Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 17156. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\exo_bb_ts_pm6_4.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45631 1.1165 0. C -2.35069 1.74728 0.8223 C -2.32285 -0.98167 0.79217 C -1.44374 -0.31494 -0.01686 H -0.89215 1.65442 -0.75516 H -0.87107 -0.82443 -0.78547 C -4.12196 1.08288 -0.30072 H -3.79294 1.84268 -0.98135 C -4.11919 -0.29383 -0.31964 H -3.77461 -1.03605 -1.0109 H -2.48782 -2.05437 0.68646 H -2.53088 2.82026 0.74531 C -2.77363 -0.40671 2.10883 H -3.77302 -0.8064 2.37555 H -2.08167 -0.78215 2.89246 C -2.7845 1.13337 2.1276 H -3.78741 1.51175 2.41103 H -2.09189 1.49954 2.91518 O -5.17174 -0.78419 0.48349 O -5.18054 1.5452 0.51312 C -5.85861 0.3713 1.03744 H -6.89057 0.37195 0.66151 H -5.74591 0.35747 2.12889 Add virtual bond connecting atoms C7 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms H8 and C2 Dist= 4.37D+00. Add virtual bond connecting atoms H8 and H12 Dist= 4.44D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.20D+00. Add virtual bond connecting atoms H10 and C3 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3689 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4316 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.3114 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0907 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5063 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3682 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.2217 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.3155 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5058 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0855 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0718 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3768 calculate D2E/DX2 analytically ! ! R16 R(7,20) 1.413 calculate D2E/DX2 analytically ! ! R17 R(8,12) 2.3516 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0712 calculate D2E/DX2 analytically ! ! R19 R(9,19) 1.4119 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.1089 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.1108 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.5402 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1088 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1109 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4539 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4535 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0983 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0973 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2644 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.9515 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.8697 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 94.6019 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 87.5899 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 121.253 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 121.3931 calculate D2E/DX2 analytically ! ! A8 A(7,2,12) 97.3565 calculate D2E/DX2 analytically ! ! A9 A(7,2,16) 95.0135 calculate D2E/DX2 analytically ! ! A10 A(8,2,16) 120.8861 calculate D2E/DX2 analytically ! ! A11 A(12,2,16) 114.4893 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 94.1709 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 87.3545 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 121.2828 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 121.5566 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 97.6852 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 94.4341 calculate D2E/DX2 analytically ! ! A18 A(10,3,11) 78.8463 calculate D2E/DX2 analytically ! ! A19 A(10,3,13) 120.1432 calculate D2E/DX2 analytically ! ! A20 A(11,3,13) 114.5254 calculate D2E/DX2 analytically ! ! A21 A(1,4,3) 118.3369 calculate D2E/DX2 analytically ! ! A22 A(1,4,6) 118.8345 calculate D2E/DX2 analytically ! ! A23 A(3,4,6) 121.9354 calculate D2E/DX2 analytically ! ! A24 A(2,7,9) 107.901 calculate D2E/DX2 analytically ! ! A25 A(2,7,20) 102.143 calculate D2E/DX2 analytically ! ! A26 A(8,7,9) 134.3845 calculate D2E/DX2 analytically ! ! A27 A(8,7,20) 111.3322 calculate D2E/DX2 analytically ! ! A28 A(9,7,20) 109.668 calculate D2E/DX2 analytically ! ! A29 A(7,8,12) 89.6085 calculate D2E/DX2 analytically ! ! A30 A(3,9,7) 107.7166 calculate D2E/DX2 analytically ! ! A31 A(3,9,19) 102.1556 calculate D2E/DX2 analytically ! ! A32 A(7,9,10) 134.6151 calculate D2E/DX2 analytically ! ! A33 A(7,9,19) 109.7531 calculate D2E/DX2 analytically ! ! A34 A(10,9,19) 111.4843 calculate D2E/DX2 analytically ! ! A35 A(3,13,14) 110.0293 calculate D2E/DX2 analytically ! ! A36 A(3,13,15) 107.5373 calculate D2E/DX2 analytically ! ! A37 A(3,13,16) 113.239 calculate D2E/DX2 analytically ! ! A38 A(14,13,15) 105.6594 calculate D2E/DX2 analytically ! ! A39 A(14,13,16) 110.5548 calculate D2E/DX2 analytically ! ! A40 A(15,13,16) 109.4965 calculate D2E/DX2 analytically ! ! A41 A(2,16,13) 113.2615 calculate D2E/DX2 analytically ! ! A42 A(2,16,17) 110.0562 calculate D2E/DX2 analytically ! ! A43 A(2,16,18) 107.4854 calculate D2E/DX2 analytically ! ! A44 A(13,16,17) 110.5319 calculate D2E/DX2 analytically ! ! A45 A(13,16,18) 109.5012 calculate D2E/DX2 analytically ! ! A46 A(17,16,18) 105.6789 calculate D2E/DX2 analytically ! ! A47 A(9,19,21) 107.0323 calculate D2E/DX2 analytically ! ! A48 A(7,20,21) 107.0378 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 106.5009 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 108.2978 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 108.6889 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 108.3228 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 108.7271 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 115.9096 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -67.2924 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -93.7443 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -168.7774 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 31.4403 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 101.6343 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 75.1824 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) 0.1493 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -159.633 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.1952 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 169.202 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -169.4703 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -0.0731 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 58.545 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,20) 174.0943 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.097 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -63.5477 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,9) -63.5727 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,20) 51.9766 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,13) -30.1124 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) -154.3999 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,18) 90.9776 calculate D2E/DX2 analytically ! ! D22 D(7,2,16,13) 68.392 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,17) -55.8955 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,18) -170.518 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,13) 77.8032 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,17) -46.4844 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,18) -161.1069 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,13) 168.8316 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,17) 44.5441 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,18) -70.0784 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 66.8376 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) -102.2135 