Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7420. 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. 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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 21-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_ts_ pm6.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity int=grid=ultrafine --------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-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=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- ex2 endo ts pm6 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6125 -0.76294 1.41779 C 0.57658 0.67677 1.45185 C 1.00409 1.36548 0.35784 C -0.65932 0.70741 -0.96 C -0.65417 -0.66116 -1.00132 H 0.03885 1.16377 2.26029 H 0.09753 -1.31247 2.20111 O -1.76454 1.15923 -0.20565 O -1.74138 -1.17015 -0.26287 C 1.08168 -1.37974 0.30037 H 0.95032 -2.45145 0.15371 C 2.10011 -0.72992 -0.60051 H 3.10269 -1.0817 -0.27168 H 1.99501 -1.08672 -1.64237 C 2.06712 0.81084 -0.5575 C -2.42285 -0.02514 0.32221 H -2.27827 -0.05185 1.40999 H -3.46132 -0.02634 -0.03169 H -0.21818 -1.40212 -1.6375 H -0.25683 1.48254 -1.5798 H 3.04647 1.18556 -0.18661 H 1.96787 1.22067 -1.57997 H 0.82874 2.43795 0.26837 Add virtual bond connecting atoms C4 and C3 Dist= 4.20D+00. Add virtual bond connecting atoms C5 and C10 Dist= 4.32D+00. Add virtual bond connecting atoms H19 and C10 Dist= 4.41D+00. Add virtual bond connecting atoms H19 and H14 Dist= 4.22D+00. Add virtual bond connecting atoms H20 and C3 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4406 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0866 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.3599 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3616 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0862 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.2219 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.5085 calculate D2E/DX2 analytically ! ! R8 R(3,20) 2.3147 calculate D2E/DX2 analytically ! ! R9 R(3,23) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3692 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.4123 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.071 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.4094 calculate D2E/DX2 analytically ! ! R14 R(5,10) 2.2856 calculate D2E/DX2 analytically ! ! R15 R(5,19) 1.0695 calculate D2E/DX2 analytically ! ! R16 R(8,16) 1.4542 calculate D2E/DX2 analytically ! ! R17 R(9,16) 1.4553 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(10,12) 1.507 calculate D2E/DX2 analytically ! ! R20 R(10,19) 2.3335 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.1122 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.1063 calculate D2E/DX2 analytically ! ! R23 R(12,15) 1.5417 calculate D2E/DX2 analytically ! ! R24 R(14,19) 2.2356 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.1122 calculate D2E/DX2 analytically ! ! R26 R(15,22) 1.106 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.0977 calculate D2E/DX2 analytically ! ! R28 R(16,18) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 118.4607 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 118.7729 calculate D2E/DX2 analytically ! ! A3 A(7,1,10) 121.7684 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5999 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.5555 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.7797 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 95.2609 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 121.5219 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 121.8112 calculate D2E/DX2 analytically ! ! A10 A(2,3,23) 120.8594 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 93.3694 calculate D2E/DX2 analytically ! ! A12 A(4,3,23) 97.0221 calculate D2E/DX2 analytically ! ! A13 A(15,3,20) 83.9458 calculate D2E/DX2 analytically ! ! A14 A(15,3,23) 115.1623 calculate D2E/DX2 analytically ! ! A15 A(20,3,23) 78.1107 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 108.1272 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 100.0384 calculate D2E/DX2 analytically ! ! A18 A(5,4,8) 109.8054 calculate D2E/DX2 analytically ! ! A19 A(5,4,20) 134.7934 calculate D2E/DX2 analytically ! ! A20 A(8,4,20) 111.818 calculate D2E/DX2 analytically ! ! A21 A(4,5,9) 110.0146 calculate D2E/DX2 analytically ! ! A22 A(4,5,10) 107.453 calculate D2E/DX2 analytically ! ! A23 A(4,5,19) 135.396 calculate D2E/DX2 analytically ! ! A24 A(9,5,10) 100.0154 calculate D2E/DX2 analytically ! ! A25 A(9,5,19) 112.0815 calculate D2E/DX2 analytically ! ! A26 A(4,8,16) 106.7129 calculate D2E/DX2 analytically ! ! A27 A(5,9,16) 106.7222 calculate D2E/DX2 analytically ! ! A28 A(1,10,5) 93.6322 calculate D2E/DX2 analytically ! ! A29 A(1,10,11) 121.005 calculate D2E/DX2 analytically ! ! A30 A(1,10,12) 121.9244 calculate D2E/DX2 analytically ! ! A31 A(1,10,19) 119.6403 calculate D2E/DX2 analytically ! ! A32 A(5,10,11) 98.1066 calculate D2E/DX2 analytically ! ! A33 A(5,10,12) 92.1334 calculate D2E/DX2 analytically ! ! A34 A(11,10,12) 115.1583 calculate D2E/DX2 analytically ! ! A35 A(11,10,19) 79.1434 calculate D2E/DX2 analytically ! ! A36 A(12,10,19) 83.347 calculate D2E/DX2 analytically ! ! A37 A(10,12,13) 107.2209 calculate D2E/DX2 analytically ! ! A38 A(10,12,14) 111.0825 calculate D2E/DX2 analytically ! ! A39 A(10,12,15) 113.5659 calculate D2E/DX2 analytically ! ! A40 A(13,12,14) 105.1924 calculate D2E/DX2 analytically ! ! A41 A(13,12,15) 109.0946 calculate D2E/DX2 analytically ! ! A42 A(14,12,15) 110.2777 calculate D2E/DX2 analytically ! ! A43 A(12,14,19) 97.9035 calculate D2E/DX2 analytically ! ! A44 A(3,15,12) 113.5445 calculate D2E/DX2 analytically ! ! A45 A(3,15,21) 107.1144 calculate D2E/DX2 analytically ! ! A46 A(3,15,22) 111.1908 calculate D2E/DX2 analytically ! ! A47 A(12,15,21) 109.0967 calculate D2E/DX2 analytically ! ! A48 A(12,15,22) 110.2707 calculate D2E/DX2 analytically ! ! A49 A(21,15,22) 105.2153 calculate D2E/DX2 analytically ! ! A50 A(8,16,9) 106.4329 calculate D2E/DX2 analytically ! ! A51 A(8,16,17) 108.6572 calculate D2E/DX2 analytically ! ! A52 A(8,16,18) 108.1976 calculate D2E/DX2 analytically ! ! A53 A(9,16,17) 108.5176 calculate D2E/DX2 analytically ! ! A54 A(9,16,18) 108.2226 calculate D2E/DX2 analytically ! ! A55 A(17,16,18) 116.3787 calculate D2E/DX2 analytically ! ! A56 A(5,19,14) 107.8862 calculate D2E/DX2 analytically ! ! A57 A(10,19,14) 56.5642 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -168.2409 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 0.175 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 0.5395 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,6) 168.9554 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,5) -66.4026 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,11) -168.1152 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,12) 28.387 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,19) -73.0016 calculate D2E/DX2 analytically ! ! D9 D(7,1,10,5) 101.9903 calculate D2E/DX2 analytically ! ! D10 D(7,1,10,11) 0.2777 calculate D2E/DX2 analytically ! ! D11 D(7,1,10,12) -163.22 calculate D2E/DX2 analytically ! ! D12 D(7,1,10,19) 95.3914 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 67.4518 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,15) -29.7701 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,20) 73.8126 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,23) 168.874 calculate D2E/DX2 analytically ! ! D17 D(6,2,3,4) -100.5731 calculate D2E/DX2 analytically ! ! D18 D(6,2,3,15) 162.205 calculate D2E/DX2 analytically ! ! D19 D(6,2,3,20) -94.2123 calculate D2E/DX2 analytically ! ! D20 D(6,2,3,23) 0.849 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -57.486 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,8) 57.3496 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) 64.6119 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,8) 179.4474 calculate D2E/DX2 analytically ! ! D25 D(23,3,4,5) -179.5143 calculate D2E/DX2 analytically ! ! D26 D(23,3,4,8) -64.6788 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,12) 28.7382 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,21) -91.7645 calculate D2E/DX2 analytically ! ! D29 D(2,3,15,22) 153.7856 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,12) -69.533 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,21) 169.9644 calculate D2E/DX2 analytically ! ! D32 D(4,3,15,22) 55.5145 calculate D2E/DX2 analytically ! ! D33 D(20,3,15,12) -95.0957 calculate D2E/DX2 analytically ! ! D34 D(20,3,15,21) 144.4016 calculate D2E/DX2 analytically ! ! D35 D(20,3,15,22) 29.9517 calculate D2E/DX2 analytically ! ! D36 D(23,3,15,12) -168.9118 calculate D2E/DX2 analytically ! ! D37 D(23,3,15,21) 70.5856 calculate D2E/DX2 analytically ! ! D38 D(23,3,15,22) -43.8643 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,9) 107.4124 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,10) -0.5592 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,19) -92.6883 calculate D2E/DX2 analytically ! ! D42 D(8,4,5,9) -0.8181 calculate D2E/DX2 analytically ! ! D43 D(8,4,5,10) -108.7897 calculate D2E/DX2 analytically ! ! D44 D(8,4,5,19) 159.0813 calculate D2E/DX2 analytically ! ! D45 D(20,4,5,9) -156.9088 calculate D2E/DX2 analytically ! ! D46 D(20,4,5,10) 95.1196 calculate D2E/DX2 analytically ! ! D47 D(20,4,5,19) 2.9905 calculate D2E/DX2 analytically ! ! D48 D(3,4,8,16) -109.4933 calculate D2E/DX2 analytically ! ! D49 D(5,4,8,16) 4.0585 calculate D2E/DX2 analytically ! ! D50 D(20,4,8,16) 166.0109 calculate D2E/DX2 analytically ! ! D51 D(4,5,9,16) -2.7659 calculate D2E/DX2 analytically ! ! D52 D(10,5,9,16) 110.0935 calculate D2E/DX2 analytically ! ! D53 D(19,5,9,16) -167.6704 calculate D2E/DX2 analytically ! ! D54 D(4,5,10,1) 58.4278 calculate D2E/DX2 analytically ! ! D55 D(4,5,10,11) -179.5396 calculate D2E/DX2 analytically ! ! D56 D(4,5,10,12) -63.7533 calculate D2E/DX2 analytically ! ! D57 D(9,5,10,1) -56.3975 calculate D2E/DX2 analytically ! ! D58 D(9,5,10,11) 65.6351 calculate D2E/DX2 analytically ! ! D59 D(9,5,10,12) -178.5786 calculate D2E/DX2 analytically ! ! D60 D(4,5,19,14) 57.821 calculate D2E/DX2 analytically ! ! D61 D(9,5,19,14) -142.5731 calculate D2E/DX2 analytically ! ! D62 D(4,8,16,9) -5.5992 calculate D2E/DX2 analytically ! ! D63 D(4,8,16,17) 111.0851 calculate D2E/DX2 analytically ! ! D64 D(4,8,16,18) -121.7125 calculate D2E/DX2 analytically ! ! D65 D(5,9,16,8) 5.1281 calculate D2E/DX2 analytically ! ! D66 D(5,9,16,17) -111.6494 calculate D2E/DX2 analytically ! ! D67 D(5,9,16,18) 121.2247 calculate D2E/DX2 analytically ! ! D68 D(1,10,12,13) 93.888 calculate D2E/DX2 analytically ! ! D69 D(1,10,12,14) -151.685 calculate D2E/DX2 analytically ! ! D70 D(1,10,12,15) -26.6985 calculate D2E/DX2 analytically ! ! D71 D(5,10,12,13) -170.4937 calculate D2E/DX2 analytically ! ! D72 D(5,10,12,14) -56.0666 calculate D2E/DX2 analytically ! ! D73 D(5,10,12,15) 68.9199 calculate D2E/DX2 analytically ! ! D74 D(11,10,12,13) -70.5082 calculate D2E/DX2 analytically ! ! D75 D(11,10,12,14) 43.9189 calculate D2E/DX2 analytically ! ! D76 D(11,10,12,15) 168.9054 calculate D2E/DX2 analytically ! ! D77 D(19,10,12,13) -145.1836 calculate D2E/DX2 analytically ! ! D78 D(19,10,12,14) -30.7566 calculate D2E/DX2 analytically ! ! D79 D(19,10,12,15) 94.2299 calculate D2E/DX2 analytically ! ! D80 D(1,10,19,14) 139.5408 calculate D2E/DX2 analytically ! ! D81 D(11,10,19,14) -100.833 calculate D2E/DX2 analytically ! ! D82 D(12,10,19,14) 16.4363 calculate D2E/DX2 analytically ! ! D83 D(10,12,14,19) 32.3642 calculate D2E/DX2 analytically ! ! D84 D(13,12,14,19) 148.0523 calculate D2E/DX2 analytically ! ! D85 D(15,12,14,19) -94.4507 calculate D2E/DX2 analytically ! ! D86 D(10,12,15,3) -1.1113 calculate D2E/DX2 analytically ! ! D87 D(10,12,15,21) 118.266 calculate D2E/DX2 analytically ! ! D88 D(10,12,15,22) -126.6507 calculate D2E/DX2 analytically ! ! D89 D(13,12,15,3) -120.6356 calculate D2E/DX2 analytically ! ! D90 D(13,12,15,21) -1.2584 calculate D2E/DX2 analytically ! ! D91 D(13,12,15,22) 113.8249 calculate D2E/DX2 analytically ! ! D92 D(14,12,15,3) 124.3059 calculate D2E/DX2 analytically ! ! D93 D(14,12,15,21) -116.3168 calculate D2E/DX2 analytically ! ! D94 D(14,12,15,22) -1.2336 calculate D2E/DX2 analytically ! ! D95 D(12,14,19,5) 33.377 calculate D2E/DX2 analytically ! ! D96 D(12,14,19,10) -22.7383 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 0.612500 -0.762941 1.417791 2 6 0 0.576582 0.676769 1.451848 3 6 0 1.004088 1.365482 0.357839 4 6 0 -0.659318 0.707407 -0.960003 5 6 0 -0.654166 -0.661157 -1.001324 6 1 0 0.038850 1.163766 2.260291 7 1 0 0.097529 -1.312465 2.201113 8 8 0 -1.764541 1.159230 -0.205651 9 8 0 -1.741378 -1.170153 -0.262866 10 6 0 1.081677 -1.379742 0.300366 11 1 0 0.950316 -2.451452 0.153713 12 6 0 2.100108 -0.729917 -0.600510 13 1 0 3.102694 -1.081701 -0.271678 14 1 0 1.995012 -1.086720 -1.642365 15 6 0 2.067124 0.810836 -0.557503 16 6 0 -2.422848 -0.025144 0.322205 17 1 0 -2.278271 -0.051852 1.409990 18 1 0 -3.461324 -0.026342 -0.031687 19 1 0 -0.218177 -1.402121 -1.637501 20 1 0 -0.256830 1.482535 -1.579795 21 1 0 3.046466 1.185560 -0.186614 22 1 0 1.967872 1.220670 -1.579968 23 1 0 0.828736 2.437946 0.268374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440561 0.000000 3 C 2.409777 1.361596 0.000000 4 C 3.071376 2.710242 2.221866 0.000000 5 C 2.732567 3.053333 2.950321 1.369197 0.000000 6 H 2.179697 1.086233 2.142825 3.326559 3.801151 7 H 1.086630 2.178977 3.375042 3.826925 3.353334 8 O 3.461305 2.908768 2.832908 1.412342 2.275926 9 O 2.920817 3.424077 3.788443 2.276419 1.409407 10 C 1.359856 2.410450 2.746922 2.995961 2.285588 11 H 2.136137 3.407433 3.822767 3.716137 2.667139 12 C 2.507510 2.917545 2.551547 3.132023 2.784135 13 H 3.026050 3.527605 3.284683 4.222254 3.850096 14 H 3.373533 3.833535 3.316028 3.275664 2.758656 15 C 2.914531 2.505430 1.508486 2.757932 3.125566 16 C 3.310286 3.281060 3.698513 2.300158 2.298799 17 H 2.976956 2.946664 3.726894 2.968897 2.970422 18 H 4.386298 4.358890 4.693486 3.041611 3.036992 19 H 3.230075 3.807559 3.624216 2.259141 1.069502 20 H 3.844921 3.245719 2.314744 1.070963 2.255642 21 H 3.506417 3.007283 2.121346 3.815704 4.215305 22 H 3.841654 3.379856 2.169089 2.747712 3.278900 23 H 3.407873 2.136805 1.090381 2.591907 3.662727 6 7 8 9 10 6 H 0.000000 7 H 2.477633 0.000000 8 O 3.055014 3.920344 0.000000 9 O 3.870751 3.077828 2.330201 0.000000 10 C 3.376126 2.141474 3.847517 2.886312 0.000000 11 H 4.282317 2.493268 4.531734 3.010063 1.089645 12 C 4.002375 3.492675 4.319757 3.881343 1.507001 13 H 4.565099 3.898585 5.358741 4.844888 2.121455 14 H 4.911413 4.292287 4.608978 3.983791 2.166621 15 C 3.489759 3.999709 3.863526 4.303001 2.550623 16 C 3.351066 3.397027 1.454215 1.455251 3.757274 17 H 2.751325 2.803470 2.083491 2.082618 3.779393 18 H 4.349797 4.393739 2.077238 2.078452 4.751927 19 H 4.673609 3.852618 3.316920 2.064842 2.333549 20 H 3.864622 4.715173 2.065427 3.312844 3.676851 21 H 3.877315 4.542862 4.811117 5.336539 3.267770 22 H 4.297901 4.920521 3.977867 4.605359 3.329135 23 H 2.493028 4.282024 2.930000 4.461623 3.826192 11 12 13 14 15 11 H 0.000000 12 C 2.203306 0.000000 13 H 2.586485 1.112233 0.000000 14 H 2.485916 1.106262 1.762319 0.000000 15 C 3.520740 1.541706 2.176189 2.186972 0.000000 16 C 4.158557 4.669608 5.656909 4.950148 4.651086 17 H 4.214272 4.865397 5.730914 5.352455 4.847444 18 H 5.037668 5.634546 6.652647 5.787079 5.616145 19 H 2.382209 2.627100 3.605042 2.235555 3.359490 20 H 4.465255 3.377736 4.424125 3.416984 2.626218 21 H 4.211594 2.176225 2.269553 2.896208 1.112244 22 H 4.186353 2.186690 2.881034 2.308393 1.106006 23 H 4.892253 3.522315 4.224980 4.175451 2.205258 16 17 18 19 20 16 C 0.000000 17 H 1.097676 0.000000 18 H 1.097120 1.865127 0.000000 19 H 3.255317 3.918471 3.871616 0.000000 20 H 3.253050 3.921655 3.865505 2.885492 0.000000 21 H 5.624775 5.695012 6.621483 4.411242 3.597348 22 H 4.944566 5.346858 5.781728 3.414843 2.240061 23 H 4.079523 4.141965 4.956548 4.412992 2.346698 21 22 23 21 H 0.000000 22 H 1.762394 0.000000 23 H 2.587240 2.489128 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612500 -0.762941 1.417791 2 6 0 0.576582 0.676769 1.451848 3 6 0 1.004088 1.365482 0.357839 4 6 0 -0.659318 0.707407 -0.960003 5 6 0 -0.654166 -0.661157 -1.001324 6 1 0 0.038850 1.163766 2.260291 7 1 0 0.097529 -1.312465 2.201113 8 8 0 -1.764541 1.159230 -0.205651 9 8 0 -1.741378 -1.170153 -0.262866 10 6 0 1.081677 -1.379742 0.300366 11 1 0 0.950316 -2.451452 0.153713 12 6 0 2.100108 -0.729917 -0.600510 13 1 0 3.102694 -1.081701 -0.271678 14 1 0 1.995012 -1.086720 -1.642365 15 6 0 2.067124 0.810836 -0.557503 16 6 0 -2.422848 -0.025144 0.322205 17 1 0 -2.278271 -0.051852 1.409990 18 1 0 -3.461324 -0.026342 -0.031687 19 1 0 -0.218177 -1.402121 -1.637501 20 1 0 -0.256830 1.482535 -1.579795 21 1 0 3.046466 1.185560 -0.186614 22 1 0 1.967872 1.220670 -1.579968 23 1 0 0.828736 2.437946 0.268374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9450639 1.0693189 0.9806801 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 381.4167292986 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) = -0.127788356504E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.21D-04 Max=8.42D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=2.04D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.58D-05 Max=4.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.08D-06 Max=8.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.60D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.32D-07 Max=3.95D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=6.86D-08 Max=6.76D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=9.73D-09 Max=7.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.16850 -1.08653 -1.05843 -0.96622 -0.95442 Alpha occ. eigenvalues -- -0.95048 -0.87172 -0.80401 -0.79263 -0.76320 Alpha occ. eigenvalues -- -0.65942 -0.63337 -0.62357 -0.59903 -0.58260 Alpha occ. eigenvalues -- -0.56883 -0.55673 -0.53163 -0.50806 -0.49833 Alpha occ. eigenvalues -- -0.49165 -0.48442 -0.46358 -0.46226 -0.44500 Alpha occ. eigenvalues -- -0.43129 -0.42304 -0.39187 -0.31424 -0.30171 Alpha virt. eigenvalues -- 0.01806 0.02889 0.06076 0.08268 0.08543 Alpha virt. eigenvalues -- 0.11135 0.14347 0.14859 0.16294 0.17170 Alpha virt. eigenvalues -- 0.17317 0.18199 0.18404 0.18887 0.19134 Alpha virt. eigenvalues -- 0.20631 0.20856 0.20982 0.21265 0.21731 Alpha virt. eigenvalues -- 0.22075 0.22652 0.23074 0.23465 0.24109 Alpha virt. eigenvalues -- 0.24176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163801 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172900 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.105624 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.004216 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.007058 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856575 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.857155 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.420865 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.416713 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.115133 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866153 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.260382 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857411 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870907 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.262867 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.788085 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.873585 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872773 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.816535 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.817128 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857088 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870866 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.866181 Mulliken charges: 1 1 C -0.163801 2 C -0.172900 3 C -0.105624 4 C -0.004216 5 C -0.007058 6 H 0.143425 7 H 0.142845 8 O -0.420865 9 O -0.416713 10 C -0.115133 11 H 0.133847 12 C -0.260382 13 H 0.142589 14 H 0.129093 15 C -0.262867 16 C 0.211915 17 H 0.126415 18 H 0.127227 19 H 0.183465 20 H 0.182872 21 H 0.142912 22 H 0.129134 23 H 0.133819 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020956 2 C -0.029475 3 C 0.028194 4 C 0.178656 5 C 0.176408 8 O -0.420865 9 O -0.416713 10 C 0.018714 12 C 0.011301 15 C 0.009179 16 C 0.465557 APT charges: 1 1 C -0.163801 2 C -0.172900 3 C -0.105624 4 C -0.004216 5 C -0.007058 6 H 0.143425 7 H 0.142845 8 O -0.420865 9 O -0.416713 10 C -0.115133 11 H 0.133847 12 C -0.260382 13 H 0.142589 14 H 0.129093 15 C -0.262867 16 C 0.211915 17 H 0.126415 18 H 0.127227 19 H 0.183465 20 H 0.182872 21 H 0.142912 22 H 0.129134 23 H 0.133819 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020956 2 C -0.029475 3 C 0.028194 4 C 0.178656 5 C 0.176408 8 O -0.420865 9 O -0.416713 10 C 0.018714 12 C 0.011301 15 C 0.009179 16 C 0.465557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1248 Y= 0.0376 Z= -0.8030 Tot= 1.3825 N-N= 3.814167292986D+02 E-N=-6.865558915496D+02 KE=-3.752954790874D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.794 -0.138 80.628 -11.898 0.698 62.129 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 0.000031958 -0.000059033 -0.000001898 2 6 -0.000006881 -0.000022710 0.000103781 3 6 0.018453452 0.007339238 0.014508536 4 6 -0.018442065 -0.007332529 -0.014617298 5 6 -0.016560159 0.006884948 -0.012388036 6 1 0.000006468 -0.000016377 -0.000013086 7 1 0.000012457 0.000014361 -0.000025175 8 8 0.000022257 -0.000033267 -0.000013264 9 8 0.000013157 0.000037178 -0.000033551 10 6 0.016512479 -0.006818662 0.012394863 11 1 0.000005551 0.000016899 0.000005818 12 6 -0.000007167 0.000025492 0.000025137 13 1 -0.000007221 -0.000005488 -0.000001048 14 1 -0.000002777 -0.000003472 0.000007979 15 6 -0.000007270 -0.000033146 0.000013372 16 6 0.000008951 0.000007798 0.000006862 17 1 0.000003809 0.000001849 0.000004906 18 1 -0.000011900 -0.000002875 -0.000010039 19 1 -0.000003050 -0.000001534 0.000019795 20 1 -0.000013670 -0.000009188 0.000009068 21 1 -0.000011383 0.000005907 0.000004275 22 1 0.000001232 0.000004281 0.000004893 23 1 0.000001773 0.000000329 -0.000005891 ------------------------------------------------------------------- Cartesian Forces: Max 0.018453452 RMS 0.005595486 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016373433 RMS 0.001975131 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 --- -0.00920 0.00072 0.00278 0.00499 0.00539 Eigenvalues --- 0.00780 0.00855 0.00906 0.01129 0.01198 Eigenvalues --- 0.01386 0.01495 0.01761 0.01813 0.02104 Eigenvalues --- 0.02313 0.02409 0.02464 0.02699 0.02794 Eigenvalues --- 0.03420 0.04168 0.04725 0.04983 0.05204 Eigenvalues --- 0.05282 0.05684 0.05713 0.06561 0.06810 Eigenvalues --- 0.07114 0.07568 0.08543 0.08933 0.09938 Eigenvalues --- 0.10225 0.10437 0.10696 0.12505 0.19445 Eigenvalues --- 0.21366 0.22148 0.22979 0.23645 0.23973 Eigenvalues --- 0.24856 0.25114 0.25154 0.26282 0.26630 Eigenvalues --- 0.26884 0.27614 0.28117 0.29872 0.30633 Eigenvalues --- 0.32236 0.32536 0.35492 0.36848 0.42230 Eigenvalues --- 0.54685 0.55731 0.63218 Eigenvectors required to have negative eigenvalues: R6 R14 D45 D46 D44 1 -0.48413 -0.43901 0.24210 0.21961 -0.20777 D41 D50 R20 D60 D14 1 -0.17768 -0.17322 -0.15879 0.14765 -0.14651 RFO step: Lambda0=1.736627913D-02 Lambda=-5.57260915D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.02957175 RMS(Int)= 0.00156773 Iteration 2 RMS(Cart)= 0.00135020 RMS(Int)= 0.00088801 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00088801 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72227 0.00170 0.00000 -0.02546 -0.02480 2.69747 R2 2.05343 -0.00003 0.00000 -0.00068 -0.00068 2.05275 R3 2.56976 0.00065 0.00000 0.02150 0.02177 2.59153 R4 2.57304 0.00101 0.00000 0.02327 0.02362 2.59666 R5 2.05268 -0.00002 0.00000 -0.00095 -0.00095 2.05173 R6 4.19872 0.01637 0.00000 -0.15401 -0.15465 4.04407 R7 2.85062 0.00026 0.00000 0.00493 0.00509 2.85571 R8 4.37423 0.00743 0.00000 0.03465 0.03507 4.40930 R9 2.06052 0.00000 0.00000 -0.00027 -0.00027 2.06025 R10 2.58741 -0.00195 0.00000 0.02195 0.02200 2.60941 R11 2.66894 0.00019 0.00000 0.00434 0.00464 2.67358 R12 2.02383 -0.00158 0.00000 0.00036 0.00098 2.02480 R13 2.66339 0.00021 0.00000 0.00042 0.00068 2.66407 R14 4.31914 0.01388 0.00000 -0.15950 -0.16105 4.15809 R15 2.02107 -0.00060 0.00000 0.00029 0.00112 2.02219 R16 2.74807 -0.00055 0.00000 -0.00349 -0.00413 2.74394 R17 2.75003 -0.00055 0.00000 -0.00154 -0.00225 2.74777 R18 2.05913 -0.00002 0.00000 -0.00088 -0.00088 2.05825 R19 2.84782 -0.00066 0.00000 0.00395 0.00322 2.85104 R20 4.40977 0.00678 0.00000 0.01340 0.01366 4.42343 R21 2.10181 -0.00001 0.00000 -0.00116 -0.00116 2.10065 R22 2.09053 0.00015 0.00000 -0.00131 -0.00154 2.08899 R23 2.91340 0.00083 0.00000 0.00283 0.00296 2.91636 R24 4.22459 0.00160 0.00000 0.09136 0.09216 4.31675 R25 2.10184 -0.00001 0.00000 -0.00116 -0.00116 2.10068 R26 2.09005 0.00000 0.00000 -0.00177 -0.00177 2.08828 R27 2.07431 0.00001 0.00000 0.00066 0.00066 2.07497 R28 2.07326 0.00001 0.00000 -0.00015 -0.00015 2.07311 A1 2.06753 -0.00004 0.00000 0.01377 0.01436 2.08189 A2 2.07298 0.00012 0.00000 -0.00990 -0.01127 2.06171 A3 2.12526 -0.00006 0.00000 -0.00624 -0.00557 2.11969 A4 2.06996 0.00033 0.00000 -0.01043 -0.01172 2.05824 A5 2.06918 -0.00017 0.00000 0.01395 0.01454 2.08372 A6 2.12546 -0.00016 0.00000 -0.00619 -0.00563 2.11983 A7 1.66262 0.00054 0.00000 0.05796 0.05943 1.72205 A8 2.12096 -0.00073 0.00000 -0.02616 -0.02934 2.09162 A9 2.12601 -0.00108 0.00000 0.06157 0.06111 2.18712 A10 2.10940 0.00046 0.00000 -0.00794 -0.00908 2.10032 A11 1.62960 -0.00066 0.00000 0.03000 0.03054 1.66014 A12 1.69336 -0.00018 0.00000 0.00459 0.00391 1.69726 A13 1.46513 0.00067 0.00000 0.02864 0.02997 1.49510 A14 2.00996 0.00035 0.00000 0.00465 0.00367 2.01363 A15 1.36329 0.00038 0.00000 0.00360 0.00389 1.36717 A16 1.88718 -0.00090 0.00000 0.00476 0.00380 1.89098 A17 1.74600 0.00191 0.00000 0.02363 0.02389 1.76989 A18 1.91647 0.00007 0.00000 -0.00702 -0.00759 1.90887 A19 2.35259 0.00222 0.00000 -0.02321 -0.02679 2.32580 A20 1.95159 -0.00115 0.00000 -0.01676 -0.02149 1.93010 A21 1.92012 -0.00006 0.00000 -0.00421 -0.00457 1.91555 A22 1.87541 -0.00002 0.00000 0.00124 0.00114 1.87655 A23 2.36311 0.00072 0.00000 -0.02221 -0.02587 2.33723 A24 1.74560 0.00149 0.00000 0.02080 0.02058 1.76618 A25 1.95619 -0.00007 0.00000 -0.00783 -0.01083 1.94537 A26 1.86249 0.00028 0.00000 0.00417 0.00474 1.86723 A27 1.86265 0.00034 0.00000 0.00386 0.00432 1.86698 A28 1.63419 0.00099 0.00000 0.05945 0.06097 1.69516 A29 2.11194 0.00050 0.00000 -0.00523 -0.00584 2.10609 A30 2.12798 -0.00063 0.00000 -0.02285 -0.02565 2.10234 A31 2.08812 -0.00010 0.00000 0.06754 0.06775 2.15587 A32 1.71228 -0.00057 0.00000 -0.00922 -0.01008 1.70220 A33 1.60803 -0.00064 0.00000 0.02779 0.02810 1.63613 A34 2.00989 0.00016 0.00000 0.00579 0.00538 2.01527 A35 1.38131 0.00029 0.00000 -0.00820 -0.00779 1.37352 A36 1.45468 -0.00021 0.00000 0.02077 0.02098 1.47566 A37 1.87136 -0.00037 0.00000 0.00146 0.00148 1.87284 A38 1.93876 -0.00072 0.00000 0.00084 0.00079 1.93954 A39 1.98210 0.00095 0.00000 -0.01031 -0.01097 1.97113 A40 1.83595 0.00035 0.00000 0.00410 0.00421 1.84016 A41 1.90406 -0.00027 0.00000 -0.00084 -0.00071 1.90335 A42 1.92471 0.00002 0.00000 0.00569 0.00613 1.93084 A43 1.70874 0.00182 0.00000 -0.00981 -0.01001 1.69873 A44 1.98172 0.00015 0.00000 -0.01125 -0.01263 1.96909 A45 1.86950 -0.00003 0.00000 0.00117 0.00161 1.87111 A46 1.94065 -0.00007 0.00000 0.00378 0.00414 1.94479 A47 1.90410 -0.00008 0.00000 -0.00104 -0.00092 1.90318 A48 1.92459 -0.00001 0.00000 0.00475 0.00546 1.93005 A49 1.83635 0.00003 0.00000 0.00350 0.00326 1.83961 A50 1.85760 -0.00056 0.00000 -0.00032 -0.00098 1.85663 A51 1.89643 -0.00007 0.00000 0.00092 0.00105 1.89748 A52 1.88840 0.00033 0.00000 0.00050 0.00066 1.88907 A53 1.89399 -0.00014 0.00000 -0.00064 -0.00055 1.89344 A54 1.88884 0.00039 0.00000 -0.00001 0.00020 1.88904 A55 2.03119 0.00000 0.00000 -0.00045 -0.00046 2.03073 A56 1.88297 0.00216 0.00000 -0.05603 -0.05722 1.82575 A57 0.98723 -0.00147 0.00000 -0.01139 -0.01174 0.97549 D1 -2.93636 -0.00002 0.00000 0.01631 0.01663 -2.91972 D2 0.00305 -0.00004 0.00000 0.00126 0.00136 0.00441 D3 0.00942 0.00011 0.00000 0.00245 0.00265 0.01207 D4 2.94883 0.00008 0.00000 -0.01260 -0.01263 2.93620 D5 -1.15894 -0.00023 0.00000 0.03421 0.03430 -1.12465 D6 -2.93416 -0.00027 0.00000 0.00883 0.00904 -2.92512 D7 0.49545 -0.00045 0.00000 0.10195 0.10110 0.59655 D8 -1.27412 0.00035 0.00000 0.03889 0.03961 -1.23451 D9 1.78007 -0.00010 0.00000 0.02219 0.02230 1.80237 D10 0.00485 -0.00014 0.00000 -0.00320 -0.00295 0.00190 D11 -2.84873 -0.00031 0.00000 0.08993 0.08911 -2.75962 D12 1.66489 0.00049 0.00000 0.02687 0.02762 1.69251 D13 1.17726 -0.00025 0.00000 -0.04011 -0.04035 1.13691 D14 -0.51959 0.00032 0.00000 -0.10772 -0.10698 -0.62656 D15 1.28827 -0.00014 0.00000 -0.03977 -0.03986 1.24842 D16 2.94741 -0.00003 0.00000 0.00003 -0.00039 2.94702 D17 -1.75533 -0.00022 0.00000 -0.02696 -0.02716 -1.78249 D18 2.83101 0.00035 0.00000 -0.09457 -0.09379 2.73723 D19 -1.64432 -0.00012 0.00000 -0.02662 -0.02666 -1.67098 D20 0.01482 0.00000 0.00000 0.01318 0.01280 0.02762 D21 -1.00332 0.00023 0.00000 0.01205 0.01245 -0.99087 D22 1.00094 0.00084 0.00000 0.01639 0.01615 1.01709 D23 1.12769 -0.00054 0.00000 -0.00268 -0.00207 1.12562 D24 3.13195 0.00007 0.00000 0.00166 0.00163 3.13358 D25 -3.13312 -0.00032 0.00000 0.00758 0.00759 -3.12552 D26 -1.12886 0.00029 0.00000 0.01191 0.01130 -1.11756 D27 0.50158 -0.00037 0.00000 0.10397 0.10311 0.60468 D28 -1.60159 -0.00035 0.00000 0.11138 0.11084 -1.49076 D29 2.68407 -0.00033 0.00000 0.10461 0.10389 2.78795 D30 -1.21358 -0.00049 0.00000 0.02047 0.01971 -1.19387 D31 2.96644 -0.00046 0.00000 0.02788 0.02744 2.99388 D32 0.96891 -0.00044 0.00000 0.02112 0.02049 0.98940 D33 -1.65973 0.00068 0.00000 0.01797 0.01874 -1.64099 D34 2.52028 0.00071 0.00000 0.02538 0.02647 2.54676 D35 0.52276 0.00073 0.00000 0.01861 0.01952 0.54228 D36 -2.94807 -0.00001 0.00000 0.00015 -0.00027 -2.94833 D37 1.23195 0.00001 0.00000 0.00756 0.00746 1.23942 D38 -0.76558 0.00003 0.00000 0.00079 0.00052 -0.76506 D39 1.87470 0.00207 0.00000 0.02532 0.02509 1.89979 D40 -0.00976 0.00039 0.00000 0.00259 0.00282 -0.00695 D41 -1.61772 0.00428 0.00000 -0.10839 -0.10760 -1.72531 D42 -0.01428 0.00026 0.00000 -0.00115 -0.00093 -0.01521 D43 -1.89874 -0.00141 0.00000 -0.02388 -0.02321 -1.92195 D44 2.77649 0.00247 0.00000 -0.13486 -0.13362 2.64287 D45 -2.73858 -0.00299 0.00000 0.15184 0.15045 -2.58812 D46 1.66015 -0.00466 0.00000 0.12911 0.12817 1.78832 D47 0.05219 -0.00078 0.00000 0.01814 0.01776 0.06996 D48 -1.91102 -0.00044 0.00000 0.00648 0.00741 -1.90360 D49 0.07083 -0.00052 0.00000 0.02046 0.02022 0.09105 D50 2.89744 0.00274 0.00000 -0.09731 -0.09707 2.80037 D51 -0.04827 0.00011 0.00000 -0.01850 -0.01857 -0.06684 D52 1.92149 0.00076 0.00000 -0.00880 -0.00919 1.91231 D53 -2.92640 -0.00172 0.00000 0.08527 0.08607 -2.84033 D54 1.01976 -0.00065 0.00000 -0.01773 -0.01817 1.00159 D55 -3.13356 -0.00003 0.00000 -0.01225 -0.01266 3.13697 D56 -1.11270 -0.00004 0.00000 -0.00249 -0.00344 -1.11615 D57 -0.98432 -0.00121 0.00000 -0.02241 -0.02246 -1.00678 D58 1.14555 -0.00059 0.00000 -0.01693 -0.01696 1.12859 D59 -3.11678 -0.00060 0.00000 -0.00717 -0.00774 -3.12452 D60 1.00917 -0.00229 0.00000 0.11773 0.11510 1.12427 D61 -2.48837 -0.00004 0.00000 -0.01749 -0.01840 -2.50677 D62 -0.09772 0.00061 0.00000 -0.03125 -0.03110 -0.12883 D63 1.93880 0.00011 0.00000 -0.03170 -0.03174 1.90706 D64 -2.12428 0.00028 0.00000 -0.03131 -0.03116 -2.15545 D65 0.08950 -0.00045 0.00000 0.03047 0.03043 0.11993 D66 -1.94865 0.00000 0.00000 0.02989 0.02999 -1.91866 D67 2.11577 -0.00017 0.00000 0.03088 0.03080 2.14657 D68 1.63865 0.00023 0.00000 -0.10146 -0.10090 1.53775 D69 -2.64740 0.00006 0.00000 -0.09533 -0.09464 -2.74205 D70 -0.46598 0.00024 0.00000 -0.09504 -0.09430 -0.56028 D71 -2.97568 0.00093 0.00000 -0.01592 -0.01525 -2.99093 D72 -0.97855 0.00076 0.00000 -0.00979 -0.00899 -0.98754 D73 1.20288 0.00094 0.00000 -0.00950 -0.00865 1.19423 D74 -1.23060 0.00000 0.00000 -0.01204 -0.01200 -1.24260 D75 0.76653 -0.00017 0.00000 -0.00590 -0.00574 0.76079 D76 2.94795 0.00001 0.00000 -0.00562 -0.00540 2.94256 D77 -2.53393 -0.00018 0.00000 -0.01208 -0.01279 -2.54672 D78 -0.53680 -0.00035 0.00000 -0.00595 -0.00653 -0.54334 D79 1.64462 -0.00017 0.00000 -0.00566 -0.00619 1.63843 D80 2.43545 -0.00043 0.00000 -0.00013 0.00049 2.43594 D81 -1.75987 0.00029 0.00000 -0.00369 -0.00270 -1.76256 D82 0.28687 0.00045 0.00000 -0.00149 -0.00114 0.28573 D83 0.56486 0.00125 0.00000 -0.00477 -0.00423 0.56063 D84 2.58400 0.00066 0.00000 -0.00036 0.00026 2.58426 D85 -1.64848 0.00054 0.00000 0.00378 0.00489 -1.64359 D86 -0.01940 0.00004 0.00000 -0.00531 -0.00534 -0.02474 D87 2.06413 0.00005 0.00000 -0.01179 -0.01197 2.05217 D88 -2.21047 0.00003 0.00000 -0.00554 -0.00552 -2.21600 D89 -2.10549 0.00009 0.00000 0.00007 0.00028 -2.10521 D90 -0.02196 0.00010 0.00000 -0.00640 -0.00634 -0.02830 D91 1.98662 0.00008 0.00000 -0.00015 0.00010 1.98672 D92 2.16955 -0.00018 0.00000 -0.00753 -0.00780 2.16174 D93 -2.03011 -0.00017 0.00000 -0.01401 -0.01443 -2.04454 D94 -0.02153 -0.00019 0.00000 -0.00776 -0.00799 -0.02952 D95 0.58254 0.00181 0.00000 -0.07801 -0.07771 0.50483 D96 -0.39686 -0.00061 0.00000 0.00083 0.00047 -0.39639 Item Value Threshold Converged? Maximum Force 0.016373 0.000450 NO RMS Force 0.001975 0.000300 NO Maximum Displacement 0.143907 0.001800 NO RMS Displacement 0.030114 0.001200 NO Predicted change in Energy= 6.968250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636389 -0.752757 1.435727 2 6 0 0.604723 0.673932 1.469433 3 6 0 0.963339 1.352737 0.329802 4 6 0 -0.633406 0.712237 -0.942948 5 6 0 -0.627825 -0.667914 -0.986149 6 1 0 0.115002 1.176569 2.297889 7 1 0 0.165943 -1.313762 2.238185 8 8 0 -1.764417 1.154426 -0.217042 9 8 0 -1.737441 -1.171288 -0.277059 10 6 0 1.036055 -1.363311 0.274620 11 1 0 0.887767 -2.432565 0.129631 12 6 0 2.091837 -0.730613 -0.597853 13 1 0 3.079522 -1.086865 -0.232808 14 1 0 2.015938 -1.091081 -1.640117 15 6 0 2.064410 0.811753 -0.552604 16 6 0 -2.418920 -0.029313 0.310957 17 1 0 -2.271319 -0.057988 1.398638 18 1 0 -3.458426 -0.032039 -0.039647 19 1 0 -0.248733 -1.387163 -1.681905 20 1 0 -0.304216 1.469581 -1.625689 21 1 0 3.028253 1.179684 -0.138651 22 1 0 2.005151 1.229406 -1.573994 23 1 0 0.783074 2.424827 0.247648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427438 0.000000 3 C 2.400639 1.374096 0.000000 4 C 3.068661 2.711828 2.140029 0.000000 5 C 2.733299 3.057713 2.889041 1.380838 0.000000 6 H 2.176571 1.085730 2.150367 3.358383 3.839116 7 H 1.086271 2.175876 3.374608 3.855286 3.382826 8 O 3.483226 2.947524 2.789089 1.414800 2.281291 9 O 2.957004 3.455547 3.746090 2.282536 1.409767 10 C 1.371379 2.400830 2.717581 2.928732 2.200366 11 H 2.142623 3.394924 3.791344 3.654336 2.579919 12 C 2.500854 2.908251 2.544483 3.102878 2.747957 13 H 2.977337 3.481761 3.278173 4.186514 3.806240 14 H 3.387984 3.843969 3.310708 3.279790 2.756126 15 C 2.905236 2.497661 1.511178 2.727724 3.102499 16 C 3.335176 3.313463 3.653778 2.304395 2.301808 17 H 2.989791 2.968558 3.687217 2.959566 2.959779 18 H 4.411766 4.391458 4.648236 3.057882 3.051640 19 H 3.302355 3.861014 3.608758 2.258653 1.070097 20 H 3.898178 3.322500 2.333300 1.071480 2.254466 21 H 3.454563 2.952154 2.124444 3.777981 4.183154 22 H 3.854984 3.395908 2.173711 2.761822 3.298173 23 H 3.395598 2.142475 1.090240 2.521289 3.616343 6 7 8 9 10 6 H 0.000000 7 H 2.491567 0.000000 8 O 3.139679 3.980751 0.000000 9 O 3.946433 3.157470 2.326645 0.000000 10 C 3.375343 2.148287 3.797812 2.834343 0.000000 11 H 4.280695 2.493742 4.474457 2.940737 1.089181 12 C 3.991308 3.477390 4.309186 3.867877 1.508705 13 H 4.507320 3.827039 5.337357 4.817906 2.123596 14 H 4.925818 4.302707 4.621529 3.994023 2.168062 15 C 3.472548 3.988796 3.858749 4.296795 2.544153 16 C 3.438431 3.470668 1.452031 1.454058 3.703745 17 H 2.833251 2.867413 2.082623 2.081448 3.729076 18 H 4.437814 4.468488 2.075773 2.077509 4.698022 19 H 4.748030 3.942645 3.301938 2.058263 2.340778 20 H 3.956774 4.785140 2.053241 3.293497 3.665075 21 H 3.797863 4.478777 4.793378 5.315832 3.256757 22 H 4.308936 4.937924 4.007067 4.631670 3.328468 23 H 2.491577 4.280203 2.884367 4.422710 3.796671 11 12 13 14 15 11 H 0.000000 12 C 2.208090 0.000000 13 H 2.597318 1.111618 0.000000 14 H 2.490855 1.105446 1.764014 0.000000 15 C 3.517888 1.543273 2.176574 2.192216 0.000000 16 C 4.091783 4.654535 5.625564 4.960042 4.642562 17 H 4.150762 4.845156 5.687856 5.355547 4.833460 18 H 4.967955 5.621834 6.625310 5.801012 5.610421 19 H 2.380371 2.661672 3.642437 2.284327 3.385437 20 H 4.441702 3.411505 4.463767 3.455476 2.682282 21 H 4.207375 2.176460 2.269084 2.904403 1.111631 22 H 4.190575 2.191355 2.884123 2.321454 1.105071 23 H 4.859953 3.519166 4.223327 4.176747 2.210030 16 17 18 19 20 16 C 0.000000 17 H 1.098024 0.000000 18 H 1.097043 1.865090 0.000000 19 H 3.244221 3.917564 3.851688 0.000000 20 H 3.235623 3.917845 3.836591 2.857836 0.000000 21 H 5.597814 5.655135 6.599627 4.439479 3.660693 22 H 4.970897 5.364897 5.813445 3.455152 2.322398 23 H 4.034796 4.101032 4.910097 4.395347 2.367295 21 22 23 21 H 0.000000 22 H 1.763354 0.000000 23 H 2.596234 2.498176 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643847 -0.745309 1.437298 2 6 0 0.616231 0.681642 1.462310 3 6 0 0.968326 1.352355 0.315875 4 6 0 -0.639368 0.708265 -0.941182 5 6 0 -0.637782 -0.672139 -0.975791 6 1 0 0.133912 1.190759 2.291151 7 1 0 0.177777 -1.300024 2.246652 8 8 0 -1.763868 1.158034 -0.209838 9 8 0 -1.743530 -1.168073 -0.255504 10 6 0 1.033398 -1.364171 0.277151 11 1 0 0.881206 -2.433903 0.139936 12 6 0 2.084466 -0.739789 -0.606928 13 1 0 3.073836 -1.096435 -0.246864 14 1 0 2.000001 -1.106540 -1.646336 15 6 0 2.061481 0.802898 -0.571126 16 6 0 -2.417652 -0.020611 0.330306 17 1 0 -2.262192 -0.042905 1.417041 18 1 0 -3.459693 -0.022705 -0.012694 19 1 0 -0.265697 -1.396737 -1.669778 20 1 0 -0.313153 1.460442 -1.631025 21 1 0 3.029297 1.170788 -0.166512 22 1 0 1.995881 1.214334 -1.594649 23 1 0 0.790325 2.424397 0.228334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9509075 1.0755817 0.9893547 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 381.9112280600 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003262 -0.003198 0.001090 Ang= 0.54 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) = -0.654585639523E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-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 -0.002950417 0.005416227 0.002257883 2 6 -0.003104444 -0.005769947 0.001902711 3 6 0.012430823 0.006292877 0.005695925 4 6 -0.010498684 0.001257025 -0.006580524 5 6 -0.008718416 -0.001339638 -0.006080219 6 1 0.000052811 -0.000206769 0.000128974 7 1 0.000072776 0.000204283 0.000142110 8 8 -0.000204032 0.000199989 0.000581126 9 8 -0.000140365 -0.000390192 0.000323101 10 6 0.010873062 -0.005674355 0.004691034 11 1 0.000008702 -0.000168473 -0.000088700 12 6 -0.000065155 0.000562882 -0.000664210 13 1 0.000139439 -0.000095812 -0.000261154 14 1 0.000138015 0.000319190 -0.000135174 15 6 -0.000454529 -0.000702641 -0.000660308 16 6 0.000246357 -0.000003660 0.000758210 17 1 -0.000063269 0.000029011 0.000028469 18 1 0.000027587 -0.000017905 -0.000078334 19 1 0.000783801 -0.000404964 -0.000677295 20 1 0.001715811 0.000407997 -0.000732901 21 1 0.000081946 0.000138699 -0.000210663 22 1 -0.000193409 -0.000190281 -0.000008121 23 1 -0.000178407 0.000136454 -0.000331940 ------------------------------------------------------------------- Cartesian Forces: Max 0.012430823 RMS 0.003334926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007381139 RMS 0.001100378 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 --- -0.02303 0.00073 0.00280 0.00499 0.00552 Eigenvalues --- 0.00825 0.00854 0.00950 0.01132 0.01231 Eigenvalues --- 0.01385 0.01495 0.01761 0.01816 0.02105 Eigenvalues --- 0.02331 0.02409 0.02462 0.02704 0.02794 Eigenvalues --- 0.03432 0.04200 0.04834 0.04979 0.05193 Eigenvalues --- 0.05266 0.05679 0.05727 0.06560 0.06798 Eigenvalues --- 0.07112 0.07565 0.08542 0.08932 0.09916 Eigenvalues --- 0.10218 0.10431 0.10673 0.12489 0.19429 Eigenvalues --- 0.21326 0.22126 0.22939 0.23637 0.23968 Eigenvalues --- 0.24841 0.25113 0.25153 0.26279 0.26627 Eigenvalues --- 0.26881 0.27610 0.28114 0.29862 0.30626 Eigenvalues --- 0.32223 0.32523 0.35476 0.36692 0.42209 Eigenvalues --- 0.54664 0.55683 0.63014 Eigenvectors required to have negative eigenvalues: R6 R14 D45 D46 D44 1 -0.49952 -0.45470 0.23501 0.21502 -0.20640 D41 D50 R20 D53 D60 1 -0.17981 -0.17748 -0.15507 0.14902 0.14566 RFO step: Lambda0=4.257689201D-03 Lambda=-1.02638586D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02272704 RMS(Int)= 0.00139150 Iteration 2 RMS(Cart)= 0.00101895 RMS(Int)= 0.00083181 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00083180 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69747 -0.00260 0.00000 -0.04398 -0.04395 2.65352 R2 2.05275 -0.00003 0.00000 -0.00023 -0.00023 2.05252 R3 2.59153 0.00409 0.00000 0.03211 0.03201 2.62354 R4 2.59666 0.00428 0.00000 0.03347 0.03360 2.63027 R5 2.05173 -0.00002 0.00000 -0.00040 -0.00040 2.05133 R6 4.04407 0.00738 0.00000 -0.14088 -0.14115 3.90291 R7 2.85571 0.00065 0.00000 0.00383 0.00427 2.85998 R8 4.40930 0.00356 0.00000 0.01973 0.02045 4.42974 R9 2.06025 0.00019 0.00000 0.00007 0.00007 2.06032 R10 2.60941 0.00285 0.00000 0.03892 0.03913 2.64853 R11 2.67358 0.00040 0.00000 0.00167 0.00181 2.67540 R12 2.02480 0.00008 0.00000 0.00554 0.00588 2.03068 R13 2.66407 0.00032 0.00000 0.00102 0.00120 2.66528 R14 4.15809 0.00634 0.00000 -0.15831 -0.15997 3.99812 R15 2.02219 0.00025 0.00000 0.00378 0.00479 2.02698 R16 2.74394 0.00056 0.00000 -0.00185 -0.00223 2.74172 R17 2.74777 0.00060 0.00000 -0.00141 -0.00183 2.74594 R18 2.05825 0.00018 0.00000 -0.00050 -0.00050 2.05776 R19 2.85104 0.00056 0.00000 0.00314 0.00221 2.85325 R20 4.42343 0.00339 0.00000 0.03554 0.03583 4.45926 R21 2.10065 0.00007 0.00000 -0.00050 -0.00050 2.10016 R22 2.08899 0.00014 0.00000 -0.00139 -0.00163 2.08736 R23 2.91636 0.00071 0.00000 0.00003 0.00031 2.91667 R24 4.31675 0.00104 0.00000 0.11414 0.11465 4.43140 R25 2.10068 0.00004 0.00000 -0.00085 -0.00085 2.09983 R26 2.08828 -0.00005 0.00000 -0.00051 -0.00051 2.08777 R27 2.07497 0.00002 0.00000 0.00002 0.00002 2.07499 R28 2.07311 0.00000 0.00000 0.00009 0.00009 2.07320 A1 2.08189 -0.00029 0.00000 0.01838 0.01849 2.10038 A2 2.06171 0.00032 0.00000 -0.00565 -0.00608 2.05564 A3 2.11969 0.00007 0.00000 -0.00996 -0.00976 2.10993 A4 2.05824 0.00047 0.00000 -0.00532 -0.00554 2.05270 A5 2.08372 -0.00038 0.00000 0.01880 0.01886 2.10258 A6 2.11983 0.00001 0.00000 -0.01007 -0.01008 2.10975 A7 1.72205 -0.00041 0.00000 0.01459 0.01541 1.73745 A8 2.09162 -0.00025 0.00000 -0.01282 -0.01357 2.07805 A9 2.18712 -0.00082 0.00000 0.01751 0.01665 2.20376 A10 2.10032 0.00031 0.00000 -0.00979 -0.01027 2.09004 A11 1.66014 -0.00021 0.00000 0.02221 0.02189 1.68203 A12 1.69726 -0.00024 0.00000 0.01593 0.01569 1.71295 A13 1.49510 0.00005 0.00000 0.01589 0.01677 1.51187 A14 2.01363 0.00029 0.00000 0.00083 0.00047 2.01410 A15 1.36717 0.00008 0.00000 0.01928 0.01967 1.38684 A16 1.89098 -0.00071 0.00000 0.00364 0.00299 1.89397 A17 1.76989 0.00087 0.00000 0.01616 0.01624 1.78613 A18 1.90887 -0.00019 0.00000 -0.00809 -0.00831 1.90057 A19 2.32580 0.00062 0.00000 -0.04256 -0.04425 2.28155 A20 1.93010 0.00055 0.00000 -0.00074 -0.00451 1.92559 A21 1.91555 -0.00026 0.00000 -0.00802 -0.00853 1.90702 A22 1.87655 -0.00030 0.00000 0.00031 0.00070 1.87725 A23 2.33723 0.00013 0.00000 -0.03716 -0.04115 2.29608 A24 1.76618 0.00068 0.00000 0.01568 0.01496 1.78114 A25 1.94537 0.00065 0.00000 -0.00490 -0.00841 1.93695 A26 1.86723 -0.00009 0.00000 0.00432 0.00439 1.87162 A27 1.86698 -0.00003 0.00000 0.00453 0.00474 1.87171 A28 1.69516 -0.00014 0.00000 0.02147 0.02260 1.71776 A29 2.10609 0.00029 0.00000 -0.00939 -0.00994 2.09615 A30 2.10234 -0.00019 0.00000 -0.01387 -0.01449 2.08784 A31 2.15587 -0.00046 0.00000 0.02491 0.02408 2.17995 A32 1.70220 -0.00031 0.00000 0.00638 0.00585 1.70805 A33 1.63613 -0.00021 0.00000 0.02841 0.02794 1.66407 A34 2.01527 0.00013 0.00000 0.00272 0.00212 2.01739 A35 1.37352 0.00010 0.00000 0.01071 0.01161 1.38514 A36 1.47566 -0.00019 0.00000 0.02090 0.02098 1.49664 A37 1.87284 -0.00001 0.00000 0.00481 0.00464 1.87748 A38 1.93954 -0.00037 0.00000 0.00249 0.00217 1.94171 A39 1.97113 0.00042 0.00000 -0.00813 -0.00824 1.96289 A40 1.84016 0.00013 0.00000 -0.00166 -0.00157 1.83859 A41 1.90335 -0.00041 0.00000 0.00099 0.00134 1.90469 A42 1.93084 0.00022 0.00000 0.00204 0.00221 1.93305 A43 1.69873 0.00089 0.00000 -0.01138 -0.01165 1.68707 A44 1.96909 0.00033 0.00000 -0.00737 -0.00795 1.96114 A45 1.87111 0.00004 0.00000 0.00559 0.00584 1.87695 A46 1.94479 -0.00019 0.00000 -0.00127 -0.00118 1.94361 A47 1.90318 -0.00040 0.00000 0.00042 0.00059 1.90377 A48 1.93005 0.00014 0.00000 0.00232 0.00251 1.93256 A49 1.83961 0.00005 0.00000 0.00106 0.00096 1.84056 A50 1.85663 0.00061 0.00000 0.00114 0.00055 1.85718 A51 1.89748 -0.00019 0.00000 0.00220 0.00244 1.89992 A52 1.88907 -0.00010 0.00000 -0.00223 -0.00222 1.88685 A53 1.89344 -0.00018 0.00000 0.00249 0.00271 1.89615 A54 1.88904 -0.00009 0.00000 -0.00283 -0.00279 1.88625 A55 2.03073 0.00002 0.00000 -0.00062 -0.00063 2.03010 A56 1.82575 0.00108 0.00000 -0.06383 -0.06623 1.75952 A57 0.97549 -0.00052 0.00000 -0.01644 -0.01674 0.95876 D1 -2.91972 -0.00055 0.00000 -0.01449 -0.01425 -2.93397 D2 0.00441 -0.00004 0.00000 0.00125 0.00142 0.00583 D3 0.01207 -0.00003 0.00000 -0.00131 -0.00112 0.01095 D4 2.93620 0.00048 0.00000 0.01443 0.01455 2.95075 D5 -1.12465 -0.00068 0.00000 0.00976 0.01005 -1.11460 D6 -2.92512 -0.00030 0.00000 -0.00904 -0.00850 -2.93362 D7 0.59655 -0.00105 0.00000 0.05347 0.05335 0.64990 D8 -1.23451 -0.00026 0.00000 0.01564 0.01645 -1.21805 D9 1.80237 -0.00019 0.00000 0.02683 0.02682 1.82919 D10 0.00190 0.00018 0.00000 0.00802 0.00827 0.01017 D11 -2.75962 -0.00057 0.00000 0.07053 0.07013 -2.68949 D12 1.69251 0.00022 0.00000 0.03270 0.03323 1.72574 D13 1.13691 0.00057 0.00000 -0.01409 -0.01450 1.12240 D14 -0.62656 0.00114 0.00000 -0.04591 -0.04597 -0.67253 D15 1.24842 0.00031 0.00000 -0.01986 -0.02000 1.22841 D16 2.94702 0.00012 0.00000 0.01138 0.01089 2.95791 D17 -1.78249 0.00010 0.00000 -0.03397 -0.03404 -1.81653 D18 2.73723 0.00067 0.00000 -0.06579 -0.06550 2.67172 D19 -1.67098 -0.00016 0.00000 -0.03974 -0.03953 -1.71051 D20 0.02762 -0.00035 0.00000 -0.00850 -0.00864 0.01898 D21 -0.99087 0.00001 0.00000 -0.00042 -0.00047 -0.99134 D22 1.01709 -0.00007 0.00000 -0.00066 -0.00107 1.01602 D23 1.12562 -0.00037 0.00000 -0.00558 -0.00579 1.11983 D24 3.13358 -0.00046 0.00000 -0.00582 -0.00639 3.12719 D25 -3.12552 -0.00015 0.00000 0.00202 0.00195 -3.12358 D26 -1.11756 -0.00024 0.00000 0.00178 0.00134 -1.11621 D27 0.60468 -0.00114 0.00000 0.03841 0.03827 0.64295 D28 -1.49076 -0.00087 0.00000 0.03861 0.03847 -1.45229 D29 2.78795 -0.00085 0.00000 0.03479 0.03457 2.82252 D30 -1.19387 -0.00048 0.00000 0.01061 0.01021 -1.18366 D31 2.99388 -0.00021 0.00000 0.01081 0.01040 3.00428 D32 0.98940 -0.00019 0.00000 0.00699 0.00650 0.99590 D33 -1.64099 -0.00010 0.00000 0.01119 0.01193 -1.62906 D34 2.54676 0.00017 0.00000 0.01138 0.01212 2.55888 D35 0.54228 0.00020 0.00000 0.00756 0.00822 0.55051 D36 -2.94833 -0.00016 0.00000 -0.01848 -0.01857 -2.96690 D37 1.23942 0.00011 0.00000 -0.01829 -0.01838 1.22104 D38 -0.76506 0.00014 0.00000 -0.02211 -0.02227 -0.78734 D39 1.89979 0.00073 0.00000 0.01897 0.01863 1.91842 D40 -0.00695 0.00021 0.00000 0.00435 0.00491 -0.00203 D41 -1.72531 0.00228 0.00000 -0.11442 -0.11309 -1.83840 D42 -0.01521 0.00016 0.00000 0.00226 0.00227 -0.01294 D43 -1.92195 -0.00036 0.00000 -0.01236 -0.01144 -1.93339 D44 2.64287 0.00171 0.00000 -0.13114 -0.12944 2.51343 D45 -2.58812 -0.00209 0.00000 0.11316 0.11112 -2.47701 D46 1.78832 -0.00261 0.00000 0.09855 0.09740 1.88572 D47 0.06996 -0.00054 0.00000 -0.02023 -0.02060 0.04936 D48 -1.90360 0.00018 0.00000 0.01526 0.01611 -1.88749 D49 0.09105 -0.00028 0.00000 0.02398 0.02400 0.11505 D50 2.80037 0.00152 0.00000 -0.07443 -0.07500 2.72537 D51 -0.06684 0.00002 0.00000 -0.02742 -0.02748 -0.09432 D52 1.91231 -0.00009 0.00000 -0.02258 -0.02279 1.88951 D53 -2.84033 -0.00107 0.00000 0.08361 0.08527 -2.75505 D54 1.00159 -0.00023 0.00000 -0.00682 -0.00727 0.99432 D55 3.13697 -0.00003 0.00000 -0.01000 -0.01060 3.12636 D56 -1.11615 0.00002 0.00000 -0.00125 -0.00219 -1.11833 D57 -1.00678 -0.00012 0.00000 -0.00494 -0.00468 -1.01147 D58 1.12859 0.00007 0.00000 -0.00812 -0.00802 1.12058 D59 -3.12452 0.00012 0.00000 0.00064 0.00040 -3.12412 D60 1.12427 -0.00130 0.00000 0.12581 0.12157 1.24583 D61 -2.50677 0.00008 0.00000 -0.01001 -0.01203 -2.51880 D62 -0.12883 0.00022 0.00000 -0.04047 -0.04068 -0.16951 D63 1.90706 0.00024 0.00000 -0.03587 -0.03599 1.87107 D64 -2.15545 0.00007 0.00000 -0.03668 -0.03664 -2.19209 D65 0.11993 -0.00013 0.00000 0.04164 0.04189 0.16182 D66 -1.91866 -0.00015 0.00000 0.03723 0.03739 -1.88127 D67 2.14657 0.00002 0.00000 0.03824 0.03824 2.18481 D68 1.53775 0.00072 0.00000 -0.05493 -0.05459 1.48317 D69 -2.74205 0.00067 0.00000 -0.05287 -0.05267 -2.79471 D70 -0.56028 0.00099 0.00000 -0.05445 -0.05435 -0.61463 D71 -2.99093 0.00040 0.00000 -0.01484 -0.01404 -3.00496 D72 -0.98754 0.00035 0.00000 -0.01279 -0.01212 -0.99966 D73 1.19423 0.00066 0.00000 -0.01436 -0.01380 1.18043 D74 -1.24260 -0.00003 0.00000 0.00678 0.00690 -1.23570 D75 0.76079 -0.00008 0.00000 0.00884 0.00882 0.76961 D76 2.94256 0.00024 0.00000 0.00726 0.00714 2.94969 D77 -2.54672 -0.00001 0.00000 -0.01557 -0.01658 -2.56330 D78 -0.54334 -0.00006 0.00000 -0.01351 -0.01466 -0.55799 D79 1.63843 0.00025 0.00000 -0.01509 -0.01634 1.62209 D80 2.43594 -0.00039 0.00000 0.00758 0.00824 2.44419 D81 -1.76256 -0.00004 0.00000 0.00676 0.00779 -1.75478 D82 0.28573 0.00013 0.00000 0.00160 0.00223 0.28796 D83 0.56063 0.00045 0.00000 0.00283 0.00383 0.56446 D84 2.58426 0.00033 0.00000 0.00880 0.00950 2.59376 D85 -1.64359 0.00003 0.00000 0.01006 0.01132 -1.63227 D86 -0.02474 0.00002 0.00000 0.00908 0.00904 -0.01570 D87 2.05217 0.00001 0.00000 0.01174 0.01176 2.06393 D88 -2.21600 -0.00008 0.00000 0.01456 0.01467 -2.20132 D89 -2.10521 0.00005 0.00000 0.00750 0.00752 -2.09769 D90 -0.02830 0.00004 0.00000 0.01016 0.01024 -0.01806 D91 1.98672 -0.00005 0.00000 0.01298 0.01315 1.99987 D92 2.16174 0.00002 0.00000 0.00779 0.00739 2.16913 D93 -2.04454 0.00000 0.00000 0.01045 0.01011 -2.03443 D94 -0.02952 -0.00009 0.00000 0.01327 0.01302 -0.01649 D95 0.50483 0.00056 0.00000 -0.09008 -0.08918 0.41564 D96 -0.39639 -0.00027 0.00000 -0.00324 -0.00399 -0.40038 Item Value Threshold Converged? Maximum Force 0.007381 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.099961 0.001800 NO RMS Displacement 0.022993 0.001200 NO Predicted change in Energy= 1.918446D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615375 -0.738490 1.435509 2 6 0 0.588308 0.665012 1.469828 3 6 0 0.933820 1.345535 0.305855 4 6 0 -0.603312 0.722065 -0.924638 5 6 0 -0.595704 -0.678674 -0.971483 6 1 0 0.132259 1.186486 2.305553 7 1 0 0.174884 -1.315695 2.243297 8 8 0 -1.751271 1.150839 -0.215612 9 8 0 -1.722746 -1.173421 -0.282833 10 6 0 0.997176 -1.349469 0.248766 11 1 0 0.848436 -2.419601 0.112986 12 6 0 2.088344 -0.730924 -0.591756 13 1 0 3.062213 -1.089100 -0.193762 14 1 0 2.046492 -1.095495 -1.633599 15 6 0 2.061661 0.811732 -0.550600 16 6 0 -2.391520 -0.034475 0.322984 17 1 0 -2.224922 -0.065917 1.407853 18 1 0 -3.437235 -0.037772 -0.008799 19 1 0 -0.280955 -1.363377 -1.734803 20 1 0 -0.329115 1.449828 -1.666203 21 1 0 3.015597 1.180008 -0.115737 22 1 0 2.023291 1.229546 -1.572631 23 1 0 0.761625 2.419852 0.235890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404183 0.000000 3 C 2.391796 1.391877 0.000000 4 C 3.031288 2.675196 2.065334 0.000000 5 C 2.695162 3.027767 2.840504 1.401543 0.000000 6 H 2.167006 1.085520 2.160228 3.345278 3.840276 7 H 1.086149 2.166189 3.378137 3.846279 3.366662 8 O 3.449171 2.924100 2.742179 1.415759 2.292116 9 O 2.934054 3.434039 3.707969 2.293013 1.410403 10 C 1.388317 2.390878 2.696353 2.868744 2.115713 11 H 2.151631 3.379870 3.771039 3.613073 2.508473 12 C 2.505892 2.906694 2.539747 3.076849 2.711279 13 H 2.960483 3.458995 3.272174 4.153380 3.762134 14 H 3.405138 3.854470 3.310310 3.290534 2.755601 15 C 2.905092 2.504881 1.513436 2.692587 3.075718 16 C 3.282494 3.268624 3.600362 2.307943 2.305557 17 H 2.918973 2.907294 3.631011 2.948058 2.948061 18 H 4.358977 4.345714 4.595505 3.073635 3.067868 19 H 3.353321 3.890968 3.602523 2.260387 1.072633 20 H 3.911702 3.360401 2.344120 1.074590 2.254823 21 H 3.442102 2.944651 2.130478 3.736380 4.150722 22 H 3.860609 3.410929 2.174653 2.752540 3.295727 23 H 3.381657 2.152233 1.090276 2.468271 3.591790 6 7 8 9 10 6 H 0.000000 7 H 2.503319 0.000000 8 O 3.147257 3.979963 0.000000 9 O 3.963578 3.162685 2.325407 0.000000 10 C 3.377799 2.157651 3.744483 2.776971 0.000000 11 H 4.280669 2.492089 4.428825 2.884547 1.088918 12 C 3.987120 3.469987 4.292453 3.849109 1.509874 13 H 4.473198 3.785137 5.309183 4.786530 2.127909 14 H 4.938486 4.310653 4.634620 4.004722 2.169991 15 C 3.467080 3.986444 3.842611 4.281854 2.538287 16 C 3.433771 3.451892 1.450853 1.453091 3.635654 17 H 2.816146 2.831781 2.083382 2.082587 3.656898 18 H 4.426773 4.444371 2.073172 2.074672 4.631511 19 H 4.795521 4.004415 3.284973 2.055008 2.359737 20 H 4.007126 4.815218 2.053323 3.276791 3.641733 21 H 3.765146 4.456818 4.768003 5.293245 3.256553 22 H 4.314878 4.945318 4.011859 4.633640 3.319897 23 H 2.490140 4.281152 2.851121 4.399180 3.776696 11 12 13 14 15 11 H 0.000000 12 C 2.210353 0.000000 13 H 2.600987 1.111355 0.000000 14 H 2.497829 1.104581 1.762061 0.000000 15 C 3.514793 1.543436 2.177521 2.193315 0.000000 16 C 4.028677 4.625037 5.578751 4.964870 4.616280 17 H 4.081916 4.800513 5.618351 5.343729 4.793809 18 H 4.904580 5.599314 6.586525 5.816357 5.590444 19 H 2.409451 2.705574 3.691451 2.344998 3.409001 20 H 4.418667 3.428444 4.485013 3.481845 2.714323 21 H 4.207860 2.176707 2.270927 2.901893 1.111182 22 H 4.187823 2.193124 2.890806 2.325956 1.104803 23 H 4.841792 3.517467 4.217825 4.183723 2.212400 16 17 18 19 20 16 C 0.000000 17 H 1.098037 0.000000 18 H 1.097092 1.864779 0.000000 19 H 3.233412 3.916465 3.833851 0.000000 20 H 3.227001 3.916809 3.823657 2.814453 0.000000 21 H 5.559169 5.597919 6.567607 4.467375 3.696464 22 H 4.968064 5.348722 5.819708 3.472622 2.364549 23 H 3.996702 4.058572 4.871367 4.391290 2.397628 21 22 23 21 H 0.000000 22 H 1.763425 0.000000 23 H 2.596391 2.505869 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608919 -0.721176 1.447692 2 6 0 0.590473 0.682814 1.461842 3 6 0 0.940074 1.344409 0.288217 4 6 0 -0.600947 0.712776 -0.933215 5 6 0 -0.601945 -0.688512 -0.959930 6 1 0 0.137696 1.219033 2.289981 7 1 0 0.164950 -1.283999 2.263683 8 8 0 -1.746200 1.158736 -0.230442 9 8 0 -1.731954 -1.166382 -0.264261 10 6 0 0.986874 -1.351476 0.269856 11 1 0 0.831554 -2.422514 0.149463 12 6 0 2.081759 -0.751784 -0.579449 13 1 0 3.053438 -1.110179 -0.176334 14 1 0 2.037593 -1.131022 -1.615947 15 6 0 2.064554 0.791439 -0.560463 16 6 0 -2.393677 -0.014763 0.325120 17 1 0 -2.227196 -0.031638 1.410331 18 1 0 -3.439416 -0.016405 -0.006598 19 1 0 -0.291463 -1.386031 -1.713328 20 1 0 -0.322340 1.428112 -1.685156 21 1 0 3.020765 1.160059 -0.130921 22 1 0 2.028676 1.194753 -1.588392 23 1 0 0.774475 2.418647 0.202821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9624571 1.0934136 1.0051540 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 383.0207364171 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.004004 0.004192 0.001495 Ang= 0.69 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) = -0.744575377121E-02 A.U. after 16 cycles NFock= 15 Conv=0.52D-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 -0.004504453 0.013621299 0.010991077 2 6 -0.003928002 -0.014030883 0.009766909 3 6 -0.006731894 0.002138274 -0.018386808 4 6 0.009588633 0.017579037 0.009111489 5 6 0.010189528 -0.017449943 0.008088856 6 1 0.000768406 0.000095738 0.000526459 7 1 0.000822493 -0.000079177 0.000541007 8 8 -0.001739052 -0.000161100 0.000136031 9 8 -0.001966127 -0.000018650 0.000128398 10 6 -0.007403990 -0.001901343 -0.018474944 11 1 0.000830459 -0.000742910 0.000577313 12 6 0.002474278 0.000333455 0.000841293 13 1 0.000345738 0.000093723 -0.000371561 14 1 -0.000239177 0.000194018 -0.000299240 15 6 0.001794054 -0.000085115 0.001151556 16 6 -0.000187051 -0.000068650 0.000359944 17 1 -0.000081813 0.000011936 -0.000017512 18 1 0.000015092 0.000001330 -0.000068149 19 1 -0.000455446 0.000159683 -0.002324770 20 1 -0.000211840 -0.000109216 -0.002377540 21 1 0.000229601 0.000058464 -0.000419288 22 1 -0.000323162 -0.000189642 0.000054876 23 1 0.000713724 0.000549673 0.000464604 ------------------------------------------------------------------- Cartesian Forces: Max 0.018474944 RMS 0.005916126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012710295 RMS 0.002052678 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 --- -0.06922 0.00111 0.00290 0.00499 0.00626 Eigenvalues --- 0.00851 0.00888 0.00956 0.01154 0.01382 Eigenvalues --- 0.01464 0.01566 0.01763 0.01870 0.02102 Eigenvalues --- 0.02343 0.02400 0.02463 0.02719 0.02791 Eigenvalues --- 0.03433 0.04209 0.04932 0.05005 0.05157 Eigenvalues --- 0.05247 0.05670 0.05761 0.06558 0.06771 Eigenvalues --- 0.07107 0.07557 0.08540 0.08928 0.09876 Eigenvalues --- 0.10203 0.10431 0.10638 0.12463 0.19374 Eigenvalues --- 0.21191 0.22072 0.22832 0.23616 0.23955 Eigenvalues --- 0.24800 0.25113 0.25152 0.26270 0.26617 Eigenvalues --- 0.26874 0.27606 0.28102 0.29841 0.30609 Eigenvalues --- 0.32186 0.32497 0.35453 0.36143 0.42143 Eigenvalues --- 0.54609 0.55623 0.62112 Eigenvectors required to have negative eigenvalues: R6 R14 D45 D44 D46 1 0.50965 0.47661 -0.21049 0.19889 -0.19592 D50 D41 D53 R20 D60 1 0.17966 0.17859 -0.15672 0.14697 -0.14252 RFO step: Lambda0=4.299229848D-03 Lambda=-1.45266325D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01527394 RMS(Int)= 0.00030899 Iteration 2 RMS(Cart)= 0.00029192 RMS(Int)= 0.00017649 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00017649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65352 -0.00861 0.00000 0.00584 0.00600 2.65952 R2 2.05252 0.00011 0.00000 0.00028 0.00028 2.05281 R3 2.62354 0.01271 0.00000 -0.00334 -0.00328 2.62026 R4 2.63027 0.01232 0.00000 -0.00551 -0.00542 2.62485 R5 2.05133 0.00013 0.00000 0.00064 0.00064 2.05198 R6 3.90291 -0.00845 0.00000 0.11451 0.11449 4.01740 R7 2.85998 0.00130 0.00000 -0.00423 -0.00420 2.85578 R8 4.42974 -0.00218 0.00000 0.01796 0.01786 4.44761 R9 2.06032 0.00040 0.00000 -0.00090 -0.00090 2.05942 R10 2.64853 0.01138 0.00000 -0.00527 -0.00526 2.64327 R11 2.67540 0.00095 0.00000 -0.00451 -0.00445 2.67095 R12 2.03068 0.00207 0.00000 -0.00080 -0.00060 2.03008 R13 2.66528 0.00106 0.00000 -0.00114 -0.00109 2.66418 R14 3.99812 -0.00772 0.00000 0.09545 0.09532 4.09344 R15 2.02698 0.00177 0.00000 0.00003 0.00020 2.02718 R16 2.74172 0.00188 0.00000 0.00308 0.00294 2.74466 R17 2.74594 0.00177 0.00000 0.00171 0.00156 2.74751 R18 2.05776 0.00054 0.00000 -0.00016 -0.00016 2.05759 R19 2.85325 0.00201 0.00000 -0.00056 -0.00068 2.85256 R20 4.45926 -0.00256 0.00000 0.01521 0.01510 4.47436 R21 2.10016 0.00014 0.00000 0.00018 0.00018 2.10034 R22 2.08736 0.00031 0.00000 0.00174 0.00174 2.08910 R23 2.91667 0.00091 0.00000 -0.00132 -0.00131 2.91536 R24 4.43140 -0.00011 0.00000 -0.03376 -0.03360 4.39780 R25 2.09983 0.00005 0.00000 0.00028 0.00028 2.10011 R26 2.08777 -0.00011 0.00000 0.00123 0.00123 2.08901 R27 2.07499 -0.00003 0.00000 -0.00026 -0.00026 2.07473 R28 2.07320 0.00001 0.00000 0.00004 0.00004 2.07324 A1 2.10038 -0.00003 0.00000 -0.00493 -0.00480 2.09557 A2 2.05564 -0.00007 0.00000 0.00736 0.00704 2.06267 A3 2.10993 0.00019 0.00000 -0.00028 -0.00015 2.10978 A4 2.05270 0.00017 0.00000 0.00807 0.00777 2.06047 A5 2.10258 -0.00013 0.00000 -0.00550 -0.00539 2.09719 A6 2.10975 0.00006 0.00000 -0.00006 0.00004 2.10978 A7 1.73745 -0.00006 0.00000 -0.03111 -0.03073 1.70673 A8 2.07805 -0.00047 0.00000 0.01424 0.01352 2.09157 A9 2.20376 0.00080 0.00000 -0.03232 -0.03246 2.17131 A10 2.09004 -0.00022 0.00000 0.00539 0.00521 2.09525 A11 1.68203 0.00084 0.00000 -0.01316 -0.01312 1.66891 A12 1.71295 -0.00005 0.00000 0.00147 0.00136 1.71431 A13 1.51187 0.00010 0.00000 -0.01485 -0.01455 1.49733 A14 2.01410 0.00036 0.00000 0.00085 0.00065 2.01475 A15 1.38684 -0.00007 0.00000 0.00497 0.00504 1.39189 A16 1.89397 -0.00043 0.00000 -0.00523 -0.00538 1.88858 A17 1.78613 0.00084 0.00000 -0.00338 -0.00336 1.78277 A18 1.90057 -0.00121 0.00000 0.00393 0.00379 1.90436 A19 2.28155 -0.00213 0.00000 0.01259 0.01161 2.29316 A20 1.92559 0.00175 0.00000 0.02051 0.01964 1.94522 A21 1.90702 -0.00097 0.00000 0.00153 0.00149 1.90851 A22 1.87725 -0.00040 0.00000 -0.00065 -0.00067 1.87658 A23 2.29608 -0.00161 0.00000 0.01003 0.00936 2.30545 A24 1.78114 0.00061 0.00000 -0.00063 -0.00064 1.78050 A25 1.93695 0.00148 0.00000 0.01280 0.01241 1.94936 A26 1.87162 0.00002 0.00000 -0.00264 -0.00250 1.86912 A27 1.87171 -0.00014 0.00000 -0.00251 -0.00241 1.86930 A28 1.71776 -0.00019 0.00000 -0.02713 -0.02681 1.69094 A29 2.09615 -0.00015 0.00000 0.00283 0.00286 2.09901 A30 2.08784 -0.00041 0.00000 0.01063 0.01010 2.09794 A31 2.17995 0.00063 0.00000 -0.02913 -0.02911 2.15085 A32 1.70805 0.00020 0.00000 0.00720 0.00705 1.71510 A33 1.66407 0.00080 0.00000 -0.00916 -0.00915 1.65492 A34 2.01739 0.00023 0.00000 -0.00075 -0.00077 2.01663 A35 1.38514 0.00002 0.00000 0.00813 0.00819 1.39333 A36 1.49664 0.00022 0.00000 -0.00818 -0.00810 1.48854 A37 1.87748 0.00053 0.00000 0.00095 0.00097 1.87844 A38 1.94171 -0.00022 0.00000 -0.00278 -0.00277 1.93894 A39 1.96289 -0.00010 0.00000 0.00709 0.00691 1.96980 A40 1.83859 -0.00006 0.00000 -0.00062 -0.00061 1.83798 A41 1.90469 -0.00036 0.00000 0.00031 0.00031 1.90500 A42 1.93305 0.00022 0.00000 -0.00522 -0.00508 1.92797 A43 1.68707 -0.00036 0.00000 0.01226 0.01222 1.69929 A44 1.96114 0.00052 0.00000 0.00836 0.00808 1.96921 A45 1.87695 0.00024 0.00000 0.00060 0.00068 1.87764 A46 1.94361 -0.00043 0.00000 -0.00427 -0.00420 1.93941 A47 1.90377 -0.00045 0.00000 0.00107 0.00106 1.90483 A48 1.93256 0.00004 0.00000 -0.00479 -0.00463 1.92793 A49 1.84056 0.00006 0.00000 -0.00131 -0.00136 1.83920 A50 1.85718 0.00221 0.00000 0.00169 0.00157 1.85875 A51 1.89992 -0.00025 0.00000 -0.00116 -0.00115 1.89877 A52 1.88685 -0.00076 0.00000 -0.00078 -0.00074 1.88610 A53 1.89615 -0.00016 0.00000 0.00015 0.00015 1.89630 A54 1.88625 -0.00083 0.00000 -0.00053 -0.00047 1.88578 A55 2.03010 0.00002 0.00000 0.00077 0.00076 2.03087 A56 1.75952 -0.00120 0.00000 0.02883 0.02868 1.78820 A57 0.95876 0.00075 0.00000 0.00136 0.00127 0.96003 D1 -2.93397 -0.00058 0.00000 -0.01642 -0.01639 -2.95036 D2 0.00583 0.00001 0.00000 -0.00259 -0.00258 0.00325 D3 0.01095 -0.00002 0.00000 -0.00430 -0.00424 0.00671 D4 2.95075 0.00056 0.00000 0.00953 0.00958 2.96032 D5 -1.11460 -0.00047 0.00000 -0.01874 -0.01876 -1.13336 D6 -2.93362 -0.00055 0.00000 -0.01095 -0.01099 -2.94462 D7 0.64990 0.00024 0.00000 -0.04327 -0.04345 0.60645 D8 -1.21805 -0.00021 0.00000 -0.01736 -0.01734 -1.23540 D9 1.82919 0.00006 0.00000 -0.00709 -0.00704 1.82215 D10 0.01017 -0.00001 0.00000 0.00070 0.00072 0.01089 D11 -2.68949 0.00078 0.00000 -0.03162 -0.03173 -2.72123 D12 1.72574 0.00032 0.00000 -0.00571 -0.00563 1.72011 D13 1.12240 0.00065 0.00000 0.02017 0.02009 1.14249 D14 -0.67253 -0.00017 0.00000 0.05040 0.05059 -0.62194 D15 1.22841 0.00020 0.00000 0.01480 0.01496 1.24337 D16 2.95791 0.00048 0.00000 0.00387 0.00382 2.96173 D17 -1.81653 0.00009 0.00000 0.00694 0.00683 -1.80970 D18 2.67172 -0.00073 0.00000 0.03717 0.03732 2.70905 D19 -1.71051 -0.00036 0.00000 0.00157 0.00169 -1.70882 D20 0.01898 -0.00008 0.00000 -0.00936 -0.00945 0.00953 D21 -0.99134 -0.00015 0.00000 -0.00590 -0.00574 -0.99708 D22 1.01602 -0.00128 0.00000 -0.00515 -0.00516 1.01086 D23 1.11983 -0.00043 0.00000 -0.00175 -0.00151 1.11832 D24 3.12719 -0.00156 0.00000 -0.00100 -0.00094 3.12626 D25 -3.12358 0.00011 0.00000 -0.00344 -0.00339 -3.12697 D26 -1.11621 -0.00102 0.00000 -0.00269 -0.00282 -1.11903 D27 0.64295 0.00020 0.00000 -0.04760 -0.04780 0.59515 D28 -1.45229 0.00029 0.00000 -0.05437 -0.05450 -1.50679 D29 2.82252 0.00032 0.00000 -0.05087 -0.05103 2.77149 D30 -1.18366 -0.00011 0.00000 -0.00686 -0.00707 -1.19074 D31 3.00428 -0.00002 0.00000 -0.01363 -0.01377 2.99051 D32 0.99590 0.00000 0.00000 -0.01013 -0.01030 0.98560 D33 -1.62906 -0.00065 0.00000 -0.00403 -0.00386 -1.63292 D34 2.55888 -0.00056 0.00000 -0.01079 -0.01056 2.54832 D35 0.55051 -0.00054 0.00000 -0.00730 -0.00710 0.54341 D36 -2.96690 -0.00056 0.00000 -0.00200 -0.00207 -2.96897 D37 1.22104 -0.00047 0.00000 -0.00876 -0.00876 1.21228 D38 -0.78734 -0.00045 0.00000 -0.00526 -0.00530 -0.79264 D39 1.91842 0.00001 0.00000 -0.00138 -0.00143 1.91699 D40 -0.00203 -0.00006 0.00000 -0.00105 -0.00105 -0.00308 D41 -1.83840 -0.00156 0.00000 0.04970 0.04972 -1.78867 D42 -0.01294 -0.00017 0.00000 0.00322 0.00329 -0.00965 D43 -1.93339 -0.00024 0.00000 0.00355 0.00367 -1.92972 D44 2.51343 -0.00174 0.00000 0.05430 0.05444 2.56787 D45 -2.47701 0.00179 0.00000 -0.06699 -0.06713 -2.54413 D46 1.88572 0.00172 0.00000 -0.06666 -0.06675 1.81898 D47 0.04936 0.00022 0.00000 -0.01591 -0.01598 0.03338 D48 -1.88749 0.00087 0.00000 -0.00284 -0.00269 -1.89019 D49 0.11505 0.00032 0.00000 -0.00880 -0.00888 0.10618 D50 2.72537 -0.00258 0.00000 0.04438 0.04455 2.76992 D51 -0.09432 -0.00005 0.00000 0.00356 0.00354 -0.09078 D52 1.88951 -0.00058 0.00000 0.00312 0.00305 1.89257 D53 -2.75505 0.00215 0.00000 -0.03623 -0.03619 -2.79124 D54 0.99432 0.00019 0.00000 0.00772 0.00754 1.00186 D55 3.12636 0.00004 0.00000 0.00561 0.00551 3.13187 D56 -1.11833 0.00047 0.00000 0.00424 0.00407 -1.11427 D57 -1.01147 0.00115 0.00000 0.00654 0.00642 -1.00505 D58 1.12058 0.00100 0.00000 0.00443 0.00439 1.12497 D59 -3.12412 0.00143 0.00000 0.00306 0.00295 -3.12117 D60 1.24583 0.00080 0.00000 -0.04239 -0.04277 1.20306 D61 -2.51880 -0.00145 0.00000 0.00640 0.00641 -2.51239 D62 -0.16951 -0.00067 0.00000 0.01080 0.01086 -0.15864 D63 1.87107 0.00018 0.00000 0.01129 0.01129 1.88236 D64 -2.19209 -0.00046 0.00000 0.01093 0.01097 -2.18111 D65 0.16182 0.00052 0.00000 -0.00883 -0.00887 0.15295 D66 -1.88127 -0.00027 0.00000 -0.00844 -0.00843 -1.88970 D67 2.18481 0.00036 0.00000 -0.00915 -0.00917 2.17564 D68 1.48317 -0.00043 0.00000 0.04653 0.04660 1.52977 D69 -2.79471 -0.00031 0.00000 0.04486 0.04496 -2.74975 D70 -0.61463 -0.00027 0.00000 0.04121 0.04134 -0.57328 D71 -3.00496 -0.00026 0.00000 0.01158 0.01174 -2.99322 D72 -0.99966 -0.00015 0.00000 0.00992 0.01009 -0.98956 D73 1.18043 -0.00011 0.00000 0.00626 0.00648 1.18691 D74 -1.23570 0.00041 0.00000 0.01490 0.01489 -1.22082 D75 0.76961 0.00053 0.00000 0.01323 0.01324 0.78285 D76 2.94969 0.00057 0.00000 0.00958 0.00962 2.95932 D77 -2.56330 0.00033 0.00000 0.00978 0.00966 -2.55364 D78 -0.55799 0.00044 0.00000 0.00812 0.00801 -0.54998 D79 1.62209 0.00048 0.00000 0.00446 0.00440 1.62649 D80 2.44419 -0.00041 0.00000 -0.00508 -0.00499 2.43920 D81 -1.75478 -0.00047 0.00000 -0.00111 -0.00099 -1.75577 D82 0.28796 -0.00029 0.00000 -0.00131 -0.00128 0.28668 D83 0.56446 -0.00082 0.00000 -0.00073 -0.00069 0.56377 D84 2.59376 -0.00033 0.00000 -0.00134 -0.00127 2.59249 D85 -1.63227 -0.00068 0.00000 -0.00399 -0.00384 -1.63610 D86 -0.01570 0.00000 0.00000 0.00340 0.00338 -0.01232 D87 2.06393 0.00032 0.00000 0.01009 0.01005 2.07398 D88 -2.20132 0.00015 0.00000 0.00642 0.00642 -2.19490 D89 -2.09769 -0.00036 0.00000 -0.00246 -0.00243 -2.10012 D90 -0.01806 -0.00004 0.00000 0.00423 0.00424 -0.01382 D91 1.99987 -0.00021 0.00000 0.00056 0.00061 2.00048 D92 2.16913 -0.00020 0.00000 0.00106 0.00099 2.17013 D93 -2.03443 0.00012 0.00000 0.00775 0.00766 -2.02677 D94 -0.01649 -0.00005 0.00000 0.00408 0.00403 -0.01246 D95 0.41564 -0.00188 0.00000 0.03212 0.03221 0.44785 D96 -0.40038 0.00019 0.00000 0.00196 0.00191 -0.39847 Item Value Threshold Converged? Maximum Force 0.012710 0.000450 NO RMS Force 0.002053 0.000300 NO Maximum Displacement 0.067672 0.001800 NO RMS Displacement 0.015290 0.001200 NO Predicted change in Energy= 1.534917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611209 -0.740446 1.433225 2 6 0 0.583969 0.666213 1.468291 3 6 0 0.962621 1.355715 0.323494 4 6 0 -0.627978 0.719471 -0.935362 5 6 0 -0.618295 -0.678570 -0.979104 6 1 0 0.112748 1.182197 2.299434 7 1 0 0.157805 -1.313788 2.236811 8 8 0 -1.766308 1.152145 -0.217923 9 8 0 -1.738861 -1.175476 -0.282668 10 6 0 1.021804 -1.358474 0.261875 11 1 0 0.884246 -2.430459 0.129666 12 6 0 2.096108 -0.729860 -0.592140 13 1 0 3.078379 -1.087865 -0.214914 14 1 0 2.035708 -1.089218 -1.635859 15 6 0 2.069385 0.812080 -0.550174 16 6 0 -2.407743 -0.034338 0.320888 17 1 0 -2.242393 -0.063943 1.405861 18 1 0 -3.452856 -0.037369 -0.012853 19 1 0 -0.272655 -1.372430 -1.720629 20 1 0 -0.312493 1.454720 -1.652255 21 1 0 3.033539 1.182167 -0.139692 22 1 0 2.008479 1.225538 -1.573586 23 1 0 0.796284 2.430481 0.253679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407359 0.000000 3 C 2.397683 1.389010 0.000000 4 C 3.045841 2.692433 2.125919 0.000000 5 C 2.708291 3.040332 2.886931 1.398759 0.000000 6 H 2.166873 1.085859 2.157946 3.350626 3.840011 7 H 1.086300 2.166250 3.381532 3.848932 3.368670 8 O 3.458436 2.933129 2.789556 1.413407 2.291036 9 O 2.942171 3.442849 3.751315 2.291483 1.409826 10 C 1.386581 2.397185 2.715534 2.910844 2.166154 11 H 2.151734 3.386954 3.791943 3.652830 2.560491 12 C 2.511402 2.912208 2.544170 3.104675 2.742327 13 H 2.987305 3.483109 3.276798 4.186000 3.796961 14 H 3.401487 3.850302 3.311839 3.295038 2.764722 15 C 2.910410 2.510366 1.511212 2.726300 3.103166 16 C 3.293927 3.279885 3.645765 2.305201 2.303722 17 H 2.932823 2.919819 3.668659 2.949813 2.950172 18 H 4.370593 4.357151 4.642224 3.066556 3.062599 19 H 3.335778 3.880602 3.625896 2.262509 1.072739 20 H 3.897714 3.341137 2.353572 1.074271 2.257781 21 H 3.469610 2.975267 2.129170 3.775432 4.183641 22 H 3.854655 3.405156 2.170179 2.759409 3.298329 23 H 3.388268 2.152441 1.089800 2.523865 3.631389 6 7 8 9 10 6 H 0.000000 7 H 2.497177 0.000000 8 O 3.141471 3.976022 0.000000 9 O 3.956555 3.156619 2.328683 0.000000 10 C 3.381278 2.156122 3.782457 2.819803 0.000000 11 H 4.284202 2.492936 4.470046 2.936953 1.088831 12 C 3.993855 3.478643 4.312799 3.873156 1.509512 13 H 4.502233 3.819915 5.337476 4.818514 2.128394 14 H 4.933926 4.309817 4.635684 4.010728 2.168385 15 C 3.476447 3.992585 3.865044 4.304030 2.543257 16 C 3.427459 3.448157 1.452411 1.453918 3.676766 17 H 2.810342 2.830819 2.083795 2.083310 3.693169 18 H 4.421260 4.441520 2.073992 2.075058 4.673690 19 H 4.778657 3.981214 3.295846 2.063076 2.367729 20 H 3.983836 4.796942 2.064567 3.290628 3.654902 21 H 3.805307 4.488586 4.800578 5.324916 3.265455 22 H 4.312303 4.938856 4.011511 4.633994 3.319573 23 H 2.492097 4.284859 2.902314 4.440446 3.795670 11 12 13 14 15 11 H 0.000000 12 C 2.209446 0.000000 13 H 2.595287 1.111452 0.000000 14 H 2.498373 1.105502 1.762456 0.000000 15 C 3.518636 1.542743 2.177215 2.189699 0.000000 16 C 4.076169 4.647800 5.612000 4.968489 4.638948 17 H 4.123705 4.822659 5.655612 5.348401 4.815071 18 H 4.955567 5.621932 6.618263 5.819353 5.612969 19 H 2.425167 2.701374 3.684778 2.327216 3.409868 20 H 4.438699 3.420174 4.475344 3.462071 2.702019 21 H 4.212254 2.177001 2.271721 2.897132 1.111330 22 H 4.187037 2.189634 2.888341 2.315754 1.105454 23 H 4.863318 3.520328 4.219751 4.182679 2.210472 16 17 18 19 20 16 C 0.000000 17 H 1.097899 0.000000 18 H 1.097111 1.865121 0.000000 19 H 3.242974 3.920069 3.848709 0.000000 20 H 3.240473 3.922108 3.843937 2.828257 0.000000 21 H 5.594602 5.637108 6.601263 4.467242 3.682127 22 H 4.967830 5.348810 5.818677 3.460438 2.333585 23 H 4.042974 4.096734 4.921027 4.416181 2.411240 21 22 23 21 H 0.000000 22 H 1.763145 0.000000 23 H 2.591976 2.502039 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610788 -0.722635 1.444085 2 6 0 0.593223 0.684544 1.458145 3 6 0 0.973525 1.354231 0.302186 4 6 0 -0.624704 0.710135 -0.942937 5 6 0 -0.624661 -0.688437 -0.965757 6 1 0 0.127734 1.216123 2.282665 7 1 0 0.155621 -1.280770 2.257323 8 8 0 -1.758153 1.161283 -0.229160 9 8 0 -1.746735 -1.167180 -0.259100 10 6 0 1.014055 -1.360918 0.281081 11 1 0 0.868848 -2.433794 0.165296 12 6 0 2.090347 -0.752526 -0.584991 13 1 0 3.071154 -1.111569 -0.204951 14 1 0 2.024732 -1.127038 -1.623052 15 6 0 2.074239 0.790016 -0.566060 16 6 0 -2.406224 -0.012583 0.328998 17 1 0 -2.238202 -0.027083 1.413867 18 1 0 -3.452215 -0.013447 -0.001994 19 1 0 -0.285723 -1.395666 -1.697684 20 1 0 -0.306120 1.432397 -1.671567 21 1 0 3.041978 1.159589 -0.163628 22 1 0 2.013437 1.188523 -1.595392 23 1 0 0.814329 2.428947 0.216704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536176 1.0794228 0.9922763 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0227413493 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000313 -0.001243 0.000360 Ang= 0.15 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) = -0.614427046321E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-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 0.000229636 -0.001421311 0.000030325 2 6 0.000309773 0.001609565 -0.000194243 3 6 0.000805251 -0.000128221 0.000865596 4 6 -0.000827577 -0.000391368 -0.000970343 5 6 -0.000542027 0.000384483 -0.000554752 6 1 -0.000149906 0.000037683 -0.000042895 7 1 -0.000142736 -0.000034161 -0.000047782 8 8 0.000466956 -0.000104294 -0.000036157 9 8 0.000204757 0.000098438 0.000178097 10 6 0.000288125 0.000026412 0.000251256 11 1 -0.000055656 0.000048595 -0.000040825 12 6 -0.000112176 0.000104858 0.000139445 13 1 -0.000019230 -0.000041697 -0.000009183 14 1 -0.000060919 0.000031418 -0.000105619 15 6 -0.000304176 -0.000036211 0.000194086 16 6 -0.000017571 -0.000057821 -0.000000588 17 1 0.000005365 0.000004526 -0.000022512 18 1 -0.000012363 -0.000000620 0.000003317 19 1 0.000148015 0.000035135 0.000235845 20 1 -0.000007401 -0.000015415 0.000310044 21 1 -0.000031690 0.000073591 -0.000038976 22 1 -0.000033803 -0.000040989 -0.000030559 23 1 -0.000140646 -0.000182594 -0.000113575 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609565 RMS 0.000375098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001210648 RMS 0.000136986 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 --- -0.07787 0.00101 0.00286 0.00500 0.00590 Eigenvalues --- 0.00854 0.00885 0.01020 0.01155 0.01380 Eigenvalues --- 0.01443 0.01549 0.01764 0.01852 0.02108 Eigenvalues --- 0.02362 0.02424 0.02473 0.02718 0.02796 Eigenvalues --- 0.03448 0.04215 0.04941 0.05016 0.05183 Eigenvalues --- 0.05277 0.05680 0.05832 0.06560 0.06810 Eigenvalues --- 0.07113 0.07563 0.08541 0.08930 0.09902 Eigenvalues --- 0.10212 0.10432 0.10664 0.12482 0.19382 Eigenvalues --- 0.21259 0.22104 0.22898 0.23626 0.23962 Eigenvalues --- 0.24822 0.25113 0.25153 0.26275 0.26620 Eigenvalues --- 0.26878 0.27610 0.28106 0.29853 0.30617 Eigenvalues --- 0.32201 0.32514 0.35462 0.36249 0.42155 Eigenvalues --- 0.54623 0.55675 0.62142 Eigenvectors required to have negative eigenvalues: R6 R14 D45 D44 D46 1 0.51290 0.46998 -0.21489 0.19935 -0.19802 D50 D41 D53 R20 D60 1 0.18079 0.17520 -0.15375 0.14739 -0.14319 RFO step: Lambda0=1.328901956D-05 Lambda=-1.99556111D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00271588 RMS(Int)= 0.00000620 Iteration 2 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65952 0.00121 0.00000 0.00148 0.00148 2.66101 R2 2.05281 0.00004 0.00000 -0.00024 -0.00024 2.05257 R3 2.62026 -0.00014 0.00000 0.00154 0.00154 2.62180 R4 2.62485 -0.00047 0.00000 0.00045 0.00045 2.62530 R5 2.05198 0.00005 0.00000 -0.00004 -0.00004 2.05193 R6 4.01740 0.00057 0.00000 0.00210 0.00210 4.01951 R7 2.85578 -0.00031 0.00000 -0.00100 -0.00100 2.85477 R8 4.44761 0.00014 0.00000 0.00467 0.00467 4.45227 R9 2.05942 -0.00015 0.00000 -0.00039 -0.00039 2.05903 R10 2.64327 -0.00033 0.00000 0.00101 0.00100 2.64428 R11 2.67095 -0.00037 0.00000 -0.00112 -0.00112 2.66983 R12 2.03008 -0.00029 0.00000 -0.00072 -0.00072 2.02936 R13 2.66418 -0.00011 0.00000 0.00040 0.00040 2.66458 R14 4.09344 0.00033 0.00000 -0.01676 -0.01676 4.07668 R15 2.02718 -0.00020 0.00000 -0.00001 -0.00001 2.02717 R16 2.74466 0.00000 0.00000 0.00022 0.00022 2.74488 R17 2.74751 -0.00009 0.00000 -0.00038 -0.00038 2.74713 R18 2.05759 -0.00004 0.00000 0.00004 0.00004 2.05763 R19 2.85256 -0.00009 0.00000 -0.00003 -0.00003 2.85253 R20 4.47436 0.00009 0.00000 -0.00536 -0.00536 4.46900 R21 2.10034 -0.00001 0.00000 -0.00019 -0.00019 2.10014 R22 2.08910 0.00008 0.00000 0.00043 0.00043 2.08952 R23 2.91536 -0.00002 0.00000 -0.00035 -0.00035 2.91501 R24 4.39780 -0.00011 0.00000 0.00211 0.00211 4.39991 R25 2.10011 -0.00002 0.00000 -0.00022 -0.00022 2.09989 R26 2.08901 0.00001 0.00000 0.00039 0.00039 2.08940 R27 2.07473 -0.00002 0.00000 -0.00009 -0.00009 2.07464 R28 2.07324 0.00001 0.00000 0.00007 0.00007 2.07331 A1 2.09557 0.00011 0.00000 0.00069 0.00069 2.09626 A2 2.06267 -0.00016 0.00000 -0.00160 -0.00160 2.06107 A3 2.10978 0.00004 0.00000 0.00023 0.00023 2.11001 A4 2.06047 -0.00012 0.00000 -0.00106 -0.00106 2.05941 A5 2.09719 0.00009 0.00000 0.00035 0.00035 2.09754 A6 2.10978 0.00002 0.00000 0.00019 0.00019 2.10997 A7 1.70673 0.00010 0.00000 0.00233 0.00233 1.70906 A8 2.09157 0.00010 0.00000 0.00069 0.00069 2.09226 A9 2.17131 -0.00001 0.00000 0.00152 0.00153 2.17283 A10 2.09525 -0.00009 0.00000 -0.00027 -0.00027 2.09498 A11 1.66891 -0.00016 0.00000 -0.00231 -0.00231 1.66660 A12 1.71431 -0.00003 0.00000 -0.00255 -0.00255 1.71176 A13 1.49733 -0.00004 0.00000 -0.00163 -0.00163 1.49570 A14 2.01475 0.00002 0.00000 0.00060 0.00060 2.01535 A15 1.39189 -0.00004 0.00000 -0.00221 -0.00221 1.38968 A16 1.88858 0.00004 0.00000 -0.00192 -0.00193 1.88666 A17 1.78277 -0.00016 0.00000 -0.00389 -0.00389 1.77888 A18 1.90436 0.00006 0.00000 0.00032 0.00031 1.90467 A19 2.29316 0.00019 0.00000 0.00134 0.00134 2.29450 A20 1.94522 -0.00012 0.00000 0.00037 0.00037 1.94560 A21 1.90851 0.00005 0.00000 -0.00069 -0.00069 1.90782 A22 1.87658 0.00005 0.00000 0.00188 0.00189 1.87847 A23 2.30545 0.00002 0.00000 -0.00179 -0.00181 2.30364 A24 1.78050 -0.00012 0.00000 -0.00363 -0.00364 1.77686 A25 1.94936 -0.00001 0.00000 0.00019 0.00019 1.94955 A26 1.86912 0.00003 0.00000 0.00047 0.00047 1.86959 A27 1.86930 -0.00005 0.00000 0.00048 0.00048 1.86979 A28 1.69094 0.00010 0.00000 0.00547 0.00547 1.69642 A29 2.09901 -0.00004 0.00000 -0.00087 -0.00087 2.09814 A30 2.09794 0.00000 0.00000 -0.00149 -0.00151 2.09643 A31 2.15085 0.00003 0.00000 0.00613 0.00613 2.15697 A32 1.71510 -0.00003 0.00000 -0.00266 -0.00266 1.71243 A33 1.65492 -0.00010 0.00000 0.00228 0.00228 1.65720 A34 2.01663 0.00005 0.00000 0.00029 0.00029 2.01692 A35 1.39333 -0.00001 0.00000 -0.00306 -0.00306 1.39027 A36 1.48854 -0.00003 0.00000 0.00201 0.00201 1.49055 A37 1.87844 -0.00001 0.00000 0.00034 0.00034 1.87878 A38 1.93894 0.00000 0.00000 -0.00017 -0.00017 1.93877 A39 1.96980 0.00004 0.00000 -0.00049 -0.00050 1.96930 A40 1.83798 -0.00001 0.00000 0.00035 0.00035 1.83833 A41 1.90500 0.00004 0.00000 0.00109 0.00109 1.90609 A42 1.92797 -0.00005 0.00000 -0.00098 -0.00098 1.92699 A43 1.69929 0.00001 0.00000 -0.00091 -0.00091 1.69838 A44 1.96921 0.00013 0.00000 -0.00061 -0.00062 1.96860 A45 1.87764 -0.00010 0.00000 0.00114 0.00114 1.87878 A46 1.93941 0.00000 0.00000 -0.00042 -0.00042 1.93899 A47 1.90483 0.00006 0.00000 0.00146 0.00146 1.90629 A48 1.92793 -0.00012 0.00000 -0.00091 -0.00091 1.92702 A49 1.83920 0.00002 0.00000 -0.00053 -0.00053 1.83867 A50 1.85875 -0.00008 0.00000 -0.00005 -0.00005 1.85870 A51 1.89877 -0.00001 0.00000 -0.00034 -0.00034 1.89843 A52 1.88610 0.00005 0.00000 0.00010 0.00010 1.88620 A53 1.89630 -0.00001 0.00000 0.00014 0.00015 1.89644 A54 1.88578 0.00005 0.00000 0.00019 0.00020 1.88598 A55 2.03087 0.00000 0.00000 -0.00005 -0.00005 2.03081 A56 1.78820 0.00003 0.00000 -0.00431 -0.00432 1.78388 A57 0.96003 0.00000 0.00000 0.00043 0.00042 0.96045 D1 -2.95036 0.00006 0.00000 0.00290 0.00289 -2.94747 D2 0.00325 -0.00002 0.00000 -0.00016 -0.00016 0.00309 D3 0.00671 0.00000 0.00000 -0.00120 -0.00121 0.00551 D4 2.96032 -0.00009 0.00000 -0.00426 -0.00426 2.95606 D5 -1.13336 0.00003 0.00000 0.00063 0.00063 -1.13273 D6 -2.94462 0.00001 0.00000 0.00058 0.00058 -2.94404 D7 0.60645 -0.00002 0.00000 0.00633 0.00632 0.61277 D8 -1.23540 -0.00001 0.00000 -0.00010 -0.00011 -1.23551 D9 1.82215 -0.00003 0.00000 -0.00346 -0.00346 1.81869 D10 0.01089 -0.00005 0.00000 -0.00351 -0.00351 0.00739 D11 -2.72123 -0.00008 0.00000 0.00224 0.00223 -2.71899 D12 1.72011 -0.00007 0.00000 -0.00419 -0.00420 1.71591 D13 1.14249 -0.00009 0.00000 -0.00335 -0.00335 1.13914 D14 -0.62194 0.00001 0.00000 -0.00223 -0.00222 -0.62417 D15 1.24337 0.00003 0.00000 -0.00275 -0.00275 1.24062 D16 2.96173 -0.00009 0.00000 -0.00500 -0.00499 2.95673 D17 -1.80970 -0.00001 0.00000 -0.00029 -0.00029 -1.80999 D18 2.70905 0.00008 0.00000 0.00084 0.00084 2.70989 D19 -1.70882 0.00011 0.00000 0.00031 0.00031 -1.70851 D20 0.00953 -0.00001 0.00000 -0.00193 -0.00193 0.00760 D21 -0.99708 -0.00011 0.00000 0.00050 0.00050 -0.99658 D22 1.01086 -0.00010 0.00000 -0.00170 -0.00169 1.00917 D23 1.11832 -0.00001 0.00000 0.00116 0.00116 1.11948 D24 3.12626 -0.00001 0.00000 -0.00104 -0.00103 3.12522 D25 -3.12697 -0.00004 0.00000 0.00083 0.00083 -3.12614 D26 -1.11903 -0.00003 0.00000 -0.00137 -0.00137 -1.12040 D27 0.59515 0.00006 0.00000 0.00007 0.00007 0.59522 D28 -1.50679 -0.00003 0.00000 -0.00214 -0.00214 -1.50892 D29 2.77149 0.00000 0.00000 -0.00193 -0.00193 2.76955 D30 -1.19074 0.00001 0.00000 -0.00141 -0.00142 -1.19215 D31 2.99051 -0.00008 0.00000 -0.00363 -0.00363 2.98688 D32 0.98560 -0.00005 0.00000 -0.00342 -0.00342 0.98218 D33 -1.63292 0.00006 0.00000 -0.00092 -0.00092 -1.63384 D34 2.54832 -0.00002 0.00000 -0.00313 -0.00313 2.54519 D35 0.54341 0.00000 0.00000 -0.00292 -0.00293 0.54048 D36 -2.96897 0.00013 0.00000 0.00250 0.00251 -2.96647 D37 1.21228 0.00004 0.00000 0.00029 0.00029 1.21257 D38 -0.79264 0.00007 0.00000 0.00050 0.00050 -0.79214 D39 1.91699 -0.00012 0.00000 -0.00369 -0.00369 1.91331 D40 -0.00308 -0.00003 0.00000 -0.00008 -0.00007 -0.00316 D41 -1.78867 0.00001 0.00000 -0.00850 -0.00849 -1.79717 D42 -0.00965 0.00002 0.00000 0.00162 0.00163 -0.00802 D43 -1.92972 0.00011 0.00000 0.00523 0.00524 -1.92449 D44 2.56787 0.00015 0.00000 -0.00318 -0.00318 2.56469 D45 -2.54413 -0.00017 0.00000 -0.00239 -0.00239 -2.54652 D46 1.81898 -0.00008 0.00000 0.00122 0.00122 1.82020 D47 0.03338 -0.00004 0.00000 -0.00720 -0.00720 0.02619 D48 -1.89019 -0.00003 0.00000 0.00091 0.00091 -1.88928 D49 0.10618 -0.00005 0.00000 -0.00300 -0.00300 0.10318 D50 2.76992 0.00021 0.00000 0.00053 0.00053 2.77045 D51 -0.09078 0.00001 0.00000 0.00040 0.00040 -0.09039 D52 1.89257 0.00002 0.00000 0.00052 0.00053 1.89309 D53 -2.79124 -0.00010 0.00000 0.00479 0.00479 -2.78645 D54 1.00186 0.00008 0.00000 -0.00019 -0.00019 1.00166 D55 3.13187 0.00006 0.00000 -0.00036 -0.00037 3.13151 D56 -1.11427 0.00009 0.00000 -0.00004 -0.00005 -1.11432 D57 -1.00505 0.00006 0.00000 0.00149 0.00149 -1.00356 D58 1.12497 0.00004 0.00000 0.00132 0.00131 1.12628 D59 -3.12117 0.00007 0.00000 0.00164 0.00163 -3.11954 D60 1.20306 -0.00007 0.00000 0.00734 0.00733 1.21039 D61 -2.51239 0.00008 0.00000 0.00221 0.00221 -2.51018 D62 -0.15864 0.00006 0.00000 0.00318 0.00318 -0.15547 D63 1.88236 0.00000 0.00000 0.00315 0.00315 1.88551 D64 -2.18111 0.00002 0.00000 0.00293 0.00293 -2.17819 D65 0.15295 -0.00005 0.00000 -0.00222 -0.00222 0.15074 D66 -1.88970 0.00001 0.00000 -0.00187 -0.00187 -1.89157 D67 2.17564 -0.00002 0.00000 -0.00203 -0.00203 2.17361 D68 1.52977 0.00000 0.00000 -0.00728 -0.00728 1.52249 D69 -2.74975 -0.00002 0.00000 -0.00675 -0.00675 -2.75650 D70 -0.57328 -0.00006 0.00000 -0.00857 -0.00856 -0.58185 D71 -2.99322 0.00006 0.00000 0.00023 0.00023 -2.99299 D72 -0.98956 0.00003 0.00000 0.00076 0.00076 -0.98880 D73 1.18691 0.00000 0.00000 -0.00105 -0.00105 1.18585 D74 -1.22082 -0.00002 0.00000 -0.00155 -0.00155 -1.22237 D75 0.78285 -0.00004 0.00000 -0.00103 -0.00103 0.78182 D76 2.95932 -0.00008 0.00000 -0.00284 -0.00284 2.95648 D77 -2.55364 0.00002 0.00000 0.00092 0.00092 -2.55272 D78 -0.54998 0.00000 0.00000 0.00145 0.00145 -0.54853 D79 1.62649 -0.00004 0.00000 -0.00037 -0.00037 1.62612 D80 2.43920 0.00001 0.00000 0.00080 0.00082 2.44002 D81 -1.75577 -0.00004 0.00000 -0.00122 -0.00122 -1.75699 D82 0.28668 0.00002 0.00000 -0.00084 -0.00084 0.28584 D83 0.56377 0.00003 0.00000 -0.00252 -0.00252 0.56125 D84 2.59249 0.00001 0.00000 -0.00201 -0.00200 2.59049 D85 -1.63610 0.00002 0.00000 -0.00101 -0.00101 -1.63711 D86 -0.01232 0.00004 0.00000 0.00514 0.00514 -0.00717 D87 2.07398 0.00005 0.00000 0.00718 0.00718 2.08116 D88 -2.19490 0.00004 0.00000 0.00687 0.00687 -2.18803 D89 -2.10012 0.00001 0.00000 0.00429 0.00429 -2.09583 D90 -0.01382 0.00002 0.00000 0.00633 0.00633 -0.00750 D91 2.00048 0.00001 0.00000 0.00601 0.00601 2.00650 D92 2.17013 0.00003 0.00000 0.00378 0.00378 2.17391 D93 -2.02677 0.00004 0.00000 0.00582 0.00582 -2.02095 D94 -0.01246 0.00003 0.00000 0.00551 0.00551 -0.00695 D95 0.44785 0.00016 0.00000 -0.00248 -0.00248 0.44538 D96 -0.39847 0.00000 0.00000 0.00128 0.00128 -0.39719 Item Value Threshold Converged? Maximum Force 0.001211 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.014704 0.001800 NO RMS Displacement 0.002717 0.001200 NO Predicted change in Energy=-3.347745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609642 -0.740510 1.433980 2 6 0 0.584620 0.666943 1.470321 3 6 0 0.962626 1.355688 0.324568 4 6 0 -0.626482 0.719066 -0.937856 5 6 0 -0.614721 -0.679548 -0.979722 6 1 0 0.113257 1.183250 2.301153 7 1 0 0.154652 -1.314417 2.236094 8 8 0 -1.762484 1.151162 -0.217554 9 8 0 -1.733758 -1.176384 -0.280357 10 6 0 1.016367 -1.356545 0.259270 11 1 0 0.876465 -2.428066 0.125587 12 6 0 2.094660 -0.729437 -0.590788 13 1 0 3.075122 -1.088669 -0.210338 14 1 0 2.037017 -1.088396 -1.635039 15 6 0 2.068300 0.812349 -0.549746 16 6 0 -2.403368 -0.035363 0.322127 17 1 0 -2.237988 -0.063708 1.407081 18 1 0 -3.448540 -0.039234 -0.011542 19 1 0 -0.272233 -1.372389 -1.723651 20 1 0 -0.312103 1.454594 -1.654376 21 1 0 3.033124 1.184042 -0.142619 22 1 0 2.004676 1.224299 -1.573824 23 1 0 0.793851 2.429769 0.253297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408144 0.000000 3 C 2.397799 1.389247 0.000000 4 C 3.046961 2.696071 2.127032 0.000000 5 C 2.707165 3.042066 2.886413 1.399290 0.000000 6 H 2.167774 1.085836 2.158252 3.354677 3.842410 7 H 1.086173 2.167272 3.381747 3.849569 3.366968 8 O 3.454413 2.931260 2.786028 1.412814 2.291236 9 O 2.936062 3.440581 3.748040 2.291527 1.410036 10 C 1.387396 2.397405 2.713552 2.905206 2.157284 11 H 2.151959 3.387116 3.789962 3.646121 2.550031 12 C 2.510993 2.911746 2.543054 3.102134 2.737609 13 H 2.983888 3.479854 3.274698 4.183188 3.791342 14 H 3.402544 3.851484 3.311786 3.293511 2.761940 15 C 2.911052 2.510601 1.510682 2.724185 3.099877 16 C 3.288112 3.277141 3.642107 2.305221 2.304136 17 H 2.927077 2.916327 3.664758 2.951003 2.951455 18 H 4.364649 4.354421 4.638659 3.065467 3.062336 19 H 3.338803 3.885168 3.628014 2.262113 1.072733 20 H 3.899492 3.344882 2.356042 1.073889 2.258606 21 H 3.473159 2.977270 2.129481 3.773767 4.180966 22 H 3.854021 3.404999 2.169567 2.753671 3.292238 23 H 3.388011 2.152320 1.089594 2.522438 3.629362 6 7 8 9 10 6 H 0.000000 7 H 2.498857 0.000000 8 O 3.140592 3.971761 0.000000 9 O 3.955190 3.149234 2.328570 0.000000 10 C 3.381635 2.156887 3.773324 2.808352 0.000000 11 H 4.284528 2.493084 4.460120 2.923142 1.088852 12 C 3.993451 3.478088 4.307380 3.866899 1.509496 13 H 4.499094 3.816430 5.330978 4.810189 2.128559 14 H 4.935063 4.310459 4.632612 4.007699 2.168418 15 C 3.476692 3.993255 3.860059 4.299217 2.542670 16 C 3.425634 3.441325 1.452526 1.453717 3.666614 17 H 2.807601 2.824227 2.083616 2.083205 3.685068 18 H 4.419211 4.434067 2.074191 2.075054 4.663050 19 H 4.783194 3.983111 3.295071 2.063388 2.364892 20 H 3.987577 4.798025 2.064009 3.291060 3.650942 21 H 3.807578 4.492903 4.796306 5.321066 3.268548 22 H 4.312145 4.937929 4.004536 4.627334 3.316284 23 H 2.492134 4.284739 2.896789 4.435982 3.792852 11 12 13 14 15 11 H 0.000000 12 C 2.209645 0.000000 13 H 2.596328 1.111348 0.000000 14 H 2.498279 1.105729 1.762792 0.000000 15 C 3.518072 1.542557 2.177787 2.188989 0.000000 16 C 4.064598 4.641918 5.604179 4.965521 4.634069 17 H 4.114879 4.817314 5.647630 5.346041 4.810485 18 H 4.942771 5.615957 6.610522 5.816169 5.608064 19 H 2.419430 2.701657 3.684481 2.328334 3.410166 20 H 4.433510 3.419608 4.475123 3.462014 2.701667 21 H 4.215499 2.177836 2.274107 2.895431 1.111212 22 H 4.183374 2.188959 2.890462 2.313731 1.105661 23 H 4.860215 3.519257 4.218835 4.181957 2.210237 16 17 18 19 20 16 C 0.000000 17 H 1.097853 0.000000 18 H 1.097148 1.865081 0.000000 19 H 3.242620 3.921521 3.846758 0.000000 20 H 3.240359 3.922601 3.842872 2.828113 0.000000 21 H 5.590920 5.634099 6.597389 4.467705 3.680917 22 H 4.961071 5.342748 5.811609 3.456812 2.329589 23 H 4.037800 4.091540 4.915689 4.416024 2.411082 21 22 23 21 H 0.000000 22 H 1.762859 0.000000 23 H 2.592861 2.501525 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606875 -0.721327 1.445817 2 6 0 0.593122 0.686686 1.459250 3 6 0 0.974113 1.353633 0.301651 4 6 0 -0.622731 0.709236 -0.946991 5 6 0 -0.622180 -0.689924 -0.966066 6 1 0 0.127675 1.220208 2.282507 7 1 0 0.149072 -1.278438 2.258107 8 8 0 -1.753702 1.162066 -0.231525 9 8 0 -1.743616 -1.166349 -0.256418 10 6 0 1.006149 -1.359647 0.280486 11 1 0 0.857445 -2.432051 0.164581 12 6 0 2.087553 -0.755100 -0.581875 13 1 0 3.065949 -1.115903 -0.197610 14 1 0 2.024801 -1.130553 -1.620014 15 6 0 2.073540 0.787311 -0.565930 16 6 0 -2.402830 -0.010354 0.328736 17 1 0 -2.235336 -0.022339 1.413670 18 1 0 -3.448719 -0.011316 -0.002701 19 1 0 -0.286820 -1.397506 -1.699290 20 1 0 -0.304064 1.430460 -1.676048 21 1 0 3.042167 1.157872 -0.166881 22 1 0 2.010979 1.183017 -1.596459 23 1 0 0.813729 2.427724 0.213216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529188 1.0818430 0.9947251 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1590266628 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000703 0.000291 0.000510 Ang= 0.10 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) = -0.614815278607E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-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 -0.000076062 0.000215633 0.000126113 2 6 0.000048231 -0.000093838 -0.000128248 3 6 0.000176035 -0.000005599 0.000187491 4 6 -0.000138688 0.000074154 -0.000106048 5 6 0.000141184 -0.000099611 0.000119044 6 1 -0.000008873 -0.000003376 -0.000006837 7 1 0.000003639 0.000005114 -0.000000934 8 8 0.000059615 -0.000033880 -0.000052691 9 8 -0.000144318 -0.000001579 0.000053963 10 6 -0.000134602 0.000024934 -0.000229405 11 1 0.000041701 -0.000041614 0.000025849 12 6 0.000076881 0.000003291 -0.000043480 13 1 0.000007501 0.000012238 -0.000004635 14 1 -0.000002589 -0.000008456 -0.000012295 15 6 -0.000037397 0.000019596 0.000002658 16 6 -0.000006911 -0.000039151 -0.000033312 17 1 -0.000001619 0.000002137 -0.000002747 18 1 0.000001655 -0.000000895 -0.000000523 19 1 0.000025122 0.000003813 0.000018695 20 1 -0.000021464 0.000009287 0.000090221 21 1 -0.000004563 -0.000009741 0.000016874 22 1 0.000015307 0.000004343 0.000003614 23 1 -0.000019788 -0.000036800 -0.000023365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229405 RMS 0.000073648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144256 RMS 0.000028928 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 --- -0.07730 0.00046 0.00228 0.00363 0.00518 Eigenvalues --- 0.00776 0.00855 0.01032 0.01158 0.01353 Eigenvalues --- 0.01375 0.01582 0.01772 0.01846 0.02106 Eigenvalues --- 0.02370 0.02439 0.02583 0.02713 0.02829 Eigenvalues --- 0.03455 0.04199 0.04935 0.05009 0.05181 Eigenvalues --- 0.05278 0.05679 0.05832 0.06560 0.06815 Eigenvalues --- 0.07115 0.07562 0.08541 0.08928 0.09898 Eigenvalues --- 0.10219 0.10431 0.10663 0.12480 0.19372 Eigenvalues --- 0.21256 0.22102 0.22898 0.23624 0.23962 Eigenvalues --- 0.24832 0.25113 0.25153 0.26281 0.26620 Eigenvalues --- 0.26877 0.27608 0.28106 0.29853 0.30618 Eigenvalues --- 0.32183 0.32521 0.35484 0.36350 0.42185 Eigenvalues --- 0.54620 0.55653 0.62146 Eigenvectors required to have negative eigenvalues: R6 R14 D45 D44 D46 1 0.50985 0.47272 -0.21560 0.19883 -0.19722 D50 D41 D53 R20 D60 1 0.17981 0.17330 -0.15441 0.15161 -0.14123 RFO step: Lambda0=6.363980870D-11 Lambda=-1.61687035D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01020018 RMS(Int)= 0.00007741 Iteration 2 RMS(Cart)= 0.00008113 RMS(Int)= 0.00003310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66101 -0.00014 0.00000 -0.00132 -0.00127 2.65974 R2 2.05257 0.00000 0.00000 -0.00037 -0.00037 2.05220 R3 2.62180 0.00013 0.00000 0.00284 0.00286 2.62466 R4 2.62530 -0.00011 0.00000 -0.00167 -0.00164 2.62365 R5 2.05193 0.00000 0.00000 0.00055 0.00055 2.05248 R6 4.01951 0.00010 0.00000 0.03944 0.03940 4.05891 R7 2.85477 -0.00002 0.00000 -0.00149 -0.00149 2.85328 R8 4.45227 0.00000 0.00000 0.00043 0.00045 4.45272 R9 2.05903 -0.00003 0.00000 -0.00084 -0.00084 2.05819 R10 2.64428 0.00006 0.00000 0.00074 0.00073 2.64501 R11 2.66983 -0.00007 0.00000 -0.00340 -0.00340 2.66644 R12 2.02936 -0.00005 0.00000 -0.00173 -0.00170 2.02765 R13 2.66458 0.00012 0.00000 0.00358 0.00360 2.66818 R14 4.07668 -0.00006 0.00000 -0.04101 -0.04103 4.03564 R15 2.02717 0.00001 0.00000 0.00068 0.00066 2.02783 R16 2.74488 0.00002 0.00000 0.00098 0.00096 2.74584 R17 2.74713 -0.00005 0.00000 -0.00182 -0.00183 2.74530 R18 2.05763 0.00003 0.00000 0.00075 0.00075 2.05838 R19 2.85253 0.00005 0.00000 0.00139 0.00140 2.85394 R20 4.46900 -0.00005 0.00000 -0.02155 -0.02154 4.44746 R21 2.10014 0.00000 0.00000 0.00005 0.00005 2.10020 R22 2.08952 0.00001 0.00000 0.00008 0.00011 2.08963 R23 2.91501 0.00000 0.00000 -0.00008 -0.00011 2.91490 R24 4.39991 0.00002 0.00000 0.02626 0.02625 4.42617 R25 2.09989 0.00000 0.00000 -0.00019 -0.00019 2.09970 R26 2.08940 0.00000 0.00000 0.00045 0.00045 2.08985 R27 2.07464 0.00000 0.00000 -0.00007 -0.00007 2.07457 R28 2.07331 0.00000 0.00000 0.00015 0.00015 2.07345 A1 2.09626 0.00001 0.00000 0.00106 0.00105 2.09731 A2 2.06107 -0.00001 0.00000 -0.00173 -0.00174 2.05933 A3 2.11001 0.00001 0.00000 -0.00008 -0.00009 2.10992 A4 2.05941 0.00005 0.00000 0.00139 0.00139 2.06081 A5 2.09754 -0.00003 0.00000 -0.00074 -0.00074 2.09680 A6 2.10997 -0.00002 0.00000 -0.00067 -0.00067 2.10930 A7 1.70906 -0.00001 0.00000 -0.01145 -0.01138 1.69768 A8 2.09226 0.00002 0.00000 0.00544 0.00532 2.09758 A9 2.17283 -0.00003 0.00000 -0.01284 -0.01288 2.15995 A10 2.09498 0.00000 0.00000 0.00168 0.00166 2.09665 A11 1.66660 0.00000 0.00000 -0.00725 -0.00726 1.65934 A12 1.71176 0.00000 0.00000 0.00183 0.00182 1.71358 A13 1.49570 0.00002 0.00000 -0.00398 -0.00389 1.49180 A14 2.01535 -0.00001 0.00000 0.00013 0.00010 2.01546 A15 1.38968 -0.00001 0.00000 0.00004 0.00004 1.38971 A16 1.88666 -0.00002 0.00000 -0.00644 -0.00648 1.88018 A17 1.77888 0.00005 0.00000 0.00451 0.00453 1.78342 A18 1.90467 -0.00002 0.00000 0.00217 0.00214 1.90681 A19 2.29450 0.00007 0.00000 0.00739 0.00726 2.30176 A20 1.94560 -0.00004 0.00000 0.00324 0.00308 1.94868 A21 1.90782 -0.00002 0.00000 -0.00245 -0.00248 1.90533 A22 1.87847 -0.00001 0.00000 0.00610 0.00605 1.88452 A23 2.30364 -0.00002 0.00000 -0.00376 -0.00383 2.29981 A24 1.77686 0.00005 0.00000 0.00278 0.00283 1.77969 A25 1.94955 0.00002 0.00000 -0.00305 -0.00312 1.94644 A26 1.86959 0.00005 0.00000 0.00068 0.00066 1.87025 A27 1.86979 -0.00002 0.00000 0.00056 0.00058 1.87036 A28 1.69642 0.00000 0.00000 0.00689 0.00693 1.70335 A29 2.09814 0.00002 0.00000 -0.00150 -0.00151 2.09664 A30 2.09643 -0.00002 0.00000 -0.00426 -0.00439 2.09204 A31 2.15697 0.00001 0.00000 0.01016 0.01018 2.16716 A32 1.71243 -0.00001 0.00000 -0.00359 -0.00360 1.70884 A33 1.65720 0.00003 0.00000 0.01229 0.01230 1.66951 A34 2.01692 0.00000 0.00000 -0.00049 -0.00051 2.01641 A35 1.39027 0.00000 0.00000 -0.00318 -0.00316 1.38711 A36 1.49055 0.00001 0.00000 0.00806 0.00806 1.49860 A37 1.87878 0.00003 0.00000 -0.00124 -0.00123 1.87756 A38 1.93877 -0.00001 0.00000 0.00092 0.00096 1.93973 A39 1.96930 -0.00003 0.00000 -0.00065 -0.00072 1.96858 A40 1.83833 0.00000 0.00000 0.00099 0.00097 1.83930 A41 1.90609 -0.00002 0.00000 -0.00015 -0.00013 1.90596 A42 1.92699 0.00004 0.00000 0.00019 0.00020 1.92719 A43 1.69838 0.00000 0.00000 -0.01186 -0.01185 1.68653 A44 1.96860 0.00001 0.00000 0.00019 0.00011 1.96870 A45 1.87878 -0.00002 0.00000 0.00187 0.00190 1.88067 A46 1.93899 0.00001 0.00000 -0.00133 -0.00130 1.93768 A47 1.90629 0.00000 0.00000 0.00042 0.00044 1.90673 A48 1.92702 0.00000 0.00000 -0.00051 -0.00049 1.92653 A49 1.83867 0.00000 0.00000 -0.00059 -0.00060 1.83807 A50 1.85870 0.00001 0.00000 0.00040 0.00037 1.85907 A51 1.89843 -0.00001 0.00000 -0.00154 -0.00153 1.89690 A52 1.88620 0.00000 0.00000 -0.00001 -0.00001 1.88620 A53 1.89644 0.00000 0.00000 0.00121 0.00121 1.89766 A54 1.88598 0.00000 0.00000 0.00010 0.00011 1.88609 A55 2.03081 0.00000 0.00000 -0.00010 -0.00010 2.03071 A56 1.78388 0.00002 0.00000 -0.00101 -0.00111 1.78278 A57 0.96045 0.00001 0.00000 0.00025 0.00022 0.96067 D1 -2.94747 -0.00002 0.00000 0.00030 0.00029 -2.94718 D2 0.00309 -0.00001 0.00000 0.00012 0.00012 0.00321 D3 0.00551 0.00000 0.00000 -0.00419 -0.00419 0.00132 D4 2.95606 0.00000 0.00000 -0.00437 -0.00436 2.95170 D5 -1.13273 -0.00004 0.00000 -0.00771 -0.00771 -1.14044 D6 -2.94404 -0.00003 0.00000 -0.00738 -0.00739 -2.95143 D7 0.61277 -0.00001 0.00000 0.01002 0.00998 0.62275 D8 -1.23551 -0.00001 0.00000 -0.00598 -0.00598 -1.24149 D9 1.81869 -0.00002 0.00000 -0.01211 -0.01210 1.80659 D10 0.00739 -0.00002 0.00000 -0.01178 -0.01178 -0.00439 D11 -2.71899 0.00001 0.00000 0.00562 0.00559 -2.71340 D12 1.71591 0.00000 0.00000 -0.01038 -0.01037 1.70555 D13 1.13914 0.00000 0.00000 -0.00419 -0.00421 1.13493 D14 -0.62417 0.00000 0.00000 0.01001 0.01004 -0.61412 D15 1.24062 0.00003 0.00000 -0.00132 -0.00129 1.23933 D16 2.95673 -0.00001 0.00000 -0.00875 -0.00875 2.94798 D17 -1.80999 0.00000 0.00000 -0.00400 -0.00403 -1.81402 D18 2.70989 0.00000 0.00000 0.01020 0.01022 2.72011 D19 -1.70851 0.00002 0.00000 -0.00113 -0.00111 -1.70962 D20 0.00760 -0.00002 0.00000 -0.00856 -0.00857 -0.00097 D21 -0.99658 -0.00001 0.00000 -0.00874 -0.00871 -1.00529 D22 1.00917 -0.00001 0.00000 -0.00672 -0.00674 1.00243 D23 1.11948 0.00001 0.00000 -0.00701 -0.00694 1.11253 D24 3.12522 0.00001 0.00000 -0.00499 -0.00498 3.12024 D25 -3.12614 0.00000 0.00000 -0.00805 -0.00802 -3.13416 D26 -1.12040 -0.00001 0.00000 -0.00603 -0.00605 -1.12645 D27 0.59522 -0.00001 0.00000 -0.02314 -0.02316 0.57207 D28 -1.50892 0.00000 0.00000 -0.02504 -0.02506 -1.53398 D29 2.76955 0.00000 0.00000 -0.02470 -0.02473 2.74482 D30 -1.19215 0.00000 0.00000 -0.00648 -0.00650 -1.19865 D31 2.98688 0.00001 0.00000 -0.00839 -0.00840 2.97849 D32 0.98218 0.00001 0.00000 -0.00805 -0.00807 0.97411 D33 -1.63384 0.00000 0.00000 -0.00690 -0.00686 -1.64070 D34 2.54519 0.00001 0.00000 -0.00881 -0.00876 2.53643 D35 0.54048 0.00001 0.00000 -0.00847 -0.00843 0.53205 D36 -2.96647 0.00000 0.00000 -0.00490 -0.00490 -2.97136 D37 1.21257 0.00001 0.00000 -0.00680 -0.00680 1.20577 D38 -0.79214 0.00001 0.00000 -0.00646 -0.00647 -0.79861 D39 1.91331 0.00004 0.00000 0.01450 0.01449 1.92779 D40 -0.00316 0.00000 0.00000 0.00945 0.00942 0.00626 D41 -1.79717 0.00002 0.00000 -0.00616 -0.00612 -1.80329 D42 -0.00802 0.00001 0.00000 0.01139 0.01139 0.00337 D43 -1.92449 -0.00004 0.00000 0.00634 0.00632 -1.91816 D44 2.56469 -0.00001 0.00000 -0.00927 -0.00922 2.55547 D45 -2.54652 0.00001 0.00000 -0.01459 -0.01465 -2.56118 D46 1.82020 -0.00004 0.00000 -0.01965 -0.01972 1.80048 D47 0.02619 -0.00001 0.00000 -0.03525 -0.03526 -0.00907 D48 -1.88928 -0.00001 0.00000 -0.00911 -0.00909 -1.89836 D49 0.10318 -0.00002 0.00000 -0.01339 -0.01340 0.08978 D50 2.77045 0.00002 0.00000 0.00868 0.00865 2.77910 D51 -0.09039 0.00000 0.00000 -0.00477 -0.00476 -0.09514 D52 1.89309 0.00000 0.00000 0.00248 0.00245 1.89555 D53 -2.78645 0.00003 0.00000 0.01170 0.01168 -2.77476 D54 1.00166 -0.00003 0.00000 -0.00612 -0.00613 0.99553 D55 3.13151 -0.00001 0.00000 -0.00683 -0.00685 3.12466 D56 -1.11432 -0.00001 0.00000 -0.00544 -0.00549 -1.11980 D57 -1.00356 -0.00003 0.00000 -0.00694 -0.00694 -1.01050 D58 1.12628 -0.00001 0.00000 -0.00765 -0.00766 1.11862 D59 -3.11954 -0.00001 0.00000 -0.00626 -0.00630 -3.12584 D60 1.21039 -0.00001 0.00000 0.02242 0.02241 1.23279 D61 -2.51018 -0.00004 0.00000 0.00153 0.00158 -2.50860 D62 -0.15547 0.00001 0.00000 0.01020 0.01020 -0.14527 D63 1.88551 0.00001 0.00000 0.01105 0.01104 1.89656 D64 -2.17819 0.00000 0.00000 0.00988 0.00989 -2.16830 D65 0.15074 -0.00001 0.00000 -0.00346 -0.00346 0.14728 D66 -1.89157 0.00000 0.00000 -0.00248 -0.00247 -1.89404 D67 2.17361 0.00000 0.00000 -0.00322 -0.00322 2.17038 D68 1.52249 -0.00001 0.00000 -0.02453 -0.02452 1.49797 D69 -2.75650 0.00000 0.00000 -0.02357 -0.02355 -2.78006 D70 -0.58185 0.00001 0.00000 -0.02310 -0.02309 -0.60493 D71 -2.99299 0.00000 0.00000 -0.00983 -0.00984 -3.00283 D72 -0.98880 0.00001 0.00000 -0.00887 -0.00887 -0.99767 D73 1.18585 0.00002 0.00000 -0.00839 -0.00840 1.17745 D74 -1.22237 0.00001 0.00000 -0.00774 -0.00775 -1.23012 D75 0.78182 0.00002 0.00000 -0.00678 -0.00678 0.77504 D76 2.95648 0.00003 0.00000 -0.00630 -0.00631 2.95016 D77 -2.55272 0.00000 0.00000 -0.00839 -0.00840 -2.56112 D78 -0.54853 0.00001 0.00000 -0.00743 -0.00743 -0.55597 D79 1.62612 0.00003 0.00000 -0.00695 -0.00696 1.61916 D80 2.44002 -0.00002 0.00000 0.00581 0.00583 2.44585 D81 -1.75699 0.00000 0.00000 0.00358 0.00360 -1.75339 D82 0.28584 -0.00001 0.00000 0.00167 0.00166 0.28750 D83 0.56125 -0.00002 0.00000 0.00031 0.00028 0.56153 D84 2.59049 0.00001 0.00000 -0.00014 -0.00014 2.59035 D85 -1.63711 0.00000 0.00000 0.00033 0.00036 -1.63676 D86 -0.00717 0.00002 0.00000 0.02812 0.02811 0.02094 D87 2.08116 0.00000 0.00000 0.03089 0.03087 2.11203 D88 -2.18803 0.00000 0.00000 0.03013 0.03013 -2.15791 D89 -2.09583 0.00002 0.00000 0.03020 0.03021 -2.06562 D90 -0.00750 0.00000 0.00000 0.03297 0.03297 0.02547 D91 2.00650 0.00000 0.00000 0.03221 0.03222 2.03872 D92 2.17391 0.00001 0.00000 0.02899 0.02900 2.20290 D93 -2.02095 -0.00001 0.00000 0.03176 0.03176 -1.98919 D94 -0.00695 -0.00001 0.00000 0.03100 0.03101 0.02406 D95 0.44538 -0.00003 0.00000 -0.01727 -0.01727 0.42811 D96 -0.39719 0.00000 0.00000 -0.00221 -0.00221 -0.39940 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.047128 0.001800 NO RMS Displacement 0.010210 0.001200 NO Predicted change in Energy=-8.257943D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605723 -0.734925 1.431606 2 6 0 0.593869 0.671913 1.472224 3 6 0 0.979596 1.361835 0.330816 4 6 0 -0.633196 0.718681 -0.933561 5 6 0 -0.610406 -0.680196 -0.975006 6 1 0 0.125601 1.189508 2.304384 7 1 0 0.144232 -1.307855 2.230430 8 8 0 -1.767061 1.144278 -0.209554 9 8 0 -1.732856 -1.182879 -0.281475 10 6 0 1.004434 -1.349653 0.251686 11 1 0 0.860387 -2.420972 0.117584 12 6 0 2.096028 -0.729525 -0.587768 13 1 0 3.069897 -1.087973 -0.189961 14 1 0 2.052974 -1.094419 -1.630725 15 6 0 2.071448 0.812444 -0.555636 16 6 0 -2.409317 -0.046650 0.320072 17 1 0 -2.252230 -0.077457 1.406153 18 1 0 -3.451995 -0.051530 -0.021544 19 1 0 -0.271311 -1.367649 -1.725958 20 1 0 -0.311403 1.461514 -1.637798 21 1 0 3.043163 1.186254 -0.167558 22 1 0 1.991201 1.217835 -1.581419 23 1 0 0.813924 2.435915 0.259071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407474 0.000000 3 C 2.397483 1.388377 0.000000 4 C 3.040050 2.701051 2.147881 0.000000 5 C 2.696989 3.044243 2.898823 1.399677 0.000000 6 H 2.166957 1.086126 2.157307 3.358829 3.846024 7 H 1.085975 2.167147 3.381362 3.836936 3.352351 8 O 3.443097 2.936920 2.807749 1.411017 2.291828 9 O 2.933302 3.453892 3.769333 2.291375 1.411939 10 C 1.388909 2.396873 2.712756 2.892170 2.135569 11 H 2.152733 3.387037 3.790688 3.632234 2.527309 12 C 2.509762 2.909308 2.542441 3.108945 2.734442 13 H 2.970905 3.462769 3.262228 4.186865 3.785130 14 H 3.406118 3.857099 3.321592 3.314948 2.774012 15 C 2.914074 2.513007 1.509891 2.732530 3.097771 16 C 3.286290 3.295894 3.669969 2.304763 2.305361 17 H 2.932713 2.943841 3.697649 2.954550 2.954454 18 H 4.363915 4.373069 4.664842 3.061148 3.062505 19 H 3.337624 3.890593 3.639392 2.260891 1.073082 20 H 3.884161 3.333951 2.356280 1.072987 2.261773 21 H 3.491327 2.992068 2.130144 3.784310 4.181408 22 H 3.848524 3.402250 2.168115 2.748879 3.276983 23 H 3.387095 2.152178 1.089147 2.542718 3.641677 6 7 8 9 10 6 H 0.000000 7 H 2.498527 0.000000 8 O 3.147077 3.952154 0.000000 9 O 3.970989 3.138271 2.328520 0.000000 10 C 3.381309 2.158036 3.756810 2.793713 0.000000 11 H 4.284573 2.493196 4.440891 2.901213 1.089247 12 C 3.991217 3.476523 4.310179 3.867778 1.510238 13 H 4.480798 3.803440 5.327241 4.804563 2.128302 14 H 4.941272 4.312467 4.650179 4.020051 2.169805 15 C 3.479685 3.996497 3.868338 4.304557 2.542626 16 C 3.448389 3.429390 1.453033 1.452748 3.654612 17 H 2.840088 2.817151 2.082915 2.083217 3.682001 18 H 4.444019 4.425222 2.074682 2.074356 4.649681 19 H 4.789597 3.978599 3.293407 2.063198 2.353492 20 H 3.975646 4.779142 2.063846 3.294383 3.633764 21 H 3.823960 4.513837 4.810590 5.332554 3.280702 22 H 4.310536 4.931591 4.001494 4.617563 3.305447 23 H 2.492112 4.283754 2.923938 4.458021 3.790365 11 12 13 14 15 11 H 0.000000 12 C 2.210277 0.000000 13 H 2.598732 1.111375 0.000000 14 H 2.497717 1.105786 1.763513 0.000000 15 C 3.517794 1.542500 2.177660 2.189129 0.000000 16 C 4.045909 4.646357 5.600560 4.981513 4.645661 17 H 4.103761 4.827863 5.647455 5.365782 4.830603 18 H 4.922424 5.617904 6.605880 5.829388 5.616060 19 H 2.406008 2.703141 3.687977 2.342226 3.407488 20 H 4.419068 3.420372 4.475412 3.481828 2.696358 21 H 4.225861 2.178038 2.274494 2.884927 1.111111 22 H 4.172083 2.188731 2.901119 2.313605 1.105899 23 H 4.859170 3.518656 4.208186 4.191639 2.209247 16 17 18 19 20 16 C 0.000000 17 H 1.097814 0.000000 18 H 1.097225 1.865054 0.000000 19 H 3.240733 3.924124 3.841087 0.000000 20 H 3.241767 3.924395 3.842511 2.830821 0.000000 21 H 5.611361 5.666984 6.613660 4.465061 3.672940 22 H 4.957736 5.348838 5.802833 3.438689 2.316149 23 H 4.068922 4.127242 4.946128 4.425514 2.411209 21 22 23 21 H 0.000000 22 H 1.762561 0.000000 23 H 2.590979 2.501420 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596517 -0.697886 1.453775 2 6 0 0.606098 0.709551 1.450331 3 6 0 1.000615 1.357459 0.287506 4 6 0 -0.623585 0.699690 -0.954552 5 6 0 -0.622111 -0.699984 -0.952195 6 1 0 0.146948 1.260008 2.266326 7 1 0 0.127527 -1.238440 2.270594 8 8 0 -1.749807 1.164957 -0.243132 9 8 0 -1.751068 -1.163562 -0.242178 10 6 0 0.984139 -1.355241 0.293299 11 1 0 0.823639 -2.427914 0.192950 12 6 0 2.083817 -0.778387 -0.566216 13 1 0 3.052701 -1.139000 -0.158321 14 1 0 2.033719 -1.175044 -1.597194 15 6 0 2.082714 0.764028 -0.582362 16 6 0 -2.409319 0.001108 0.324147 17 1 0 -2.251151 0.001917 1.410507 18 1 0 -3.452442 0.001421 -0.016141 19 1 0 -0.294583 -1.415687 -1.681578 20 1 0 -0.291559 1.415132 -1.682016 21 1 0 3.060555 1.134957 -0.207119 22 1 0 2.007156 1.138294 -1.620258 23 1 0 0.851177 2.431166 0.182323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9554677 1.0799038 0.9925501 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0828907997 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007365 0.000114 0.003219 Ang= 0.92 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) = -0.614210684279E-02 A.U. after 15 cycles NFock= 14 Conv=0.79D-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 -0.000081038 -0.000382673 -0.000144452 2 6 0.000099409 0.000514879 -0.000199207 3 6 -0.000186567 -0.000091417 0.000337049 4 6 0.000087222 -0.000357244 -0.000126242 5 6 0.000082405 0.000479257 0.000127056 6 1 0.000044743 0.000008219 0.000015667 7 1 0.000100284 -0.000014200 0.000038529 8 8 0.000212149 0.000110698 -0.000129528 9 8 -0.000021656 -0.000103959 -0.000053522 10 6 -0.000066993 -0.000041460 0.000274649 11 1 0.000082801 -0.000057872 0.000079610 12 6 -0.000136737 -0.000041933 -0.000086223 13 1 0.000008488 -0.000012516 -0.000064942 14 1 -0.000043228 0.000036323 0.000112594 15 6 -0.000085097 -0.000014081 -0.000054335 16 6 0.000068558 -0.000058200 0.000092196 17 1 0.000026879 -0.000003523 0.000017926 18 1 -0.000007071 0.000001315 0.000020097 19 1 -0.000044351 0.000023952 -0.000259150 20 1 -0.000199998 -0.000008565 -0.000129739 21 1 -0.000023567 -0.000019160 0.000092065 22 1 0.000077279 0.000030158 0.000001467 23 1 0.000006086 0.000002003 0.000038434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514879 RMS 0.000145990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369606 RMS 0.000060726 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07566 0.00086 0.00237 0.00354 0.00517 Eigenvalues --- 0.00775 0.00855 0.01015 0.01161 0.01341 Eigenvalues --- 0.01370 0.01584 0.01773 0.01850 0.02107 Eigenvalues --- 0.02369 0.02441 0.02604 0.02714 0.02844 Eigenvalues --- 0.03464 0.04199 0.04936 0.05006 0.05175 Eigenvalues --- 0.05282 0.05681 0.05844 0.06560 0.06821 Eigenvalues --- 0.07116 0.07560 0.08541 0.08929 0.09895 Eigenvalues --- 0.10228 0.10432 0.10664 0.12476 0.19376 Eigenvalues --- 0.21242 0.22102 0.22910 0.23619 0.23964 Eigenvalues --- 0.24838 0.25113 0.25154 0.26285 0.26621 Eigenvalues --- 0.26876 0.27608 0.28108 0.29846 0.30619 Eigenvalues --- 0.32186 0.32526 0.35495 0.36440 0.42210 Eigenvalues --- 0.54619 0.55656 0.62158 Eigenvectors required to have negative eigenvalues: R6 R14 D45 D46 D44 1 0.51317 0.47281 -0.21467 -0.20069 0.19456 D50 D41 R20 D53 R8 1 0.17859 0.17262 0.15286 -0.15272 0.14072 RFO step: Lambda0=5.277732396D-08 Lambda=-2.10487172D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00595605 RMS(Int)= 0.00002337 Iteration 2 RMS(Cart)= 0.00002557 RMS(Int)= 0.00000815 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65974 0.00037 0.00000 0.00080 0.00081 2.66055 R2 2.05220 -0.00001 0.00000 0.00008 0.00008 2.05228 R3 2.62466 -0.00011 0.00000 -0.00118 -0.00118 2.62348 R4 2.62365 -0.00026 0.00000 0.00034 0.00035 2.62400 R5 2.05248 0.00000 0.00000 -0.00024 -0.00024 2.05224 R6 4.05891 -0.00004 0.00000 -0.01432 -0.01432 4.04458 R7 2.85328 -0.00004 0.00000 0.00054 0.00053 2.85381 R8 4.45272 0.00012 0.00000 0.00507 0.00506 4.45779 R9 2.05819 0.00000 0.00000 0.00028 0.00028 2.05847 R10 2.64501 -0.00024 0.00000 -0.00043 -0.00043 2.64458 R11 2.66644 -0.00019 0.00000 0.00109 0.00109 2.66753 R12 2.02765 -0.00002 0.00000 0.00063 0.00064 2.02829 R13 2.66818 -0.00001 0.00000 -0.00129 -0.00129 2.66689 R14 4.03564 0.00000 0.00000 0.01537 0.01537 4.05101 R15 2.02783 0.00008 0.00000 0.00018 0.00017 2.02800 R16 2.74584 0.00007 0.00000 -0.00008 -0.00009 2.74575 R17 2.74530 -0.00001 0.00000 0.00075 0.00075 2.74605 R18 2.05838 0.00004 0.00000 -0.00017 -0.00017 2.05820 R19 2.85394 -0.00004 0.00000 -0.00063 -0.00063 2.85331 R20 4.44746 0.00012 0.00000 0.01408 0.01408 4.46153 R21 2.10020 -0.00001 0.00000 -0.00008 -0.00008 2.10012 R22 2.08963 -0.00008 0.00000 -0.00029 -0.00028 2.08936 R23 2.91490 -0.00002 0.00000 0.00007 0.00007 2.91497 R24 4.42617 -0.00006 0.00000 -0.01888 -0.01888 4.40728 R25 2.09970 0.00001 0.00000 0.00018 0.00018 2.09988 R26 2.08985 0.00000 0.00000 -0.00025 -0.00025 2.08960 R27 2.07457 0.00002 0.00000 0.00007 0.00007 2.07464 R28 2.07345 0.00000 0.00000 -0.00011 -0.00011 2.07335 A1 2.09731 0.00003 0.00000 -0.00035 -0.00035 2.09697 A2 2.05933 -0.00005 0.00000 0.00084 0.00084 2.06017 A3 2.10992 0.00002 0.00000 0.00010 0.00010 2.11003 A4 2.06081 -0.00001 0.00000 -0.00046 -0.00046 2.06035 A5 2.09680 0.00001 0.00000 0.00026 0.00026 2.09706 A6 2.10930 0.00000 0.00000 0.00039 0.00040 2.10969 A7 1.69768 0.00005 0.00000 0.00505 0.00506 1.70274 A8 2.09758 0.00001 0.00000 -0.00242 -0.00244 2.09514 A9 2.15995 0.00003 0.00000 0.00515 0.00514 2.16510 A10 2.09665 -0.00002 0.00000 -0.00058 -0.00058 2.09607 A11 1.65934 -0.00007 0.00000 0.00224 0.00223 1.66157 A12 1.71358 0.00004 0.00000 -0.00064 -0.00064 1.71294 A13 1.49180 -0.00004 0.00000 0.00121 0.00123 1.49303 A14 2.01546 0.00000 0.00000 0.00024 0.00024 2.01570 A15 1.38971 0.00003 0.00000 0.00043 0.00043 1.39014 A16 1.88018 0.00003 0.00000 0.00233 0.00232 1.88250 A17 1.78342 -0.00018 0.00000 -0.00450 -0.00450 1.77892 A18 1.90681 0.00007 0.00000 -0.00071 -0.00071 1.90610 A19 2.30176 0.00002 0.00000 -0.00277 -0.00279 2.29897 A20 1.94868 -0.00008 0.00000 -0.00125 -0.00127 1.94740 A21 1.90533 0.00007 0.00000 0.00098 0.00097 1.90631 A22 1.88452 0.00005 0.00000 -0.00193 -0.00194 1.88258 A23 2.29981 -0.00004 0.00000 0.00015 0.00015 2.29996 A24 1.77969 -0.00013 0.00000 -0.00273 -0.00272 1.77697 A25 1.94644 -0.00003 0.00000 0.00120 0.00120 1.94764 A26 1.87025 -0.00004 0.00000 -0.00046 -0.00047 1.86978 A27 1.87036 -0.00010 0.00000 -0.00049 -0.00049 1.86988 A28 1.70335 0.00001 0.00000 -0.00174 -0.00174 1.70161 A29 2.09664 -0.00001 0.00000 0.00013 0.00014 2.09677 A30 2.09204 0.00001 0.00000 0.00232 0.00230 2.09433 A31 2.16716 0.00001 0.00000 -0.00348 -0.00348 2.16368 A32 1.70884 0.00007 0.00000 0.00352 0.00352 1.71235 A33 1.66951 -0.00007 0.00000 -0.00731 -0.00731 1.66220 A34 2.01641 0.00000 0.00000 -0.00016 -0.00016 2.01625 A35 1.38711 0.00005 0.00000 0.00343 0.00343 1.39054 A36 1.49860 -0.00006 0.00000 -0.00532 -0.00532 1.49328 A37 1.87756 -0.00001 0.00000 0.00072 0.00073 1.87829 A38 1.93973 0.00005 0.00000 -0.00059 -0.00058 1.93915 A39 1.96858 0.00000 0.00000 0.00053 0.00049 1.96907 A40 1.83930 -0.00002 0.00000 -0.00059 -0.00060 1.83870 A41 1.90596 0.00001 0.00000 0.00011 0.00012 1.90608 A42 1.92719 -0.00003 0.00000 -0.00022 -0.00020 1.92699 A43 1.68653 0.00002 0.00000 0.00867 0.00868 1.69521 A44 1.96870 0.00004 0.00000 0.00013 0.00010 1.96880 A45 1.88067 -0.00005 0.00000 -0.00125 -0.00124 1.87943 A46 1.93768 0.00001 0.00000 0.00079 0.00080 1.93849 A47 1.90673 0.00001 0.00000 -0.00024 -0.00023 1.90650 A48 1.92653 -0.00003 0.00000 0.00024 0.00025 1.92678 A49 1.83807 0.00001 0.00000 0.00029 0.00028 1.83835 A50 1.85907 -0.00001 0.00000 -0.00022 -0.00023 1.85884 A51 1.89690 0.00002 0.00000 0.00060 0.00061 1.89750 A52 1.88620 -0.00001 0.00000 -0.00007 -0.00007 1.88613 A53 1.89766 0.00001 0.00000 -0.00034 -0.00034 1.89731 A54 1.88609 0.00000 0.00000 -0.00006 -0.00006 1.88603 A55 2.03071 0.00000 0.00000 0.00006 0.00006 2.03077 A56 1.78278 -0.00008 0.00000 -0.00279 -0.00281 1.77996 A57 0.96067 -0.00001 0.00000 0.00013 0.00011 0.96078 D1 -2.94718 -0.00002 0.00000 -0.00322 -0.00322 -2.95040 D2 0.00321 -0.00001 0.00000 -0.00204 -0.00204 0.00117 D3 0.00132 0.00000 0.00000 0.00021 0.00022 0.00153 D4 2.95170 0.00001 0.00000 0.00140 0.00140 2.95310 D5 -1.14044 0.00006 0.00000 0.00438 0.00438 -1.13607 D6 -2.95143 -0.00002 0.00000 0.00126 0.00125 -2.95018 D7 0.62275 -0.00001 0.00000 -0.00474 -0.00475 0.61800 D8 -1.24149 0.00005 0.00000 0.00374 0.00374 -1.23775 D9 1.80659 0.00008 0.00000 0.00779 0.00779 1.81438 D10 -0.00439 0.00000 0.00000 0.00466 0.00466 0.00027 D11 -2.71340 0.00001 0.00000 -0.00133 -0.00133 -2.71473 D12 1.70555 0.00007 0.00000 0.00715 0.00715 1.71270 D13 1.13493 -0.00005 0.00000 0.00165 0.00164 1.13657 D14 -0.61412 0.00000 0.00000 -0.00353 -0.00352 -0.61764 D15 1.23933 -0.00003 0.00000 0.00025 0.00026 1.23959 D16 2.94798 0.00002 0.00000 0.00391 0.00391 2.95189 D17 -1.81402 -0.00006 0.00000 0.00047 0.00047 -1.81356 D18 2.72011 -0.00001 0.00000 -0.00470 -0.00470 2.71541 D19 -1.70962 -0.00003 0.00000 -0.00092 -0.00092 -1.71054 D20 -0.00097 0.00001 0.00000 0.00273 0.00273 0.00176 D21 -1.00529 0.00001 0.00000 0.00452 0.00453 -1.00075 D22 1.00243 0.00002 0.00000 0.00259 0.00259 1.00502 D23 1.11253 0.00002 0.00000 0.00342 0.00343 1.11596 D24 3.12024 0.00002 0.00000 0.00149 0.00149 3.12173 D25 -3.13416 0.00001 0.00000 0.00402 0.00402 -3.13014 D26 -1.12645 0.00002 0.00000 0.00209 0.00208 -1.12437 D27 0.57207 0.00004 0.00000 0.01212 0.01211 0.58418 D28 -1.53398 0.00004 0.00000 0.01318 0.01318 -1.52080 D29 2.74482 0.00004 0.00000 0.01314 0.01313 2.75795 D30 -1.19865 0.00002 0.00000 0.00532 0.00531 -1.19334 D31 2.97849 0.00001 0.00000 0.00639 0.00638 2.98487 D32 0.97411 0.00002 0.00000 0.00634 0.00633 0.98044 D33 -1.64070 0.00003 0.00000 0.00591 0.00592 -1.63479 D34 2.53643 0.00002 0.00000 0.00698 0.00699 2.54342 D35 0.53205 0.00003 0.00000 0.00693 0.00694 0.53899 D36 -2.97136 0.00001 0.00000 0.00486 0.00486 -2.96650 D37 1.20577 0.00001 0.00000 0.00593 0.00593 1.21170 D38 -0.79861 0.00002 0.00000 0.00588 0.00588 -0.79273 D39 1.92779 -0.00013 0.00000 -0.00817 -0.00818 1.91962 D40 0.00626 -0.00004 0.00000 -0.00453 -0.00454 0.00172 D41 -1.80329 -0.00013 0.00000 -0.00294 -0.00294 -1.80622 D42 0.00337 0.00003 0.00000 -0.00377 -0.00377 -0.00040 D43 -1.91816 0.00013 0.00000 -0.00012 -0.00013 -1.91829 D44 2.55547 0.00003 0.00000 0.00147 0.00147 2.55694 D45 -2.56118 0.00004 0.00000 0.00640 0.00639 -2.55478 D46 1.80048 0.00013 0.00000 0.01005 0.01003 1.81051 D47 -0.00907 0.00003 0.00000 0.01164 0.01164 0.00256 D48 -1.89836 0.00003 0.00000 0.00605 0.00605 -1.89232 D49 0.08978 0.00001 0.00000 0.00625 0.00625 0.09603 D50 2.77910 0.00002 0.00000 -0.00230 -0.00231 2.77678 D51 -0.09514 -0.00006 0.00000 -0.00024 -0.00024 -0.09538 D52 1.89555 -0.00004 0.00000 -0.00334 -0.00334 1.89220 D53 -2.77476 -0.00004 0.00000 -0.00397 -0.00398 -2.77874 D54 0.99553 0.00002 0.00000 0.00244 0.00245 0.99798 D55 3.12466 0.00003 0.00000 0.00301 0.00301 3.12767 D56 -1.11980 0.00003 0.00000 0.00198 0.00198 -1.11783 D57 -1.01050 -0.00001 0.00000 0.00334 0.00333 -1.00717 D58 1.11862 -0.00001 0.00000 0.00390 0.00390 1.12253 D59 -3.12584 -0.00001 0.00000 0.00287 0.00286 -3.12297 D60 1.23279 0.00009 0.00000 -0.00643 -0.00642 1.22637 D61 -2.50860 0.00011 0.00000 -0.00117 -0.00115 -2.50975 D62 -0.14527 -0.00004 0.00000 -0.00624 -0.00624 -0.15151 D63 1.89656 -0.00003 0.00000 -0.00646 -0.00646 1.89010 D64 -2.16830 -0.00003 0.00000 -0.00603 -0.00603 -2.17433 D65 0.14728 0.00005 0.00000 0.00400 0.00400 0.15128 D66 -1.89404 0.00004 0.00000 0.00359 0.00359 -1.89045 D67 2.17038 0.00003 0.00000 0.00378 0.00378 2.17416 D68 1.49797 0.00002 0.00000 0.01422 0.01422 1.51219 D69 -2.78006 0.00002 0.00000 0.01362 0.01362 -2.76644 D70 -0.60493 0.00001 0.00000 0.01327 0.01327 -0.59166 D71 -3.00283 -0.00001 0.00000 0.00825 0.00824 -2.99459 D72 -0.99767 -0.00001 0.00000 0.00764 0.00763 -0.99004 D73 1.17745 -0.00002 0.00000 0.00729 0.00729 1.18474 D74 -1.23012 0.00003 0.00000 0.00846 0.00846 -1.22166 D75 0.77504 0.00003 0.00000 0.00785 0.00785 0.78289 D76 2.95016 0.00003 0.00000 0.00751 0.00751 2.95767 D77 -2.56112 0.00000 0.00000 0.00728 0.00728 -2.55384 D78 -0.55597 0.00000 0.00000 0.00668 0.00667 -0.54929 D79 1.61916 0.00000 0.00000 0.00633 0.00633 1.62549 D80 2.44585 -0.00003 0.00000 -0.00434 -0.00434 2.44151 D81 -1.75339 -0.00001 0.00000 -0.00245 -0.00246 -1.75584 D82 0.28750 -0.00001 0.00000 -0.00192 -0.00193 0.28558 D83 0.56153 0.00002 0.00000 -0.00169 -0.00172 0.55981 D84 2.59035 0.00002 0.00000 -0.00147 -0.00148 2.58887 D85 -1.63676 0.00001 0.00000 -0.00178 -0.00178 -1.63854 D86 0.02094 -0.00002 0.00000 -0.01592 -0.01593 0.00502 D87 2.11203 -0.00005 0.00000 -0.01758 -0.01759 2.09444 D88 -2.15791 -0.00005 0.00000 -0.01724 -0.01724 -2.17515 D89 -2.06562 -0.00001 0.00000 -0.01725 -0.01725 -2.08287 D90 0.02547 -0.00004 0.00000 -0.01891 -0.01891 0.00656 D91 2.03872 -0.00004 0.00000 -0.01857 -0.01856 2.02015 D92 2.20290 0.00002 0.00000 -0.01648 -0.01647 2.18643 D93 -1.98919 -0.00001 0.00000 -0.01814 -0.01814 -2.00733 D94 0.02406 0.00000 0.00000 -0.01780 -0.01779 0.00626 D95 0.42811 0.00000 0.00000 0.00798 0.00797 0.43608 D96 -0.39940 0.00001 0.00000 0.00251 0.00251 -0.39689 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.028886 0.001800 NO RMS Displacement 0.005955 0.001200 NO Predicted change in Energy=-1.057382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606051 -0.736770 1.433032 2 6 0 0.587906 0.670494 1.471377 3 6 0 0.971490 1.359820 0.328664 4 6 0 -0.629810 0.718031 -0.938158 5 6 0 -0.611062 -0.680717 -0.978340 6 1 0 0.117863 1.187530 2.302718 7 1 0 0.149081 -1.310166 2.234177 8 8 0 -1.763682 1.146788 -0.214902 9 8 0 -1.731854 -1.180646 -0.281531 10 6 0 1.008203 -1.352386 0.255480 11 1 0 0.867759 -2.424321 0.123239 12 6 0 2.093156 -0.729240 -0.589735 13 1 0 3.070302 -1.090027 -0.202328 14 1 0 2.041048 -1.089771 -1.633641 15 6 0 2.070004 0.812644 -0.551386 16 6 0 -2.403753 -0.042118 0.321740 17 1 0 -2.239999 -0.071045 1.406923 18 1 0 -3.448443 -0.046847 -0.013487 19 1 0 -0.272368 -1.370003 -1.727918 20 1 0 -0.311796 1.457358 -1.648291 21 1 0 3.038491 1.183485 -0.152272 22 1 0 1.999835 1.222608 -1.575949 23 1 0 0.804278 2.433792 0.256654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407903 0.000000 3 C 2.397678 1.388560 0.000000 4 C 3.044067 2.700176 2.140302 0.000000 5 C 2.701707 3.043749 2.894222 1.399450 0.000000 6 H 2.167397 1.085999 2.157603 3.358976 3.845389 7 H 1.086019 2.167359 3.381739 3.844991 3.360697 8 O 3.446609 2.932637 2.796786 1.411594 2.291538 9 O 2.933011 3.446838 3.759570 2.291426 1.411256 10 C 1.388287 2.397311 2.713441 2.897324 2.143705 11 H 2.152180 3.387281 3.791132 3.639183 2.537823 12 C 2.510602 2.910879 2.542787 3.103311 2.732428 13 H 2.978544 3.473185 3.269360 4.183461 3.784464 14 H 3.404161 3.853737 3.315884 3.299291 2.762323 15 C 2.912346 2.511652 1.510174 2.729018 3.098472 16 C 3.282748 3.283215 3.654824 2.304786 2.304724 17 H 2.922990 2.924223 3.677455 2.952075 2.952052 18 H 4.359741 4.360220 4.650977 3.063453 3.063244 19 H 3.341289 3.890911 3.637120 2.260834 1.073171 20 H 3.892454 3.340801 2.358959 1.073325 2.260477 21 H 3.480995 2.984085 2.129527 3.780304 4.180535 22 H 3.851723 3.403612 2.168842 2.752528 3.285813 23 H 3.387569 2.152113 1.089294 2.535354 3.637109 6 7 8 9 10 6 H 0.000000 7 H 2.498831 0.000000 8 O 3.143291 3.961473 0.000000 9 O 3.963338 3.143800 2.328605 0.000000 10 C 3.381577 2.157572 3.761713 2.797461 0.000000 11 H 4.284617 2.492769 4.448780 2.910078 1.089154 12 C 3.992753 3.477266 4.305251 3.863865 1.509907 13 H 4.492151 3.810321 5.326435 4.803664 2.128537 14 H 4.937576 4.311395 4.635837 4.008895 2.168988 15 C 3.478119 3.994450 3.862904 4.301180 2.542796 16 C 3.434364 3.432538 1.452987 1.453145 3.655494 17 H 2.818859 2.815576 2.083341 2.083339 3.676748 18 H 4.427983 4.426076 2.074549 2.074615 4.651718 19 H 4.789497 3.984895 3.293550 2.063489 2.360940 20 H 3.983452 4.790110 2.063743 3.292971 3.641621 21 H 3.815372 4.501347 4.802722 5.325599 3.273984 22 H 4.311277 4.935311 4.002782 4.623489 3.311806 23 H 2.492131 4.284519 2.910870 4.448120 3.791666 11 12 13 14 15 11 H 0.000000 12 C 2.209803 0.000000 13 H 2.595675 1.111335 0.000000 14 H 2.498852 1.105639 1.762958 0.000000 15 C 3.518303 1.542535 2.177750 2.188903 0.000000 16 C 4.051800 4.639516 5.598038 4.967629 4.637614 17 H 4.104133 4.816232 5.641569 5.348849 4.815808 18 H 4.929572 5.613114 6.604387 5.817826 5.610822 19 H 2.416249 2.702174 3.685004 2.332233 3.410994 20 H 4.426862 3.418413 4.474211 3.467557 2.700338 21 H 4.219508 2.177969 2.274285 2.890854 1.111207 22 H 4.179585 2.188845 2.894999 2.313466 1.105769 23 H 4.860359 3.518857 4.214597 4.185487 2.209776 16 17 18 19 20 16 C 0.000000 17 H 1.097850 0.000000 18 H 1.097168 1.865071 0.000000 19 H 3.241477 3.922510 3.844147 0.000000 20 H 3.241255 3.922794 3.843667 2.828756 0.000000 21 H 5.598643 5.645120 6.604036 4.468192 3.679334 22 H 4.959066 5.342963 5.808316 3.450744 2.324645 23 H 4.052879 4.106695 4.930739 4.423409 2.414096 21 22 23 21 H 0.000000 22 H 1.762723 0.000000 23 H 2.592720 2.500951 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599510 -0.706334 1.451571 2 6 0 0.599142 0.701568 1.453658 3 6 0 0.989115 1.356338 0.292927 4 6 0 -0.622621 0.702402 -0.954296 5 6 0 -0.621547 -0.697041 -0.958440 6 1 0 0.137276 1.245735 2.272167 7 1 0 0.136941 -1.253092 2.267980 8 8 0 -1.749585 1.163925 -0.240470 9 8 0 -1.747164 -1.164669 -0.247135 10 6 0 0.991568 -1.357101 0.289619 11 1 0 0.837392 -2.430227 0.185285 12 6 0 2.082606 -0.769676 -0.573160 13 1 0 3.055898 -1.132673 -0.178189 14 1 0 2.023912 -1.156285 -1.607339 15 6 0 2.078926 0.772854 -0.574531 16 6 0 -2.403501 -0.002591 0.327691 17 1 0 -2.237988 -0.005625 1.412989 18 1 0 -3.448826 -0.002763 -0.005585 19 1 0 -0.293026 -1.409624 -1.690557 20 1 0 -0.296732 1.419122 -1.683773 21 1 0 3.052784 1.141594 -0.186701 22 1 0 2.011901 1.157149 -1.609205 23 1 0 0.835283 2.430125 0.193532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531509 1.0818825 0.9946934 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1623345876 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002620 -0.000011 -0.001183 Ang= -0.33 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) = -0.615279780635E-02 A.U. after 13 cycles NFock= 12 Conv=0.54D-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 0.000001454 0.000005311 -0.000014209 2 6 0.000082136 0.000086518 -0.000095350 3 6 -0.000017038 -0.000049272 0.000093320 4 6 0.000004400 -0.000071069 0.000015002 5 6 0.000016440 0.000061549 0.000060905 6 1 0.000003439 0.000001122 0.000003131 7 1 0.000004415 -0.000003273 0.000000016 8 8 0.000016028 -0.000010816 -0.000058372 9 8 -0.000095968 -0.000006814 -0.000001645 10 6 -0.000075955 0.000008157 -0.000009880 11 1 -0.000009192 -0.000013927 -0.000004090 12 6 0.000075197 0.000017281 -0.000011867 13 1 0.000017136 0.000007759 -0.000021527 14 1 -0.000008869 -0.000015392 -0.000015328 15 6 -0.000008389 0.000017342 -0.000003582 16 6 -0.000011169 -0.000024718 -0.000003378 17 1 0.000003867 0.000000821 -0.000002535 18 1 -0.000001818 0.000000294 0.000005698 19 1 0.000028013 0.000010215 0.000015077 20 1 -0.000038111 -0.000001417 0.000015560 21 1 -0.000008274 -0.000022092 0.000038932 22 1 0.000035394 0.000017949 0.000005468 23 1 -0.000013135 -0.000015529 -0.000011348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095968 RMS 0.000034693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127387 RMS 0.000017400 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 --- -0.07664 0.00038 0.00231 0.00332 0.00506 Eigenvalues --- 0.00773 0.00856 0.01080 0.01160 0.01336 Eigenvalues --- 0.01363 0.01588 0.01770 0.01844 0.02107 Eigenvalues --- 0.02368 0.02442 0.02613 0.02713 0.02851 Eigenvalues --- 0.03464 0.04194 0.04935 0.05008 0.05178 Eigenvalues --- 0.05281 0.05681 0.05853 0.06561 0.06822 Eigenvalues --- 0.07116 0.07560 0.08541 0.08927 0.09897 Eigenvalues --- 0.10226 0.10431 0.10663 0.12478 0.19373 Eigenvalues --- 0.21246 0.22102 0.22904 0.23621 0.23963 Eigenvalues --- 0.24837 0.25113 0.25154 0.26285 0.26621 Eigenvalues --- 0.26876 0.27607 0.28106 0.29845 0.30618 Eigenvalues --- 0.32169 0.32524 0.35488 0.36439 0.42205 Eigenvalues --- 0.54619 0.55644 0.62152 Eigenvectors required to have negative eigenvalues: R6 R14 D45 D46 D44 1 0.51275 0.47221 -0.21445 -0.20071 0.19553 D50 D41 D53 R20 D60 1 0.17905 0.17413 -0.15315 0.15049 -0.14040 RFO step: Lambda0=7.067626220D-09 Lambda=-4.08501572D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00637057 RMS(Int)= 0.00003349 Iteration 2 RMS(Cart)= 0.00003676 RMS(Int)= 0.00001150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66055 0.00001 0.00000 0.00015 0.00016 2.66071 R2 2.05228 0.00000 0.00000 0.00020 0.00020 2.05247 R3 2.62348 -0.00002 0.00000 -0.00083 -0.00083 2.62265 R4 2.62400 -0.00013 0.00000 0.00005 0.00006 2.62405 R5 2.05224 0.00000 0.00000 -0.00011 -0.00011 2.05213 R6 4.04458 0.00005 0.00000 -0.00912 -0.00913 4.03546 R7 2.85381 0.00000 0.00000 0.00018 0.00018 2.85399 R8 4.45779 0.00001 0.00000 -0.00363 -0.00363 4.45416 R9 2.05847 -0.00001 0.00000 0.00013 0.00013 2.05859 R10 2.64458 -0.00005 0.00000 -0.00051 -0.00052 2.64406 R11 2.66753 -0.00003 0.00000 0.00106 0.00106 2.66858 R12 2.02829 -0.00002 0.00000 0.00032 0.00032 2.02861 R13 2.66689 0.00008 0.00000 -0.00060 -0.00060 2.66629 R14 4.05101 -0.00001 0.00000 0.00840 0.00839 4.05940 R15 2.02800 0.00001 0.00000 -0.00034 -0.00034 2.02766 R16 2.74575 0.00001 0.00000 -0.00047 -0.00047 2.74528 R17 2.74605 -0.00003 0.00000 0.00025 0.00025 2.74630 R18 2.05820 0.00002 0.00000 -0.00014 -0.00014 2.05807 R19 2.85331 0.00005 0.00000 0.00048 0.00046 2.85377 R20 4.46153 -0.00002 0.00000 -0.00342 -0.00343 4.45810 R21 2.10012 0.00001 0.00000 -0.00017 -0.00017 2.09994 R22 2.08936 0.00001 0.00000 0.00015 0.00016 2.08952 R23 2.91497 -0.00001 0.00000 0.00016 0.00015 2.91512 R24 4.40728 0.00002 0.00000 -0.00949 -0.00948 4.39780 R25 2.09988 0.00000 0.00000 0.00020 0.00020 2.10008 R26 2.08960 0.00000 0.00000 -0.00034 -0.00034 2.08926 R27 2.07464 0.00000 0.00000 0.00002 0.00002 2.07465 R28 2.07335 0.00000 0.00000 -0.00004 -0.00004 2.07331 A1 2.09697 0.00001 0.00000 -0.00050 -0.00050 2.09647 A2 2.06017 0.00000 0.00000 0.00059 0.00057 2.06074 A3 2.11003 0.00000 0.00000 -0.00025 -0.00024 2.10978 A4 2.06035 0.00001 0.00000 -0.00079 -0.00081 2.05955 A5 2.09706 -0.00001 0.00000 0.00013 0.00013 2.09719 A6 2.10969 -0.00001 0.00000 0.00044 0.00045 2.11014 A7 1.70274 0.00000 0.00000 0.00266 0.00267 1.70541 A8 2.09514 0.00001 0.00000 -0.00293 -0.00295 2.09219 A9 2.16510 -0.00001 0.00000 0.00383 0.00383 2.16893 A10 2.09607 0.00000 0.00000 0.00034 0.00034 2.09640 A11 1.66157 0.00001 0.00000 0.00475 0.00474 1.66632 A12 1.71294 0.00000 0.00000 -0.00237 -0.00237 1.71057 A13 1.49303 0.00001 0.00000 0.00201 0.00201 1.49504 A14 2.01570 -0.00001 0.00000 0.00049 0.00050 2.01619 A15 1.39014 0.00000 0.00000 -0.00058 -0.00058 1.38956 A16 1.88250 0.00000 0.00000 0.00322 0.00319 1.88569 A17 1.77892 0.00003 0.00000 0.00010 0.00011 1.77903 A18 1.90610 -0.00001 0.00000 -0.00060 -0.00060 1.90550 A19 2.29897 0.00002 0.00000 -0.00163 -0.00163 2.29734 A20 1.94740 -0.00002 0.00000 -0.00111 -0.00113 1.94628 A21 1.90631 0.00000 0.00000 0.00052 0.00052 1.90683 A22 1.88258 0.00000 0.00000 -0.00320 -0.00321 1.87938 A23 2.29996 -0.00002 0.00000 0.00249 0.00246 2.30242 A24 1.77697 0.00003 0.00000 0.00556 0.00557 1.78254 A25 1.94764 0.00001 0.00000 -0.00037 -0.00036 1.94728 A26 1.86978 0.00003 0.00000 -0.00002 -0.00002 1.86976 A27 1.86988 -0.00001 0.00000 0.00004 0.00004 1.86992 A28 1.70161 0.00000 0.00000 -0.00195 -0.00194 1.69967 A29 2.09677 0.00001 0.00000 0.00063 0.00063 2.09740 A30 2.09433 -0.00001 0.00000 0.00117 0.00117 2.09551 A31 2.16368 0.00001 0.00000 -0.00234 -0.00235 2.16133 A32 1.71235 -0.00001 0.00000 -0.00129 -0.00129 1.71106 A33 1.66220 0.00002 0.00000 -0.00140 -0.00142 1.66078 A34 2.01625 0.00000 0.00000 0.00011 0.00011 2.01636 A35 1.39054 0.00000 0.00000 -0.00326 -0.00325 1.38728 A36 1.49328 0.00001 0.00000 0.00092 0.00091 1.49419 A37 1.87829 0.00002 0.00000 0.00098 0.00099 1.87929 A38 1.93915 -0.00001 0.00000 -0.00046 -0.00048 1.93868 A39 1.96907 -0.00002 0.00000 -0.00018 -0.00021 1.96886 A40 1.83870 0.00000 0.00000 -0.00012 -0.00013 1.83857 A41 1.90608 0.00000 0.00000 -0.00004 -0.00003 1.90605 A42 1.92699 0.00002 0.00000 -0.00013 -0.00010 1.92689 A43 1.69521 0.00000 0.00000 0.00462 0.00460 1.69981 A44 1.96880 0.00001 0.00000 -0.00020 -0.00025 1.96855 A45 1.87943 -0.00001 0.00000 -0.00130 -0.00128 1.87815 A46 1.93849 0.00000 0.00000 0.00097 0.00098 1.93946 A47 1.90650 0.00000 0.00000 -0.00074 -0.00072 1.90578 A48 1.92678 -0.00001 0.00000 0.00069 0.00071 1.92748 A49 1.83835 0.00000 0.00000 0.00054 0.00053 1.83888 A50 1.85884 -0.00002 0.00000 -0.00023 -0.00023 1.85861 A51 1.89750 0.00000 0.00000 0.00037 0.00037 1.89788 A52 1.88613 0.00001 0.00000 0.00007 0.00007 1.88620 A53 1.89731 0.00000 0.00000 -0.00041 -0.00041 1.89690 A54 1.88603 0.00001 0.00000 0.00016 0.00016 1.88619 A55 2.03077 0.00000 0.00000 0.00001 0.00001 2.03078 A56 1.77996 0.00003 0.00000 -0.00074 -0.00081 1.77915 A57 0.96078 0.00001 0.00000 0.00148 0.00147 0.96226 D1 -2.95040 0.00000 0.00000 -0.00022 -0.00021 -2.95061 D2 0.00117 0.00000 0.00000 -0.00147 -0.00147 -0.00030 D3 0.00153 0.00000 0.00000 -0.00121 -0.00120 0.00033 D4 2.95310 0.00000 0.00000 -0.00246 -0.00246 2.95064 D5 -1.13607 -0.00001 0.00000 0.00131 0.00132 -1.13475 D6 -2.95018 0.00000 0.00000 0.00390 0.00390 -2.94628 D7 0.61800 0.00001 0.00000 -0.00125 -0.00126 0.61674 D8 -1.23775 0.00001 0.00000 -0.00173 -0.00172 -1.23947 D9 1.81438 -0.00001 0.00000 0.00029 0.00029 1.81467 D10 0.00027 0.00000 0.00000 0.00288 0.00288 0.00315 D11 -2.71473 0.00001 0.00000 -0.00228 -0.00229 -2.71702 D12 1.71270 0.00001 0.00000 -0.00275 -0.00274 1.70996 D13 1.13657 -0.00001 0.00000 0.00093 0.00092 1.13750 D14 -0.61764 -0.00002 0.00000 -0.00560 -0.00559 -0.62323 D15 1.23959 0.00000 0.00000 -0.00218 -0.00219 1.23740 D16 2.95189 -0.00001 0.00000 -0.00012 -0.00012 2.95178 D17 -1.81356 0.00000 0.00000 0.00223 0.00223 -1.81133 D18 2.71541 -0.00002 0.00000 -0.00430 -0.00428 2.71113 D19 -1.71054 0.00001 0.00000 -0.00088 -0.00089 -1.71143 D20 0.00176 0.00000 0.00000 0.00119 0.00119 0.00295 D21 -1.00075 0.00000 0.00000 0.00646 0.00646 -0.99429 D22 1.00502 0.00000 0.00000 0.00707 0.00706 1.01208 D23 1.11596 0.00001 0.00000 0.00495 0.00495 1.12091 D24 3.12173 0.00001 0.00000 0.00556 0.00556 3.12729 D25 -3.13014 0.00000 0.00000 0.00602 0.00602 -3.12412 D26 -1.12437 0.00001 0.00000 0.00663 0.00662 -1.11774 D27 0.58418 0.00002 0.00000 0.01518 0.01517 0.59935 D28 -1.52080 0.00002 0.00000 0.01710 0.01709 -1.50371 D29 2.75795 0.00002 0.00000 0.01669 0.01667 2.77463 D30 -1.19334 0.00001 0.00000 0.00978 0.00978 -1.18355 D31 2.98487 0.00001 0.00000 0.01170 0.01170 2.99657 D32 0.98044 0.00001 0.00000 0.01129 0.01129 0.99173 D33 -1.63479 0.00001 0.00000 0.01022 0.01023 -1.62456 D34 2.54342 0.00002 0.00000 0.01214 0.01215 2.55557 D35 0.53899 0.00001 0.00000 0.01173 0.01173 0.55072 D36 -2.96650 0.00001 0.00000 0.00995 0.00995 -2.95655 D37 1.21170 0.00001 0.00000 0.01187 0.01187 1.22357 D38 -0.79273 0.00001 0.00000 0.01146 0.01145 -0.78127 D39 1.91962 0.00003 0.00000 -0.00265 -0.00264 1.91698 D40 0.00172 -0.00001 0.00000 -0.00778 -0.00777 -0.00605 D41 -1.80622 0.00002 0.00000 0.00252 0.00254 -1.80368 D42 -0.00040 0.00000 0.00000 -0.00405 -0.00405 -0.00445 D43 -1.91829 -0.00004 0.00000 -0.00918 -0.00918 -1.92747 D44 2.55694 -0.00001 0.00000 0.00112 0.00114 2.55808 D45 -2.55478 0.00002 0.00000 0.00309 0.00308 -2.55170 D46 1.81051 -0.00002 0.00000 -0.00204 -0.00205 1.80845 D47 0.00256 0.00001 0.00000 0.00825 0.00826 0.01082 D48 -1.89232 -0.00001 0.00000 0.00073 0.00074 -1.89157 D49 0.09603 0.00000 0.00000 0.00417 0.00416 0.10019 D50 2.77678 0.00000 0.00000 -0.00166 -0.00165 2.77513 D51 -0.09538 -0.00001 0.00000 0.00228 0.00228 -0.09311 D52 1.89220 0.00001 0.00000 0.00152 0.00151 1.89372 D53 -2.77874 0.00001 0.00000 -0.00274 -0.00273 -2.78148 D54 0.99798 -0.00001 0.00000 0.00636 0.00635 1.00433 D55 3.12767 0.00000 0.00000 0.00621 0.00621 3.13388 D56 -1.11783 0.00000 0.00000 0.00582 0.00580 -1.11203 D57 -1.00717 -0.00003 0.00000 0.00447 0.00447 -1.00269 D58 1.12253 -0.00002 0.00000 0.00433 0.00433 1.12685 D59 -3.12297 -0.00001 0.00000 0.00393 0.00392 -3.11905 D60 1.22637 -0.00001 0.00000 -0.01660 -0.01661 1.20976 D61 -2.50975 -0.00003 0.00000 -0.01110 -0.01109 -2.52085 D62 -0.15151 -0.00001 0.00000 -0.00268 -0.00268 -0.15419 D63 1.89010 -0.00001 0.00000 -0.00309 -0.00309 1.88701 D64 -2.17433 0.00000 0.00000 -0.00278 -0.00278 -2.17711 D65 0.15128 0.00000 0.00000 0.00028 0.00028 0.15157 D66 -1.89045 0.00001 0.00000 0.00017 0.00017 -1.89028 D67 2.17416 0.00000 0.00000 0.00033 0.00033 2.17449 D68 1.51219 0.00000 0.00000 0.01165 0.01165 1.52384 D69 -2.76644 0.00000 0.00000 0.01182 0.01182 -2.75462 D70 -0.59166 0.00000 0.00000 0.01115 0.01115 -0.58051 D71 -2.99459 0.00000 0.00000 0.00876 0.00876 -2.98583 D72 -0.99004 0.00000 0.00000 0.00893 0.00892 -0.98112 D73 1.18474 0.00000 0.00000 0.00825 0.00826 1.19300 D74 -1.22166 0.00000 0.00000 0.00662 0.00661 -1.21505 D75 0.78289 0.00000 0.00000 0.00679 0.00678 0.78967 D76 2.95767 0.00000 0.00000 0.00611 0.00611 2.96378 D77 -2.55384 0.00000 0.00000 0.00984 0.00983 -2.54402 D78 -0.54929 0.00000 0.00000 0.01001 0.00999 -0.53930 D79 1.62549 0.00000 0.00000 0.00934 0.00933 1.63482 D80 2.44151 -0.00001 0.00000 -0.00306 -0.00307 2.43844 D81 -1.75584 0.00000 0.00000 -0.00488 -0.00488 -1.76072 D82 0.28558 0.00000 0.00000 -0.00440 -0.00440 0.28117 D83 0.55981 -0.00001 0.00000 -0.00897 -0.00898 0.55083 D84 2.58887 0.00001 0.00000 -0.00811 -0.00811 2.58076 D85 -1.63854 0.00001 0.00000 -0.00829 -0.00827 -1.64681 D86 0.00502 0.00000 0.00000 -0.01673 -0.01674 -0.01172 D87 2.09444 0.00000 0.00000 -0.01900 -0.01900 2.07544 D88 -2.17515 0.00000 0.00000 -0.01839 -0.01838 -2.19353 D89 -2.08287 -0.00001 0.00000 -0.01783 -0.01783 -2.10070 D90 0.00656 -0.00001 0.00000 -0.02010 -0.02010 -0.01354 D91 2.02015 -0.00001 0.00000 -0.01948 -0.01948 2.00068 D92 2.18643 -0.00001 0.00000 -0.01758 -0.01760 2.16883 D93 -2.00733 -0.00002 0.00000 -0.01985 -0.01987 -2.02720 D94 0.00626 -0.00002 0.00000 -0.01924 -0.01925 -0.01299 D95 0.43608 -0.00001 0.00000 0.01682 0.01685 0.45293 D96 -0.39689 0.00000 0.00000 0.00596 0.00598 -0.39091 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.032694 0.001800 NO RMS Displacement 0.006370 0.001200 NO Predicted change in Energy=-2.055726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611545 -0.738199 1.433453 2 6 0 0.587210 0.669086 1.470710 3 6 0 0.966874 1.358242 0.326551 4 6 0 -0.628216 0.713915 -0.938664 5 6 0 -0.614572 -0.684722 -0.975013 6 1 0 0.114686 1.184790 2.301395 7 1 0 0.157848 -1.312573 2.235896 8 8 0 -1.764009 1.148234 -0.220666 9 8 0 -1.736661 -1.179237 -0.277072 10 6 0 1.013696 -1.353493 0.256248 11 1 0 0.874523 -2.425479 0.123684 12 6 0 2.093068 -0.727249 -0.594243 13 1 0 3.073102 -1.091390 -0.217686 14 1 0 2.031321 -1.081793 -1.639765 15 6 0 2.072323 0.814508 -0.547089 16 6 0 -2.406739 -0.036686 0.320915 17 1 0 -2.243454 -0.061620 1.406277 18 1 0 -3.451286 -0.040753 -0.014705 19 1 0 -0.275444 -1.379191 -1.719336 20 1 0 -0.309278 1.448976 -1.653055 21 1 0 3.037346 1.180438 -0.134971 22 1 0 2.013655 1.231243 -1.569446 23 1 0 0.795164 2.431444 0.252648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407988 0.000000 3 C 2.397197 1.388590 0.000000 4 C 3.045091 2.698954 2.135472 