131 -DE/DX = 0.0 ! ! D10 D(2,1,4,22) 170.1782 -DE/DX = 0.0 ! ! D11 D(23,1,4,3) -170.1599 -DE/DX = 0.0 ! ! D12 D(23,1,4,22) 0.0052 -DE/DX = 0.0 ! ! D13 D(1,2,5,7) 58.2643 -DE/DX = 0.0 ! ! D14 D(1,2,5,18) 173.4606 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) -179.6122 -DE/DX = 0.0 ! ! D16 D(10,2,5,18) -64.4158 -DE/DX = 0.0 ! ! D17 D(14,2,5,7) -63.1919 -DE/DX = 0.0 ! ! D18 D(14,2,5,18) 52.0044 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) -33.5876 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -157.5022 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) 87.6088 -DE/DX = 0.0 ! ! D22 D(5,2,14,11) 67.2226 -DE/DX = 0.0 ! ! D23 D(5,2,14,15) -56.6921 -DE/DX = 0.0 ! ! D24 D(5,2,14,16) -171.5811 -DE/DX = 0.0 ! ! D25 D(6,2,14,11) 76.1893 -DE/DX = 0.0 ! ! D26 D(6,2,14,15) -47.7254 -DE/DX = 0.0 ! ! D27 D(6,2,14,16) -162.6144 -DE/DX = 0.0 ! ! D28 D(10,2,14,11) 169.5688 -DE/DX = 0.0 ! ! D29 D(10,2,14,15) 45.6541 -DE/DX = 0.0 ! ! D30 D(10,2,14,16) -69.2349 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) 66.4833 -DE/DX = 0.0 ! ! D32 D(7,3,4,22) -103.5781 -DE/DX = 0.0 ! ! D33 D(8,3,4,1) 92.5574 -DE/DX = 0.0 ! ! D34 D(8,3,4,22) -77.504 -DE/DX = 0.0 ! ! D35 D(9,3,4,1) 169.291 -DE/DX = 0.0 ! ! D36 D(9,3,4,22) -0.7704 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) -35.308 -DE/DX = 0.0 ! ! D38 D(11,3,4,22) 154.6306 -DE/DX = 0.0 ! ! D39 D(4,3,7,5) -58.2656 -DE/DX = 0.0 ! ! D40 D(4,3,7,17) -173.4655 -DE/DX = 0.0 ! ! D41 D(9,3,7,5) 179.6106 -DE/DX = 0.0 ! ! D42 D(9,3,7,17) 64.4107 -DE/DX = 0.0 ! ! D43 D(11,3,7,5) 63.1898 -DE/DX = 0.0 ! ! D44 D(11,3,7,17) -52.0101 -DE/DX = 0.0 ! ! D45 D(4,3,11,12) 157.5658 -DE/DX = 0.0 ! ! D46 D(4,3,11,13) -87.5448 -DE/DX = 0.0 ! ! D47 D(4,3,11,14) 33.6484 -DE/DX = 0.0 ! ! D48 D(7,3,11,12) 56.6879 -DE/DX = 0.0 ! ! D49 D(7,3,11,13) 171.5774 -DE/DX = 0.0 ! ! D50 D(7,3,11,14) -67.2295 -DE/DX = 0.0 ! ! D51 D(8,3,11,12) 47.7212 -DE/DX = 0.0 ! ! D52 D(8,3,11,13) 162.6106 -DE/DX = 0.0 ! ! D53 D(8,3,11,14) -76.1963 -DE/DX = 0.0 ! ! D54 D(9,3,11,12) -45.6601 -DE/DX = 0.0 ! ! D55 D(9,3,11,13) 69.2293 -DE/DX = 0.0 ! ! D56 D(9,3,11,14) -169.5776 -DE/DX = 0.0 ! ! D57 D(2,5,7,3) -0.0005 -DE/DX = 0.0 ! ! D58 D(2,5,7,8) -103.5408 -DE/DX = 0.0 ! ! D59 D(2,5,7,17) 110.7829 -DE/DX = 0.0 ! ! D60 D(6,5,7,3) 103.4784 -DE/DX = 0.0 ! ! D61 D(6,5,7,8) -0.0619 -DE/DX = 0.0 ! ! D62 D(6,5,7,17) -145.7381 -DE/DX = 0.0 ! ! D63 D(18,5,7,3) -110.7622 -DE/DX = 0.0 ! ! D64 D(18,5,7,8) 145.6975 -DE/DX = 0.0 ! ! D65 D(18,5,7,17) 0.0212 -DE/DX = 0.0 ! ! D66 D(2,5,18,19) -112.0944 -DE/DX = 0.0 ! ! D67 D(6,5,18,19) 155.3409 -DE/DX = 0.0 ! ! D68 D(7,5,18,19) 2.0515 -DE/DX = 0.0 ! ! D69 D(5,7,8,9) 131.2598 -DE/DX = 0.0 ! ! D70 D(9,7,8,3) -19.1516 -DE/DX = 0.0 ! ! D71 D(17,7,8,9) -83.5733 -DE/DX = 0.0 ! ! D72 D(3,7,17,19) 112.0722 -DE/DX = 0.0 ! ! D73 D(5,7,17,19) -2.0853 -DE/DX = 0.0 ! ! D74 D(8,7,17,19) -155.2988 -DE/DX = 0.0 ! ! D75 D(3,11,14,2) -0.0356 -DE/DX = 0.0 ! ! D76 D(3,11,14,15) 123.4998 -DE/DX = 0.0 ! ! D77 D(3,11,14,16) -120.2992 -DE/DX = 0.0 ! ! D78 D(12,11,14,2) -123.5746 -DE/DX = 0.0 ! ! D79 D(12,11,14,15) -0.0391 -DE/DX = 0.0 ! ! D80 D(12,11,14,16) 116.1618 -DE/DX = 0.0 ! ! D81 D(13,11,14,2) 120.2232 -DE/DX = 0.0 ! ! D82 D(13,11,14,15) -116.2414 -DE/DX = 0.0 ! ! D83 D(13,11,14,16) -0.0404 -DE/DX = 0.0 ! ! D84 D(7,17,19,18) 3.2786 -DE/DX = 0.0 ! ! D85 D(7,17,19,20) 119.4991 -DE/DX = 0.0 ! ! D86 D(7,17,19,21) -113.8344 -DE/DX = 0.0 ! ! D87 D(5,18,19,17) -3.2661 -DE/DX = 0.0 ! ! D88 D(5,18,19,20) -119.4875 -DE/DX = 0.0 ! ! D89 D(5,18,19,21) 113.849 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C9H12O2|SPK15|23-Jan-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||exo _TS_TSPM6||0,1|C,-2.0408423212,-0.6249586429,-0.7302325651|C,-1.122531 8383,-1.3380446019,0.0326678706|C,-1.0655293242,1.3670954641,0.1780918 841|C,-2.0114167476,0.7790116552,-0.6547015412|C,0.6093524559,-0.66023 53656,-1.0366644362|H,0.3312266446,-1.3292372709,-1.8286639669|C,0.638 149898,0.7383040239,-0.9610370542|H,0.3901293018,1.4992367057,-1.67643 65017|H,-0.8843497478,2.4409367831,0.1424923268|H,-0.9858538639,-2.408 3521886,-0.1186913442|C,-0.6819803457,0.7038588144,1.4763479045|H,0.31 83647234,1.056200523,1.7990513423|H,-1.3900951024,1.0488276007,2.25862 00073|C,-0.7139345034,-0.8345433708,1.3934795957|H,0.270462778,-1.2605 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 14:56:13 2018.