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,1) 93.1987 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,6) -75.8524 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,1) 168.445 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,6) -0.6061 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -30.9649 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,6) 159.984 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,7) -58.2463 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,19) -173.8245 calculate D2E/DX2 analytically ! ! D41 D(11,3,9,7) 179.3961 calculate D2E/DX2 analytically ! ! D42 D(11,3,9,19) 63.818 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,7) 63.8917 calculate D2E/DX2 analytically ! ! D44 D(13,3,9,19) -51.6865 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,14) 153.7003 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,15) -91.6858 calculate D2E/DX2 analytically ! ! D47 D(4,3,13,16) 29.4201 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,14) 56.0437 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,15) 170.6576 calculate D2E/DX2 analytically ! ! D50 D(9,3,13,16) -68.2365 calculate D2E/DX2 analytically ! ! D51 D(10,3,13,14) 46.6028 calculate D2E/DX2 analytically ! ! D52 D(10,3,13,15) 161.2168 calculate D2E/DX2 analytically ! ! D53 D(10,3,13,16) -77.6774 calculate D2E/DX2 analytically ! ! D54 D(11,3,13,14) -44.49 calculate D2E/DX2 analytically ! ! D55 D(11,3,13,15) 70.1239 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,16) -168.7702 calculate D2E/DX2 analytically ! ! D57 D(9,7,8,12) -126.9388 calculate D2E/DX2 analytically ! ! D58 D(12,7,8,2) 19.5558 calculate D2E/DX2 analytically ! ! D59 D(20,7,8,12) 80.4609 calculate D2E/DX2 analytically ! ! D60 D(2,7,9,3) -0.1528 calculate D2E/DX2 analytically ! ! D61 D(2,7,9,10) -95.4037 calculate D2E/DX2 analytically ! ! D62 D(2,7,9,19) 110.3094 calculate D2E/DX2 analytically ! ! D63 D(8,7,9,3) 96.4271 calculate D2E/DX2 analytically ! ! D64 D(8,7,9,10) 1.1761 calculate D2E/DX2 analytically ! ! D65 D(8,7,9,19) -153.1108 calculate D2E/DX2 analytically ! ! D66 D(20,7,9,3) -110.6523 calculate D2E/DX2 analytically ! ! D67 D(20,7,9,10) 154.0968 calculate D2E/DX2 analytically ! ! D68 D(20,7,9,19) -0.1901 calculate D2E/DX2 analytically ! ! D69 D(2,7,20,21) -113.5671 calculate D2E/DX2 analytically ! ! D70 D(8,7,20,21) 160.2455 calculate D2E/DX2 analytically ! ! D71 D(9,7,20,21) 0.6876 calculate D2E/DX2 analytically ! ! D72 D(3,9,19,21) 113.6989 calculate D2E/DX2 analytically ! ! D73 D(7,9,19,21) -0.3865 calculate D2E/DX2 analytically ! ! D74 D(10,9,19,21) -161.0021 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,2) 0.378 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,17) 124.4063 calculate D2E/DX2 analytically ! ! D77 D(3,13,16,18) -119.5681 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,2) -123.6156 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,17) 0.4127 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,18) 116.4382 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,2) 120.3721 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,17) -115.5996 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,18) 0.4259 calculate D2E/DX2 analytically ! ! D84 D(9,19,21,20) 0.7898 calculate D2E/DX2 analytically ! ! D85 D(9,19,21,22) 117.1038 calculate D2E/DX2 analytically ! ! D86 D(9,19,21,23) -116.1912 calculate D2E/DX2 analytically ! ! D87 D(7,20,21,19) -0.9004 calculate D2E/DX2 analytically ! ! D88 D(7,20,21,22) -117.1977 calculate D2E/DX2 analytically ! ! D89 D(7,20,21,23) 116.0552 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 -1.456311 1.116505 0.000000 2 6 0 -2.350687 1.747282 0.822303 3 6 0 -2.322853 -0.981668 0.792170 4 6 0 -1.443744 -0.314940 -0.016862 5 1 0 -0.892147 1.654418 -0.755158 6 1 0 -0.871070 -0.824426 -0.785467 7 6 0 -4.121957 