0.000000 5 C 2.703134 3.042801 2.892879 1.399176 0.000000 6 H 2.167505 1.085941 2.157850 3.357322 3.842102 7 H 1.086123 2.167218 3.381327 3.847386 3.361662 8 O 3.455141 2.935740 2.793076 1.412154 2.291282 9 O 2.938449 3.445492 3.756629 2.291370 1.410939 10 C 1.387849 2.397422 2.713050 2.897906 2.148142 11 H 2.152108 3.387235 3.790281 3.639038 2.540625 12 C 2.511290 2.912283 2.542724 3.098542 2.734613 13 H 2.985007 3.482760 3.276139 4.180752 3.786537 14 H 3.402717 3.850466 3.309565 3.284699 2.756867 15 C 2.909865 2.509626 1.510269 2.730634 3.106480 16 C 3.292401 3.283881 3.650633 2.305012 2.304613 17 H 2.934198 2.924165 3.672605 2.951134 2.951619 18 H 4.369232 4.361167 4.646911 3.064792 3.063305 19 H 3.337319 3.887930 3.636282 2.261634 1.072992 20 H 3.893350 3.342129 2.357040 1.073495 2.259560 21 H 3.467799 2.973695 2.128725 3.781522 4.185810 22 H 3.855128 3.404896 2.169490 2.764959 3.306336 23 H 3.387425 2.152400 1.089361 2.528862 3.633869 6 7 8 9 10 6 H 0.000000 7 H 2.498595 0.000000 8 O 3.145096 3.972884 0.000000 9 O 3.957853 3.149913 2.328315 0.000000 10 C 3.381379 2.157118 3.768518 2.807001 0.000000 11 H 4.284136 2.492714 4.455542 2.920959 1.089081 12 C 3.994322 3.478127 4.305118 3.869330 1.510152 13 H 4.503220 3.816765 5.330437 4.810931 2.129428 14 H 4.933926 4.310906 4.625083 4.008006 2.168927 15 C 3.476106 3.991828 3.864631 4.307701 2.542886 16 C 3.431019 3.445599 1.452738 1.453278 3.665725 17 H 2.813468 2.831855 2.083401 2.083163 3.687890 18 H 4.425205 4.439435 2.074371 2.074831 4.661842 19 H 4.784609 3.979452 3.293890 2.062828 2.359125 20 H 3.985877 4.792525 2.063595 3.292150 3.639990 21 H 3.804976 4.486382 4.802228 5.327232 3.266346 22 H 4.311804 4.939195 4.012087 4.641715 3.318725 23 H 2.492902 4.284519 2.901727 4.441594 3.791242 11 12 13 14 15 11 H 0.000000 12 C 2.210036 0.000000 13 H 2.594239 1.111242 0.000000 14 H 2.500685 1.105726 1.762868 0.000000 15 C 3.518832 1.542617 2.177730 2.188967 0.000000 16 C 4.063485 4.643560 5.606349 4.963153 4.641116 17 H 4.117603 4.821884 5.653623 5.347226 4.817590 18 H 4.941528 5.616672 6.611556 5.812364 5.614728 19 H 2.411196 2.701983 3.681106 2.327218 3.420305 20 H 4.423753 3.410030 4.467016 3.447227 2.701432 21 H 4.212760 2.177582 2.273614 2.897271 1.111312 22 H 4.187593 2.189297 2.888651 2.314173 1.105588 23 H 4.859283 3.518397 4.221442 4.177576 2.210248 16 17 18 19 20 16 C 0.000000 17 H 1.097859 0.000000 18 H 1.097149 1.865069 0.000000 19 H 3.241506 3.921545 3.844887 0.000000 20 H 3.240847 3.922047 3.843917 2.829145 0.000000 21 H 5.597078 5.639593 6.603645 4.476214 3.684642 22 H 4.972021 5.352514 5.822438 3.475170 2.334613 23 H 4.043329 4.096270 4.920933 4.422201 2.411792 21 22 23 21 H 0.000000 22 H 1.763021 0.000000 23 H 2.596660 2.499045 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606895 -0.711752 1.449494 2 6 0 0.598549 0.696200 1.455090 3 6 0 0.983163 1.355082 0.294862 4 6 0 -0.622207 0.700590 -0.952001 5 6 0 -0.624453 -0.698576 -0.956861 6 1 0 0.133923 1.235797 2.274983 7 1 0 0.148710 -1.262737 2.265671 8 8 0 -1.751254 1.163819 -0.241473 9 8 0 -1.750338 -1.164493 -0.245487 10 6 0 0.999176 -1.357905 0.285567 11 1 0 0.847577 -2.430955 0.177496 12 6 0 2.083462 -0.763248 -0.581190 13 1 0 3.060241 -1.129922 -0.198683 14 1 0 2.015146 -1.140507 -1.618320 15 6 0 2.080250 0.779315 -0.568738 16 6 0 -2.405996 -0.001244 0.328080 17 1 0 -2.240338 -0.003599 1.413366 18 1 0 -3.451344 -0.001008 -0.005063 19 1 0 -0.295020 -1.413422 -1.686093 20 1 0 -0.296741 1.415722 -1.683472 21 1 0 3.050354 1.143451 -0.167094 22 1 0 2.023783 1.173578 -1.600093 23 1 0 0.823406 2.428228 0.197177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9541545 1.0803777 0.9932820 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0972132675 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001326 -0.000323 -0.000581 Ang= -0.17 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) = -0.615020856458E-02 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 -0.000162970 0.000086436 0.000181799 2 6 -0.000131818 -0.000126412 0.000101902 3 6 0.000080538 0.000123897 -0.000034720 4 6 -0.000064046 0.000219548 -0.000107806 5 6 0.000101053 -0.000156921 0.000027267 6 1 0.000017261 -0.000002738 0.000011998 7 1 0.000015325 0.000001767 0.000009976 8 8 0.000090967 0.000026189 -0.000009038 9 8 0.000072528 -0.000041206 0.000059221 10 6 0.000052683 -0.000030139 -0.000225577 11 1 0.000087324 -0.000023097 0.000053294 12 6 -0.000141424 -0.000028539 0.000010435 13 1 -0.000021312 -0.000009713 0.000015861 14 1 0.000009212 -0.000023051 0.000004174 15 6 -0.000051966 -0.000039558 -0.000035476 16 6 0.000039785 -0.000010650 0.000033963 17 1 0.000001921 0.000000407 0.000007465 18 1 0.000001658 -0.000003362 -0.000003830 19 1 0.000003173 0.000034505 -0.000087130 20 1 -0.000004487 0.000005798 0.000000385 21 1 0.000009385 0.000022030 -0.000026107 22 1 -0.000027827 -0.000023124 -0.000008693 23 1 0.000023038 -0.000002069 0.000020637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225577 RMS 0.000072482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220119 RMS 0.000036269 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 --- -0.07671 0.00047 0.00136 0.00315 0.00502 Eigenvalues --- 0.00753 0.00860 0.01096 0.01162 0.01326 Eigenvalues --- 0.01365 0.01592 0.01771 0.01859 0.02107 Eigenvalues --- 0.02367 0.02442 0.02623 0.02713 0.02860 Eigenvalues --- 0.03463 0.04194 0.04937 0.05006 0.05182 Eigenvalues --- 0.05280 0.05680 0.05860 0.06561 0.06825 Eigenvalues --- 0.07116 0.07560 0.08541 0.08926 0.09898 Eigenvalues --- 0.10226 0.10430 0.10663 0.12479 0.19371 Eigenvalues --- 0.21256 0.22106 0.22905 0.23621 0.23962 Eigenvalues --- 0.24839 0.25113 0.25154 0.26285 0.26620 Eigenvalues --- 0.26877 0.27606 0.28106 0.29848 0.30619 Eigenvalues --- 0.32151 0.32526 0.35488 0.36434 0.42208 Eigenvalues --- 0.54616 0.55628 0.62132 Eigenvectors required to have negative eigenvalues: R6 R14 D45 D46 D44 1 0.51159 0.47310 -0.21380 -0.19823 0.19697 D50 D41 D53 R20 D60 1 0.17893 0.17566 -0.15331 0.15196 -0.13893 RFO step: Lambda0=1.357483351D-07 Lambda=-7.99924222D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00379308 RMS(Int)= 0.00001417 Iteration 2 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000903 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66071 -0.00003 0.00000 -0.00010 -0.00009 2.66062 R2 2.05247 0.00000 0.00000 -0.00026 -0.00026 2.05222 R3 2.62265 0.00022 0.00000 0.00128 0.00128 2.62394 R4 2.62405 0.00019 0.00000 -0.00063 -0.00062 2.62343 R5 2.05213 0.00000 0.00000 0.00016 0.00016 2.05229 R6 4.03546 -0.00006 0.00000 0.01774 0.01773 4.05319 R7 2.85399 0.00001 0.00000 -0.00056 -0.00056 2.85344 R8 4.45416 0.00002 0.00000 0.00749 0.00751 4.46167 R9 2.05859 -0.00001 0.00000 -0.00044 -0.00044 2.05816 R10 2.64406 0.00015 0.00000 0.00041 0.00041 2.64447 R11 2.66858 -0.00009 0.00000 -0.00184 -0.00183 2.66675 R12 2.02861 -0.00002 0.00000 -0.00076 -0.00077 2.02785 R13 2.66629 -0.00005 0.00000 0.00137 0.00138 2.66766 R14 4.05940 -0.00007 0.00000 -0.01723 -0.01725 4.04215 R15 2.02766 0.00002 0.00000 0.00072 0.00072 2.02838 R16 2.74528 0.00005 0.00000 0.00082 0.00082 2.74609 R17 2.74630 0.00003 0.00000 -0.00054 -0.00054 2.74575 R18 2.05807 0.00001 0.00000 0.00041 0.00041 2.05848 R19 2.85377 -0.00007 0.00000 -0.00010 -0.00011 2.85366 R20 4.45810 0.00001 0.00000 0.00074 0.00074 4.45884 R21 2.09994 -0.00001 0.00000 0.00001 0.00001 2.09995 R22 2.08952 0.00001 0.00000 -0.00001 -0.00001 2.08951 R23 2.91512 0.00002 0.00000 -0.00009 -0.00010 2.91503 R24 4.39780 -0.00007 0.00000 -0.00052 -0.00051 4.39730 R25 2.10008 0.00001 0.00000 0.00005 0.00005 2.10012 R26 2.08926 0.00000 0.00000 0.00015 0.00015 2.08941 R27 2.07465 0.00001 0.00000 0.00000 0.00000 2.07465 R28 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 A1 2.09647 0.00001 0.00000 0.00063 0.00063 2.09710 A2 2.06074 -0.00002 0.00000 -0.00057 -0.00057 2.06017 A3 2.10978 0.00002 0.00000 0.00005 0.00005 2.10983 A4 2.05955 0.00000 0.00000 0.00078 0.00078 2.06033 A5 2.09719 0.00000 0.00000 -0.00022 -0.00022 2.09697 A6 2.11014 0.00001 0.00000 -0.00018 -0.00018 2.10996 A7 1.70541 0.00001 0.00000 -0.00397 -0.00396 1.70145 A8 2.09219 0.00000 0.00000 0.00223 0.00221 2.09440 A9 2.16893 0.00000 0.00000 -0.00540 -0.00540 2.16353 A10 2.09640 -0.00001 0.00000 0.00053 0.00052 2.09693 A11 1.66632 -0.00004 0.00000 -0.00461 -0.00461 1.66171 A12 1.71057 0.00001 0.00000 0.00140 0.00140 1.71197 A13 1.49504 -0.00002 0.00000 -0.00247 -0.00247 1.49257 A14 2.01619 0.00002 0.00000 0.00027 0.00026 2.01645 A15 1.38956 0.00001 0.00000 0.00090 0.00090 1.39046 A16 1.88569 -0.00001 0.00000 -0.00387 -0.00388 1.88181 A17 1.77903 -0.00008 0.00000 -0.00200 -0.00200 1.77703 A18 1.90550 0.00001 0.00000 0.00111 0.00110 1.90660 A19 2.29734 0.00000 0.00000 0.00286 0.00285 2.30018 A20 1.94628 0.00000 0.00000 0.00185 0.00182 1.94810 A21 1.90683 0.00001 0.00000 -0.00102 -0.00103 1.90580 A22 1.87938 0.00001 0.00000 0.00393 0.00394 1.88331 A23 2.30242 -0.00002 0.00000 -0.00381 -0.00386 2.29857 A24 1.78254 -0.00008 0.00000 -0.00381 -0.00381 1.77873 A25 1.94728 0.00001 0.00000 -0.00058 -0.00060 1.94669 A26 1.86976 -0.00003 0.00000 -0.00010 -0.00010 1.86966 A27 1.86992 -0.00004 0.00000 -0.00009 -0.00009 1.86982 A28 1.69967 -0.00001 0.00000 0.00361 0.00362 1.70329 A29 2.09740 -0.00002 0.00000 -0.00144 -0.00145 2.09595 A30 2.09551 0.00002 0.00000 -0.00060 -0.00061 2.09490 A31 2.16133 -0.00001 0.00000 0.00419 0.00418 2.16551 A32 1.71106 0.00004 0.00000 0.00213 0.00213 1.71319 A33 1.66078 -0.00003 0.00000 0.00122 0.00121 1.66199 A34 2.01636 -0.00001 0.00000 -0.00080 -0.00081 2.01555 A35 1.38728 0.00003 0.00000 0.00287 0.00287 1.39016 A36 1.49419 -0.00002 0.00000 -0.00044 -0.00043 1.49376 A37 1.87929 -0.00002 0.00000 -0.00038 -0.00039 1.87890 A38 1.93868 0.00003 0.00000 0.00019 0.00018 1.93885 A39 1.96886 0.00002 0.00000 0.00006 0.00006 1.96892 A40 1.83857 -0.00001 0.00000 -0.00008 -0.00008 1.83850 A41 1.90605 0.00000 0.00000 0.00022 0.00022 1.90627 A42 1.92689 -0.00002 0.00000 -0.00002 -0.00002 1.92687 A43 1.69981 -0.00001 0.00000 -0.00002 -0.00003 1.69979 A44 1.96855 0.00002 0.00000 0.00038 0.00037 1.96892 A45 1.87815 -0.00001 0.00000 0.00036 0.00036 1.87851 A46 1.93946 0.00000 0.00000 -0.00036 -0.00036 1.93910 A47 1.90578 -0.00001 0.00000 0.00013 0.00013 1.90591 A48 1.92748 -0.00001 0.00000 -0.00024 -0.00024 1.92725 A49 1.83888 0.00000 0.00000 -0.00028 -0.00028 1.83860 A50 1.85861 0.00005 0.00000 0.00014 0.00013 1.85875 A51 1.89788 -0.00001 0.00000 -0.00055 -0.00055 1.89732 A52 1.88620 -0.00001 0.00000 -0.00016 -0.00016 1.88604 A53 1.89690 -0.00001 0.00000 0.00062 0.00062 1.89752 A54 1.88619 -0.00002 0.00000 -0.00003 -0.00003 1.88616 A55 2.03078 0.00000 0.00000 0.00000 0.00000 2.03078 A56 1.77915 -0.00004 0.00000 -0.00425 -0.00428 1.77487 A57 0.96226 0.00000 0.00000 0.00001 0.00000 0.96226 D1 -2.95061 -0.00002 0.00000 -0.00313 -0.00313 -2.95374 D2 -0.00030 0.00000 0.00000 -0.00092 -0.00092 -0.00122 D3 0.00033 0.00001 0.00000 -0.00252 -0.00251 -0.00218 D4 2.95064 0.00003 0.00000 -0.00031 -0.00031 2.95034 D5 -1.13475 -0.00001 0.00000 -0.00169 -0.00168 -1.13643 D6 -2.94628 -0.00004 0.00000 -0.00610 -0.00609 -2.95237 D7 0.61674 -0.00003 0.00000 0.00182 0.00181 0.61855 D8 -1.23947 -0.00002 0.00000 -0.00038 -0.00038 -1.23985 D9 1.81467 0.00002 0.00000 -0.00100 -0.00100 1.81368 D10 0.00315 -0.00001 0.00000 -0.00541 -0.00541 -0.00226 D11 -2.71702 -0.00001 0.00000 0.00250 0.00250 -2.71452 D12 1.70996 0.00001 0.00000 0.00031 0.00031 1.71026 D13 1.13750 0.00001 0.00000 -0.00158 -0.00159 1.13591 D14 -0.62323 0.00005 0.00000 0.00573 0.00573 -0.61750 D15 1.23740 0.00002 0.00000 -0.00023 -0.00023 1.23717 D16 2.95178 0.00002 0.00000 -0.00228 -0.00228 2.94950 D17 -1.81133 -0.00002 0.00000 -0.00381 -0.00381 -1.81514 D18 2.71113 0.00003 0.00000 0.00350 0.00351 2.71464 D19 -1.71143 -0.00001 0.00000 -0.00245 -0.00245 -1.71388 D20 0.00295 0.00000 0.00000 -0.00450 -0.00450 -0.00155 D21 -0.99429 -0.00001 0.00000 -0.00329 -0.00329 -0.99758 D22 1.01208 -0.00003 0.00000 -0.00445 -0.00445 1.00763 D23 1.12091 -0.00001 0.00000 -0.00276 -0.00275 1.11816 D24 3.12729 -0.00004 0.00000 -0.00392 -0.00392 3.12337 D25 -3.12412 0.00000 0.00000 -0.00319 -0.00319 -3.12730 D26 -1.11774 -0.00003 0.00000 -0.00435 -0.00435 -1.12209 D27 0.59935 -0.00004 0.00000 -0.00836 -0.00836 0.59099 D28 -1.50371 -0.00003 0.00000 -0.00899 -0.00900 -1.51271 D29 2.77463 -0.00003 0.00000 -0.00867 -0.00867 2.76596 D30 -1.18355 -0.00002 0.00000 -0.00139 -0.00139 -1.18494 D31 2.99657 -0.00001 0.00000 -0.00202 -0.00202 2.99455 D32 0.99173 -0.00001 0.00000 -0.00170 -0.00170 0.99003 D33 -1.62456 -0.00002 0.00000 -0.00098 -0.00097 -1.62553 D34 2.55557 -0.00001 0.00000 -0.00162 -0.00161 2.55396 D35 0.55072 -0.00001 0.00000 -0.00129 -0.00129 0.54944 D36 -2.95655 -0.00002 0.00000 -0.00068 -0.00067 -2.95723 D37 1.22357 -0.00001 0.00000 -0.00131 -0.00131 1.22226 D38 -0.78127 0.00000 0.00000 -0.00098 -0.00098 -0.78226 D39 1.91698 -0.00009 0.00000 0.00108 0.00108 1.91806 D40 -0.00605 -0.00001 0.00000 0.00405 0.00406 -0.00199 D41 -1.80368 -0.00007 0.00000 -0.01021 -0.01019 -1.81387 D42 -0.00445 0.00000 0.00000 0.00477 0.00478 0.00033 D43 -1.92747 0.00008 0.00000 0.00774 0.00775 -1.91972 D44 2.55808 0.00002 0.00000 -0.00652 -0.00650 2.55158 D45 -2.55170 -0.00003 0.00000 -0.00747 -0.00749 -2.55919 D46 1.80845 0.00005 0.00000 -0.00451 -0.00451 1.80394 D47 0.01082 -0.00002 0.00000 -0.01877 -0.01876 -0.00794 D48 -1.89157 0.00005 0.00000 0.00106 0.00107 -1.89050 D49 0.10019 0.00000 0.00000 -0.00383 -0.00383 0.09636 D50 2.77513 0.00003 0.00000 0.00621 0.00622 2.78135 D51 -0.09311 0.00000 0.00000 -0.00379 -0.00379 -0.09690 D52 1.89372 -0.00002 0.00000 -0.00157 -0.00157 1.89215 D53 -2.78148 -0.00001 0.00000 0.00617 0.00619 -2.77528 D54 1.00433 0.00002 0.00000 -0.00334 -0.00335 1.00097 D55 3.13388 0.00001 0.00000 -0.00342 -0.00344 3.13044 D56 -1.11203 0.00000 0.00000 -0.00363 -0.00365 -1.11568 D57 -1.00269 0.00004 0.00000 -0.00199 -0.00199 -1.00469 D58 1.12685 0.00003 0.00000 -0.00207 -0.00207 1.12478 D59 -3.11905 0.00002 0.00000 -0.00228 -0.00229 -3.12134 D60 1.20976 0.00005 0.00000 0.01570 0.01566 1.22542 D61 -2.52085 0.00007 0.00000 0.00407 0.00405 -2.51680 D62 -0.15419 -0.00001 0.00000 0.00144 0.00144 -0.15275 D63 1.88701 0.00001 0.00000 0.00196 0.00196 1.88896 D64 -2.17711 -0.00001 0.00000 0.00148 0.00148 -2.17562 D65 0.15157 0.00001 0.00000 0.00139 0.00139 0.15296 D66 -1.89028 -0.00001 0.00000 0.00165 0.00166 -1.88862 D67 2.17449 0.00001 0.00000 0.00126 0.00126 2.17576 D68 1.52384 0.00001 0.00000 -0.00467 -0.00467 1.51918 D69 -2.75462 0.00001 0.00000 -0.00489 -0.00489 -2.75951 D70 -0.58051 0.00002 0.00000 -0.00472 -0.00472 -0.58523 D71 -2.98583 -0.00001 0.00000 0.00019 0.00019 -2.98564 D72 -0.98112 -0.00001 0.00000 -0.00003 -0.00002 -0.98114 D73 1.19300 0.00000 0.00000 0.00013 0.00014 1.19314 D74 -1.21505 0.00002 0.00000 0.00304 0.00304 -1.21201 D75 0.78967 0.00002 0.00000 0.00283 0.00282 0.79249 D76 2.96378 0.00003 0.00000 0.00299 0.00299 2.96677 D77 -2.54402 0.00000 0.00000 -0.00012 -0.00013 -2.54415 D78 -0.53930 -0.00001 0.00000 -0.00034 -0.00035 -0.53964 D79 1.63482 0.00001 0.00000 -0.00018 -0.00019 1.63463 D80 2.43844 0.00002 0.00000 0.00057 0.00057 2.43901 D81 -1.76072 0.00001 0.00000 0.00141 0.00143 -1.75929 D82 0.28117 0.00000 0.00000 0.00017 0.00018 0.28135 D83 0.55083 0.00001 0.00000 0.00050 0.00051 0.55134 D84 2.58076 0.00000 0.00000 0.00009 0.00010 2.58085 D85 -1.64681 -0.00001 0.00000 0.00029 0.00031 -1.64650 D86 -0.01172 0.00001 0.00000 0.00755 0.00755 -0.00417 D87 2.07544 0.00000 0.00000 0.00833 0.00833 2.08377 D88 -2.19353 -0.00001 0.00000 0.00793 0.00793 -2.18560 D89 -2.10070 0.00002 0.00000 0.00785 0.00785 -2.09285 D90 -0.01354 0.00001 0.00000 0.00863 0.00863 -0.00491 D91 2.00068 0.00001 0.00000 0.00823 0.00823 2.00890 D92 2.16883 0.00004 0.00000 0.00783 0.00782 2.17665 D93 -2.02720 0.00003 0.00000 0.00861 0.00860 -2.01860 D94 -0.01299 0.00003 0.00000 0.00821 0.00820 -0.00479 D95 0.45293 -0.00002 0.00000 -0.00887 -0.00885 0.44407 D96 -0.39091 0.00001 0.00000 -0.00022 -0.00023 -0.39113 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.013180 0.001800 NO RMS Displacement 0.003794 0.001200 NO Predicted change in Energy=-3.943518D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606435 -0.735565 1.432937 2 6 0 0.586871 0.671716 1.471328 3 6 0 0.971849 1.361297 0.329603 4 6 0 -0.630145 0.714067 -0.941265 5 6 0 -0.610567 -0.684752 -0.976307 6 1 0 0.115526 1.188181 2.302319 7 1 0 0.151296 -1.309552 2.234657 8 8 0 -1.763666 1.145346 -0.219760 9 8 0 -1.732023 -1.182256 -0.278004 10 6 0 1.007132 -1.350858 0.254435 11 1 0 0.869063 -2.423477 0.124058 12 6 0 2.090426 -0.727494 -0.593073 13 1 0 3.068338 -1.093257 -0.212576 14 1 0 2.031807 -1.083075 -1.638419 15 6 0 2.072364 0.814299 -0.547714 16 6 0 -2.403156 -0.041763 0.322024 17 1 0 -2.238023 -0.066568 1.407110 18 1 0 -3.448253 -0.047568 -0.011859 19 1 0 -0.275018 -1.375578 -1.726172 20 1 0 -0.309350 1.451763 -1.651487 21 1 0 3.039983 1.179342 -0.140859 22 1 0 2.009675 1.229673 -1.570472 23 1 0 0.802139 2.434571 0.255562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407940 0.000000 3 C 2.397436 1.388260 0.000000 4 C 3.044239 2.702504 2.144854 0.000000 5 C 2.699654 3.043810 2.897543 1.399394 0.000000 6 H 2.167398 1.086025 2.157514 3.361792 3.845059 7 H 1.085987 2.167445 3.381711 3.846058 3.358735 8 O 3.447696 2.934132 2.798478 1.411184 2.291562 9 O 2.931763 3.445961 3.761619 2.291308 1.411667 10 C 1.388528 2.397551 2.713426 2.893837 2.139013 11 H 2.152019 3.387475 3.791744 3.636855 2.534418 12 C 2.511377 2.912082 2.542753 3.098523 2.728380 13 H 2.982721 3.479704 3.273233 4.180452 3.779484 14 H 3.403774 3.851968 3.312337 3.286598 2.753033 15 C 2.911015 2.510687 1.509975 2.732853 3.103057 16 C 3.282244 3.281800 3.655037 2.304505 2.304881 17 H 2.922185 2.920482 3.674656 2.951191 2.951516 18 H 4.359044 4.358835 4.651752 3.063595 3.064087 19 H 3.341638 3.893363 3.642990 2.260268 1.073374 20 H 3.890596 3.341207 2.361012 1.073090 2.260817 21 H 3.473594 2.979025 2.128760 3.785098 4.183220 22 H 3.853791 3.404150 2.169030 2.762318 3.299048 23 H 3.387370 2.152228 1.089129 2.538497 3.639150 6 7 8 9 10 6 H 0.000000 7 H 2.498905 0.000000 8 O 3.145486 3.964564 0.000000 9 O 3.961121 3.142700 2.328546 0.000000 10 C 3.381643 2.157647 3.759417 2.795512 0.000000 11 H 4.284473 2.492117 4.448142 2.909971 1.089299 12 C 3.994164 3.477798 4.301270 3.862279 1.510093 13 H 4.499862 3.813773 5.325378 4.801632 2.129091 14 H 4.935601 4.311419 4.624291 4.003371 2.169001 15 C 3.477311 3.992848 3.864230 4.304921 2.542847 16 C 3.431921 3.433756 1.453170 1.452990 3.653541 17 H 2.813358 2.817568 2.083376 2.083364 3.675472 18 H 4.425270 4.426759 2.074632 2.074559 4.649724 19 H 4.791047 3.984253 3.292477 2.063354 2.359518 20 H 3.985296 4.789486 2.063679 3.293708 3.635981 21 H 3.810728 4.492458 4.804417 5.326161 3.269656 22 H 4.311384 4.937635 4.008695 4.635535 3.315799 23 H 2.492818 4.284725 2.910565 4.448383 3.790976 11 12 13 14 15 11 H 0.000000 12 C 2.209608 0.000000 13 H 2.592223 1.111248 0.000000 14 H 2.500996 1.105722 1.762819 0.000000 15 C 3.518865 1.542566 2.177855 2.188906 0.000000 16 C 4.052057 4.636800 5.597203 4.959492 4.638919 17 H 4.105512 4.813838 5.642246 5.342283 4.814219 18 H 4.929770 5.610444 6.603008 5.809391 5.613125 19 H 2.414615 2.701713 3.680857 2.326950 3.419727 20 H 4.422523 3.410034 4.467255 3.450593 2.701340 21 H 4.214662 2.177654 2.273906 2.894414 1.111338 22 H 4.185443 2.189140 2.891479 2.313851 1.105667 23 H 4.860288 3.518312 4.219050 4.180081 2.209978 16 17 18 19 20 16 C 0.000000 17 H 1.097859 0.000000 18 H 1.097151 1.865071 0.000000 19 H 3.240856 3.922290 3.843423 0.000000 20 H 3.241819 3.921750 3.845658 2.828536 0.000000 21 H 5.597599 5.639667 6.604479 4.475495 3.684324 22 H 4.967008 5.346884 5.818040 3.468630 2.331044 23 H 4.050995 4.101749 4.929336 4.427728 2.416228 21 22 23 21 H 0.000000 22 H 1.762913 0.000000 23 H 2.596285 2.498864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598997 -0.702573 1.453152 2 6 0 0.599501 0.705366 1.452043 3 6 0 0.991810 1.357087 0.290742 4 6 0 -0.621906 0.697360 -0.958689 5 6 0 -0.622268 -0.702028 -0.954470 6 1 0 0.137301 1.251608 2.269013 7 1 0 0.137455 -1.247296 2.271458 8 8 0 -1.747655 1.164825 -0.247629 9 8 0 -1.749193 -1.163709 -0.240540 10 6 0 0.988415 -1.356336 0.291706 11 1 0 0.834851 -2.430113 0.191740 12 6 0 2.078652 -0.772499 -0.574838 13 1 0 3.052076 -1.141346 -0.185904 14 1 0 2.012771 -1.156395 -1.609684 15 6 0 2.082583 0.770061 -0.572762 16 6 0 -2.402788 0.002620 0.328379 17 1 0 -2.235723 0.005915 1.413447 18 1 0 -3.448568 0.002348 -0.003410 19 1 0 -0.298155 -1.418332 -1.685216 20 1 0 -0.292176 1.410193 -1.689898 21 1 0 3.056148 1.132543 -0.177985 22 1 0 2.023629 1.157429 -1.606672 23 1 0 0.837201 2.430172 0.186883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530212 1.0820119 0.9948496 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1690773905 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002812 0.000303 0.001232 Ang= 0.35 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) = -0.615271755385E-02 A.U. after 13 cycles NFock= 12 Conv=0.39D-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 0.000040167 0.000046127 -0.000005095 2 6 0.000033307 -0.000015519 -0.000008955 3 6 -0.000066062 -0.000048018 -0.000057937 4 6 0.000098634 0.000023332 0.000100270 5 6 -0.000057616 -0.000028058 0.000000275 6 1 -0.000008169 -0.000001298 -0.000002797 7 1 -0.000002574 -0.000000716 -0.000001765 8 8 -0.000032526 -0.000016335 -0.000003791 9 8 -0.000067757 0.000002786 -0.000008546 10 6 -0.000052062 -0.000017827 -0.000004320 11 1 -0.000034539 -0.000002352 -0.000021166 12 6 0.000085876 0.000031292 -0.000015108 13 1 0.000011610 0.000019555 0.000006819 14 1 0.000018725 -0.000019904 0.000001844 15 6 0.000029276 0.000003200 0.000018712 16 6 -0.000023039 -0.000003828 -0.000011374 17 1 -0.000003876 -0.000000753 -0.000002504 18 1 -0.000000497 0.000001415 -0.000000690 19 1 0.000039154 0.000002488 0.000030643 20 1 -0.000010209 0.000015232 -0.000006489 21 1 0.000000305 0.000007533 -0.000013612 22 1 -0.000012859 -0.000008361 -0.000001415 23 1 0.000014730 0.000010008 0.000007001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100270 RMS 0.000030919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055458 RMS 0.000014298 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 --- -0.07657 0.00080 0.00173 0.00317 0.00502 Eigenvalues --- 0.00758 0.00862 0.01114 0.01168 0.01338 Eigenvalues --- 0.01388 0.01595 0.01770 0.01860 0.02111 Eigenvalues --- 0.02370 0.02442 0.02638 0.02714 0.02882 Eigenvalues --- 0.03466 0.04199 0.04945 0.05022 0.05184 Eigenvalues --- 0.05281 0.05680 0.05875 0.06561 0.06832 Eigenvalues --- 0.07117 0.07560 0.08541 0.08926 0.09897 Eigenvalues --- 0.10225 0.10430 0.10663 0.12479 0.19369 Eigenvalues --- 0.21247 0.22107 0.22906 0.23621 0.23962 Eigenvalues --- 0.24838 0.25113 0.25154 0.26285 0.26620 Eigenvalues --- 0.26876 0.27606 0.28105 0.29851 0.30619 Eigenvalues --- 0.32149 0.32527 0.35494 0.36436 0.42208 Eigenvalues --- 0.54617 0.55628 0.62144 Eigenvectors required to have negative eigenvalues: R6 R14 D45 D46 D44 1 0.50862 0.47722 -0.21241 -0.19827 0.19662 D50 D41 D53 R20 D60 1 0.17675 0.17654 -0.15455 0.15360 -0.13942 RFO step: Lambda0=7.297724092D-09 Lambda=-2.20194288D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00229474 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66062 -0.00003 0.00000 0.00000 0.00000 2.66062 R2 2.05222 0.00000 0.00000 0.00005 0.00005 2.05226 R3 2.62394 -0.00001 0.00000 -0.00028 -0.00028 2.62366 R4 2.62343 -0.00003 0.00000 0.00012 0.00012 2.62355 R5 2.05229 0.00000 0.00000 0.00000 0.00000 2.05228 R6 4.05319 0.00000 0.00000 -0.00408 -0.00408 4.04911 R7 2.85344 0.00002 0.00000 0.00021 0.00021 2.85365 R8 4.46167 -0.00003 0.00000 -0.00296 -0.00296 4.45871 R9 2.05816 0.00001 0.00000 0.00016 0.00016 2.05832 R10 2.64447 0.00002 0.00000 -0.00005 -0.00005 2.64442 R11 2.66675 0.00003 0.00000 0.00042 0.00042 2.66717 R12 2.02785 0.00002 0.00000 0.00025 0.00024 2.02809 R13 2.66766 0.00006 0.00000 -0.00030 -0.00030 2.66737 R14 4.04215 0.00001 0.00000 0.00443 0.00442 4.04657 R15 2.02838 0.00001 0.00000 -0.00022 -0.00022 2.02816 R16 2.74609 0.00000 0.00000 -0.00018 -0.00018 2.74592 R17 2.74575 -0.00001 0.00000 0.00009 0.00009 2.74584 R18 2.05848 0.00001 0.00000 -0.00012 -0.00012 2.05836 R19 2.85366 0.00005 0.00000 0.00009 0.00009 2.85375 R20 4.45884 -0.00002 0.00000 -0.00091 -0.00091 4.45793 R21 2.09995 0.00001 0.00000 0.00006 0.00006 2.10002 R22 2.08951 0.00000 0.00000 -0.00003 -0.00003 2.08948 R23 2.91503 -0.00001 0.00000 -0.00003 -0.00003 2.91500 R24 4.39730 0.00003 0.00000 0.00464 0.00465 4.40195 R25 2.10012 0.00000 0.00000 -0.00011 -0.00011 2.10001 R26 2.08941 0.00000 0.00000 0.00007 0.00007 2.08948 R27 2.07465 0.00000 0.00000 -0.00001 -0.00001 2.07465 R28 2.07331 0.00000 0.00000 0.00001 0.00001 2.07333 A1 2.09710 0.00000 0.00000 -0.00013 -0.00013 2.09697 A2 2.06017 0.00001 0.00000 0.00003 0.00003 2.06020 A3 2.10983 -0.00001 0.00000 0.00008 0.00008 2.10991 A4 2.06033 0.00001 0.00000 -0.00005 -0.00005 2.06028 A5 2.09697 0.00000 0.00000 -0.00003 -0.00003 2.09694 A6 2.10996 0.00000 0.00000 -0.00006 -0.00006 2.10990 A7 1.70145 0.00000 0.00000 0.00048 0.00048 1.70193 A8 2.09440 0.00000 0.00000 0.00025 0.00025 2.09465 A9 2.16353 0.00001 0.00000 0.00070 0.00070 2.16423 A10 2.09693 0.00000 0.00000 -0.00031 -0.00031 2.09662 A11 1.66171 0.00002 0.00000 0.00033 0.00033 1.66204 A12 1.71197 0.00000 0.00000 0.00039 0.00039 1.71235 A13 1.49257 0.00001 0.00000 0.00068 0.00068 1.49325 A14 2.01645 -0.00001 0.00000 -0.00043 -0.00043 2.01602 A15 1.39046 0.00000 0.00000 -0.00043 -0.00043 1.39003 A16 1.88181 0.00001 0.00000 0.00059 0.00059 1.88240 A17 1.77703 0.00005 0.00000 0.00200 0.00200 1.77903 A18 1.90660 -0.00002 0.00000 -0.00034 -0.00034 1.90626 A19 2.30018 0.00000 0.00000 -0.00048 -0.00048 2.29970 A20 1.94810 0.00000 0.00000 -0.00063 -0.00063 1.94747 A21 1.90580 -0.00001 0.00000 0.00032 0.00032 1.90612 A22 1.88331 -0.00001 0.00000 -0.00063 -0.00063 1.88268 A23 2.29857 0.00000 0.00000 0.00087 0.00086 2.29943 A24 1.77873 0.00005 0.00000 0.00034 0.00034 1.77907 A25 1.94669 0.00001 0.00000 0.00054 0.00054 1.94723 A26 1.86966 0.00003 0.00000 0.00013 0.00013 1.86979 A27 1.86982 0.00001 0.00000 -0.00003 -0.00003 1.86980 A28 1.70329 0.00000 0.00000 -0.00078 -0.00077 1.70252 A29 2.09595 0.00001 0.00000 0.00054 0.00054 2.09649 A30 2.09490 -0.00001 0.00000 -0.00053 -0.00053 2.09437 A31 2.16551 0.00001 0.00000 -0.00056 -0.00056 2.16495 A32 1.71319 -0.00002 0.00000 -0.00105 -0.00105 1.71214 A33 1.66199 0.00002 0.00000 0.00068 0.00068 1.66267 A34 2.01555 0.00000 0.00000 0.00047 0.00047 2.01601 A35 1.39016 -0.00001 0.00000 -0.00035 -0.00035 1.38980 A36 1.49376 0.00001 0.00000 -0.00001 -0.00001 1.49374 A37 1.87890 0.00002 0.00000 -0.00017 -0.00016 1.87874 A38 1.93885 -0.00002 0.00000 0.00007 0.00007 1.93892 A39 1.96892 -0.00001 0.00000 -0.00005 -0.00006 1.96886 A40 1.83850 0.00000 0.00000 0.00012 0.00012 1.83861 A41 1.90627 0.00000 0.00000 -0.00016 -0.00016 1.90611 A42 1.92687 0.00002 0.00000 0.00019 0.00019 1.92706 A43 1.69979 0.00000 0.00000 -0.00278 -0.00279 1.69700 A44 1.96892 0.00000 0.00000 -0.00001 -0.00002 1.96891 A45 1.87851 0.00000 0.00000 0.00033 0.00033 1.87884 A46 1.93910 0.00000 0.00000 -0.00024 -0.00024 1.93886 A47 1.90591 0.00000 0.00000 0.00020 0.00020 1.90611 A48 1.92725 0.00000 0.00000 -0.00018 -0.00018 1.92707 A49 1.83860 0.00000 0.00000 -0.00008 -0.00008 1.83852 A50 1.85875 -0.00001 0.00000 0.00000 0.00000 1.85875 A51 1.89732 0.00000 0.00000 0.00004 0.00004 1.89737 A52 1.88604 0.00000 0.00000 0.00007 0.00007 1.88611 A53 1.89752 0.00000 0.00000 -0.00007 -0.00007 1.89745 A54 1.88616 0.00000 0.00000 -0.00004 -0.00004 1.88611 A55 2.03078 0.00000 0.00000 0.00000 0.00000 2.03078 A56 1.77487 0.00002 0.00000 0.00395 0.00395 1.77882 A57 0.96226 0.00000 0.00000 -0.00038 -0.00039 0.96187 D1 -2.95374 0.00001 0.00000 0.00204 0.00204 -2.95170 D2 -0.00122 0.00000 0.00000 0.00120 0.00120 -0.00002 D3 -0.00218 0.00000 0.00000 0.00195 0.00195 -0.00023 D4 2.95034 -0.00001 0.00000 0.00111 0.00111 2.95145 D5 -1.13643 -0.00001 0.00000 -0.00003 -0.00003 -1.13646 D6 -2.95237 0.00001 0.00000 0.00156 0.00156 -2.95081 D7 0.61855 0.00001 0.00000 0.00017 0.00017 0.61872 D8 -1.23985 0.00001 0.00000 0.00110 0.00110 -1.23875 D9 1.81368 -0.00001 0.00000 -0.00014 -0.00014 1.81353 D10 -0.00226 0.00000 0.00000 0.00145 0.00145 -0.00081 D11 -2.71452 0.00001 0.00000 0.00006 0.00005 -2.71447 D12 1.71026 0.00000 0.00000 0.00099 0.00099 1.71125 D13 1.13591 0.00000 0.00000 0.00022 0.00022 1.13613 D14 -0.61750 -0.00002 0.00000 -0.00052 -0.00052 -0.61802 D15 1.23717 0.00000 0.00000 0.00125 0.00125 1.23841 D16 2.94950 0.00000 0.00000 0.00090 0.00090 2.95040 D17 -1.81514 0.00001 0.00000 0.00106 0.00106 -1.81407 D18 2.71464 -0.00001 0.00000 0.00032 0.00032 2.71496 D19 -1.71388 0.00001 0.00000 0.00209 0.00209 -1.71179 D20 -0.00155 0.00001 0.00000 0.00174 0.00174 0.00019 D21 -0.99758 0.00000 0.00000 -0.00190 -0.00190 -0.99948 D22 1.00763 0.00000 0.00000 -0.00116 -0.00116 1.00647 D23 1.11816 0.00000 0.00000 -0.00148 -0.00148 1.11668 D24 3.12337 0.00001 0.00000 -0.00074 -0.00074 3.12263 D25 -3.12730 0.00000 0.00000 -0.00179 -0.00179 -3.12909 D26 -1.12209 0.00000 0.00000 -0.00105 -0.00105 -1.12314 D27 0.59099 0.00001 0.00000 -0.00319 -0.00319 0.58779 D28 -1.51271 0.00000 0.00000 -0.00366 -0.00366 -1.51637 D29 2.76596 0.00000 0.00000 -0.00363 -0.00363 2.76232 D30 -1.18494 0.00000 0.00000 -0.00400 -0.00401 -1.18895 D31 2.99455 0.00000 0.00000 -0.00447 -0.00447 2.99008 D32 0.99003 0.00000 0.00000 -0.00444 -0.00444 0.98558 D33 -1.62553 -0.00001 0.00000 -0.00457 -0.00458 -1.63011 D34 2.55396 -0.00001 0.00000 -0.00504 -0.00504 2.54892 D35 0.54944 -0.00001 0.00000 -0.00501 -0.00501 0.54443 D36 -2.95723 -0.00001 0.00000 -0.00452 -0.00453 -2.96175 D37 1.22226 -0.00001 0.00000 -0.00499 -0.00499 1.21727 D38 -0.78226 -0.00001 0.00000 -0.00496 -0.00496 -0.78722 D39 1.91806 0.00005 0.00000 0.00238 0.00238 1.92044 D40 -0.00199 0.00000 0.00000 0.00215 0.00215 0.00016 D41 -1.81387 0.00004 0.00000 0.00605 0.00605 -1.80782 D42 0.00033 0.00000 0.00000 -0.00006 -0.00006 0.00028 D43 -1.91972 -0.00005 0.00000 -0.00029 -0.00029 -1.92001 D44 2.55158 -0.00001 0.00000 0.00361 0.00361 2.55519 D45 -2.55919 0.00003 0.00000 0.00315 0.00315 -2.55604 D46 1.80394 -0.00001 0.00000 0.00292 0.00292 1.80686 D47 -0.00794 0.00002 0.00000 0.00682 0.00682 -0.00112 D48 -1.89050 -0.00002 0.00000 -0.00171 -0.00171 -1.89221 D49 0.09636 0.00000 0.00000 -0.00023 -0.00023 0.09613 D50 2.78135 -0.00002 0.00000 -0.00271 -0.00271 2.77864 D51 -0.09690 0.00000 0.00000 0.00033 0.00033 -0.09657 D52 1.89215 0.00001 0.00000 -0.00009 -0.00009 1.89206 D53 -2.77528 0.00001 0.00000 -0.00268 -0.00268 -2.77796 D54 1.00097 -0.00001 0.00000 -0.00173 -0.00173 0.99925 D55 3.13044 -0.00001 0.00000 -0.00162 -0.00162 3.12882 D56 -1.11568 0.00000 0.00000 -0.00118 -0.00118 -1.11686 D57 -1.00469 -0.00002 0.00000 -0.00200 -0.00200 -1.00668 D58 1.12478 -0.00001 0.00000 -0.00189 -0.00189 1.12289 D59 -3.12134 -0.00001 0.00000 -0.00145 -0.00145 -3.12279 D60 1.22542 -0.00003 0.00000 -0.00099 -0.00100 1.22443 D61 -2.51680 -0.00004 0.00000 0.00269 0.00268 -2.51411 D62 -0.15275 0.00000 0.00000 0.00042 0.00042 -0.15233 D63 1.88896 0.00000 0.00000 0.00036 0.00036 1.88932 D64 -2.17562 0.00000 0.00000 0.00044 0.00044 -2.17519 D65 0.15296 0.00000 0.00000 -0.00047 -0.00047 0.15249 D66 -1.88862 0.00000 0.00000 -0.00048 -0.00048 -1.88910 D67 2.17576 -0.00001 0.00000 -0.00041 -0.00041 2.17535 D68 1.51918 -0.00001 0.00000 -0.00416 -0.00416 1.51502 D69 -2.75951 -0.00001 0.00000 -0.00408 -0.00408 -2.76359 D70 -0.58523 -0.00001 0.00000 -0.00382 -0.00382 -0.58905 D71 -2.98564 0.00000 0.00000 -0.00477 -0.00477 -2.99041 D72 -0.98114 0.00000 0.00000 -0.00469 -0.00469 -0.98583 D73 1.19314 0.00000 0.00000 -0.00443 -0.00443 1.18871 D74 -1.21201 -0.00001 0.00000 -0.00552 -0.00552 -1.21753 D75 0.79249 -0.00001 0.00000 -0.00544 -0.00544 0.78705 D76 2.96677 -0.00001 0.00000 -0.00518 -0.00518 2.96159 D77 -2.54415 0.00000 0.00000 -0.00503 -0.00503 -2.54917 D78 -0.53964 0.00000 0.00000 -0.00494 -0.00495 -0.54459 D79 1.63463 0.00000 0.00000 -0.00468 -0.00469 1.62995 D80 2.43901 -0.00001 0.00000 0.00127 0.00127 2.44027 D81 -1.75929 0.00000 0.00000 0.00160 0.00159 -1.75770 D82 0.28135 0.00000 0.00000 0.00215 0.00214 0.28349 D83 0.55134 0.00000 0.00000 0.00408 0.00407 0.55541 D84 2.58085 0.00001 0.00000 0.00398 0.00398 2.58483 D85 -1.64650 0.00001 0.00000 0.00396 0.00396 -1.64255 D86 -0.00417 0.00001 0.00000 0.00490 0.00490 0.00073 D87 2.08377 0.00001 0.00000 0.00544 0.00544 2.08922 D88 -2.18560 0.00001 0.00000 0.00537 0.00537 -2.18023 D89 -2.09285 0.00000 0.00000 0.00525 0.00525 -2.08760 D90 -0.00491 0.00000 0.00000 0.00579 0.00579 0.00089 D91 2.00890 0.00000 0.00000 0.00572 0.00572 2.01462 D92 2.17665 -0.00001 0.00000 0.00510 0.00509 2.18174 D93 -2.01860 -0.00001 0.00000 0.00564 0.00564 -2.01296 D94 -0.00479 -0.00001 0.00000 0.00557 0.00556 0.00078 D95 0.44407 -0.00001 0.00000 -0.00380 -0.00380 0.44027 D96 -0.39113 -0.00001 0.00000 -0.00293 -0.00293 -0.39406 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.011054 0.001800 NO RMS Displacement 0.002295 0.001200 NO Predicted change in Energy=-1.097364D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606936 -0.735934 1.433002 2 6 0 0.588355 0.671361 1.471404 3 6 0 0.972190 1.360644 0.329036 4 6 0 -0.630307 0.715994 -0.938865 5 6 0 -0.611262 -0.682729 -0.976796 6 1 0 0.117841 1.188117 2.302683 7 1 0 0.150852 -1.309504 2.234515 8 8 0 -1.764461 1.145834 -0.217061 9 8 0 -1.733101 -1.181601 -0.280403 10 6 0 1.007763 -1.351471 0.254844 11 1 0 0.867907 -2.423653 0.123304 12 6 0 2.092201 -0.728400 -0.591502 13 1 0 3.069699 -1.091584 -0.207394 14 1 0 2.036912 -1.086675 -1.636092 15 6 0 2.071585 0.813450 -0.549750 16 6 0 -2.404724 -0.042264 0.321381 17 1 0 -2.240780 -0.069542 1.406584 18 1 0 -3.449461 -0.047228 -0.013660 19 1 0 -0.273111 -1.372765 -1.726053 20 1 0 -0.310880 1.454744 -1.648805 21 1 0 3.039654 1.181335 -0.146709 22 1 0 2.005183 1.226110 -1.573414 23 1 0 0.803707 2.434256 0.255815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407941 0.000000 3 C 2.397455 1.388325 0.000000 4 C 3.043784 2.701208 2.142695 0.000000 5 C 2.700734 3.044063 2.896186 1.399367 0.000000 6 H 2.167378 1.086022 2.157535 3.360098 3.845340 7 H 1.086011 2.167389 3.381588 3.844892 3.359492 8 O 3.447794 2.934584 2.798862 1.411408 2.291443 9 O 2.934305 3.448398 3.762051 2.291418 1.411510 10 C 1.388382 2.397451 2.713364 2.895277 2.141354 11 H 2.152164 3.387423 3.791320 3.637339 2.535543 12 C 2.510913 2.911437 2.542818 3.101448 2.731162 13 H 2.980367 3.476120 3.271197 4.182396 3.782673 14 H 3.403995 3.852991 3.314322 3.293903 2.758744 15 C 2.911544 2.511021 1.510085 2.731506 3.101384 16 C 3.284353 3.284864 3.656742 2.304720 2.304770 17 H 2.924768 2.925259 3.678277 2.951580 2.951581 18 H 4.361365 4.361850 4.653014 3.063681 3.063799 19 H 3.340608 3.891568 3.639463 2.260568 1.073258 20 H 3.890886 3.340362 2.359445 1.073219 2.260667 21 H 3.476999 2.981146 2.129059 3.783209 4.182460 22 H 3.852693 3.403830 2.168983 2.758382 3.293236 23 H 3.387417 2.152169 1.089215 2.536943 3.638277 6 7 8 9 10 6 H 0.000000 7 H 2.498769 0.000000 8 O 3.145467 3.963249 0.000000 9 O 3.964074 3.144909 2.328509 0.000000 10 C 3.381584 2.157581 3.760912 2.797799 0.000000 11 H 4.284527 2.492531 4.448197 2.910484 1.089237 12 C 3.993424 3.477484 4.304277 3.864597 1.510141 13 H 4.495663 3.811834 5.326842 4.804199 2.129034 14 H 4.936745 4.311435 4.631219 4.007481 2.169079 15 C 3.477623 3.993530 3.864765 4.304464 2.542827 16 C 3.435510 3.434669 1.453077 1.453035 3.655615 17 H 2.819183 2.818312 2.083325 2.083348 3.677347 18 H 4.429127 4.428305 2.074606 2.074571 4.651881 19 H 4.789746 3.983698 3.293103 2.063497 2.359035 20 H 3.983611 4.788992 2.063544 3.293259 3.638344 21 H 3.812684 4.496631 4.804762 5.327338 3.271839 22 H 4.311337 4.936416 4.007038 4.630736 3.313804 23 H 2.492578 4.284532 2.911895 4.449421 3.791223 11 12 13 14 15 11 H 0.000000 12 C 2.209916 0.000000 13 H 2.594544 1.111281 0.000000 14 H 2.499911 1.105705 1.762910 0.000000 15 C 3.518619 1.542552 2.177750 2.189021 0.000000 16 C 4.052205 4.639663 5.599106 4.964940 4.639876 17 H 4.105190 4.816759 5.643641 5.347063 4.816991 18 H 4.930094 5.613191 6.605124 5.814897 5.613386 19 H 2.413796 2.701316 3.682359 2.329409 3.414794 20 H 4.424011 3.414499 4.470993 3.459928 2.700985 21 H 4.217266 2.177750 2.273927 2.892684 1.111279 22 H 4.182466 2.189025 2.893253 2.313852 1.105705 23 H 4.860140 3.518601 4.216732 4.182949 2.209856 16 17 18 19 20 16 C 0.000000 17 H 1.097856 0.000000 18 H 1.097156 1.865074 0.000000 19 H 3.241295 3.922184 3.844286 0.000000 20 H 3.241427 3.922163 3.844516 2.828816 0.000000 21 H 5.599782 5.644502 6.605731 4.471260 3.682001 22 H 4.964504 5.346709 5.814409 3.459490 2.328542 23 H 4.053576 4.106358 4.931512 4.425013 2.414400 21 22 23 21 H 0.000000 22 H 1.762845 0.000000 23 H 2.594474 2.499847 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600150 -0.703304 1.452779 2 6 0 0.600778 0.704636 1.452298 3 6 0 0.991412 1.356808 0.290609 4 6 0 -0.622503 0.699316 -0.956038 5 6 0 -0.622551 -0.700051 -0.955324 6 1 0 0.139174 1.250523 2.269839 7 1 0 0.138091 -1.248245 2.270679 8 8 0 -1.749109 1.164360 -0.244306 9 8 0 -1.749519 -1.164148 -0.243343 10 6 0 0.989963 -1.356555 0.291351 11 1 0 0.835259 -2.429952 0.189758 12 6 0 2.080889 -0.771948 -0.573889 13 1 0 3.054211 -1.137690 -0.181687 14 1 0 2.018422 -1.158146 -1.608072 15 6 0 2.081319 0.770604 -0.574737 16 6 0 -2.404263 0.000431 0.327950 17 1 0 -2.238300 0.000898 1.413189 18 1 0 -3.449710 0.000473 -0.004903 19 1 0 -0.295469 -1.415065 -1.685840 20 1 0 -0.294641 1.413751 -1.686715 21 1 0 3.055189 1.136236 -0.183801 22 1 0 2.018262 1.155706 -1.609292 23 1 0 0.837372 2.430187 0.188047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534125 1.0813415 0.9941966 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1374353747 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000401 -0.000099 -0.000229 Ang= -0.05 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) = -0.615374714215E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 -0.000011290 -0.000003051 -0.000001574 2 6 0.000006407 0.000012069 -0.000011929 3 6 -0.000005744 -0.000007116 0.000013171 4 6 -0.000000510 -0.000013606 -0.000008121 5 6 -0.000000192 0.000020358 -0.000002875 6 1 0.000002385 0.000000000 0.000000342 7 1 0.000003659 -0.000000370 0.000001099 8 8 0.000014219 0.000005769 -0.000005879 9 8 0.000006195 -0.000004937 -0.000002991 10 6 0.000017195 -0.000005571 0.000012163 11 1 0.000003887 -0.000000862 0.000001015 12 6 -0.000021997 -0.000006440 -0.000005743 13 1 -0.000001143 0.000001485 -0.000000021 14 1 0.000004060 -0.000002049 0.000007807 15 6 -0.000008126 0.000004318 -0.000005033 16 6 0.000003426 -0.000000473 0.000004825 17 1 0.000001763 -0.000000608 0.000000334 18 1 -0.000000490 0.000000307 0.000001126 19 1 -0.000005276 0.000004036 -0.000005867 20 1 -0.000011578 -0.000000918 -0.000000772 21 1 -0.000001412 -0.000002108 0.000006364 22 1 0.000004571 0.000002439 0.000000493 23 1 -0.000000008 -0.000002671 0.000002066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021997 RMS 0.000006964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013220 RMS 0.000003219 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07671 0.00084 0.00188 0.00313 0.00498 Eigenvalues --- 0.00754 0.00862 0.01117 0.01172 0.01330 Eigenvalues --- 0.01393 0.01596 0.01769 0.01862 0.02113 Eigenvalues --- 0.02370 0.02444 0.02647 0.02717 0.02904 Eigenvalues --- 0.03475 0.04209 0.04949 0.05026 0.05187 Eigenvalues --- 0.05282 0.05680 0.05872 0.06561 0.06828 Eigenvalues --- 0.07118 0.07560 0.08541 0.08925 0.09897 Eigenvalues --- 0.10226 0.10430 0.10665 0.12479 0.19372 Eigenvalues --- 0.21251 0.22107 0.22907 0.23621 0.23963 Eigenvalues --- 0.24841 0.25113 0.25154 0.26286 0.26620 Eigenvalues --- 0.26876 0.27605 0.28106 0.29853 0.30621 Eigenvalues --- 0.32145 0.32530 0.35500 0.36441 0.42215 Eigenvalues --- 0.54615 0.55630 0.62142 Eigenvectors required to have negative eigenvalues: R6 R14 D45 D44 D46 1 0.50834 0.47649 -0.21300 0.19712 -0.19701 D50 D41 D53 R20 D60 1 0.17735 0.17534 -0.15460 0.15441 -0.13854 RFO step: Lambda0=2.083188483D-10 Lambda=-5.73808223D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029354 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66062 0.00000 0.00000 0.00000 0.00000 2.66062 R2 2.05226 0.00000 0.00000 0.00001 0.00001 2.05227 R3 2.62366 0.00000 0.00000 -0.00006 -0.00006 2.62360 R4 2.62355 -0.00001 0.00000 0.00006 0.00006 2.62361 R5 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R6 4.04911 0.00000 0.00000 -0.00128 -0.00128 4.04782 R7 2.85365 -0.00001 0.00000 0.00003 0.00003 2.85368 R8 4.45871 0.00000 0.00000 0.00003 0.00003 4.45874 R9 2.05832 0.00000 0.00000 0.00002 0.00002 2.05834 R10 2.64442 -0.00001 0.00000 -0.00001 -0.00001 2.64441 R11 2.66717 -0.00001 0.00000 0.00009 0.00009 2.66726 R12 2.02809 0.00000 0.00000 0.00003 0.00003 2.02812 R13 2.66737 -0.00001 0.00000 -0.00011 -0.00011 2.66725 R14 4.04657 0.00000 0.00000 0.00132 0.00132 4.04789 R15 2.02816 0.00000 0.00000 -0.00004 -0.00004 2.02812 R16 2.74592 0.00000 0.00000 -0.00003 -0.00003 2.74589 R17 2.74584 0.00000 0.00000 0.00006 0.00006 2.74590 R18 2.05836 0.00000 0.00000 -0.00003 -0.00003 2.05833 R19 2.85375 -0.00001 0.00000 -0.00008 -0.00008 2.85367 R20 4.45793 0.00000 0.00000 0.00076 0.00076 4.45869 R21 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R22 2.08948 0.00000 0.00000 -0.00002 -0.00002 2.08946 R23 2.91500 0.00000 0.00000 0.00001 0.00001 2.91502 R24 4.40195 0.00000 0.00000 -0.00036 -0.00036 4.40159 R25 2.10001 0.00000 0.00000 0.00001 0.00001 2.10003 R26 2.08948 0.00000 0.00000 -0.00002 -0.00002 2.08946 R27 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R28 2.07333 0.00000 0.00000 0.00000 0.00000 2.07332 A1 2.09697 0.00000 0.00000 -0.00001 -0.00001 2.09696 A2 2.06020 0.00000 0.00000 0.00005 0.00005 2.06025 A3 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A4 2.06028 0.00000 0.00000 -0.00003 -0.00003 2.06025 A5 2.09694 0.00000 0.00000 0.00003 0.00003 2.09697 A6 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A7 1.70193 0.00000 0.00000 0.00034 0.00034 1.70227 A8 2.09465 0.00000 0.00000 -0.00014 -0.00014 2.09452 A9 2.16423 0.00000 0.00000 0.00036 0.00036 2.16459 A10 2.09662 0.00000 0.00000 -0.00007 -0.00007 2.09654 A11 1.66204 0.00000 0.00000 0.00023 0.00023 1.66227 A12 1.71235 0.00000 0.00000 -0.00007 -0.00007 1.71229 A13 1.49325 0.00000 0.00000 0.00018 0.00018 1.49344 A14 2.01602 0.00000 0.00000 0.00000 0.00000 2.01602 A15 1.39003 0.00000 0.00000 -0.00005 -0.00005 1.38999 A16 1.88240 0.00000 0.00000 0.00013 0.00013 1.88253 A17 1.77903 -0.00001 0.00000 -0.00018 -0.00018 1.77885 A18 1.90626 0.00001 0.00000 -0.00006 -0.00006 1.90620 A19 2.29970 0.00000 0.00000 -0.00018 -0.00018 2.29952 A20 1.94747 -0.00001 0.00000 -0.00012 -0.00012 1.94735 A21 1.90612 0.00000 0.00000 0.00007 0.00007 1.90620 A22 1.88268 0.00000 0.00000 -0.00012 -0.00012 1.88256 A23 2.29943 0.00000 0.00000 0.00012 0.00012 2.29955 A24 1.77907 -0.00001 0.00000 -0.00024 -0.00024 1.77883 A25 1.94723 0.00000 0.00000 0.00012 0.00012 1.94735 A26 1.86979 0.00000 0.00000 -0.00002 -0.00002 1.86977 A27 1.86980 0.00000 0.00000 -0.00002 -0.00002 1.86978 A28 1.70252 0.00000 0.00000 -0.00029 -0.00029 1.70223 A29 2.09649 0.00000 0.00000 0.00006 0.00006 2.09655 A30 2.09437 0.00000 0.00000 0.00014 0.00014 2.09451 A31 2.16495 0.00000 0.00000 -0.00040 -0.00040 2.16455 A32 1.71214 0.00000 0.00000 0.00017 0.00017 1.71231 A33 1.66267 0.00000 0.00000 -0.00037 -0.00037 1.66230 A34 2.01601 0.00000 0.00000 0.00001 0.00001 2.01602 A35 1.38980 0.00000 0.00000 0.00018 0.00018 1.38998 A36 1.49374 0.00000 0.00000 -0.00025 -0.00025 1.49349 A37 1.87874 0.00000 0.00000 -0.00001 -0.00001 1.87873 A38 1.93892 0.00000 0.00000 0.00002 0.00002 1.93894 A39 1.96886 0.00000 0.00000 0.00003 0.00003 1.96889 A40 1.83861 0.00000 0.00000 -0.00006 -0.00006 1.83856 A41 1.90611 0.00000 0.00000 -0.00005 -0.00005 1.90606 A42 1.92706 0.00000 0.00000 0.00005 0.00005 1.92711 A43 1.69700 0.00000 0.00000 0.00018 0.00018 1.69717 A44 1.96891 0.00000 0.00000 -0.00001 -0.00001 1.96889 A45 1.87884 0.00000 0.00000 -0.00008 -0.00008 1.87876 A46 1.93886 0.00000 0.00000 0.00007 0.00007 1.93893 A47 1.90611 0.00000 0.00000 -0.00005 -0.00005 1.90607 A48 1.92707 0.00000 0.00000 0.00004 0.00004 1.92711 A49 1.83852 0.00000 0.00000 0.00002 0.00002 1.83854 A50 1.85875 0.00000 0.00000 -0.00001 -0.00001 1.85874 A51 1.89737 0.00000 0.00000 0.00005 0.00005 1.89742 A52 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A53 1.89745 0.00000 0.00000 -0.00004 -0.00004 1.89741 A54 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A55 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 A56 1.77882 0.00000 0.00000 0.00008 0.00008 1.77890 A57 0.96187 0.00000 0.00000 -0.00007 -0.00007 0.96181 D1 -2.95170 0.00000 0.00000 0.00005 0.00005 -2.95165 D2 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D3 -0.00023 0.00000 0.00000 0.00025 0.00025 0.00002 D4 2.95145 0.00000 0.00000 0.00026 0.00026 2.95171 D5 -1.13646 0.00000 0.00000 0.00019 0.00019 -1.13627 D6 -2.95081 0.00000 0.00000 0.00016 0.00016 -2.95065 D7 0.61872 0.00000 0.00000 -0.00039 -0.00039 0.61833 D8 -1.23875 0.00000 0.00000 0.00017 0.00017 -1.23858 D9 1.81353 0.00000 0.00000 0.00040 0.00040 1.81393 D10 -0.00081 0.00000 0.00000 0.00036 0.00036 -0.00045 D11 -2.71447 0.00000 0.00000 -0.00018 -0.00018 -2.71465 D12 1.71125 0.00000 0.00000 0.00038 0.00038 1.71163 D13 1.13613 0.00000 0.00000 0.00014 0.00014 1.13627 D14 -0.61802 0.00000 0.00000 -0.00031 -0.00031 -0.61833 D15 1.23841 0.00000 0.00000 0.00013 0.00013 1.23854 D16 2.95040 0.00000 0.00000 0.00025 0.00025 2.95065 D17 -1.81407 0.00000 0.00000 0.00013 0.00013 -1.81394 D18 2.71496 0.00000 0.00000 -0.00032 -0.00032 2.71465 D19 -1.71179 0.00000 0.00000 0.00012 0.00012 -1.71167 D20 0.00019 0.00000 0.00000 0.00025 0.00025 0.00044 D21 -0.99948 0.00000 0.00000 0.00017 0.00017 -0.99932 D22 1.00647 0.00000 0.00000 0.00007 0.00007 1.00654 D23 1.11668 0.00000 0.00000 0.00014 0.00014 1.11682 D24 3.12263 0.00000 0.00000 0.00004 0.00004 3.12267 D25 -3.12909 0.00000 0.00000 0.00017 0.00017 -3.12892 D26 -1.12314 0.00000 0.00000 0.00008 0.00008 -1.12306 D27 0.58779 0.00000 0.00000 0.00054 0.00054 0.58833 D28 -1.51637 0.00000 0.00000 0.00066 0.00066 -1.51571 D29 2.76232 0.00000 0.00000 0.00064 0.00064 2.76296 D30 -1.18895 0.00000 0.00000 0.00003 0.00002 -1.18892 D31 2.99008 0.00000 0.00000 0.00015 0.00015 2.99022 D32 0.98558 0.00000 0.00000 0.00013 0.00013 0.98571 D33 -1.63011 0.00000 0.00000 0.00002 0.00002 -1.63008 D34 2.54892 0.00000 0.00000 0.00014 0.00014 2.54906 D35 0.54443 0.00000 0.00000 0.00013 0.00013 0.54455 D36 -2.96175 0.00000 0.00000 -0.00002 -0.00002 -2.96177 D37 1.21727 0.00000 0.00000 0.00010 0.00010 1.21737 D38 -0.78722 0.00000 0.00000 0.00008 0.00008 -0.78714 D39 1.92044 -0.00001 0.00000 -0.00048 -0.00048 1.91996 D40 0.00016 0.00000 0.00000 -0.00018 -0.00018 -0.00002 D41 -1.80782 -0.00001 0.00000 0.00018 0.00018 -1.80764 D42 0.00028 0.00000 0.00000 -0.00031 -0.00031 -0.00003 D43 -1.92001 0.00001 0.00000 -0.00001 -0.00001 -1.92002 D44 2.55519 0.00000 0.00000 0.00036 0.00036 2.55555 D45 -2.55604 0.00000 0.00000 0.00047 0.00047 -2.55558 D46 1.80686 0.00001 0.00000 0.00077 0.00077 1.80762 D47 -0.00112 0.00000 0.00000 0.00113 0.00113 0.00001 D48 -1.89221 0.00000 0.00000 0.00033 0.00033 -1.89188 D49 0.09613 0.00000 0.00000 0.00037 0.00037 0.09650 D50 2.77864 0.00000 0.00000 -0.00026 -0.00026 2.77837 D51 -0.09657 0.00000 0.00000 0.00012 0.00012 -0.09644 D52 1.89206 0.00000 0.00000 -0.00010 -0.00010 1.89196 D53 -2.77796 0.00000 0.00000 -0.00040 -0.00040 -2.77836 D54 0.99925 0.00000 0.00000 0.00012 0.00012 0.99936 D55 3.12882 0.00000 0.00000 0.00014 0.00014 3.12897 D56 -1.11686 0.00000 0.00000 0.00011 0.00011 -1.11676 D57 -1.00668 0.00000 0.00000 0.00019 0.00019 -1.00649 D58 1.12289 0.00000 0.00000 0.00022 0.00022 1.12311 D59 -3.12279 0.00000 0.00000 0.00018 0.00018 -3.12262 D60 1.22443 0.00001 0.00000 -0.00042 -0.00042 1.22400 D61 -2.51411 0.00001 0.00000 0.00024 0.00024 -2.51387 D62 -0.15233 0.00000 0.00000 -0.00029 -0.00029 -0.15261 D63 1.88932 0.00000 0.00000 -0.00032 -0.00032 1.88901 D64 -2.17519 0.00000 0.00000 -0.00028 -0.00028 -2.17546 D65 0.15249 0.00000 0.00000 0.00010 0.00010 0.15259 D66 -1.88910 0.00000 0.00000 0.00007 0.00007 -1.88903 D67 2.17535 0.00000 0.00000 0.00010 0.00010 2.17545 D68 1.51502 0.00000 0.00000 0.00056 0.00056 1.51558 D69 -2.76359 0.00000 0.00000 0.00050 0.00050 -2.76309 D70 -0.58905 0.00000 0.00000 0.00061 0.00061 -0.58844 D71 -2.99041 0.00000 0.00000 0.00003 0.00003 -2.99038 D72 -0.98583 0.00000 0.00000 -0.00003 -0.00003 -0.98586 D73 1.18871 0.00000 0.00000 0.00007 0.00007 1.18878 D74 -1.21753 0.00000 0.00000 0.00003 0.00003 -1.21750 D75 0.78705 0.00000 0.00000 -0.00003 -0.00003 0.78702 D76 2.96159 0.00000 0.00000 0.00008 0.00008 2.96167 D77 -2.54917 0.00000 0.00000 -0.00004 -0.00004 -2.54921 D78 -0.54459 0.00000 0.00000 -0.00010 -0.00010 -0.54469 D79 1.62995 0.00000 0.00000 0.00001 0.00001 1.62996 D80 2.44027 0.00000 0.00000 -0.00008 -0.00008 2.44020 D81 -1.75770 0.00000 0.00000 0.00004 0.00004 -1.75765 D82 0.28349 0.00000 0.00000 0.00008 0.00008 0.28357 D83 0.55541 0.00000 0.00000 0.00026 0.00026 0.55567 D84 2.58483 0.00000 0.00000 0.00023 0.00023 2.58506 D85 -1.64255 0.00000 0.00000 0.00016 0.00016 -1.64238 D86 0.00073 0.00000 0.00000 -0.00066 -0.00066 0.00007 D87 2.08922 0.00000 0.00000 -0.00080 -0.00080 2.08842 D88 -2.18023 0.00000 0.00000 -0.00077 -0.00077 -2.18100 D89 -2.08760 0.00000 0.00000 -0.00064 -0.00064 -2.08824 D90 0.00089 0.00000 0.00000 -0.00078 -0.00078 0.00011 D91 2.01462 0.00000 0.00000 -0.00075 -0.00075 2.01387 D92 2.18174 0.00000 0.00000 -0.00057 -0.00057 2.18117 D93 -2.01296 0.00000 0.00000 -0.00071 -0.00071 -2.01367 D94 0.00078 0.00000 0.00000 -0.00068 -0.00068 0.00010 D95 0.44027 0.00000 0.00000 0.00022 0.00022 0.44049 D96 -0.39406 0.00000 0.00000 -0.00011 -0.00011 -0.39417 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001219 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-2.858602D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 -DE/DX = 0.0 ! ! R2 R(1,7) 1.086 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3883 -DE/DX = 0.0 ! ! R5 R(2,6) 1.086 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1427 -DE/DX = 0.0 ! ! R7 R(3,15) 1.5101 -DE/DX = 0.0 ! ! R8 R(3,20) 2.3594 -DE/DX = 0.0 ! ! R9 R(3,23) 1.0892 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3994 -DE/DX = 0.0 ! ! R11 R(4,8) 1.4114 -DE/DX = 0.0 ! ! R12 R(4,20) 1.0732 -DE/DX = 0.0 ! ! R13 R(5,9) 1.4115 -DE/DX = 0.0 ! ! R14 R(5,10) 2.1414 -DE/DX = 0.0 ! ! R15 R(5,19) 1.0733 -DE/DX = 0.0 ! ! R16 R(8,16) 1.4531 -DE/DX = 0.0 ! ! R17 R(9,16) 1.453 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0892 -DE/DX = 0.0 ! ! R19 R(10,12) 1.5101 -DE/DX = 0.0 ! ! R20 R(10,19) 2.359 -DE/DX = 0.0 ! ! R21 R(12,13) 1.1113 -DE/DX = 0.0 ! ! R22 R(12,14) 1.1057 -DE/DX = 0.0 ! ! R23 R(12,15) 1.5426 -DE/DX = 0.0 ! ! R24 R(14,19) 2.3294 -DE/DX = 0.0 ! ! R25 R(15,21) 1.1113 -DE/DX = 0.0 ! ! R26 R(15,22) 1.1057 -DE/DX = 0.0 ! ! R27 R(16,17) 1.0979 -DE/DX = 0.0 ! ! R28 R(16,18) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.1476 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.0408 -DE/DX = 0.0 ! ! A3 A(7,1,10) 120.8889 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0451 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.1457 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.8886 -DE/DX = 0.0 ! ! A7 A(2,3,4) 97.5133 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.0148 -DE/DX = 0.0 ! ! A9 A(2,3,20) 124.0013 -DE/DX = 0.0 ! ! A10 A(2,3,23) 120.1273 -DE/DX = 0.0 ! ! A11 A(4,3,15) 95.2277 -DE/DX = 0.0 ! ! A12 A(4,3,23) 98.1107 -DE/DX = 0.0 ! ! A13 A(15,3,20) 85.5571 -DE/DX = 0.0 ! ! A14 A(15,3,23) 115.5097 -DE/DX = 0.0 ! ! A15 A(20,3,23) 79.6431 -DE/DX = 0.0 ! ! A16 A(3,4,5) 107.8534 -DE/DX = 0.0 ! ! A17 A(3,4,8) 101.931 -DE/DX = 0.0 ! ! A18 A(5,4,8) 109.2205 -DE/DX = 0.0 ! ! A19 A(5,4,20) 131.7631 -DE/DX = 0.0 ! ! A20 A(8,4,20) 111.5819 -DE/DX = 0.0 ! ! A21 A(4,5,9) 109.2129 -DE/DX = 0.0 ! ! A22 A(4,5,10) 107.8698 -DE/DX = 0.0 ! ! A23 A(4,5,19) 131.7476 -DE/DX = 0.0 ! ! A24 A(9,5,10) 101.933 -DE/DX = 0.0 ! ! A25 A(9,5,19) 111.5679 -DE/DX = 0.0 ! ! A26 A(4,8,16) 107.1313 -DE/DX = 0.0 ! ! A27 A(5,9,16) 107.1315 -DE/DX = 0.0 ! ! A28 A(1,10,5) 97.5471 -DE/DX = 0.0 ! ! A29 A(1,10,11) 120.1202 -DE/DX = 0.0 ! ! A30 A(1,10,12) 119.9985 -DE/DX = 0.0 ! ! A31 A(1,10,19) 124.0425 -DE/DX = 0.0 ! ! A32 A(5,10,11) 98.0982 -DE/DX = 0.0 ! ! A33 A(5,10,12) 95.2637 -DE/DX = 0.0 ! ! A34 A(11,10,12) 115.5091 -DE/DX = 0.0 ! ! A35 A(11,10,19) 79.6298 -DE/DX = 0.0 ! ! A36 A(12,10,19) 85.5852 -DE/DX = 0.0 ! ! A37 A(10,12,13) 107.6438 -DE/DX = 0.0 ! ! A38 A(10,12,14) 111.0921 -DE/DX = 0.0 ! ! A39 A(10,12,15) 112.8075 -DE/DX = 0.0 ! ! A40 A(13,12,14) 105.3448 -DE/DX = 0.0 ! ! A41 A(13,12,15) 109.2122 -DE/DX = 0.0 ! ! A42 A(14,12,15) 110.4126 -DE/DX = 0.0 ! ! A43 A(12,14,19) 97.2309 -DE/DX = 0.0 ! ! A44 A(3,15,12) 112.81 -DE/DX = 0.0 ! ! A45 A(3,15,21) 107.6496 -DE/DX = 0.0 ! ! A46 A(3,15,22) 111.0884 -DE/DX = 0.0 ! ! A47 A(12,15,21) 109.2123 -DE/DX = 0.0 ! ! A48 A(12,15,22) 110.413 -DE/DX = 0.0 ! ! A49 A(21,15,22) 105.3394 -DE/DX = 0.0 ! ! A50 A(8,16,9) 106.4984 -DE/DX = 0.0 ! ! A51 A(8,16,17) 108.7112 -DE/DX = 0.0 ! ! A52 A(8,16,18) 108.0662 -DE/DX = 0.0 ! ! A53 A(9,16,17) 108.716 -DE/DX = 0.0 ! ! A54 A(9,16,18) 108.0663 -DE/DX = 0.0 ! ! A55 A(17,16,18) 116.3553 -DE/DX = 0.0 ! ! A56 A(5,19,14) 101.9187 -DE/DX = 0.0 ! ! A57 A(10,19,14) 55.1113 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -169.1201 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -0.0013 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -0.0133 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) 169.1055 -DE/DX = 0.0 ! ! D5 D(2,1,10,5) -65.1146 -DE/DX = 0.0 ! ! D6 D(2,1,10,11) -169.0689 -DE/DX = 0.0 ! ! D7 D(2,1,10,12) 35.45 -DE/DX = 0.0 ! ! D8 D(2,1,10,19) -70.975 -DE/DX = 0.0 ! ! D9 D(7,1,10,5) 103.9078 -DE/DX = 0.0 ! ! D10 D(7,1,10,11) -0.0465 -DE/DX = 0.0 ! ! D11 D(7,1,10,12) -155.5276 -DE/DX = 0.0 ! ! D12 D(7,1,10,19) 98.0474 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 65.0956 -DE/DX = 0.0 ! ! D14 D(1,2,3,15) -35.4097 -DE/DX = 0.0 ! ! D15 D(1,2,3,20) 70.9558 -DE/DX = 0.0 ! ! D16 D(1,2,3,23) 169.0453 -DE/DX = 0.0 ! ! D17 D(6,2,3,4) -103.9387 -DE/DX = 0.0 ! ! D18 D(6,2,3,15) 155.556 -DE/DX = 0.0 ! ! D19 D(6,2,3,20) -98.0785 -DE/DX = 0.0 ! ! D20 D(6,2,3,23) 0.011 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -57.2662 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) 57.6666 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) 63.9809 -DE/DX = 0.0 ! ! D24 D(15,3,4,8) 178.9136 -DE/DX = 0.0 ! ! D25 D(23,3,4,5) -179.2837 -DE/DX = 0.0 ! ! D26 D(23,3,4,8) -64.351 -DE/DX = 0.0 ! ! D27 D(2,3,15,12) 33.6781 -DE/DX = 0.0 ! ! D28 D(2,3,15,21) -86.8815 -DE/DX = 0.0 ! ! D29 D(2,3,15,22) 158.2695 -DE/DX = 0.0 ! ! D30 D(4,3,15,12) -68.1217 -DE/DX = 0.0 ! ! D31 D(4,3,15,21) 171.3187 -DE/DX = 0.0 ! ! D32 D(4,3,15,22) 56.4697 -DE/DX = 0.0 ! ! D33 D(20,3,15,12) -93.3981 -DE/DX = 0.0 ! ! D34 D(20,3,15,21) 146.0423 -DE/DX = 0.0 ! ! D35 D(20,3,15,22) 31.1933 -DE/DX = 0.0 ! ! D36 D(23,3,15,12) -169.6959 -DE/DX = 0.0 ! ! D37 D(23,3,15,21) 69.7445 -DE/DX = 0.0 ! ! D38 D(23,3,15,22) -45.1045 -DE/DX = 0.0 ! ! D39 D(3,4,5,9) 110.0333 -DE/DX = 0.0 ! ! D40 D(3,4,5,10) 0.009 -DE/DX = 0.0 ! ! D41 D(3,4,5,19) -103.5807 -DE/DX = 0.0 ! ! D42 D(8,4,5,9) 0.0158 -DE/DX = 0.0 ! ! D43 D(8,4,5,10) -110.0085 -DE/DX = 0.0 ! ! D44 D(8,4,5,19) 146.4018 -DE/DX = 0.0 ! ! D45 D(20,4,5,9) -146.4503 -DE/DX = 0.0 ! ! D46 D(20,4,5,10) 103.5254 -DE/DX = 0.0 ! ! D47 D(20,4,5,19) -0.0644 -DE/DX = 0.0 ! ! D48 D(3,4,8,16) -108.4156 -DE/DX = 0.0 ! ! D49 D(5,4,8,16) 5.5078 -DE/DX = 0.0 ! ! D50 D(20,4,8,16) 159.2042 -DE/DX = 0.0 ! ! D51 D(4,5,9,16) -5.533 -DE/DX = 0.0 ! ! D52 D(10,5,9,16) 108.407 -DE/DX = 0.0 ! ! D53 D(19,5,9,16) -159.1656 -DE/DX = 0.0 ! ! D54 D(4,5,10,1) 57.2527 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) 179.2684 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) -63.9916 -DE/DX = 0.0 ! ! D57 D(9,5,10,1) -57.6787 -DE/DX = 0.0 ! ! D58 D(9,5,10,11) 64.337 -DE/DX = 0.0 ! ! D59 D(9,5,10,12) -178.923 -DE/DX = 0.0 ! ! D60 D(4,5,19,14) 70.1545 -DE/DX = 0.0 ! ! D61 D(9,5,19,14) -144.048 -DE/DX = 0.0 ! ! D62 D(4,8,16,9) -8.7278 -DE/DX = 0.0 ! ! D63 D(4,8,16,17) 108.2502 -DE/DX = 0.0 ! ! D64 D(4,8,16,18) -124.629 -DE/DX = 0.0 ! ! D65 D(5,9,16,8) 8.7371 -DE/DX = 0.0 ! ! D66 D(5,9,16,17) -108.2376 -DE/DX = 0.0 ! ! D67 D(5,9,16,18) 124.6383 -DE/DX = 0.0 ! ! D68 D(1,10,12,13) 86.804 -DE/DX = 0.0 ! ! D69 D(1,10,12,14) -158.3419 -DE/DX = 0.0 ! ! D70 D(1,10,12,15) -33.75 -DE/DX = 0.0 ! ! D71 D(5,10,12,13) -171.338 -DE/DX = 0.0 ! ! D72 D(5,10,12,14) -56.4839 -DE/DX = 0.0 ! ! D73 D(5,10,12,15) 68.108 -DE/DX = 0.0 ! ! D74 D(11,10,12,13) -69.7596 -DE/DX = 0.0 ! ! D75 D(11,10,12,14) 45.0945 -DE/DX = 0.0 ! ! D76 D(11,10,12,15) 169.6864 -DE/DX = 0.0 ! ! D77 D(19,10,12,13) -146.0569 -DE/DX = 0.0 ! ! D78 D(19,10,12,14) -31.2028 -DE/DX = 0.0 ! ! D79 D(19,10,12,15) 93.3891 -DE/DX = 0.0 ! ! D80 D(1,10,19,14) 139.8174 -DE/DX = 0.0 ! ! D81 D(11,10,19,14) -100.7085 -DE/DX = 0.0 ! ! D82 D(12,10,19,14) 16.243 -DE/DX = 0.0 ! ! D83 D(10,12,14,19) 31.8229 -DE/DX = 0.0 ! ! D84 D(13,12,14,19) 148.1001 -DE/DX = 0.0 ! ! D85 D(15,12,14,19) -94.111 -DE/DX = 0.0 ! ! D86 D(10,12,15,3) 0.0419 -DE/DX = 0.0 ! ! D87 D(10,12,15,21) 119.7034 -DE/DX = 0.0 ! ! D88 D(10,12,15,22) -124.9181 -DE/DX = 0.0 ! ! D89 D(13,12,15,3) -119.6107 -DE/DX = 0.0 ! ! D90 D(13,12,15,21) 0.0508 -DE/DX = 0.0 ! ! D91 D(13,12,15,22) 115.4294 -DE/DX = 0.0 ! ! D92 D(14,12,15,3) 125.0045 -DE/DX = 0.0 ! ! D93 D(14,12,15,21) -115.334 -DE/DX = 0.0 ! ! D94 D(14,12,15,22) 0.0446 -DE/DX = 0.0 ! ! D95 D(12,14,19,5) 25.2257 -DE/DX = 0.0 ! ! D96 D(12,14,19,10) -22.5781 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606936 -0.735934 1.433002 2 6 0 0.588355 0.671361 1.471404 3 6 0 0.972190 1.360644 0.329036 4 6 0 -0.630307 0.715994 -0.938865 5 6 0 -0.611262 -0.682729 -0.976796 6 1 0 0.117841 1.188117 2.302683 7 1 0 0.150852 -1.309504 2.234515 8 8 0 -1.764461 1.145834 -0.217061 9 8 0 -1.733101 -1.181601 -0.280403 10 6 0 1.007763 -1.351471 0.254844 11 1 0 0.867907 -2.423653 0.123304 12 6 0 2.092201 -0.728400 -0.591502 13 1 0 3.069699 -1.091584 -0.207394 14 1 0 2.036912 -1.086675 -1.636092 15 6 0 2.071585 0.813450 -0.549750 16 6 0 -2.404724 -0.042264 0.321381 17 1 0 -2.240780 -0.069542 1.406584 18 1 0 -3.449461 -0.047228 -0.013660 19 1 0 -0.273111 -1.372765 -1.726053 20 1 0 -0.310880 1.454744 -1.648805 21 1 0 3.039654 1.181335 -0.146709 22 1 0 2.005183 1.226110 -1.573414 23 1 0 0.803707 2.434256 0.255815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407941 0.000000 3 C 2.397455 1.388325 0.000000 4 C 3.043784 2.701208 2.142695 0.000000 5 C 2.700734 3.044063 2.896186 1.399367 0.000000 6 H 2.167378 1.086022 2.157535 3.360098 3.845340 7 H 1.086011 2.167389 3.381588 3.844892 3.359492 8 O 3.447794 2.934584 2.798862 1.411408 2.291443 9 O 2.934305 3.448398 3.762051 2.291418 1.411510 10 C 1.388382 2.397451 2.713364 2.895277 2.141354 11 H 2.152164 3.387423 3.791320 3.637339 2.535543 12 C 2.510913 2.911437 2.542818 3.101448 2.731162 13 H 2.980367 3.476120 3.271197 4.182396 3.782673 14 H 3.403995 3.852991 3.314322 3.293903 2.758744 15 C 2.911544 2.511021 1.510085 2.731506 3.101384 16 C 3.284353 3.284864 3.656742 2.304720 2.304770 17 H 2.924768 2.925259 3.678277 2.951580 2.951581 18 H 4.361365 4.361850 4.653014 3.063681 3.063799 19 H 3.340608 3.891568 3.639463 2.260568 1.073258 20 H 3.890886 3.340362 2.359445 1.073219 2.260667 21 H 3.476999 2.981146 2.129059 3.783209 4.182460 22 H 3.852693 3.403830 2.168983 2.758382 3.293236 23 H 3.387417 2.152169 1.089215 2.536943 3.638277 6 7 8 9 10 6 H 0.000000 7 H 2.498769 0.000000 8 O 3.145467 3.963249 0.000000 9 O 3.964074 3.144909 2.328509 0.000000 10 C 3.381584 2.157581 3.760912 2.797799 0.000000 11 H 4.284527 2.492531 4.448197 2.910484 1.089237 12 C 3.993424 3.477484 4.304277 3.864597 1.510141 13 H 4.495663 3.811834 5.326842 4.804199 2.129034 14 H 4.936745 4.311435 4.631219 4.007481 2.169079 15 C 3.477623 3.993530 3.864765 4.304464 2.542827 16 C 3.435510 3.434669 1.453077 1.453035 3.655615 17 H 2.819183 2.818312 2.083325 2.083348 3.677347 18 H 4.429127 4.428305 2.074606 2.074571 4.651881 19 H 4.789746 3.983698 3.293103 2.063497 2.359035 20 H 3.983611 4.788992 2.063544 3.293259 3.638344 21 H 3.812684 4.496631 4.804762 5.327338 3.271839 22 H 4.311337 4.936416 4.007038 4.630736 3.313804 23 H 2.492578 4.284532 2.911895 4.449421 3.791223 11 12 13 14 15 11 H 0.000000 12 C 2.209916 0.000000 13 H 2.594544 1.111281 0.000000 14 H 2.499911 1.105705 1.762910 0.000000 15 C 3.518619 1.542552 2.177750 2.189021 0.000000 16 C 4.052205 4.639663 5.599106 4.964940 4.639876 17 H 4.105190 4.816759 5.643641 5.347063 4.816991 18 H 4.930094 5.613191 6.605124 5.814897 5.613386 19 H 2.413796 2.701316 3.682359 2.329409 3.414794 20 H 4.424011 3.414499 4.470993 3.459928 2.700985 21 H 4.217266 2.177750 2.273927 2.892684 1.111279 22 H 4.182466 2.189025 2.893253 2.313852 1.105705 23 H 4.860140 3.518601 4.216732 4.182949 2.209856 16 17 18 19 20 16 C 0.000000 17 H 1.097856 0.000000 18 H 1.097156 1.865074 0.000000 19 H 3.241295 3.922184 3.844286 0.000000 20 H 3.241427 3.922163 3.844516 2.828816 0.000000 21 H 5.599782 5.644502 6.605731 4.471260 3.682001 22 H 4.964504 5.346709 5.814409 3.459490 2.328542 23 H 4.053576 4.106358 4.931512 4.425013 2.414400 21 22 23 21 H 0.000000 22 H 1.762845 0.000000 23 H 2.594474 2.499847 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600150 -0.703304 1.452779 2 6 0 0.600778 0.704636 1.452298 3 6 0 0.991412 1.356808 0.290609 4 6 0 -0.622503 0.699316 -0.956038 5 6 0 -0.622551 -0.700051 -0.955324 6 1 0 0.139174 1.250523 2.269839 7 1 0 0.138091 -1.248245 2.270679 8 8 0 -1.749109 1.164360 -0.244306 9 8 0 -1.749519 -1.164148 -0.243343 10 6 0 0.989963 -1.356555 0.291351 11 1 0 0.835259 -2.429952 0.189758 12 6 0 2.080889 -0.771948 -0.573889 13 1 0 3.054211 -1.137690 -0.181687 14 1 0 2.018422 -1.158146 -1.608072 15 6 0 2.081319 0.770604 -0.574737 16 6 0 -2.404263 0.000431 0.327950 17 1 0 -2.238300 0.000898 1.413189 18 1 0 -3.449710 0.000473 -0.004903 19 1 0 -0.295469 -1.415065 -1.685840 20 1 0 -0.294641 1.413751 -1.686715 21 1 0 3.055189 1.136236 -0.183801 22 1 0 2.018262 1.155706 -1.609292 23 1 0 0.837372 2.430187 0.188047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534125 1.0813415 0.9941966 ********************************************************************** 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 -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55265 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48620 -0.46380 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42938 -0.42392 -0.38879 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01789 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18488 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174608 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174310 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096813 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993897 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.993842 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856697 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.856676 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425804 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425945 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.096525 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867948 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264591 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857810 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870736 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.264516 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.786548 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.873671 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871908 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825336 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825313 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857826 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870744 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867938 Mulliken charges: 1 1 C -0.174608 2 C -0.174310 3 C -0.096813 4 C 0.006103 5 C 0.006158 6 H 0.143303 7 H 0.143324 8 O -0.425804 9 O -0.425945 10 C -0.096525 11 H 0.132052 12 C -0.264591 13 H 0.142190 14 H 0.129264 15 C -0.264516 16 C 0.213452 17 H 0.126329 18 H 0.128092 19 H 0.174664 20 H 0.174687 21 H 0.142174 22 H 0.129256 23 H 0.132062 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031283 2 C -0.031007 3 C 0.035249 4 C 0.180790 5 C 0.180822 8 O -0.425804 9 O -0.425945 10 C 0.035527 12 C 0.006863 15 C 0.006915 16 C 0.467873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1529 Y= -0.0002 Z= -0.8210 Tot= 1.4153 N-N= 3.821374353747D+02 E-N=-6.880675523843D+02 KE=-3.752880402197D+01 1|1| IMPERIAL COLLEGE-CHWS-123|FTS|RPM6|ZDO|C9H12O2|SL8514|21-Feb-2017 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity int=grid=ultrafine||e x2 endo ts pm6||0,1|C,0.6069364857,-0.7359337868,1.4330017438|C,0.5883 546763,0.671360866,1.4714037869|C,0.9721900923,1.3606444686,0.32903614 78|C,-0.6303065764,0.7159940596,-0.9388653651|C,-0.6112617616,-0.68272 91658,-0.9767958259|H,0.117841494,1.1881167135,2.3026828743|H,0.150852 2598,-1.3095041315,2.234515443|O,-1.7644614857,1.1458342613,-0.2170609 137|O,-1.7331007841,-1.181601338,-0.2804025773|C,1.0077634798,-1.35147 14219,0.2548440011|H,0.8679073534,-2.4236533905,0.1233041062|C,2.09220 08785,-0.7283998049,-0.5915023184|H,3.0696994664,-1.0915841264,-0.2073 935315|H,2.0369122735,-1.0866749921,-1.6360915422|C,2.0715846038,0.813 4496558,-0.5497503662|C,-2.4047238868,-0.042264171,0.3213810935|H,-2.2 407799608,-0.0695415518,1.4065843238|H,-3.449460681,-0.047227899,-0.01 36599101|H,-0.2731106717,-1.3727651392,-1.7260527256|H,-0.3108804801,1 .454743772,-1.6488054904|H,3.0396544489,1.1813348602,-0.1467089573|H,2 .0051827304,1.2261102828,-1.5734135275|H,0.8037070455,2.4342559791,0.2 558145305||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061537|RMSD=6.241 e-009|RMSF=6.964e-006|Dipole=0.4541307,0.0149956,-0.321875|PG=C01 [X(C 9H12O2)]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 1 minutes 54.