1.082880 -0.300717 8 1 0 -3.792945 1.842676 -0.981350 9 6 0 -4.119194 -0.293829 -0.319644 10 1 0 -3.774614 -1.036052 -1.010899 11 1 0 -2.487816 -2.054370 0.686459 12 1 0 -2.530883 2.820265 0.745310 13 6 0 -2.773634 -0.406714 2.108827 14 1 0 -3.773022 -0.806395 2.375552 15 1 0 -2.081671 -0.782145 2.892460 16 6 0 -2.784502 1.133374 2.127604 17 1 0 -3.787415 1.511752 2.411031 18 1 0 -2.091886 1.499540 2.915184 19 8 0 -5.171738 -0.784190 0.483494 20 8 0 -5.180540 1.545197 0.513121 21 6 0 -5.858608 0.371299 1.037444 22 1 0 -6.890574 0.371952 0.661508 23 1 0 -5.745913 0.357467 2.128890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368930 0.000000 3 C 2.404321 2.729258 0.000000 4 C 1.431599 2.404060 1.368171 0.000000 5 H 1.085309 2.150429 3.374921 2.174330 0.000000 6 H 2.174093 3.374592 2.149730 1.085488 2.479119 7 C 2.682765 2.200000 2.948480 3.034353 3.311321 8 H 2.636329 2.311357 3.644649 3.332310 2.915687 9 C 3.030208 2.932200 2.221732 2.692611 3.794624 10 H 3.321136 3.624244 2.315518 2.634590 3.951284 11 H 3.404361 3.806549 1.090448 2.147176 4.287135 12 H 2.147787 1.090730 3.807908 3.404745 2.509195 13 C 2.915937 2.544352 1.505776 2.509100 3.998833 14 H 3.835093 3.310119 2.154254 3.375012 4.914915 15 H 3.516002 3.279622 2.123487 3.014861 4.544989 16 C 2.508201 1.506283 2.543601 2.914443 3.487522 17 H 3.376883 2.154929 3.314030 3.837221 4.292748 18 H 3.008150 2.123324 3.273672 3.508464 3.864553 19 O 4.201286 3.805453 2.872355 3.790579 5.078973 20 O 3.783775 2.853857 3.824825 4.207688 4.473341 21 C 4.583867 3.774271 3.793711 4.590589 5.433742 22 H 5.524777 4.746363 4.765861 5.531723 6.295458 23 H 4.848608 3.894395 3.911195 4.854384 5.793001 6 7 8 9 10 6 H 0.000000 7 C 3.800140 0.000000 8 H 3.960954 1.071821 0.000000 9 C 3.323979 1.376842 2.260298 0.000000 10 H 2.919961 2.261610 2.878938 1.071197 0.000000 11 H 2.508624 3.672502 4.435303 2.602526 2.360899 12 H 4.287427 2.577634 2.351560 3.654373 4.416143 13 C 3.488721 3.137319 3.955748 2.778623 3.336273 14 H 4.291118 3.294470 4.276303 2.765256 3.394230 15 H 3.872272 4.223442 4.982424 3.835044 4.262245 16 C 3.997522 2.772738 3.344497 3.131666 3.941692 17 H 4.917357 2.765760 3.408488 3.290408 4.266272 18 H 4.537183 3.825809 4.265480 4.217850 4.967386 19 O 4.484153 2.281004 3.308665 1.411855 2.061213 20 O 5.086548 1.413035 2.060912 2.280783 3.310908 21 C 5.443188 2.304990 3.241519 2.304267 3.243359 22 H 6.305512 3.016046 3.802278 3.014377 3.806393 23 H 5.801245 3.011054 3.961505 3.010933 3.960579 11 12 13 14 15 11 H 0.000000 12 H 4.875180 0.000000 13 C 2.195357 3.511624 0.000000 14 H 2.462160 4.165725 1.108902 0.000000 15 H 2.578750 4.217748 1.110784 1.768743 0.000000 16 C 3.510931 2.195600 1.540241 2.191199 2.179034 17 H 4.168973 2.462865 2.190797 2.318463 2.898845 18 H 4.213579 2.577865 2.179173 2.904265 2.281821 19 O 2.976237 4.476020 2.921489 2.353037 3.918116 20 O 4.498632 2.949643 3.485603 3.313569 4.547611 21 C 4.167649 4.142044 3.357116 2.743568 4.363115 22 H 5.027120 5.000816 4.432860 3.747743 5.425370 23 H 4.302646 4.279730 3.069009 2.303848 3.912598 16 17 18 19 20 16 C 0.000000 17 H 1.108754 0.000000 18 H 1.110890 1.768937 0.000000 19 O 3.475492 3.301984 4.540267 0.000000 20 O 2.918416 2.354565 3.913026 2.329592 0.000000 21 C 3.349528 2.734450 4.357411 1.453893 1.453522 22 H 4.425949 3.740263 5.420140 2.079123 2.079120 23 H 3.061370 2.290784 3.908261 2.083359 2.083521 21 22 23 21 C 0.000000 22 H 1.098309 0.000000 23 H 1.097336 1.861093 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018410 0.733970 -0.692234 2 6 0 1.124034 1.364747 0.130069 3 6 0 1.151868 -1.364203 0.099936 4 6 0 2.030977 -0.697475 -0.709096 5 1 0 2.582574 1.271883 -1.447392 6 1 0 2.603651 -1.206961 -1.477701 7 6 0 -0.647236 0.700345 -0.992951 8 1 0 -0.318224 1.460141 -1.673584 9 6 0 -0.644473 -0.676364 -1.011878 10 1 0 -0.299893 -1.418587 -1.703133 11 1 0 0.986905 -2.436905 -0.005775 12 1 0 0.943838 2.437730 0.053076 13 6 0 0.701087 -0.789249 1.416593 14 1 0 -0.298301 -1.188930 1.683318 15 1 0 1.393050 -1.164680 2.200226 16 6 0 0.690219 0.750839 1.435370 17 1 0 -0.312694 1.129217 1.718797 18 1 0 1.382835 1.117005 2.222950 19 8 0 -1.697017 -1.166725 -0.208740 20 8 0 -1.705819 1.162662 -0.179113 21 6 0 -2.383887 -0.011236 0.345210 22 1 0 -3.415853 -0.010583 -0.030726 23 1 0 -2.271192 -0.025068 1.436656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9003322 1.0893183 1.0124559 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.814242039501 1.387002348948 -1.308132725963 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.124116306773 2.578998083219 0.245794742287 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.176715086304 -2.577970045668 0.188851624725 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.837990302481 -1.318036674685 -1.339997288016 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 4.880357465476 2.403510631695 -2.735174533021 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.920187352481 -2.280825653352 -2.792450242382 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -1.223098865967 1.323460168684 -1.876405499466 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -0.601356331167 2.759266542708 -3.162615466470 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 -1.217877480849 -1.278142805851 -1.912172345983 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.566715611264 -2.680740987406 -3.218454983971 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 1.864980250199 -4.605083056471 -0.010913214508 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.783595160562 4.606642089061 0.100299058138 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 1.324862420405 -1.491464470174 2.676972765672 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -0.563707179239 -2.246752152823 3.181009968466 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 2.632483004078 -2.200926205875 4.157824524364 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 1.304324796458 1.418880069802 2.712456153269 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -0.590906128390 2.133910812197 3.248055561935 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 2.613179332613 2.110833565105 4.200766661007 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.206897358083 -2.204790857002 -0.394461479069 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.223530849011 2.197112630043 -0.338474562930 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.504893607251 -0.021233133269 0.652352312243 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -6.455026725735 -0.019999195934 -0.058063771250 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -4.291930919984 -0.047371819261 2.714886341076 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0093119703 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) = -0.866016282777E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.17D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.32D-04 Max=8.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.45D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.06D-05 Max=4.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.41D-06 Max=8.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.52D-06 Max=1.75D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=3.38D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=7.75D-08 Max=1.09D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.27D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.82D-09 Max=1.