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 16:35:00 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_ts_pm6.chk" --------------- ex2 endo ts pm6 --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6069364857,-0.7359337868,1.4330017438 C,0,0.5883546763,0.671360866,1.4714037869 C,0,0.9721900923,1.3606444686,0.3290361478 C,0,-0.6303065764,0.7159940596,-0.9388653651 C,0,-0.6112617616,-0.6827291658,-0.9767958259 H,0,0.117841494,1.1881167135,2.3026828743 H,0,0.1508522598,-1.3095041315,2.234515443 O,0,-1.7644614857,1.1458342613,-0.2170609137 O,0,-1.7331007841,-1.181601338,-0.2804025773 C,0,1.0077634798,-1.3514714219,0.2548440011 H,0,0.8679073534,-2.4236533905,0.1233041062 C,0,2.0922008785,-0.7283998049,-0.5915023184 H,0,3.0696994664,-1.0915841264,-0.2073935315 H,0,2.0369122735,-1.0866749921,-1.6360915422 C,0,2.0715846038,0.8134496558,-0.5497503662 C,0,-2.4047238868,-0.042264171,0.3213810935 H,0,-2.2407799608,-0.0695415518,1.4065843238 H,0,-3.449460681,-0.047227899,-0.0136599101 H,0,-0.2731106717,-1.3727651392,-1.7260527256 H,0,-0.3108804801,1.454743772,-1.6488054904 H,0,3.0396544489,1.1813348602,-0.1467089573 H,0,2.0051827304,1.2261102828,-1.5734135275 H,0,0.8037070455,2.4342559791,0.2558145305 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.3884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3883 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1427 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(3,20) 2.3594 calculate D2E/DX2 analytically ! ! R9 R(3,23) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3994 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.4114 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.4115 calculate D2E/DX2 analytically ! ! R14 R(5,10) 2.1414 calculate D2E/DX2 analytically ! ! R15 R(5,19) 1.0733 calculate D2E/DX2 analytically ! ! R16 R(8,16) 1.4531 calculate D2E/DX2 analytically ! ! R17 R(9,16) 1.453 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(10,12) 1.5101 calculate D2E/DX2 analytically ! ! R20 R(10,19) 2.359 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! R23 R(12,15) 1.5426 calculate D2E/DX2 analytically ! ! R24 R(14,19) 2.3294 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.1113 calculate D2E/DX2 analytically ! ! R26 R(15,22) 1.1057 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.0979 calculate D2E/DX2 analytically ! ! R28 R(16,18) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 120.1476 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 118.0408 calculate D2E/DX2 analytically ! ! A3 A(7,1,10) 120.8889 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0451 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.1457 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.8886 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 97.5133 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 120.0148 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 124.0013 calculate D2E/DX2 analytically ! ! A10 A(2,3,23) 120.1273 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 95.2277 calculate D2E/DX2 analytically ! ! A12 A(4,3,23) 98.1107 calculate D2E/DX2 analytically ! ! A13 A(15,3,20) 85.5571 calculate D2E/DX2 analytically ! ! A14 A(15,3,23) 115.5097 calculate D2E/DX2 analytically ! ! A15 A(20,3,23) 79.6431 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 107.8534 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 101.931 calculate D2E/DX2 analytically ! ! A18 A(5,4,8) 109.2205 calculate D2E/DX2 analytically ! ! A19 A(5,4,20) 131.7631 calculate D2E/DX2 analytically ! ! A20 A(8,4,20) 111.5819 calculate D2E/DX2 analytically ! ! A21 A(4,5,9) 109.2129 calculate D2E/DX2 analytically ! ! A22 A(4,5,10) 107.8698 calculate D2E/DX2 analytically ! ! A23 A(4,5,19) 131.7476 calculate D2E/DX2 analytically ! ! A24 A(9,5,10) 101.933 calculate D2E/DX2 analytically ! ! A25 A(9,5,19) 111.5679 calculate D2E/DX2 analytically ! ! A26 A(4,8,16) 107.1313 calculate D2E/DX2 analytically ! ! A27 A(5,9,16) 107.1315 calculate D2E/DX2 analytically ! ! A28 A(1,10,5) 97.5471 calculate D2E/DX2 analytically ! ! A29 A(1,10,11) 120.1202 calculate D2E/DX2 analytically ! ! A30 A(1,10,12) 119.9985 calculate D2E/DX2 analytically ! ! A31 A(1,10,19) 124.0425 calculate D2E/DX2 analytically ! ! A32 A(5,10,11) 98.0982 calculate D2E/DX2 analytically ! ! A33 A(5,10,12) 95.2637 calculate D2E/DX2 analytically ! ! A34 A(11,10,12) 115.5091 calculate D2E/DX2 analytically ! ! A35 A(11,10,19) 79.6298 calculate D2E/DX2 analytically ! ! A36 A(12,10,19) 85.5852 calculate D2E/DX2 analytically ! ! A37 A(10,12,13) 107.6438 calculate D2E/DX2 analytically ! ! A38 A(10,12,14) 111.0921 calculate D2E/DX2 analytically ! ! A39 A(10,12,15) 112.8075 calculate D2E/DX2 analytically ! ! A40 A(13,12,14) 105.3448 calculate D2E/DX2 analytically ! ! A41 A(13,12,15) 109.2122 calculate D2E/DX2 analytically ! ! A42 A(14,12,15) 110.4126 calculate D2E/DX2 analytically ! ! A43 A(12,14,19) 97.2309 calculate D2E/DX2 analytically ! ! A44 A(3,15,12) 112.81 calculate D2E/DX2 analytically ! ! A45 A(3,15,21) 107.6496 calculate D2E/DX2 analytically ! ! A46 A(3,15,22) 111.0884 calculate D2E/DX2 analytically ! ! A47 A(12,15,21) 109.2123 calculate D2E/DX2 analytically ! ! A48 A(12,15,22) 110.413 calculate D2E/DX2 analytically ! ! A49 A(21,15,22) 105.3394 calculate D2E/DX2 analytically ! ! A50 A(8,16,9) 106.4984 calculate D2E/DX2 analytically ! ! A51 A(8,16,17) 108.7112 calculate D2E/DX2 analytically ! ! A52 A(8,16,18) 108.0662 calculate D2E/DX2 analytically ! ! A53 A(9,16,17) 108.716 calculate D2E/DX2 analytically ! ! A54 A(9,16,18) 108.0663 calculate D2E/DX2 analytically ! ! A55 A(17,16,18) 116.3553 calculate D2E/DX2 analytically ! ! A56 A(5,19,14) 101.9187 calculate D2E/DX2 analytically ! ! A57 A(10,19,14) 55.1113 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -169.1201 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) -0.0013 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -0.0133 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,6) 169.1055 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,5) -65.1146 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,11) -169.0689 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,12) 35.45 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,19) -70.975 calculate D2E/DX2 analytically ! ! D9 D(7,1,10,5) 103.9078 calculate D2E/DX2 analytically ! ! D10 D(7,1,10,11) -0.0465 calculate D2E/DX2 analytically ! ! D11 D(7,1,10,12) -155.5276 calculate D2E/DX2 analytically ! ! D12 D(7,1,10,19) 98.0474 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 65.0956 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,15) -35.4097 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,20) 70.9558 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,23) 169.0453 calculate D2E/DX2 analytically ! ! D17 D(6,2,3,4) -103.9387 calculate D2E/DX2 analytically ! ! D18 D(6,2,3,15) 155.556 calculate D2E/DX2 analytically ! ! D19 D(6,2,3,20) -98.0785 calculate D2E/DX2 analytically ! ! D20 D(6,2,3,23) 0.011 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -57.2662 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,8) 57.6666 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) 63.9809 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,8) 178.9136 calculate D2E/DX2 analytically ! ! D25 D(23,3,4,5) -179.2837 calculate D2E/DX2 analytically ! ! D26 D(23,3,4,8) -64.351 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,12) 33.6781 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,21) -86.8815 calculate D2E/DX2 analytically ! ! D29 D(2,3,15,22) 158.2695 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,12) -68.1217 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,21) 171.3187 calculate D2E/DX2 analytically ! ! D32 D(4,3,15,22) 56.4697 calculate D2E/DX2 analytically ! ! D33 D(20,3,15,12) -93.3981 calculate D2E/DX2 analytically ! ! D34 D(20,3,15,21) 146.0423 calculate D2E/DX2 analytically ! ! D35 D(20,3,15,22) 31.1933 calculate D2E/DX2 analytically ! ! D36 D(23,3,15,12) -169.6959 calculate D2E/DX2 analytically ! ! D37 D(23,3,15,21) 69.7445 calculate D2E/DX2 analytically ! ! D38 D(23,3,15,22) -45.1045 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,9) 110.0333 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,10) 0.009 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,19) -103.5807 calculate D2E/DX2 analytically ! ! D42 D(8,4,5,9) 0.0158 calculate D2E/DX2 analytically ! ! D43 D(8,4,5,10) -110.0085 calculate D2E/DX2 analytically ! ! D44 D(8,4,5,19) 146.4018 calculate D2E/DX2 analytically ! ! D45 D(20,4,5,9) -146.4503 calculate D2E/DX2 analytically ! ! D46 D(20,4,5,10) 103.5254 calculate D2E/DX2 analytically ! ! D47 D(20,4,5,19) -0.0644 calculate D2E/DX2 analytically ! ! D48 D(3,4,8,16) -108.4156 calculate D2E/DX2 analytically ! ! D49 D(5,4,8,16) 5.5078 calculate D2E/DX2 analytically ! ! D50 D(20,4,8,16) 159.2042 calculate D2E/DX2 analytically ! ! D51 D(4,5,9,16) -5.533 calculate D2E/DX2 analytically ! ! D52 D(10,5,9,16) 108.407 calculate D2E/DX2 analytically ! ! D53 D(19,5,9,16) -159.1656 calculate D2E/DX2 analytically ! ! D54 D(4,5,10,1) 57.2527 calculate D2E/DX2 analytically ! ! D55 D(4,5,10,11) 179.2684 calculate D2E/DX2 analytically ! ! D56 D(4,5,10,12) -63.9916 calculate D2E/DX2 analytically ! ! D57 D(9,5,10,1) -57.6787 calculate D2E/DX2 analytically ! ! D58 D(9,5,10,11) 64.337 calculate D2E/DX2 analytically ! ! D59 D(9,5,10,12) -178.923 calculate D2E/DX2 analytically ! ! D60 D(4,5,19,14) 70.1545 calculate D2E/DX2 analytically ! ! D61 D(9,5,19,14) -144.048 calculate D2E/DX2 analytically ! ! D62 D(4,8,16,9) -8.7278 calculate D2E/DX2 analytically ! ! D63 D(4,8,16,17) 108.2502 calculate D2E/DX2 analytically ! ! D64 D(4,8,16,18) -124.629 calculate D2E/DX2 analytically ! ! D65 D(5,9,16,8) 8.7371 calculate D2E/DX2 analytically ! ! D66 D(5,9,16,17) -108.2376 calculate D2E/DX2 analytically ! ! D67 D(5,9,16,18) 124.6383 calculate D2E/DX2 analytically ! ! D68 D(1,10,12,13) 86.804 calculate D2E/DX2 analytically ! ! D69 D(1,10,12,14) -158.3419 calculate D2E/DX2 analytically ! ! D70 D(1,10,12,15) -33.75 calculate D2E/DX2 analytically ! ! D71 D(5,10,12,13) -171.338 calculate D2E/DX2 analytically ! ! D72 D(5,10,12,14) -56.4839 calculate D2E/DX2 analytically ! ! D73 D(5,10,12,15) 68.108 calculate D2E/DX2 analytically ! ! D74 D(11,10,12,13) -69.7596 calculate D2E/DX2 analytically ! ! D75 D(11,10,12,14) 45.0945 calculate D2E/DX2 analytically ! ! D76 D(11,10,12,15) 169.6864 calculate D2E/DX2 analytically ! ! D77 D(19,10,12,13) -146.0569 calculate D2E/DX2 analytically ! ! D78 D(19,10,12,14) -31.2028 calculate D2E/DX2 analytically ! ! D79 D(19,10,12,15) 93.3891 calculate D2E/DX2 analytically ! ! D80 D(1,10,19,14) 139.8174 calculate D2E/DX2 analytically ! ! D81 D(11,10,19,14) -100.7085 calculate D2E/DX2 analytically ! ! D82 D(12,10,19,14) 16.243 calculate D2E/DX2 analytically ! ! D83 D(10,12,14,19) 31.8229 calculate D2E/DX2 analytically ! ! D84 D(13,12,14,19) 148.1001 calculate D2E/DX2 analytically ! ! D85 D(15,12,14,19) -94.111 calculate D2E/DX2 analytically ! ! D86 D(10,12,15,3) 0.0419 calculate D2E/DX2 analytically ! ! D87 D(10,12,15,21) 119.7034 calculate D2E/DX2 analytically ! ! D88 D(10,12,15,22) -124.9181 calculate D2E/DX2 analytically ! ! D89 D(13,12,15,3) -119.6107 calculate D2E/DX2 analytically ! ! D90 D(13,12,15,21) 0.0508 calculate D2E/DX2 analytically ! ! D91 D(13,12,15,22) 115.4294 calculate D2E/DX2 analytically ! ! D92 D(14,12,15,3) 125.0045 calculate D2E/DX2 analytically ! ! D93 D(14,12,15,21) -115.334 calculate D2E/DX2 analytically ! ! D94 D(14,12,15,22) 0.0446 calculate D2E/DX2 analytically ! ! D95 D(12,14,19,5) 25.2257 calculate D2E/DX2 analytically ! ! D96 D(12,14,19,10) -22.5781 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606936 -0.735934 1.433002 2 6 0 0.588355 0.671361 1.471404 3 6 0 0.972190 1.360644 0.329036 4 6 0 -0.630307 0.715994 -0.938865 5 6 0 -0.611262 -0.682729 -0.976796 6 1 0 0.117841 1.188117 2.302683 7 1 0 0.150852 -1.309504 2.234515 8 8 0 -1.764461 1.145834 -0.217061 9 8 0 -1.733101 -1.181601 -0.280403 10 6 0 1.007763 -1.351471 0.254844 11 1 0 0.867907 -2.423653 0.123304 12 6 0 2.092201 -0.728400 -0.591502 13 1 0 3.069699 -1.091584 -0.207394 14 1 0 2.036912 -1.086675 -1.636092 15 6 0 2.071585 0.813450 -0.549750 16 6 0 -2.404724 -0.042264 0.321381 17 1 0 -2.240780 -0.069542 1.406584 18 1 0 -3.449461 -0.047228 -0.013660 19 1 0 -0.273111 -1.372765 -1.726053 20 1 0 -0.310880 1.454744 -1.648805 21 1 0 3.039654 1.181335 -0.146709 22 1 0 2.005183 1.226110 -1.573414 23 1 0 0.803707 2.434256 0.255815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407941 0.000000 3 C 2.397455 1.388325 0.000000 4 C 3.043784 2.701208 2.142695 0.000000 5 C 2.700734 3.044063 2.896186 1.399367 0.000000 6 H 2.167378 1.086022 2.157535 3.360098 3.845340 7 H 1.086011 2.167389 3.381588 3.844892 3.359492 8 O 3.447794 2.934584 2.798862 1.411408 2.291443 9 O 2.934305 3.448398 3.762051 2.291418 1.411510 10 C 1.388382 2.397451 2.713364 2.895277 2.141354 11 H 2.152164 3.387423 3.791320 3.637339 2.535543 12 C 2.510913 2.911437 2.542818 3.101448 2.731162 13 H 2.980367 3.476120 3.271197 4.182396 3.782673 14 H 3.403995 3.852991 3.314322 3.293903 2.758744 15 C 2.911544 2.511021 1.510085 2.731506 3.101384 16 C 3.284353 3.284864 3.656742 2.304720 2.304770 17 H 2.924768 2.925259 3.678277 2.951580 2.951581 18 H 4.361365 4.361850 4.653014 3.063681 3.063799 19 H 3.340608 3.891568 3.639463 2.260568 1.073258 20 H 3.890886 3.340362 2.359445 1.073219 2.260667 21 H 3.476999 2.981146 2.129059 3.783209 4.182460 22 H 3.852693 3.403830 2.168983 2.758382 3.293236 23 H 3.387417 2.152169 1.089215 2.536943 3.638277 6 7 8 9 10 6 H 0.000000 7 H 2.498769 0.000000 8 O 3.145467 3.963249 0.000000 9 O 3.964074 3.144909 2.328509 0.000000 10 C 3.381584 2.157581 3.760912 2.797799 0.000000 11 H 4.284527 2.492531 4.448197 2.910484 1.089237 12 C 3.993424 3.477484 4.304277 3.864597 1.510141 13 H 4.495663 3.811834 5.326842 4.804199 2.129034 14 H 4.936745 4.311435 4.631219 4.007481 2.169079 15 C 3.477623 3.993530 3.864765 4.304464 2.542827 16 C 3.435510 3.434669 1.453077 1.453035 3.655615 17 H 2.819183 2.818312 2.083325 2.083348 3.677347 18 H 4.429127 4.428305 2.074606 2.074571 4.651881 19 H 4.789746 3.983698 3.293103 2.063497 2.359035 20 H 3.983611 4.788992 2.063544 3.293259 3.638344 21 H 3.812684 4.496631 4.804762 5.327338 3.271839 22 H 4.311337 4.936416 4.007038 4.630736 3.313804 23 H 2.492578 4.284532 2.911895 4.449421 3.791223 11 12 13 14 15 11 H 0.000000 12 C 2.209916 0.000000 13 H 2.594544 1.111281 0.000000 14 H 2.499911 1.105705 1.762910 0.000000 15 C 3.518619 1.542552 2.177750 2.189021 0.000000 16 C 4.052205 4.639663 5.599106 4.964940 4.639876 17 H 4.105190 4.816759 5.643641 5.347063 4.816991 18 H 4.930094 5.613191 6.605124 5.814897 5.613386 19 H 2.413796 2.701316 3.682359 2.329409 3.414794 20 H 4.424011 3.414499 4.470993 3.459928 2.700985 21 H 4.217266 2.177750 2.273927 2.892684 1.111279 22 H 4.182466 2.189025 2.893253 2.313852 1.105705 23 H 4.860140 3.518601 4.216732 4.182949 2.209856 16 17 18 19 20 16 C 0.000000 17 H 1.097856 0.000000 18 H 1.097156 1.865074 0.000000 19 H 3.241295 3.922184 3.844286 0.000000 20 H 3.241427 3.922163 3.844516 2.828816 0.000000 21 H 5.599782 5.644502 6.605731 4.471260 3.682001 22 H 4.964504 5.346709 5.814409 3.459490 2.328542 23 H 4.053576 4.106358 4.931512 4.425013 2.414400 21 22 23 21 H 0.000000 22 H 1.762845 0.000000 23 H 2.594474 2.499847 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600150 -0.703304 1.452779 2 6 0 0.600778 0.704636 1.452298 3 6 0 0.991412 1.356808 0.290609 4 6 0 -0.622503 0.699316 -0.956038 5 6 0 -0.622551 -0.700051 -0.955324 6 1 0 0.139174 1.250523 2.269839 7 1 0 0.138091 -1.248245 2.270679 8 8 0 -1.749109 1.164360 -0.244306 9 8 0 -1.749519 -1.164148 -0.243343 10 6 0 0.989963 -1.356555 0.291351 11 1 0 0.835259 -2.429952 0.189758 12 6 0 2.080889 -0.771948 -0.573889 13 1 0 3.054211 -1.137690 -0.181687 14 1 0 2.018422 -1.158146 -1.608072 15 6 0 2.081319 0.770604 -0.574737 16 6 0 -2.404263 0.000431 0.327950 17 1 0 -2.238300 0.000898 1.413189 18 1 0 -3.449710 0.000473 -0.004903 19 1 0 -0.295469 -1.415065 -1.685840 20 1 0 -0.294641 1.413751 -1.686715 21 1 0 3.055189 1.136236 -0.183801 22 1 0 2.018262 1.155706 -1.609292 23 1 0 0.837372 2.430187 0.188047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534125 1.0813415 0.9941966 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1374353747 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615374714317E-02 A.U. after 2 cycles NFock= 1 Conv=0.45D-09 -V/T= 0.9998 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=2.48D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=9.97D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.75D-04 Max=3.01D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.09D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.25D-06 Max=5.96D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.89D-07 Max=6.57D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.27D-07 Max=1.76D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.46D-08 Max=3.73D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=6.99D-09 Max=1.40D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=3.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 82.26 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 -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55265 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48620 -0.46380 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42938 -0.42392 -0.38879 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01789 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18488 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174608 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174310 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096813 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993897 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.993842 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856697 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.856676 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425804 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425945 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.096525 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867948 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264591 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857810 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870736 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.264516 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.786548 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.873671 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871908 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825336 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825313 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857826 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870744 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867938 Mulliken charges: 1 1 C -0.174608 2 C -0.174310 3 C -0.096813 4 C 0.006103 5 C 0.006158 6 H 0.143303 7 H 0.143324 8 O -0.425804 9 O -0.425945 10 C -0.096525 11 H 0.132052 12 C -0.264591 13 H 0.142190 14 H 0.129264 15 C -0.264516 16 C 0.213452 17 H 0.126329 18 H 0.128092 19 H 0.174664 20 H 0.174687 21 H 0.142174 22 H 0.129256 23 H 0.132062 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031283 2 C -0.031007 3 C 0.035249 4 C 0.180790 5 C 0.180822 8 O -0.425804 9 O -0.425945 10 C 0.035527 12 C 0.006863 15 C 0.006915 16 C 0.467873 APT charges: 1 1 C -0.220930 2 C -0.220191 3 C -0.033986 4 C 0.147975 5 C 0.147203 6 H 0.156472 7 H 0.156536 8 O -0.592641 9 O -0.592328 10 C -0.033545 11 H 0.124028 12 C -0.275310 13 H 0.137800 14 H 0.120270 15 C -0.275289 16 C 0.387615 17 H 0.060223 18 H 0.104234 19 H 0.160041 20 H 0.159860 21 H 0.137813 22 H 0.120262 23 H 0.123943 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064394 2 C -0.063718 3 C 0.089957 4 C 0.307834 5 C 0.307244 8 O -0.592641 9 O -0.592328 10 C 0.090483 12 C -0.017240 15 C -0.017215 16 C 0.552071 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1529 Y= -0.0002 Z= -0.8210 Tot= 1.4153 N-N= 3.821374353747D+02 E-N=-6.880675523812D+02 KE=-3.752880402216D+01 Exact polarizability: 83.337 0.007 86.560 2.898 -0.013 76.883 Approx polarizability: 57.136 0.009 83.074 0.862 -0.019 68.589 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 --- -935.9428 -2.3848 -0.8269 -0.0141 0.1274 1.1675 Low frequencies --- 3.5363 77.0561 127.2087 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.4018429 6.6540256 9.7362209 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 -- -935.9428 77.0560 127.2087 Red. masses -- 6.6518 3.9373 4.6106 Frc consts -- 3.4331 0.0138 0.0440 IR Inten -- 0.6405 0.0857 0.2470 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.06 -0.09 0.12 0.01 -0.05 0.04 -0.05 2 6 0.03 0.11 -0.06 0.09 0.12 -0.01 0.05 0.04 0.05 3 6 0.23 0.07 0.24 0.16 0.06 -0.01 0.20 0.10 0.16 4 6 -0.24 -0.13 -0.22 -0.05 0.07 0.05 -0.04 -0.12 -0.08 5 6 -0.24 0.13 -0.22 0.05 0.07 -0.05 0.04 -0.12 0.08 6 1 -0.20 -0.05 -0.08 0.16 0.19 -0.01 0.05 0.01 0.08 7 1 -0.20 0.05 -0.08 -0.16 0.19 0.01 -0.05 0.01 -0.08 8 8 0.00 0.01 0.01 -0.03 -0.06 0.16 0.01 -0.06 -0.11 9 8 0.00 -0.01 0.01 0.03 -0.06 -0.16 -0.01 -0.06 0.11 10 6 0.23 -0.07 0.24 -0.16 0.06 0.01 -0.20 0.10 -0.16 11 1 0.03 -0.02 0.00 -0.26 0.07 0.04 -0.18 0.09 -0.14 12 6 -0.01 0.00 0.00 -0.03 -0.08 0.08 -0.13 0.06 -0.12 13 1 0.03 0.02 -0.06 -0.09 -0.07 0.24 -0.17 -0.16 -0.20 14 1 -0.07 -0.01 0.01 0.09 -0.18 0.11 -0.22 0.23 -0.17 15 6 -0.01 0.00 0.00 0.03 -0.08 -0.08 0.13 0.06 0.12 16 6 -0.02 0.00 0.01 0.00 -0.17 0.00 0.00 -0.02 0.00 17 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 0.11 0.00 18 1 -0.02 0.00 0.01 0.00 -0.15 0.00 0.00 -0.04 0.00 19 1 0.28 -0.13 0.30 0.08 0.18 -0.15 -0.16 -0.12 -0.03 20 1 0.28 0.13 0.30 -0.08 0.18 0.15 0.16 -0.12 0.03 21 1 0.03 -0.02 -0.06 0.09 -0.07 -0.24 0.17 -0.16 0.20 22 1 -0.07 0.01 0.01 -0.09 -0.18 -0.11 0.22 0.23 0.17 23 1 0.03 0.02 0.00 0.26 0.07 -0.04 0.18 0.09 0.14 4 5 6 A A A Frequencies -- 158.5120 182.4536 203.9402 Red. masses -- 2.9467 2.2876 3.5228 Frc consts -- 0.0436 0.0449 0.0863 IR Inten -- 3.2363 0.0944 7.7960 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.06 0.05 0.07 0.04 -0.13 0.00 -0.12 2 6 0.14 0.00 0.06 -0.05 0.07 -0.04 -0.13 0.00 -0.12 3 6 0.05 0.00 0.03 -0.05 0.01 -0.08 0.01 0.00 -0.07 4 6 0.01 0.00 0.09 0.04 -0.02 0.03 -0.02 0.00 0.00 5 6 0.01 0.00 0.09 -0.04 -0.02 -0.03 -0.02 0.00 0.00 6 1 0.20 0.00 0.10 -0.12 0.09 -0.09 -0.25 0.00 -0.19 7 1 0.20 0.00 0.10 0.12 0.09 0.09 -0.25 0.00 -0.19 8 8 -0.05 0.01 0.00 0.07 -0.02 0.10 0.10 0.01 0.19 9 8 -0.05 -0.01 0.00 -0.07 -0.02 -0.10 0.10 -0.01 0.19 10 6 0.05 0.00 0.03 0.05 0.01 0.08 0.01 0.00 -0.07 11 1 0.05 0.00 0.05 0.07 0.00 0.15 0.04 -0.01 -0.09 12 6 -0.01 0.00 -0.05 -0.09 -0.01 -0.10 0.08 0.00 0.02 13 1 0.02 0.00 -0.13 -0.03 -0.17 -0.40 0.05 0.00 0.10 14 1 -0.09 0.00 -0.05 -0.39 0.13 -0.14 0.17 0.00 0.02 15 6 -0.01 0.00 -0.05 0.09 -0.01 0.10 0.08 0.00 0.02 16 6 -0.22 0.00 -0.21 0.00 -0.03 0.00 -0.11 0.00 -0.08 17 1 -0.56 0.00 -0.16 0.00 -0.13 0.00 -0.52 0.00 -0.02 18 1 -0.12 0.00 -0.54 0.00 0.06 0.00 0.01 0.00 -0.47 19 1 0.04 0.00 0.10 0.02 -0.04 0.01 -0.08 0.00 -0.02 20 1 0.04 0.00 0.10 -0.02 -0.04 -0.01 -0.08 0.00 -0.02 21 1 0.02 0.00 -0.13 0.03 -0.17 0.40 0.05 0.00 0.10 22 1 -0.09 0.00 -0.05 0.39 0.13 0.14 0.17 0.00 0.02 23 1 0.05 0.00 0.05 -0.07 0.00 -0.15 0.04 0.01 -0.09 7 8 9 A A A Frequencies -- 224.7401 256.3737 359.3620 Red. masses -- 4.4947 4.4618 2.9004 Frc consts -- 0.1338 0.1728 0.2207 IR Inten -- 0.0084 6.4198 2.7736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.04 0.00 0.09 0.15 0.00 0.05 2 6 0.02 0.00 0.02 -0.04 0.00 0.09 0.15 0.00 0.05 3 6 0.01 0.04 0.04 -0.08 0.01 0.08 -0.11 -0.02 -0.06 4 6 0.07 -0.17 -0.01 0.08 0.00 -0.09 -0.10 -0.01 -0.15 5 6 -0.07 -0.17 0.01 0.08 0.00 -0.09 -0.10 0.01 -0.15 6 1 0.05 -0.01 0.05 0.01 0.00 0.12 0.32 0.00 0.15 7 1 -0.05 -0.01 -0.05 0.01 0.00 0.12 0.32 0.00 0.15 8 8 0.24 -0.02 0.12 0.19 0.01 0.06 0.03 0.01 0.04 9 8 -0.24 -0.02 -0.12 0.20 -0.01 0.06 0.03 -0.01 0.04 10 6 -0.01 0.04 -0.04 -0.08 -0.01 0.08 -0.11 0.02 -0.06 11 1 0.06 0.04 -0.06 -0.08 -0.01 0.12 -0.27 0.05 -0.14 12 6 0.06 0.11 0.08 -0.22 0.00 -0.08 0.01 0.00 0.10 13 1 0.03 0.24 0.29 -0.15 0.00 -0.26 -0.06 0.01 0.30 14 1 0.28 0.00 0.10 -0.39 0.00 -0.08 0.21 -0.01 0.09 15 6 -0.06 0.11 -0.08 -0.22 0.00 -0.08 0.01 0.00 0.10 16 6 0.00 0.06 0.00 0.10 0.00 -0.09 -0.01 0.00 -0.02 17 1 0.00 -0.07 0.00 -0.11 0.00 -0.06 -0.08 0.00 -0.01 18 1 0.00 0.29 0.00 0.16 0.00 -0.29 0.02 0.00 -0.10 19 1 -0.13 -0.24 0.05 0.06 -0.01 -0.09 -0.12 -0.01 -0.14 20 1 0.13 -0.24 -0.05 0.06 0.01 -0.09 -0.12 0.01 -0.14 21 1 -0.03 0.24 -0.29 -0.15 0.00 -0.26 -0.06 -0.01 0.30 22 1 -0.28 0.00 -0.10 -0.39 0.00 -0.08 0.21 0.01 0.09 23 1 -0.06 0.04 0.06 -0.08 0.01 0.12 -0.27 -0.05 -0.14 10 11 12 A A A Frequencies -- 456.2463 527.2099 535.0463 Red. masses -- 2.4999 5.0214 4.4458 Frc consts -- 0.3066 0.8223 0.7499 IR Inten -- 0.5462 1.1916 1.6898 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.02 0.08 0.02 0.14 -0.17 0.13 0.10 -0.06 2 6 -0.19 -0.02 -0.08 -0.02 0.14 0.17 -0.12 0.11 0.06 3 6 0.07 0.02 0.05 -0.11 0.03 0.11 0.00 0.05 0.08 4 6 -0.09 0.01 -0.08 -0.12 -0.01 -0.13 0.21 -0.01 0.23 5 6 0.09 0.01 0.08 0.12 -0.01 0.13 -0.21 -0.01 -0.23 6 1 -0.56 -0.08 -0.25 0.12 0.04 0.30 -0.28 0.02 0.01 7 1 0.56 -0.08 0.25 -0.12 0.04 -0.30 0.28 0.02 -0.01 8 8 0.02 0.02 0.03 0.02 0.03 0.05 -0.01 -0.05 -0.08 9 8 -0.02 0.02 -0.03 -0.02 0.03 -0.05 0.01 -0.05 0.08 10 6 -0.07 0.02 -0.05 0.11 0.03 -0.11 0.00 0.05 -0.08 11 1 -0.07 0.01 -0.02 0.06 0.01 0.08 -0.17 0.07 -0.05 12 6 0.00 -0.03 0.01 0.16 -0.18 -0.12 0.06 -0.09 -0.03 13 1 -0.05 -0.02 0.14 0.19 -0.14 -0.17 0.02 -0.06 0.09 14 1 0.12 -0.05 0.01 0.19 -0.13 -0.14 0.20 -0.11 -0.03 15 6 0.00 -0.03 -0.01 -0.16 -0.18 0.12 -0.06 -0.09 0.04 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 19 1 0.02 0.03 0.01 0.13 -0.05 0.15 -0.28 0.05 -0.29 20 1 -0.02 0.03 -0.01 -0.14 -0.05 -0.16 0.28 0.05 0.29 21 1 0.05 -0.02 -0.14 -0.19 -0.14 0.17 -0.02 -0.06 -0.09 22 1 -0.12 -0.05 -0.01 -0.19 -0.13 0.14 -0.20 -0.11 0.03 23 1 0.08 0.01 0.02 -0.06 0.01 -0.08 0.17 0.07 0.05 13 14 15 A A A Frequencies -- 569.9099 695.6821 769.1048 Red. masses -- 5.8605 6.8214 1.2592 Frc consts -- 1.1215 1.9451 0.4389 IR Inten -- 3.3531 0.4111 16.3441 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 0.10 0.02 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 -0.04 0.34 -0.02 0.00 -0.02 -0.01 0.00 0.04 0.00 4 6 0.06 0.00 0.09 -0.14 0.03 0.13 -0.01 0.02 -0.02 5 6 0.06 0.00 0.09 -0.14 -0.03 0.13 -0.01 -0.02 -0.02 6 1 0.10 -0.19 -0.05 -0.03 0.01 -0.02 0.08 -0.02 0.04 7 1 0.10 0.19 -0.05 -0.03 -0.01 -0.02 0.08 0.02 0.04 8 8 0.01 0.00 -0.01 0.00 0.37 0.00 -0.01 0.01 0.00 9 8 0.01 0.00 -0.01 0.00 -0.37 0.00 -0.01 -0.01 0.00 10 6 -0.04 -0.34 -0.02 0.00 0.02 -0.01 0.00 -0.04 0.00 11 1 -0.03 -0.33 0.03 -0.04 0.03 -0.05 0.05 -0.04 0.02 12 6 -0.15 -0.04 0.12 0.01 0.00 -0.01 0.05 0.00 0.08 13 1 -0.13 0.12 0.23 0.00 0.00 0.02 0.10 -0.25 -0.35 14 1 0.07 0.04 0.08 0.03 -0.01 0.00 -0.36 0.26 -0.02 15 6 -0.15 0.04 0.12 0.01 0.00 -0.01 0.05 0.00 0.08 16 6 0.01 0.00 -0.01 0.22 0.00 -0.18 0.00 0.00 0.00 17 1 0.02 0.00 -0.01 0.43 0.00 -0.22 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.22 0.00 -0.12 0.00 0.00 0.00 19 1 0.12 0.02 0.10 0.16 0.32 -0.08 -0.20 0.07 -0.20 20 1 0.12 -0.02 0.10 0.16 -0.32 -0.08 -0.20 -0.07 -0.20 21 1 -0.13 -0.12 0.23 0.00 0.00 0.02 0.10 0.25 -0.35 22 1 0.07 -0.04 0.08 0.02 0.01 0.00 -0.36 -0.26 -0.02 23 1 -0.03 0.33 0.03 -0.04 -0.03 -0.05 0.05 0.04 0.02 16 17 18 A A A Frequencies -- 778.1703 788.7045 824.0935 Red. masses -- 5.5411 1.1473 2.2542 Frc consts -- 1.9770 0.4205 0.9020 IR Inten -- 1.1518 50.1189 16.0440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 -0.06 0.01 -0.01 -0.02 -0.06 0.12 2 6 0.00 -0.04 -0.06 -0.06 -0.01 -0.01 0.02 -0.06 -0.12 3 6 -0.04 0.07 -0.02 0.02 0.02 0.01 -0.03 0.11 -0.03 4 6 0.11 0.25 -0.17 -0.02 0.02 -0.03 -0.08 -0.07 0.04 5 6 -0.11 0.25 0.17 -0.02 -0.02 -0.03 0.08 -0.07 -0.04 6 1 0.10 -0.04 0.01 0.40 0.06 0.20 0.19 -0.02 -0.03 7 1 -0.10 -0.04 -0.01 0.40 -0.06 0.20 -0.19 -0.02 0.03 8 8 0.16 -0.14 -0.09 -0.01 0.01 0.01 -0.01 0.03 0.01 9 8 -0.16 -0.14 0.09 0.00 -0.01 0.01 0.01 0.03 -0.01 10 6 0.04 0.07 0.02 0.02 -0.02 0.01 0.03 0.11 0.03 11 1 -0.27 0.13 -0.23 0.40 -0.09 0.25 -0.22 0.16 -0.19 12 6 0.05 -0.03 0.00 0.00 0.01 -0.02 0.09 -0.04 -0.01 13 1 0.09 -0.03 -0.11 -0.01 0.08 0.10 0.15 -0.05 -0.22 14 1 -0.05 -0.04 0.00 0.11 -0.07 0.01 -0.11 -0.05 0.00 15 6 -0.05 -0.03 0.00 0.00 -0.01 -0.02 -0.09 -0.04 0.01 16 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 17 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 18 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 19 1 -0.16 0.26 0.13 -0.11 0.01 -0.10 -0.26 0.10 -0.36 20 1 0.16 0.26 -0.13 -0.11 -0.01 -0.10 0.26 0.10 0.36 21 1 -0.09 -0.03 0.11 -0.01 -0.08 0.10 -0.15 -0.05 0.22 22 1 0.05 -0.04 0.00 0.11 0.07 0.01 0.10 -0.05 0.00 23 1 0.27 0.13 0.24 0.40 0.09 0.25 0.21 0.16 0.19 19 20 21 A A A Frequencies -- 860.8379 862.1819 931.7533 Red. masses -- 1.3644 1.1635 1.6622 Frc consts -- 0.5957 0.5096 0.8502 IR Inten -- 18.4643 14.0268 1.7861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 -0.05 -0.01 -0.03 -0.11 -0.04 0.03 2 6 -0.01 0.04 0.04 -0.04 0.01 -0.04 0.11 -0.04 -0.03 3 6 -0.01 -0.08 -0.01 -0.03 -0.02 -0.02 0.01 0.08 0.01 4 6 -0.06 0.01 -0.02 0.00 -0.03 0.02 0.01 0.02 0.01 5 6 0.06 0.01 0.03 -0.01 0.02 0.01 -0.01 0.02 -0.01 6 1 0.01 0.06 0.03 0.35 0.05 0.15 -0.26 -0.07 -0.21 7 1 0.05 0.05 -0.01 0.35 -0.05 0.15 0.26 -0.07 0.21 8 8 0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.01 9 8 -0.03 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.01 10 6 0.01 -0.07 0.00 -0.03 0.03 -0.02 -0.01 0.08 -0.01 11 1 0.17 -0.10 0.13 -0.11 0.05 -0.11 0.48 -0.03 0.26 12 6 -0.02 0.02 0.02 0.02 0.01 0.01 0.02 -0.03 -0.06 13 1 -0.01 0.04 0.02 -0.01 -0.14 -0.08 -0.04 -0.06 0.08 14 1 -0.02 0.03 0.01 -0.08 0.11 -0.03 0.16 -0.07 -0.05 15 6 0.02 0.02 -0.01 0.02 -0.01 0.02 -0.02 -0.03 0.06 16 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 17 1 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.06 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 1 -0.37 0.24 -0.40 0.38 -0.18 0.39 -0.04 0.01 -0.02 20 1 0.43 0.27 0.46 0.32 0.14 0.33 0.04 0.01 0.01 21 1 0.01 0.07 -0.04 -0.01 0.14 -0.08 0.04 -0.06 -0.08 22 1 0.01 0.01 -0.02 -0.08 -0.12 -0.03 -0.16 -0.07 0.05 23 1 -0.19 -0.11 -0.15 -0.08 -0.03 -0.09 -0.49 -0.03 -0.27 22 23 24 A A A Frequencies -- 945.5705 958.4761 970.0406 Red. masses -- 1.4368 1.4857 2.0522 Frc consts -- 0.7569 0.8041 1.1378 IR Inten -- 0.0786 0.0000 56.4733 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.01 0.10 -0.02 0.06 0.00 0.00 -0.01 2 6 0.07 -0.01 -0.01 -0.10 -0.02 -0.06 0.00 0.00 0.01 3 6 -0.03 -0.05 -0.05 0.00 0.04 0.01 0.00 0.00 0.00 4 6 -0.01 0.01 -0.02 0.01 0.01 0.00 0.04 -0.01 -0.02 5 6 -0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.04 0.00 0.02 6 1 -0.24 -0.01 -0.18 0.50 0.01 0.25 -0.01 0.00 0.00 7 1 -0.24 0.01 -0.18 -0.50 0.01 -0.25 0.01 0.00 0.00 8 8 -0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.12 0.00 9 8 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 0.12 0.00 10 6 -0.03 0.06 -0.05 0.00 0.04 -0.01 0.00 0.00 0.00 11 1 0.46 -0.05 0.22 0.22 -0.02 0.16 -0.03 0.01 -0.03 12 6 -0.04 0.06 0.05 -0.05 -0.01 -0.05 0.00 0.00 0.01 13 1 -0.08 -0.08 0.03 -0.14 -0.04 0.20 0.02 0.01 -0.02 14 1 -0.05 0.16 0.00 0.18 -0.05 -0.03 -0.04 -0.01 0.02 15 6 -0.04 -0.06 0.05 0.05 -0.01 0.05 0.00 0.00 -0.01 16 6 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.22 0.00 17 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.04 0.00 18 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.63 0.00 19 1 0.12 -0.17 0.20 -0.02 -0.01 0.01 -0.39 -0.30 0.14 20 1 0.12 0.17 0.20 0.02 -0.01 -0.01 0.39 -0.30 -0.14 21 1 -0.08 0.08 0.03 0.14 -0.04 -0.20 -0.02 0.01 0.02 22 1 -0.05 -0.16 0.00 -0.18 -0.05 0.03 0.04 -0.01 -0.02 23 1 0.46 0.05 0.22 -0.22 -0.02 -0.16 0.03 0.01 0.03 25 26 27 A A A Frequencies -- 992.3853 997.4040 1006.3355 Red. masses -- 1.4932 2.3959 1.6744 Frc consts -- 0.8664 1.4043 0.9991 IR Inten -- 0.7637 4.0089 0.6918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.05 -0.01 -0.03 2 6 0.00 0.00 0.00 -0.01 0.02 -0.04 -0.05 -0.02 0.03 3 6 0.01 -0.01 0.00 0.10 -0.07 -0.02 0.03 0.06 0.05 4 6 -0.02 0.00 0.01 0.01 -0.02 0.04 0.02 0.01 0.00 5 6 -0.02 0.00 0.01 0.01 0.02 0.04 -0.02 0.01 0.00 6 1 0.02 0.01 -0.01 0.17 0.13 -0.03 0.01 -0.18 0.17 7 1 0.02 -0.01 -0.01 0.17 -0.13 -0.03 -0.02 -0.18 -0.17 8 8 -0.02 0.00 -0.05 0.03 -0.02 -0.01 -0.01 -0.01 0.00 9 8 -0.02 0.00 -0.05 0.03 0.02 -0.01 0.01 -0.01 0.00 10 6 0.01 0.01 0.00 0.10 0.07 -0.02 -0.03 0.06 -0.05 11 1 0.01 0.01 -0.05 0.03 0.13 -0.44 0.33 -0.02 0.13 12 6 -0.01 0.02 0.01 -0.11 0.15 0.08 0.01 -0.01 0.14 13 1 -0.01 0.02 0.01 -0.04 0.22 0.06 0.08 -0.12 -0.20 14 1 -0.01 0.02 0.01 -0.08 0.12 0.06 -0.42 -0.12 0.16 15 6 -0.01 -0.02 0.01 -0.11 -0.15 0.08 -0.01 -0.01 -0.14 16 6 0.12 0.00 0.14 -0.05 0.00 -0.01 0.00 0.01 0.00 17 1 -0.63 0.00 0.19 0.12 0.00 -0.03 0.00 -0.05 0.00 18 1 0.31 0.00 -0.64 -0.08 0.00 0.14 0.00 0.04 0.00 19 1 0.02 0.07 -0.04 -0.08 0.20 -0.18 0.01 -0.01 0.03 20 1 0.02 -0.07 -0.04 -0.08 -0.20 -0.18 -0.01 -0.01 -0.03 21 1 -0.01 -0.02 0.01 -0.04 -0.22 0.06 -0.08 -0.12 0.20 22 1 -0.01 -0.02 0.01 -0.07 -0.12 0.06 0.42 -0.12 -0.16 23 1 0.01 -0.01 -0.05 0.03 -0.13 -0.44 -0.33 -0.02 -0.12 28 29 30 A A A Frequencies -- 1036.7696 1043.7047 1049.3782 Red. masses -- 1.1220 1.7902 2.1144 Frc consts -- 0.7105 1.1489 1.3719 IR Inten -- 4.8333 35.4758 12.8406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.06 3 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.13 0.08 -0.03 4 6 -0.02 0.00 0.03 0.00 0.03 0.01 0.00 -0.02 -0.04 5 6 0.02 0.00 -0.03 0.00 -0.03 0.01 0.00 -0.02 0.04 6 1 0.01 0.00 0.00 0.04 0.02 0.01 -0.19 -0.29 0.13 7 1 -0.01 0.00 0.00 0.04 -0.02 0.01 0.19 -0.29 -0.13 8 8 0.04 -0.02 0.01 -0.05 -0.05 0.03 -0.02 -0.01 0.03 9 8 -0.04 -0.02 -0.01 -0.05 0.05 0.03 0.02 -0.01 -0.03 10 6 -0.01 0.00 0.00 0.03 0.00 0.00 0.13 0.08 0.03 11 1 0.03 -0.01 0.03 -0.09 0.03 -0.11 -0.14 0.12 -0.19 12 6 0.01 0.00 0.00 -0.01 0.01 0.01 -0.13 -0.01 0.01 13 1 0.01 0.00 -0.02 0.04 0.11 -0.01 -0.22 -0.11 0.25 14 1 -0.01 0.01 0.00 -0.02 -0.04 0.03 -0.01 -0.27 0.10 15 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.13 -0.01 -0.01 16 6 0.00 0.02 0.00 0.18 0.00 -0.14 0.00 0.05 0.00 17 1 0.00 0.77 0.00 0.13 0.00 -0.11 0.00 0.10 0.00 18 1 0.00 -0.56 0.00 0.15 0.00 -0.15 0.00 -0.14 0.00 19 1 0.17 0.09 -0.04 -0.41 -0.42 0.22 -0.11 0.04 -0.08 20 1 -0.17 0.09 0.04 -0.41 0.42 0.21 0.11 0.05 0.08 21 1 -0.01 0.00 0.02 0.04 -0.11 -0.01 0.22 -0.11 -0.25 22 1 0.01 0.01 0.00 -0.02 0.04 0.03 0.01 -0.27 -0.10 23 1 -0.02 -0.01 -0.03 -0.09 -0.03 -0.11 0.14 0.12 0.19 31 32 33 A A A Frequencies -- 1064.7081 1091.6234 1111.7277 Red. masses -- 3.9920 2.7126 1.7729 Frc consts -- 2.6662 1.9045 1.2910 IR Inten -- 0.2502 21.4501 15.5944 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.00 0.03 -0.02 -0.02 -0.07 0.08 2 6 -0.01 0.00 -0.03 0.00 -0.03 -0.02 -0.02 0.07 0.08 3 6 0.04 -0.02 0.01 0.03 -0.01 -0.01 -0.01 0.08 0.01 4 6 0.18 -0.02 -0.18 0.13 0.03 -0.11 0.06 0.01 -0.04 5 6 -0.18 -0.02 0.18 0.13 -0.03 -0.11 0.06 -0.01 -0.04 6 1 0.08 0.14 -0.08 0.04 0.01 -0.03 -0.07 0.02 0.08 7 1 -0.08 0.14 0.08 0.04 -0.01 -0.03 -0.07 -0.02 0.08 8 8 -0.13 -0.05 0.11 -0.06 0.14 0.02 -0.03 0.05 0.01 9 8 0.13 -0.05 -0.11 -0.06 -0.14 0.02 -0.03 -0.05 0.01 10 6 -0.04 -0.02 -0.01 0.03 0.01 -0.01 -0.01 -0.08 0.01 11 1 0.06 -0.03 0.02 -0.13 0.03 0.02 0.15 -0.06 -0.37 12 6 0.05 0.00 -0.02 -0.02 0.00 0.04 0.02 0.06 -0.06 13 1 0.08 0.07 -0.06 0.18 0.34 -0.13 -0.12 -0.20 0.07 14 1 0.03 0.08 -0.04 -0.15 -0.21 0.12 0.26 0.33 -0.17 15 6 -0.05 0.00 0.02 -0.02 0.00 0.04 0.02 -0.06 -0.06 16 6 0.00 0.21 0.00 -0.10 0.00 0.10 -0.02 0.00 0.02 17 1 0.00 0.03 0.00 -0.22 0.00 0.10 -0.07 0.00 0.03 18 1 0.00 -0.56 0.00 -0.09 0.00 0.10 -0.02 0.00 0.03 19 1 -0.38 0.09 -0.09 -0.05 -0.34 0.11 -0.09 -0.13 0.01 20 1 0.38 0.09 0.09 -0.04 0.34 0.11 -0.09 0.13 0.01 21 1 -0.08 0.07 0.07 0.18 -0.34 -0.13 -0.12 0.20 0.07 22 1 -0.03 0.08 0.04 -0.15 0.21 0.12 0.26 -0.34 -0.17 23 1 -0.06 -0.03 -0.02 -0.13 -0.03 0.02 0.15 0.06 -0.37 34 35 36 A A A Frequencies -- 1140.6897 1141.6827 1167.4056 Red. masses -- 1.3702 1.1135 2.5710 Frc consts -- 1.0504 0.8551 2.0644 IR Inten -- 4.6143 1.6776 184.6014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 0.01 2 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 0.02 0.01 3 6 0.07 -0.05 0.02 0.02 0.00 0.01 -0.01 0.01 -0.01 4 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 0.07 5 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 0.07 6 1 0.08 0.11 -0.09 0.00 -0.02 0.01 -0.01 0.06 -0.03 7 1 0.08 -0.11 -0.09 0.00 -0.01 -0.01 -0.01 -0.06 -0.03 8 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.14 0.04 -0.11 9 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.14 -0.04 -0.11 10 6 0.07 0.05 0.02 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 11 1 -0.25 0.06 0.26 -0.05 -0.01 0.07 0.06 -0.01 -0.07 12 6 -0.05 -0.04 0.00 -0.03 0.00 -0.06 0.01 -0.02 0.00 13 1 -0.23 -0.33 0.21 0.18 0.50 -0.11 0.00 0.00 0.03 14 1 0.13 0.25 -0.11 -0.09 -0.42 0.11 -0.05 -0.06 0.02 15 6 -0.05 0.04 0.00 0.03 0.00 0.06 0.01 0.02 0.00 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 0.10 17 1 -0.03 0.00 0.01 0.00 0.01 0.00 0.07 0.00 0.04 18 1 -0.01 0.00 0.01 0.00 0.01 0.00 -0.03 0.00 -0.07 19 1 -0.15 -0.06 -0.03 0.01 -0.01 0.02 -0.47 -0.38 0.22 20 1 -0.15 0.06 -0.03 -0.01 -0.01 -0.02 -0.47 0.38 0.22 21 1 -0.23 0.33 0.21 -0.18 0.50 0.11 0.00 0.00 0.03 22 1 0.13 -0.26 -0.11 0.09 -0.41 -0.11 -0.05 0.06 0.02 23 1 -0.25 -0.06 0.26 0.05 -0.01 -0.08 0.06 0.01 -0.07 37 38 39 A A A Frequencies -- 1173.5428 1190.3449 1192.2720 Red. masses -- 1.2154 1.0331 1.3285 Frc consts -- 0.9862 0.8624 1.1127 IR Inten -- 4.0048 0.0071 3.4755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.05 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.04 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.01 0.00 4 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.05 -0.06 -0.04 5 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.06 0.04 6 1 0.07 0.61 -0.30 0.05 0.31 -0.16 -0.01 -0.06 0.03 7 1 0.07 -0.61 -0.30 -0.05 0.31 0.16 0.01 -0.06 -0.03 8 8 -0.01 -0.01 0.01 0.00 0.01 0.00 0.03 0.05 -0.03 9 8 -0.01 0.01 0.01 0.00 0.01 0.00 -0.03 0.05 0.03 10 6 0.00 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.01 0.00 11 1 0.04 -0.04 -0.02 0.30 0.00 -0.49 -0.03 0.01 0.05 12 6 -0.01 -0.06 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 13 1 0.05 0.05 -0.05 -0.03 -0.06 -0.01 0.01 0.01 -0.01 14 1 0.00 -0.01 0.00 -0.03 -0.18 0.06 0.01 0.00 0.00 15 6 -0.01 0.06 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 17 1 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 -0.42 0.00 18 1 0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.35 0.00 19 1 0.07 0.03 0.00 0.06 0.03 -0.01 0.37 0.39 -0.20 20 1 0.07 -0.03 0.00 -0.06 0.03 0.01 -0.37 0.39 0.20 21 1 0.05 -0.05 -0.05 0.03 -0.06 0.01 -0.01 0.01 0.01 22 1 0.00 0.01 0.00 0.03 -0.18 -0.06 -0.01 0.00 0.00 23 1 0.04 0.04 -0.02 -0.30 0.00 0.49 0.03 0.01 -0.05 40 41 42 A A A Frequencies -- 1201.4274 1269.9929 1276.9591 Red. masses -- 1.1077 1.1119 1.5412 Frc consts -- 0.9420 1.0567 1.4807 IR Inten -- 1.8868 15.8593 4.4422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 0.00 0.02 -0.01 0.00 0.01 0.00 -0.02 0.03 0.02 4 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.02 0.15 -0.10 7 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.02 -0.15 -0.10 8 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.02 -0.03 0.02 11 1 -0.19 -0.01 0.24 0.04 0.01 -0.06 -0.18 -0.02 0.20 12 6 0.00 0.04 0.00 0.04 -0.04 -0.04 0.01 0.15 0.00 13 1 0.19 0.34 -0.17 -0.07 0.21 0.44 -0.02 -0.30 -0.28 14 1 0.23 0.37 -0.14 -0.46 0.18 -0.07 0.24 -0.34 0.14 15 6 0.00 -0.04 0.00 -0.04 -0.04 0.04 0.01 -0.15 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 1 0.03 0.00 0.00 0.00 0.00 0.00 0.09 0.00 -0.01 18 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 -0.09 19 1 0.04 0.00 0.03 0.02 0.01 0.00 -0.04 -0.01 0.00 20 1 0.04 0.00 0.03 -0.02 0.01 0.00 -0.04 0.01 0.00 21 1 0.19 -0.34 -0.17 0.07 0.21 -0.44 -0.02 0.30 -0.27 22 1 0.23 -0.37 -0.14 0.46 0.18 0.07 0.24 0.34 0.14 23 1 -0.19 0.01 0.25 -0.04 0.01 0.06 -0.18 0.02 0.20 43 44 45 A A A Frequencies -- 1285.3374 1287.3766 1301.8331 Red. masses -- 1.4488 1.1223 1.5249 Frc consts -- 1.4102 1.0959 1.5226 IR Inten -- 39.2126 2.5212 9.8476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.01 3 6 -0.03 0.03 0.02 0.00 0.00 0.00 -0.03 0.01 0.03 4 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.06 0.05 0.04 5 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.06 0.05 -0.04 6 1 0.02 0.13 -0.08 -0.01 -0.02 0.01 0.03 0.19 -0.11 7 1 0.02 -0.13 -0.08 -0.01 0.02 0.01 -0.03 0.19 0.11 8 8 0.00 0.00 0.00 -0.02 -0.01 0.02 0.05 -0.03 -0.03 9 8 0.00 0.00 0.00 -0.02 0.01 0.02 -0.05 -0.03 0.03 10 6 -0.03 -0.03 0.02 0.00 0.00 0.00 0.03 0.01 -0.03 11 1 -0.15 -0.02 0.17 0.02 0.00 -0.03 -0.08 0.00 0.14 12 6 0.08 0.09 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.09 0.15 0.40 0.00 0.02 0.03 -0.04 -0.06 0.04 14 1 -0.45 0.09 -0.01 -0.02 0.02 -0.01 -0.06 -0.06 0.03 15 6 0.08 -0.09 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 16 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.13 0.00 17 1 0.01 0.00 0.00 0.71 0.00 -0.07 0.00 -0.58 0.00 18 1 0.00 0.00 -0.01 0.17 0.00 -0.67 0.00 -0.60 0.00 19 1 -0.01 0.00 -0.01 0.04 0.02 -0.02 -0.11 -0.13 0.08 20 1 -0.01 0.00 -0.01 0.04 -0.02 -0.02 0.10 -0.13 -0.08 21 1 -0.09 -0.15 0.40 0.00 -0.02 0.03 0.04 -0.06 -0.04 22 1 -0.45 -0.09 -0.01 -0.02 -0.02 -0.01 0.06 -0.06 -0.03 23 1 -0.15 0.02 0.17 0.02 0.00 -0.03 0.08 0.00 -0.14 46 47 48 A A A Frequencies -- 1305.4213 1345.4610 1394.4598 Red. masses -- 1.3635 1.8487 4.6164 Frc consts -- 1.3690 1.9717 5.2889 IR Inten -- 2.3064 17.2353 35.7262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 0.00 0.03 0.01 -0.03 0.18 0.07 2 6 0.01 0.06 -0.03 0.00 0.03 -0.01 -0.03 -0.18 0.07 3 6 0.05 -0.02 -0.06 0.05 -0.05 -0.05 0.12 0.08 -0.04 4 6 -0.03 0.02 0.02 0.00 0.00 0.00 -0.09 0.30 -0.03 5 6 0.03 0.02 -0.02 0.00 0.00 0.00 -0.09 -0.30 -0.03 6 1 -0.06 -0.40 0.23 -0.02 -0.19 0.11 -0.06 -0.03 -0.03 7 1 0.06 -0.40 -0.23 0.02 -0.19 -0.11 -0.06 0.03 -0.03 8 8 0.02 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.03 0.00 9 8 -0.02 -0.02 0.01 0.00 0.00 0.00 0.02 0.03 0.00 10 6 -0.05 -0.02 0.06 -0.05 -0.05 0.05 0.12 -0.08 -0.04 11 1 0.20 -0.01 -0.31 -0.03 -0.03 0.00 -0.09 -0.01 -0.22 12 6 0.00 -0.03 -0.01 0.11 0.11 -0.09 -0.02 0.02 0.00 13 1 0.08 0.14 -0.08 -0.17 -0.38 0.10 -0.13 -0.18 0.13 14 1 0.12 0.14 -0.07 -0.15 -0.42 0.15 -0.09 -0.10 0.04 15 6 0.00 -0.03 0.01 -0.11 0.11 0.09 -0.02 -0.02 0.00 16 6 0.00 0.05 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 17 1 0.00 -0.23 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 18 1 0.00 -0.24 0.00 0.00 -0.01 0.00 -0.03 0.00 0.03 19 1 -0.06 -0.07 0.04 -0.01 -0.01 0.01 0.42 -0.10 0.01 20 1 0.06 -0.07 -0.04 0.01 -0.01 -0.01 0.42 0.10 0.01 21 1 -0.08 0.14 0.08 0.17 -0.38 -0.10 -0.13 0.18 0.13 22 1 -0.12 0.14 0.07 0.15 -0.42 -0.15 -0.09 0.10 0.04 23 1 -0.20 -0.01 0.31 0.03 -0.03 0.00 -0.09 0.01 -0.21 49 50 51 A A A Frequencies -- 1441.6132 1557.3418 1607.2327 Red. masses -- 3.4398 8.7817 7.9794 Frc consts -- 4.2119 12.5487 12.1445 IR Inten -- 1.2822 17.1046 5.9545 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.21 -0.09 0.06 -0.34 -0.18 -0.12 0.19 0.33 2 6 0.04 -0.21 -0.09 0.06 0.34 -0.18 0.12 0.19 -0.33 3 6 -0.12 -0.02 0.20 -0.11 -0.13 0.19 -0.16 -0.15 0.33 4 6 0.01 -0.01 0.00 0.01 0.36 0.02 0.02 0.01 0.00 5 6 0.01 0.01 0.00 0.01 -0.36 0.02 -0.02 0.01 0.00 6 1 0.11 0.20 -0.29 0.07 0.05 -0.02 0.03 -0.32 0.05 7 1 0.11 -0.20 -0.29 0.07 -0.05 -0.02 -0.03 -0.32 -0.05 8 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 10 6 -0.12 0.02 0.20 -0.11 0.13 0.19 0.16 -0.15 -0.33 11 1 0.23 0.05 -0.38 -0.05 0.09 0.09 -0.09 -0.14 0.06 12 6 0.03 -0.01 -0.03 0.02 -0.02 -0.01 -0.04 0.01 0.04 13 1 0.06 0.09 -0.06 0.07 0.10 -0.08 -0.03 -0.05 0.06 14 1 0.14 0.13 -0.07 0.12 0.11 -0.04 -0.16 -0.10 0.04 15 6 0.03 0.01 -0.03 0.02 0.02 -0.01 0.04 0.01 -0.04 16 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 19 1 -0.04 0.00 -0.01 0.11 -0.09 -0.22 0.05 -0.01 0.04 20 1 -0.04 0.00 -0.01 0.11 0.09 -0.22 -0.05 -0.01 -0.04 21 1 0.06 -0.09 -0.06 0.07 -0.10 -0.08 0.03 -0.06 -0.06 22 1 0.14 -0.13 -0.07 0.12 -0.11 -0.04 0.16 -0.10 -0.04 23 1 0.23 -0.06 -0.38 -0.05 -0.09 0.09 0.09 -0.14 -0.06 52 53 54 A A A Frequencies -- 2653.1977 2661.2394 2675.5138 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4729 4.5697 4.5945 IR Inten -- 1.5020 25.0344 69.6756 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 0.48 -0.18 0.16 0.00 0.00 0.00 0.48 -0.19 0.17 14 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 0.17 0.42 15 6 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 16 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.08 0.00 -0.77 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.61 0.00 -0.15 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 21 1 -0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 0.19 0.16 22 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 0.42 23 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 55 56 57 A A A Frequencies -- 2699.4865 2737.0100 2738.5753 Red. masses -- 1.0403 1.0583 1.0651 Frc consts -- 4.4667 4.6712 4.7064 IR Inten -- 28.9512 1.0600 25.5792 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 -0.04 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 6 1 0.00 0.00 -0.01 -0.03 0.04 0.06 0.06 -0.07 -0.11 7 1 0.00 0.00 -0.01 0.03 0.04 -0.06 -0.06 -0.07 0.11 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.04 -0.01 11 1 0.00 0.00 0.00 -0.05 -0.32 -0.04 0.08 0.52 0.05 12 6 0.00 0.00 0.00 0.02 -0.02 -0.02 0.01 -0.02 -0.01 13 1 0.00 0.00 0.00 -0.35 0.13 -0.15 -0.20 0.07 -0.09 14 1 0.00 0.00 0.01 0.03 0.16 0.43 0.02 0.09 0.26 15 6 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.01 -0.02 0.01 16 6 0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.01 0.02 -0.04 0.08 0.08 0.09 -0.18 -0.18 20 1 -0.01 -0.01 0.02 0.04 0.08 -0.08 -0.09 -0.18 0.18 21 1 0.00 0.00 0.00 0.35 0.13 0.15 0.20 0.07 0.08 22 1 0.00 0.00 0.01 -0.03 0.15 -0.43 -0.02 0.09 -0.26 23 1 0.00 0.00 0.00 0.05 -0.32 0.03 -0.08 0.51 -0.05 58 59 60 A A A Frequencies -- 2738.7185 2742.7918 2748.2027 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6276 4.7457 4.7802 IR Inten -- 39.3396 9.6702 204.9893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 0.00 0.05 -0.01 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.04 -0.03 5 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.04 0.03 6 1 0.00 0.00 0.00 -0.06 0.08 0.11 -0.02 0.02 0.03 7 1 0.00 0.00 0.00 -0.06 -0.07 0.11 0.02 0.02 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 0.00 0.00 -0.05 -0.01 0.00 0.02 0.00 11 1 0.03 0.17 0.02 0.09 0.63 0.07 -0.04 -0.29 -0.03 12 6 -0.03 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 0.39 -0.14 0.16 -0.08 0.03 -0.04 0.02 -0.01 0.01 14 1 -0.04 -0.17 -0.48 0.01 0.04 0.12 0.00 -0.01 -0.04 15 6 -0.03 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.01 0.06 -0.13 -0.13 0.21 -0.42 -0.44 20 1 0.00 -0.01 0.01 0.07 0.13 -0.14 -0.21 -0.42 0.43 21 1 0.39 0.14 0.17 -0.08 -0.03 -0.04 -0.02 -0.01 -0.01 22 1 -0.04 0.18 -0.49 0.01 -0.04 0.12 0.00 -0.01 0.04 23 1 0.02 -0.17 0.02 0.09 -0.63 0.07 0.04 -0.28 0.03 61 62 63 A A A Frequencies -- 2754.8157 2758.5122 2769.1087 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8339 4.7975 4.8702 IR Inten -- 197.9941 65.8315 57.2237 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.02 -0.03 0.04 0.02 0.02 -0.04 2 6 0.01 0.00 -0.01 0.02 -0.03 -0.04 0.02 -0.02 -0.04 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 5 6 0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 6 1 -0.08 0.09 0.14 -0.28 0.34 0.52 -0.28 0.33 0.50 7 1 -0.08 -0.09 0.14 0.28 0.34 -0.52 -0.28 -0.33 0.51 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 11 1 0.02 0.15 0.02 0.02 0.17 0.02 -0.03 -0.18 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 14 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 -0.21 0.43 0.45 0.01 -0.02 -0.02 0.04 -0.09 -0.09 20 1 -0.21 -0.44 0.45 -0.01 -0.02 0.02 0.04 0.09 -0.09 21 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 22 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 23 1 0.02 -0.15 0.02 -0.02 0.17 -0.02 -0.03 0.18 -0.02 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.891501668.983521815.27596 X 0.99938 -0.00001 -0.03514 Y 0.00002 1.00000 0.00007 Z 0.03514 -0.00007 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04771 Rotational constants (GHZ): 1.95341 1.08134 0.99420 1 imaginary frequencies ignored. Zero-point vibrational energy 469021.5 (Joules/Mol) 112.09884 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.87 183.02 228.06 262.51 293.42 (Kelvin) 323.35 368.86 517.04 656.44 758.54 769.81 819.97 1000.93 1106.57 1119.61 1134.77 1185.69 1238.55 1240.49 1340.58 1360.46 1379.03 1395.67 1427.82 1435.04 1447.89 1491.68 1501.66 1509.82 1531.88 1570.60 1599.53 1641.20 1642.62 1679.63 1688.46 1712.64 1715.41 1728.58 1827.23 1837.26 1849.31 1852.25 1873.05 1878.21 1935.82 2006.31 2074.16 2240.66 2312.45 3817.36 3828.93 3849.46 3883.95 3937.94 3940.19 3940.40 3946.26 3954.05 3963.56 3968.88 3984.12 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189103 Thermal correction to Gibbs Free Energy= 0.144094 Sum of electronic and zero-point Energies= 0.172487 Sum of electronic and thermal Energies= 0.182005 Sum of electronic and thermal Enthalpies= 0.182949 Sum of electronic and thermal Free Energies= 0.137940 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.656 94.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.346 Vibration 1 0.599 1.964 3.965 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.567 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.526570D-66 -66.278544 -152.611988 Total V=0 0.776918D+16 15.890375 36.588941 Vib (Bot) 0.119268D-79 -79.923478 -184.030608 Vib (Bot) 1 0.267384D+01 0.427136 0.983517 Vib (Bot) 2 0.160372D+01 0.205127 0.472323 Vib (Bot) 3 0.127598D+01 0.105843 0.243712 Vib (Bot) 4 0.109989D+01 0.041351 0.095214 Vib (Bot) 5 0.976229D+00 -0.010448 -0.024058 Vib (Bot) 6 0.878380D+00 -0.056318 -0.129677 Vib (Bot) 7 0.758955D+00 -0.119784 -0.275812 Vib (Bot) 8 0.510261D+00 -0.292207 -0.672832 Vib (Bot) 9 0.373954D+00 -0.427182 -0.983623 Vib (Bot) 10 0.304137D+00 -0.516930 -1.190276 Vib (Bot) 11 0.297500D+00 -0.526513 -1.212342 Vib (Bot) 12 0.270076D+00 -0.568514 -1.309051 Vib (V=0) 0.175971D+03 2.245441 5.170320 Vib (V=0) 1 0.322019D+01 0.507882 1.169441 Vib (V=0) 2 0.217985D+01 0.338427 0.779257 Vib (V=0) 3 0.187044D+01 0.271945 0.626176 Vib (V=0) 4 0.170821D+01 0.232541 0.535445 Vib (V=0) 5 0.159682D+01 0.203257 0.468017 Vib (V=0) 6 0.151072D+01 0.179183 0.412585 Vib (V=0) 7 0.140885D+01 0.148866 0.342776 Vib (V=0) 8 0.121440D+01 0.084362 0.194250 Vib (V=0) 9 0.112437D+01 0.050910 0.117225 Vib (V=0) 10 0.108523D+01 0.035524 0.081796 Vib (V=0) 11 0.108181D+01 0.034152 0.078638 Vib (V=0) 12 0.106828D+01 0.028685 0.066049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598900D+06 5.777354 13.302850 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011290 -0.000003049 -0.000001572 2 6 0.000006406 0.000012067 -0.000011928 3 6 -0.000005744 -0.000007116 0.000013170 4 6 -0.000000508 -0.000013604 -0.000008119 5 6 -0.000000192 0.000020356 -0.000002874 6 1 0.000002385 0.000000000 0.000000342 7 1 0.000003659 -0.000000370 0.000001099 8 8 0.000014219 0.000005769 -0.000005879 9 8 0.000006195 -0.000004936 -0.000002992 10 6 0.000017194 -0.000005571 0.000012160 11 1 0.000003888 -0.000000862 0.000001016 12 6 -0.000021997 -0.000006440 -0.000005743 13 1 -0.000001143 0.000001485 -0.000000021 14 1 0.000004060 -0.000002049 0.000007807 15 6 -0.000008126 0.000004318 -0.000005032 16 6 0.000003425 -0.000000473 0.000004825 17 1 0.000001763 -0.000000607 0.000000334 18 1 -0.000000490 0.000000306 0.000001126 19 1 -0.000005276 0.000004036 -0.000005867 20 1 -0.000011579 -0.000000919 -0.000000773 21 1 -0.000001412 -0.000002108 0.000006363 22 1 0.000004570 0.000002439 0.000000493 23 1 -0.000000008 -0.000002670 0.000002066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021997 RMS 0.000006964 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013220 RMS 0.000003219 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 --- -0.08305 0.00089 0.00187 0.00316 0.00490 Eigenvalues --- 0.00729 0.00934 0.00963 0.01165 0.01357 Eigenvalues --- 0.01614 0.01670 0.01840 0.01919 0.02234 Eigenvalues --- 0.02451 0.02663 0.02709 0.02979 0.03100 Eigenvalues --- 0.03493 0.04362 0.04843 0.04960 0.05101 Eigenvalues --- 0.05179 0.05634 0.05700 0.06460 0.06728 Eigenvalues --- 0.07133 0.07468 0.08532 0.08931 0.09795 Eigenvalues --- 0.10225 0.10382 0.10814 0.12703 0.18942 Eigenvalues --- 0.21058 0.21955 0.22516 0.23477 0.23880 Eigenvalues --- 0.24786 0.25146 0.25175 0.26386 0.26527 Eigenvalues --- 0.26808 0.27564 0.28174 0.29419 0.30625 Eigenvalues --- 0.31880 0.32376 0.33747 0.35920 0.41910 Eigenvalues --- 0.48625 0.50809 0.57489 Eigenvectors required to have negative eigenvalues: R6 R14 D45 R20 D46 1 -0.52453 -0.49020 0.19374 -0.18586 0.18281 D44 D50 R8 D41 R10 1 -0.17285 -0.17244 -0.16255 -0.15878 0.15573 Angle between quadratic step and forces= 71.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029738 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66062 0.00000 0.00000 0.00001 0.00001 2.66063 R2 2.05226 0.00000 0.00000 0.00001 0.00001 2.05227 R3 2.62366 0.00000 0.00000 -0.00006 -0.00006 2.62360 R4 2.62355 -0.00001 0.00000 0.00005 0.00005 2.62360 R5 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R6 4.04911 0.00000 0.00000 -0.00126 -0.00126 4.04785 R7 2.85365 -0.00001 0.00000 0.00003 0.00003 2.85367 R8 4.45871 0.00000 0.00000 0.00002 0.00002 4.45873 R9 2.05832 0.00000 0.00000 0.00002 0.00002 2.05833 R10 2.64442 -0.00001 0.00000 -0.00002 -0.00002 2.64440 R11 2.66717 -0.00001 0.00000 0.00009 0.00009 2.66726 R12 2.02809 0.00000 0.00000 0.00003 0.00003 2.02812 R13 2.66737 -0.00001 0.00000 -0.00010 -0.00010 2.66726 R14 4.04657 0.00000 0.00000 0.00128 0.00128 4.04785 R15 2.02816 0.00000 0.00000 -0.00004 -0.00004 2.02812 R16 2.74592 0.00000 0.00000 -0.00002 -0.00002 2.74589 R17 2.74584 0.00000 0.00000 0.00006 0.00006 2.74589 R18 2.05836 0.00000 0.00000 -0.00002 -0.00002 2.05833 R19 2.85375 -0.00001 0.00000 -0.00008 -0.00008 2.85367 R20 4.45793 0.00000 0.00000 0.00080 0.00080 4.45873 R21 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R22 2.08948 0.00000 0.00000 -0.00003 -0.00003 2.08945 R23 2.91500 0.00000 0.00000 0.00002 0.00002 2.91502 R24 4.40195 0.00000 0.00000 -0.00041 -0.00041 4.40153 R25 2.10001 0.00000 0.00000 0.00002 0.00002 2.10003 R26 2.08948 0.00000 0.00000 -0.00003 -0.00003 2.08945 R27 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R28 2.07333 0.00000 0.00000 -0.00001 -0.00001 2.07332 A1 2.09697 0.00000 0.00000 -0.00001 -0.00001 2.09696 A2 2.06020 0.00000 0.00000 0.00004 0.00004 2.06025 A3 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A4 2.06028 0.00000 0.00000 -0.00003 -0.00003 2.06025 A5 2.09694 0.00000 0.00000 0.00002 0.00002 2.09696 A6 2.10990 0.00000 0.00000 0.00001 0.00001 2.10991 A7 1.70193 0.00000 0.00000 0.00034 0.00034 1.70227 A8 2.09465 0.00000 0.00000 -0.00016 -0.00016 2.09449 A9 2.16423 0.00000 0.00000 0.00036 0.00036 2.16459 A10 2.09662 0.00000 0.00000 -0.00006 -0.00006 2.09655 A11 1.66204 0.00000 0.00000 0.00026 0.00026 1.66230 A12 1.71235 0.00000 0.00000 -0.00008 -0.00008 1.71227 A13 1.49325 0.00000 0.00000 0.00023 0.00023 1.49348 A14 2.01602 0.00000 0.00000 0.00000 0.00000 2.01603 A15 1.39003 0.00000 0.00000 -0.00007 -0.00007 1.38996 A16 1.88240 0.00000 0.00000 0.00015 0.00015 1.88255 A17 1.77903 -0.00001 0.00000 -0.00017 -0.00017 1.77887 A18 1.90626 0.00001 0.00000 -0.00006 -0.00006 1.90620 A19 2.29970 0.00000 0.00000 -0.00016 -0.00016 2.29954 A20 1.94747 -0.00001 0.00000 -0.00015 -0.00015 1.94733 A21 1.90612 0.00000 0.00000 0.00007 0.00007 1.90620 A22 1.88268 0.00000 0.00000 -0.00014 -0.00014 1.88255 A23 2.29943 0.00000 0.00000 0.00011 0.00011 2.29954 A24 1.77907 -0.00001 0.00000 -0.00020 -0.00020 1.77887 A25 1.94723 0.00000 0.00000 0.00010 0.00010 1.94733 A26 1.86979 0.00000 0.00000 -0.00002 -0.00002 1.86977 A27 1.86980 0.00000 0.00000 -0.00002 -0.00002 1.86977 A28 1.70252 0.00000 0.00000 -0.00025 -0.00025 1.70227 A29 2.09649 0.00000 0.00000 0.00006 0.00006 2.09655 A30 2.09437 0.00000 0.00000 0.00013 0.00013 2.09450 A31 2.16495 0.00000 0.00000 -0.00036 -0.00036 2.16459 A32 1.71214 0.00000 0.00000 0.00014 0.00014 1.71227 A33 1.66267 0.00000 0.00000 -0.00037 -0.00037 1.66230 A34 2.01601 0.00000 0.00000 0.00001 0.00001 2.01603 A35 1.38980 0.00000 0.00000 0.00016 0.00016 1.38996 A36 1.49374 0.00000 0.00000 -0.00026 -0.00026 1.49348 A37 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A38 1.93892 0.00000 0.00000 0.00002 0.00002 1.93894 A39 1.96886 0.00000 0.00000 0.00003 0.00003 1.96889 A40 1.83861 0.00000 0.00000 -0.00006 -0.00006 1.83855 A41 1.90611 0.00000 0.00000 -0.00006 -0.00006 1.90605 A42 1.92706 0.00000 0.00000 0.00007 0.00007 1.92713 A43 1.69700 0.00000 0.00000 0.00021 0.00021 1.69721 A44 1.96891 0.00000 0.00000 -0.00001 -0.00001 1.96889 A45 1.87884 0.00000 0.00000 -0.00010 -0.00010 1.87874 A46 1.93886 0.00000 0.00000 0.00008 0.00008 1.93894 A47 1.90611 0.00000 0.00000 -0.00006 -0.00006 1.90605 A48 1.92707 0.00000 0.00000 0.00006 0.00006 1.92713 A49 1.83852 0.00000 0.00000 0.00003 0.00003 1.83855 A50 1.85875 0.00000 0.00000 -0.00001 -0.00001 1.85873 A51 1.89737 0.00000 0.00000 0.00004 0.00004 1.89741 A52 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A53 1.89745 0.00000 0.00000 -0.00004 -0.00004 1.89741 A54 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A55 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 A56 1.77882 0.00000 0.00000 0.00006 0.00006 1.77888 A57 0.96187 0.00000 0.00000 -0.00006 -0.00006 0.96181 D1 -2.95170 0.00000 0.00000 0.00003 0.00003 -2.95167 D2 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D3 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D4 2.95145 0.00000 0.00000 0.00022 0.00022 2.95167 D5 -1.13646 0.00000 0.00000 0.00021 0.00021 -1.13626 D6 -2.95081 0.00000 0.00000 0.00018 0.00018 -2.95063 D7 0.61872 0.00000 0.00000 -0.00035 -0.00035 0.61837 D8 -1.23875 0.00000 0.00000 0.00020 0.00020 -1.23855 D9 1.81353 0.00000 0.00000 0.00041 0.00041 1.81394 D10 -0.00081 0.00000 0.00000 0.00039 0.00039 -0.00043 D11 -2.71447 0.00000 0.00000 -0.00015 -0.00015 -2.71462 D12 1.71125 0.00000 0.00000 0.00040 0.00040 1.71166 D13 1.13613 0.00000 0.00000 0.00013 0.00013 1.13626 D14 -0.61802 0.00000 0.00000 -0.00035 -0.00035 -0.61837 D15 1.23841 0.00000 0.00000 0.00013 0.00013 1.23854 D16 2.95040 0.00000 0.00000 0.00023 0.00023 2.95063 D17 -1.81407 0.00000 0.00000 0.00013 0.00013 -1.81394 D18 2.71496 0.00000 0.00000 -0.00035 -0.00035 2.71462 D19 -1.71179 0.00000 0.00000 0.00014 0.00014 -1.71166 D20 0.00019 0.00000 0.00000 0.00023 0.00023 0.00043 D21 -0.99948 0.00000 0.00000 0.00015 0.00015 -0.99933 D22 1.00647 0.00000 0.00000 0.00006 0.00006 1.00654 D23 1.11668 0.00000 0.00000 0.00011 0.00011 1.11678 D24 3.12263 0.00000 0.00000 0.00002 0.00002 3.12265 D25 -3.12909 0.00000 0.00000 0.00015 0.00015 -3.12894 D26 -1.12314 0.00000 0.00000 0.00006 0.00006 -1.12307 D27 0.58779 0.00000 0.00000 0.00063 0.00063 0.58842 D28 -1.51637 0.00000 0.00000 0.00079 0.00079 -1.51558 D29 2.76232 0.00000 0.00000 0.00076 0.00076 2.76309 D30 -1.18895 0.00000 0.00000 0.00010 0.00010 -1.18885 D31 2.99008 0.00000 0.00000 0.00026 0.00026 2.99034 D32 0.98558 0.00000 0.00000 0.00023 0.00023 0.98582 D33 -1.63011 0.00000 0.00000 0.00009 0.00009 -1.63001 D34 2.54892 0.00000 0.00000 0.00025 0.00025 2.54917 D35 0.54443 0.00000 0.00000 0.00023 0.00023 0.54465 D36 -2.96175 0.00000 0.00000 0.00006 0.00006 -2.96169 D37 1.21727 0.00000 0.00000 0.00022 0.00022 1.21749 D38 -0.78722 0.00000 0.00000 0.00019 0.00019 -0.78703 D39 1.92044 -0.00001 0.00000 -0.00042 -0.00042 1.92002 D40 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D41 -1.80782 -0.00001 0.00000 0.00017 0.00017 -1.80765 D42 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D43 -1.92001 0.00001 0.00000 -0.00001 -0.00001 -1.92002 D44 2.55519 0.00000 0.00000 0.00032 0.00032 2.55551 D45 -2.55604 0.00000 0.00000 0.00053 0.00053 -2.55551 D46 1.80686 0.00001 0.00000 0.00079 0.00079 1.80765 D47 -0.00112 0.00000 0.00000 0.00112 0.00112 0.00000 D48 -1.89221 0.00000 0.00000 0.00031 0.00031 -1.89190 D49 0.09613 0.00000 0.00000 0.00038 0.00038 0.09651 D50 2.77864 0.00000 0.00000 -0.00026 -0.00026 2.77837 D51 -0.09657 0.00000 0.00000 0.00006 0.00006 -0.09651 D52 1.89206 0.00000 0.00000 -0.00016 -0.00016 1.89190 D53 -2.77796 0.00000 0.00000 -0.00041 -0.00041 -2.77837 D54 0.99925 0.00000 0.00000 0.00009 0.00009 0.99933 D55 3.12882 0.00000 0.00000 0.00012 0.00012 3.12894 D56 -1.11686 0.00000 0.00000 0.00008 0.00008 -1.11678 D57 -1.00668 0.00000 0.00000 0.00015 0.00015 -1.00654 D58 1.12289 0.00000 0.00000 0.00018 0.00018 1.12307 D59 -3.12279 0.00000 0.00000 0.00014 0.00014 -3.12265 D60 1.22443 0.00001 0.00000 -0.00041 -0.00041 1.22402 D61 -2.51411 0.00001 0.00000 0.00019 0.00019 -2.51392 D62 -0.15233 0.00000 0.00000 -0.00033 -0.00033 -0.15266 D63 1.88932 0.00000 0.00000 -0.00036 -0.00036 1.88896 D64 -2.17519 0.00000 0.00000 -0.00033 -0.00033 -2.17551 D65 0.15249 0.00000 0.00000 0.00017 0.00017 0.15266 D66 -1.88910 0.00000 0.00000 0.00014 0.00014 -1.88896 D67 2.17535 0.00000 0.00000 0.00016 0.00016 2.17551 D68 1.51502 0.00000 0.00000 0.00057 0.00057 1.51558 D69 -2.76359 0.00000 0.00000 0.00050 0.00050 -2.76308 D70 -0.58905 0.00000 0.00000 0.00063 0.00063 -0.58842 D71 -2.99041 0.00000 0.00000 0.00008 0.00008 -2.99033 D72 -0.98583 0.00000 0.00000 0.00001 0.00001 -0.98582 D73 1.18871 0.00000 0.00000 0.00014 0.00014 1.18885 D74 -1.21753 0.00000 0.00000 0.00005 0.00005 -1.21749 D75 0.78705 0.00000 0.00000 -0.00002 -0.00002 0.78703 D76 2.96159 0.00000 0.00000 0.00011 0.00011 2.96169 D77 -2.54917 0.00000 0.00000 0.00001 0.00001 -2.54917 D78 -0.54459 0.00000 0.00000 -0.00006 -0.00006 -0.54465 D79 1.62995 0.00000 0.00000 0.00007 0.00007 1.63001 D80 2.44027 0.00000 0.00000 -0.00010 -0.00010 2.44017 D81 -1.75770 0.00000 0.00000 0.00001 0.00001 -1.75768 D82 0.28349 0.00000 0.00000 0.00006 0.00006 0.28356 D83 0.55541 0.00000 0.00000 0.00023 0.00023 0.55565 D84 2.58483 0.00000 0.00000 0.00021 0.00021 2.58504 D85 -1.64255 0.00000 0.00000 0.00013 0.00013 -1.64241 D86 0.00073 0.00000 0.00000 -0.00073 -0.00073 0.00000 D87 2.08922 0.00000 0.00000 -0.00091 -0.00091 2.08831 D88 -2.18023 0.00000 0.00000 -0.00088 -0.00088 -2.18111 D89 -2.08760 0.00000 0.00000 -0.00071 -0.00071 -2.08831 D90 0.00089 0.00000 0.00000 -0.00089 -0.00089 0.00000 D91 2.01462 0.00000 0.00000 -0.00085 -0.00085 2.01377 D92 2.18174 0.00000 0.00000 -0.00063 -0.00063 2.18111 D93 -2.01296 0.00000 0.00000 -0.00081 -0.00081 -2.01377 D94 0.00078 0.00000 0.00000 -0.00078 -0.00078 0.00000 D95 0.44027 0.00000 0.00000 0.00021 0.00021 0.44048 D96 -0.39406 0.00000 0.00000 -0.00009 -0.00009 -0.39415 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001422 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-2.951097D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 -DE/DX = 0.0 ! ! R2 R(1,7) 1.086 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3883 -DE/DX = 0.0 ! ! R5 R(2,6) 1.086 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1427 -DE/DX = 0.0 ! ! R7 R(3,15) 1.5101 -DE/DX = 0.0 ! ! R8 R(3,20) 2.3594 -DE/DX = 0.0 ! ! R9 R(3,23) 1.0892 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3994 -DE/DX = 0.0 ! ! R11 R(4,8) 1.4114 -DE/DX = 0.0 ! ! R12 R(4,20) 1.0732 -DE/DX = 0.0 ! ! R13 R(5,9) 1.4115 -DE/DX = 0.0 ! ! R14 R(5,10) 2.1414 -DE/DX = 0.0 ! ! R15 R(5,19) 1.0733 -DE/DX = 0.0 ! ! R16 R(8,16) 1.4531 -DE/DX = 0.0 ! ! R17 R(9,16) 1.453 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0892 -DE/DX = 0.0 ! ! R19 R(10,12) 1.5101 -DE/DX = 0.0 ! ! R20 R(10,19) 2.359 -DE/DX = 0.0 ! ! R21 R(12,13) 1.1113 -DE/DX = 0.0 ! ! R22 R(12,14) 1.1057 -DE/DX = 0.0 ! ! R23 R(12,15) 1.5426 -DE/DX = 0.0 ! ! R24 R(14,19) 2.3294 -DE/DX = 0.0 ! ! R25 R(15,21) 1.1113 -DE/DX = 0.0 ! ! R26 R(15,22) 1.1057 -DE/DX = 0.0 ! ! R27 R(16,17) 1.0979 -DE/DX = 0.0 ! ! R28 R(16,18) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.1476 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.0408 -DE/DX = 0.0 ! ! A3 A(7,1,10) 120.8889 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0451 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.1457 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.8886 -DE/DX = 0.0 ! ! A7 A(2,3,4) 97.5133 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.0148 -DE/DX = 0.0 ! ! A9 A(2,3,20) 124.0013 -DE/DX = 0.0 ! ! A10 A(2,3,23) 120.1273 -DE/DX = 0.0 ! ! A11 A(4,3,15) 95.2277 -DE/DX = 0.0 ! ! A12 A(4,3,23) 98.1107 -DE/DX = 0.0 ! ! A13 A(15,3,20) 85.5571 -DE/DX = 0.0 ! ! A14 A(15,3,23) 115.5097 -DE/DX = 0.0 ! ! A15 A(20,3,23) 79.6431 -DE/DX = 0.0 ! ! A16 A(3,4,5) 107.8534 -DE/DX = 0.0 ! ! A17 A(3,4,8) 101.931 -DE/DX = 0.0 ! ! A18 A(5,4,8) 109.2205 -DE/DX = 0.0 ! ! A19 A(5,4,20) 131.7631 -DE/DX = 0.0 ! ! A20 A(8,4,20) 111.5819 -DE/DX = 0.0 ! ! A21 A(4,5,9) 109.2129 -DE/DX = 0.0 ! ! A22 A(4,5,10) 107.8698 -DE/DX = 0.0 ! ! A23 A(4,5,19) 131.7476 -DE/DX = 0.0 ! ! A24 A(9,5,10) 101.933 -DE/DX = 0.0 ! ! A25 A(9,5,19) 111.5679 -DE/DX = 0.0 ! ! A26 A(4,8,16) 107.1313 -DE/DX = 0.0 ! ! A27 A(5,9,16) 107.1315 -DE/DX = 0.0 ! ! A28 A(1,10,5) 97.5471 -DE/DX = 0.0 ! ! A29 A(1,10,11) 120.1202 -DE/DX = 0.0 ! ! A30 A(1,10,12) 119.9985 -DE/DX = 0.0 ! ! A31 A(1,10,19) 124.0425 -DE/DX = 0.0 ! ! A32 A(5,10,11) 98.0982 -DE/DX = 0.0 ! ! A33 A(5,10,12) 95.2637 -DE/DX = 0.0 ! ! A34 A(11,10,12) 115.5091 -DE/DX = 0.0 ! ! A35 A(11,10,19) 79.6298 -DE/DX = 0.0 ! ! A36 A(12,10,19) 85.5852 -DE/DX = 0.0 ! ! A37 A(10,12,13) 107.6438 -DE/DX = 0.0 ! ! A38 A(10,12,14) 111.0921 -DE/DX = 0.0 ! ! A39 A(10,12,15) 112.8075 -DE/DX = 0.0 ! ! A40 A(13,12,14) 105.3448 -DE/DX = 0.0 ! ! A41 A(13,12,15) 109.2122 -DE/DX = 0.0 ! ! A42 A(14,12,15) 110.4126 -DE/DX = 0.0 ! ! A43 A(12,14,19) 97.2309 -DE/DX = 0.0 ! ! A44 A(3,15,12) 112.81 -DE/DX = 0.0 ! ! A45 A(3,15,21) 107.6496 -DE/DX = 0.0 ! ! A46 A(3,15,22) 111.0884 -DE/DX = 0.0 ! ! A47 A(12,15,21) 109.2123 -DE/DX = 0.0 ! ! A48 A(12,15,22) 110.413 -DE/DX = 0.0 ! ! A49 A(21,15,22) 105.3394 -DE/DX = 0.0 ! ! A50 A(8,16,9) 106.4984 -DE/DX = 0.0 ! ! A51 A(8,16,17) 108.7112 -DE/DX = 0.0 ! ! A52 A(8,16,18) 108.0662 -DE/DX = 0.0 ! ! A53 A(9,16,17) 108.716 -DE/DX = 0.0 ! ! A54 A(9,16,18) 108.0663 -DE/DX = 0.0 ! ! A55 A(17,16,18) 116.3553 -DE/DX = 0.0 ! ! A56 A(5,19,14) 101.9187 -DE/DX = 0.0 ! ! A57 A(10,19,14) 55.1113 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -169.1201 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -0.0013 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -0.0133 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) 169.1055 -DE/DX = 0.0 ! ! D5 D(2,1,10,5) -65.1146 -DE/DX = 0.0 ! ! D6 D(2,1,10,11) -169.0689 -DE/DX = 0.0 ! ! D7 D(2,1,10,12) 35.45 -DE/DX = 0.0 ! ! D8 D(2,1,10,19) -70.975 -DE/DX = 0.0 ! ! D9 D(7,1,10,5) 103.9078 -DE/DX = 0.0 ! ! D10 D(7,1,10,11) -0.0465 -DE/DX = 0.0 ! ! D11 D(7,1,10,12) -155.5276 -DE/DX = 0.0 ! ! D12 D(7,1,10,19) 98.0474 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 65.0956 -DE/DX = 0.0 ! ! D14 D(1,2,3,15) -35.4097 -DE/DX = 0.0 ! ! D15 D(1,2,3,20) 70.9558 -DE/DX = 0.0 ! ! D16 D(1,2,3,23) 169.0453 -DE/DX = 0.0 ! ! D17 D(6,2,3,4) -103.9387 -DE/DX = 0.0 ! ! D18 D(6,2,3,15) 155.556 -DE/DX = 0.0 ! ! D19 D(6,2,3,20) -98.0785 -DE/DX = 0.0 ! ! D20 D(6,2,3,23) 0.011 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -57.2662 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) 57.6666 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) 63.9809 -DE/DX = 0.0 ! ! D24 D(15,3,4,8) 178.9136 -DE/DX = 0.0 ! ! D25 D(23,3,4,5) -179.2837 -DE/DX = 0.0 ! ! D26 D(23,3,4,8) -64.351 -DE/DX = 0.0 ! ! D27 D(2,3,15,12) 33.6781 -DE/DX = 0.0 ! ! D28 D(2,3,15,21) -86.8815 -DE/DX = 0.0 ! ! D29 D(2,3,15,22) 158.2695 -DE/DX = 0.0 ! ! D30 D(4,3,15,12) -68.1217 -DE/DX = 0.0 ! ! D31 D(4,3,15,21) 171.3187 -DE/DX = 0.0 ! ! D32 D(4,3,15,22) 56.4697 -DE/DX = 0.0 ! ! D33 D(20,3,15,12) -93.3981 -DE/DX = 0.0 ! ! D34 D(20,3,15,21) 146.0423 -DE/DX = 0.0 ! ! D35 D(20,3,15,22) 31.1933 -DE/DX = 0.0 ! ! D36 D(23,3,15,12) -169.6959 -DE/DX = 0.0 ! ! D37 D(23,3,15,21) 69.7445 -DE/DX = 0.0 ! ! D38 D(23,3,15,22) -45.1045 -DE/DX = 0.0 ! ! D39 D(3,4,5,9) 110.0333 -DE/DX = 0.0 ! ! D40 D(3,4,5,10) 0.009 -DE/DX = 0.0 ! ! D41 D(3,4,5,19) -103.5807 -DE/DX = 0.0 ! ! D42 D(8,4,5,9) 0.0158 -DE/DX = 0.0 ! ! D43 D(8,4,5,10) -110.0085 -DE/DX = 0.0 ! ! D44 D(8,4,5,19) 146.4018 -DE/DX = 0.0 ! ! D45 D(20,4,5,9) -146.4503 -DE/DX = 0.0 ! ! D46 D(20,4,5,10) 103.5254 -DE/DX = 0.0 ! ! D47 D(20,4,5,19) -0.0644 -DE/DX = 0.0 ! ! D48 D(3,4,8,16) -108.4156 -DE/DX = 0.0 ! ! D49 D(5,4,8,16) 5.5078 -DE/DX = 0.0 ! ! D50 D(20,4,8,16) 159.2042 -DE/DX = 0.0 ! ! D51 D(4,5,9,16) -5.533 -DE/DX = 0.0 ! ! D52 D(10,5,9,16) 108.407 -DE/DX = 0.0 ! ! D53 D(19,5,9,16) -159.1656 -DE/DX = 0.0 ! ! D54 D(4,5,10,1) 57.2527 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) 179.2684 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) -63.9916 -DE/DX = 0.0 ! ! D57 D(9,5,10,1) -57.6787 -DE/DX = 0.0 ! ! D58 D(9,5,10,11) 64.337 -DE/DX = 0.0 ! ! D59 D(9,5,10,12) -178.923 -DE/DX = 0.0 ! ! D60 D(4,5,19,14) 70.1545 -DE/DX = 0.0 ! ! D61 D(9,5,19,14) -144.048 -DE/DX = 0.0 ! ! D62 D(4,8,16,9) -8.7278 -DE/DX = 0.0 ! ! D63 D(4,8,16,17) 108.2502 -DE/DX = 0.0 ! ! D64 D(4,8,16,18) -124.629 -DE/DX = 0.0 ! ! D65 D(5,9,16,8) 8.7371 -DE/DX = 0.0 ! ! D66 D(5,9,16,17) -108.2376 -DE/DX = 0.0 ! ! D67 D(5,9,16,18) 124.6383 -DE/DX = 0.0 ! ! D68 D(1,10,12,13) 86.804 -DE/DX = 0.0 ! ! D69 D(1,10,12,14) -158.3419 -DE/DX = 0.0 ! ! D70 D(1,10,12,15) -33.75 -DE/DX = 0.0 ! ! D71 D(5,10,12,13) -171.338 -DE/DX = 0.0 ! ! D72 D(5,10,12,14) -56.4839 -DE/DX = 0.0 ! ! D73 D(5,10,12,15) 68.108 -DE/DX = 0.0 ! ! D74 D(11,10,12,13) -69.7596 -DE/DX = 0.0 ! ! D75 D(11,10,12,14) 45.0945 -DE/DX = 0.0 ! ! D76 D(11,10,12,15) 169.6864 -DE/DX = 0.0 ! ! D77 D(19,10,12,13) -146.0569 -DE/DX = 0.0 ! ! D78 D(19,10,12,14) -31.2028 -DE/DX = 0.0 ! ! D79 D(19,10,12,15) 93.3891 -DE/DX = 0.0 ! ! D80 D(1,10,19,14) 139.8174 -DE/DX = 0.0 ! ! D81 D(11,10,19,14) -100.7085 -DE/DX = 0.0 ! ! D82 D(12,10,19,14) 16.243 -DE/DX = 0.0 ! ! D83 D(10,12,14,19) 31.8229 -DE/DX = 0.0 ! ! D84 D(13,12,14,19) 148.1001 -DE/DX = 0.0 ! ! D85 D(15,12,14,19) -94.111 -DE/DX = 0.0 ! ! D86 D(10,12,15,3) 0.0419 -DE/DX = 0.0 ! ! D87 D(10,12,15,21) 119.7034 -DE/DX = 0.0 ! ! D88 D(10,12,15,22) -124.9181 -DE/DX = 0.0 ! ! D89 D(13,12,15,3) -119.6107 -DE/DX = 0.0 ! ! D90 D(13,12,15,21) 0.0508 -DE/DX = 0.0 ! ! D91 D(13,12,15,22) 115.4294 -DE/DX = 0.0 ! ! D92 D(14,12,15,3) 125.0045 -DE/DX = 0.0 ! ! D93 D(14,12,15,21) -115.334 -DE/DX = 0.0 ! ! D94 D(14,12,15,22) 0.0446 -DE/DX = 0.0 ! ! D95 D(12,14,19,5) 25.2257 -DE/DX = 0.0 ! ! 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41,0.00000211,-0.00000636,-0.00000457,-0.00000244,-0.00000049,0.,0.000 00267,-0.00000207|||@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 16:35:16 2017.