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17292 -1.08429 -1.06312 -0.97352 -0.94878 Alpha occ. eigenvalues -- -0.94739 -0.87460 -0.80683 -0.78806 -0.76290 Alpha occ. eigenvalues -- -0.65845 -0.64653 -0.62595 -0.59751 -0.57453 Alpha occ. eigenvalues -- -0.57107 -0.55783 -0.52711 -0.50722 -0.50212 Alpha occ. eigenvalues -- -0.48951 -0.48859 -0.47560 -0.46274 -0.43247 Alpha occ. eigenvalues -- -0.42566 -0.42223 -0.39471 -0.31184 -0.30413 Alpha virt. eigenvalues -- 0.01580 0.01872 0.05795 0.07776 0.08414 Alpha virt. eigenvalues -- 0.10730 0.15033 0.15315 0.15862 0.16955 Alpha virt. eigenvalues -- 0.17702 0.17734 0.18325 0.18433 0.19881 Alpha virt. eigenvalues -- 0.20469 0.20848 0.20876 0.21645 0.21737 Alpha virt. eigenvalues -- 0.22332 0.23063 0.23392 0.23769 0.23983 Alpha virt. eigenvalues -- 0.24110 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17292 -1.08429 -1.06312 -0.97352 -0.94878 1 1 C 1S 0.04902 0.35090 0.01420 0.11582 -0.19033 2 1PX -0.02353 -0.09026 -0.00909 -0.01552 0.08256 3 1PY -0.00792 -0.05736 0.01244 -0.02024 -0.18049 4 1PZ 0.01336 0.07702 0.00406 -0.03654 -0.07259 5 2 C 1S 0.07313 0.35476 0.04376 -0.01510 -0.44391 6 1PX -0.01719 0.03556 -0.01410 0.01664 -0.01553 7 1PY -0.02478 -0.10925 0.00298 0.00744 -0.01899 8 1PZ 0.00018 0.00093 -0.00303 -0.12273 -0.01521 9 3 C 1S 0.07186 0.35309 -0.04751 -0.02762 0.45975 10 1PX -0.01695 0.03336 0.01294 0.01722 0.05091 11 1PY 0.02444 0.11005 0.00140 -0.00392 -0.00860 12 1PZ 0.00090 0.00343 0.00291 -0.12174 -0.02897 13 4 C 1S 0.04875 0.35043 -0.01896 0.10960 0.29948 14 1PX -0.02338 -0.09069 0.00979 -0.01344 -0.07814 15 1PY 0.00739 0.05429 0.01179 0.02522 -0.15972 16 1PZ 0.01347 0.07831 -0.00478 -0.03760 0.06251 17 5 H 1S 0.01254 0.10540 0.00616 0.05708 -0.08550 18 6 H 1S 0.01245 0.10521 -0.00761 0.05438 0.13263 19 7 C 1S 0.29715 0.08110 0.15731 0.38485 -0.09796 20 1PX -0.12950 0.09540 -0.11378 0.01046 -0.04724 21 1PY -0.07487 -0.01604 0.11276 -0.08794 -0.05116 22 1PZ 0.10548 -0.00861 0.08684 -0.05007 0.00039 23 8 H 1S 0.07236 0.05627 0.06686 0.16686 -0.08101 24 9 C 1S 0.29763 0.07794 -0.15691 0.38292 0.05261 25 1PX -0.13043 0.09611 0.11177 0.00917 0.04848 26 1PY 0.07101 0.01896 0.11643 0.09070 -0.06047 27 1PZ 0.10819 -0.00967 -0.08414 -0.04710 -0.00326 28 10 H 1S 0.07224 0.05529 -0.06706 0.16473 0.06605 29 11 H 1S 0.02594 0.11321 -0.02590 -0.00455 0.21467 30 12 H 1S 0.02660 0.11406 0.02511 0.00143 -0.21338 31 13 C 1S 0.07880 0.32357 -0.02750 -0.29264 0.18180 32 1PX -0.01125 0.03694 0.00420 0.00374 0.03630 33 1PY 0.01298 0.05045 0.01480 -0.05063 -0.14123 34 1PZ -0.02268 -0.07793 0.01108 -0.03456 -0.08551 35 14 H 1S 0.04711 0.11274 -0.02208 -0.13502 0.08030 36 15 H 1S 0.02435 0.12530 -0.01001 -0.13466 0.08667 37 16 C 1S 0.07935 0.32433 0.02345 -0.28735 -0.26944 38 1PX -0.01126 0.03748 -0.00506 0.00378 -0.02459 39 1PY -0.01225 -0.04752 0.01583 0.05475 -0.12792 40 1PZ -0.02328 -0.07957 -0.00989 -0.03553 0.06885 41 17 H 1S 0.04748 0.11305 0.02075 -0.13308 -0.12213 42 18 H 1S 0.02452 0.12578 0.00837 -0.13218 -0.12568 43 19 O 1S 0.47028 -0.14849 -0.62281 -0.06304 -0.08215 44 1PX 0.05489 0.03632 -0.05240 0.17134 0.03588 45 1PY 0.21245 -0.05204 -0.08848 -0.04475 -0.01560 46 1PZ -0.03360 -0.00524 0.03655 -0.15903 -0.01273 47 20 O 1S 0.46803 -0.14103 0.62539 -0.06536 0.09856 48 1PX 0.05624 0.03705 0.05247 0.17214 -0.06740 49 1PY -0.21077 0.05141 -0.08889 0.05073 -0.02778 50 1PZ -0.03849 -0.00463 -0.03824 -0.15821 0.03065 51 21 C 1S 0.32913 -0.11952 0.00187 -0.35988 0.03011 52 1PX 0.15371 -0.02413 -0.00044 0.02278 -0.00365 53 1PY 0.00171 0.00078 0.24926 -0.00016 0.06472 54 1PZ -0.11541 0.03945 0.00274 -0.04255 -0.00055 55 22 H 1S 0.10074 -0.04748 0.00066 -0.16077 0.01499 56 23 H 1S 0.10608 -0.02889 0.00060 -0.18545 0.01103 6 7 8 9 10 O O O O O Eigenvalues -- -0.94739 -0.87460 -0.80683 -0.78806 -0.76290 1 1 C 1S 0.41820 -0.07014 -0.01120 0.29536 -0.20409 2 1PX -0.00462 -0.01984 0.01007 -0.01796 -0.17224 3 1PY -0.06157 0.01137 -0.01010 0.18979 0.22509 4 1PZ -0.01236 -0.01288 0.02788 -0.00920 0.15977 5 2 C 1S 0.11832 -0.03183 0.05868 0.05632 0.35888 6 1PX 0.13336 -0.03582 0.01760 0.17818 -0.03238 7 1PY -0.02783 -0.00030 -0.00673 -0.00830 0.14289 8 1PZ -0.15014 -0.01320 0.10909 -0.24213 -0.00859 9 3 C 1S -0.00353 -0.02908 -0.06566 -0.05942 0.35794 10 1PX 0.12361 -0.03509 -0.01515 -0.17754 -0.03199 11 1PY 0.03764 -0.00075 -0.00044 -0.01558 -0.14327 12 1PZ -0.14862 -0.01207 -0.10805 0.24216 -0.01216 13 4 C 1S 0.35257 -0.06887 0.01529 -0.29229 -0.20579 14 1PX 0.01555 -0.01981 -0.00738 0.01573 -0.16817 15 1PY 0.10779 -0.01238 -0.00512 0.19263 -0.23078 16 1PZ -0.02858 -0.01258 -0.02978 0.01198 0.15434 17 5 H 1S 0.18097 -0.03051 -0.01596 0.18663 -0.14746 18 6 H 1S 0.15180 -0.02992 0.01809 -0.18484 -0.14853 19 7 C 1S -0.19000 0.24859 -0.33375 -0.09738 -0.03666 20 1PX 0.01861 0.11544 0.02013 0.01930 0.05683 21 1PY 0.05130 -0.21633 -0.23655 -0.06770 0.07491 22 1PZ 0.00144 -0.11305 0.02787 -0.01098 0.01971 23 8 H 1S -0.06029 0.09433 -0.25377 -0.05688 0.02541 24 9 C 1S -0.21097 0.24878 0.33545 0.09702 -0.03012 25 1PX 0.00524 0.11467 -0.01794 -0.01801 0.05522 26 1PY -0.03572 0.21981 -0.23451 -0.06870 -0.07970 27 1PZ 0.00064 -0.10710 -0.03351 0.00840 0.01661 28 10 H 1S -0.08050 0.09450 0.25394 0.05733 0.03087 29 11 H 1S -0.02390 -0.01050 -0.01807 -0.01324 0.25229 30 12 H 1S 0.03378 -0.01221 0.01236 0.01073 0.25230 31 13 C 1S -0.33225 -0.01938 -0.16825 0.32065 -0.15045 32 1PX 0.02891 -0.02476 -0.01335 -0.02465 0.04564 33 1PY -0.03541 0.00084 0.09495 -0.17442 -0.15177 34 1PZ -0.03613 0.00025 -0.00458 0.02748 -0.18720 35 14 H 1S -0.15698 0.00914 -0.08932 0.19373 -0.08442 36 15 H 1S -0.14824 -0.01718 -0.09927 0.17864 -0.09917 37 16 C 1S -0.27021 -0.02165 0.17103 -0.31955 -0.15078 38 1PX 0.03638 -0.02525 0.01147 0.02707 0.04313 39 1PY 0.07401 -0.00259 0.09207 -0.17446 0.15677 40 1PZ -0.05563 0.00068 0.00943 -0.03057 -0.18352 41 17 H 1S -0.12910 0.00839 0.09078 -0.19340 -0.08509 42 18 H 1S -0.11873 -0.01850 0.10084 -0.17772 -0.09887 43 19 O 1S 0.06810 -0.37326 -0.11239 -0.04801 0.03096 44 1PX -0.14280 -0.10131 0.28409 0.11769 -0.01225 45 1PY 0.04802 0.16699 -0.05674 -0.02268 -0.03414 46 1PZ 0.09214 0.07704 -0.24358 -0.06896 0.02398 47 20 O 1S 0.04355 -0.37451 0.11038 0.04924 0.03255 48 1PX -0.12817 -0.10003 -0.28301 -0.11871 -0.01912 49 1PY -0.04540 -0.16930 -0.06571 -0.02489 0.03192 50 1PZ 0.08480 0.07228 0.24147 0.06823 0.03126 51 21 C 1S 0.26609 0.44307 0.00015 0.00030 0.04533 52 1PX -0.03037 -0.10152 -0.00099 -0.00074 -0.02876 53 1PY -0.00898 -0.00198 0.27535 0.10241 0.00304 54 1PZ -0.00106 0.07895 0.00376 0.00085 0.01635 55 22 H 1S 0.13095 0.23548 -0.00003 0.00039 0.03434 56 23 H 1S 0.10639 0.23673 0.00029 -0.00029 0.02280 11 12 13 14 15 O O O O O Eigenvalues -- -0.65845 -0.64653 -0.62595 -0.59751 -0.57453 1 1 C 1S 0.01498 0.02136 -0.03989 0.23028 0.02157 2 1PX 0.06557 0.03878 -0.18934 0.12549 0.04253 3 1PY 0.05421 0.02191 -0.20032 0.12653 -0.06501 4 1PZ -0.14599 -0.13070 0.17664 -0.10742 0.03142 5 2 C 1S -0.03986 -0.00808 -0.05275 -0.21539 0.00744 6 1PX -0.04871 -0.10147 -0.02207 0.13848 -0.01204 7 1PY 0.13106 0.08923 -0.30248 -0.17667 -0.02875 8 1PZ -0.05081 -0.05573 -0.00995 -0.00374 0.06345 9 3 C 1S -0.04038 -0.01009 -0.05468 0.21507 0.00990 10 1PX -0.04513 -0.09743 -0.02535 -0.13540 -0.01333 11 1PY -0.12866 -0.08873 0.30425 -0.17943 0.02732 12 1PZ -0.05404 -0.05751 -0.00221 -0.00052 0.06407 13 4 C 1S 0.01715 0.02342 -0.03728 -0.23025 0.01890 14 1PX 0.06660 0.03997 -0.19173 -0.12777 0.03884 15 1PY -0.05072 -0.01930 0.19130 0.12147 0.06662 16 1PZ -0.14749 -0.13182 0.18091 0.11042 0.03519 17 5 H 1S 0.11078 0.08781 -0.22829 0.25218 -0.01044 18 6 H 1S 0.11239 0.08984 -0.22605 -0.25211 -0.01437 19 7 C 1S 0.07992 -0.00157 0.03858 -0.04114 -0.02254 20 1PX 0.09476 0.09596 0.14149 -0.10377 -0.24941 21 1PY 0.27281 0.00736 0.07895 -0.03349 0.18773 22 1PZ -0.20886 0.17398 -0.02266 0.06464 0.21389 23 8 H 1S 0.26975 -0.03781 0.08569 -0.09604 -0.06807 24 9 C 1S 0.08013 -0.00161 0.03825 0.04274 -0.02200 25 1PX 0.09722 0.09578 0.14423 0.10622 -0.24746 26 1PY -0.26705 -0.01170 -0.07803 -0.02946 -0.19483 27 1PZ -0.21515 0.17267 -0.02604 -0.06965 0.20780 28 10 H 1S 0.26969 -0.03585 0.08780 0.09896 -0.06731 29 11 H 1S 0.07575 0.06543 -0.21786 0.24539 -0.01450 30 12 H 1S 0.07753 0.06704 -0.21545 -0.24505 -0.01545 31 13 C 1S 0.03039 -0.03265 -0.01773 -0.16959 -0.00841 32 1PX -0.06552 -0.22233 -0.00140 0.01225 -0.01211 33 1PY -0.03322 -0.05552 0.14748 0.06607 -0.01339 34 1PZ 0.12147 -0.00802 -0.15966 -0.17415 -0.08586 35 14 H 1S 0.08069 0.15256 -0.05859 -0.12927 -0.00423 36 15 H 1S 0.05086 -0.09439 -0.11921 -0.17258 -0.04825 37 16 C 1S 0.03038 -0.03556 -0.01956 0.16902 -0.00761 38 1PX -0.06584 -0.22402 0.00064 -0.01166 -0.01321 39 1PY 0.02947 0.05114 -0.14425 0.06276 0.01563 40 1PZ 0.12267 -0.00813 -0.16442 0.17578 -0.08358 41 17 H 1S 0.08112 0.15126 -0.06041 0.12958 -0.00313 42 18 H 1S 0.05054 -0.09775 -0.12031 0.17260 -0.04700 43 19 O 1S 0.14941 -0.02008 0.11633 -0.02484 -0.15737 44 1PX -0.05695 0.24215 0.01891 -0.13444 0.32451 45 1PY -0.29163 -0.00843 -0.18837 0.03954 0.01296 46 1PZ -0.04623 0.25187 0.10908 0.11358 -0.28904 47 20 O 1S 0.14918 -0.02033 0.11649 0.02823 -0.15610 48 1PX -0.05947 0.24151 0.01970 0.13370 0.32738 49 1PY 0.29166 0.00335 0.18557 0.04632 -0.00158 50 1PZ -0.03862 0.25282 0.11088 -0.10738 -0.28911 51 21 C 1S 0.10289 -0.00500 0.02597 -0.00073 0.14239 52 1PX -0.27442 0.28834 -0.03790 0.00350 -0.31072 53 1PY -0.00248 -0.00362 -0.00416 -0.15819 -0.00446 54 1PZ 0.13631 0.40183 0.21220 0.00171 0.15139 55 22 H 1S 0.19416 -0.26220 -0.00618 -0.00307 0.25010 56 23 H 1S 0.13603 0.28538 0.15016 0.00252 0.16518 16 17 18 19 20 O O O O O Eigenvalues -- -0.57107 -0.55783 -0.52711 -0.50722 -0.50212 1 1 C 1S 0.05605 -0.00224 -0.00382 -0.01851 0.00544 2 1PX 0.03410 0.01776 0.23419 0.18160 -0.01753 3 1PY 0.02732 0.10718 -0.28131 0.02618 -0.13304 4 1PZ -0.08536 0.12584 -0.09248 -0.25595 0.02543 5 2 C 1S -0.12218 -0.01778 0.01811 -0.07990 -0.00521 6 1PX -0.01798 0.20340 -0.16086 -0.15509 -0.03239 7 1PY -0.05976 0.02305 0.03768 0.39640 -0.01914 8 1PZ -0.05191 -0.01664 0.35703 -0.04777 0.03350 9 3 C 1S 0.12126 -0.01979 0.01828 0.07992 -0.01037 10 1PX 0.02178 0.20499 -0.16001 0.14390 -0.04552 11 1PY -0.05826 -0.01373 -0.04980 0.39845 -0.00636 12 1PZ 0.04714 -0.01571 0.35698 0.06161 0.02938 13 4 C 1S -0.05623 -0.00001 -0.00292 0.01857 0.00477 14 1PX -0.03701 0.02085 0.23008 -0.17976 -0.00840 15 1PY 0.02351 -0.11059 0.28692 0.02488 0.13071 16 1PZ 0.08930 0.12252 -0.08719 0.25684 0.01007 17 5 H 1S 0.09321 -0.01936 0.03556 0.20102 -0.06489 18 6 H 1S -0.09550 -0.01721 0.03737 -0.20312 -0.05052 19 7 C 1S 0.18807 0.03608 0.03581 -0.04385 -0.05564 20 1PX 0.18337 -0.06029 0.03729 0.01741 -0.04530 21 1PY 0.12628 0.01952 -0.07087 0.00443 0.41124 22 1PZ -0.23533 -0.03511 -0.03909 0.02259 -0.15948 23 8 H 1S 0.30870 0.02780 0.00198 -0.01321 0.24838 24 9 C 1S -0.18754 0.03939 0.03409 0.04012 -0.05852 25 1PX -0.18654 -0.05718 0.03597 -0.01774 -0.03916 26 1PY 0.11864 -0.02053 0.07301 -0.02196 -0.40676 27 1PZ 0.23642 -0.03754 -0.03609 -0.03393 -0.16622 28 10 H 1S -0.30819 0.03094 -0.00039 0.03002 0.24608 29 11 H 1S 0.09192 -0.02254 0.04138 -0.27435 0.00977 30 12 H 1S -0.09418 -0.01710 0.04117 0.27444 -0.00722 31 13 C 1S -0.07307 -0.02893 -0.00739 0.03643 0.00083 32 1PX 0.04887 0.37610 0.20389 0.18363 -0.01687 33 1PY 0.02973 -0.01328 -0.26499 0.01595 -0.02555 34 1PZ -0.09846 0.22196 -0.22432 -0.12465 -0.02461 35 14 H 1S -0.08950 -0.19057 -0.10260 -0.13351 0.01280 36 15 H 1S -0.06882 0.26388 0.03807 0.03285 -0.01551 37 16 C 1S 0.07283 -0.03178 -0.00724 -0.03571 0.00332 38 1PX -0.04609 0.37598 0.19889 -0.18487 -0.00201 39 1PY 0.02336 0.01238 0.27325 0.00956 0.02542 40 1PZ 0.10246 0.21936 -0.21818 0.12056 -0.02976 41 17 H 1S 0.08816 -0.19105 -0.10263 0.13365 0.00228 42 18 H 1S 0.07042 0.26154 0.03889 -0.03673 -0.01043 43 19 O 1S 0.08450 -0.00379 0.04568 -0.03029 -0.13323 44 1PX 0.27668 0.12428 -0.03203 -0.06362 -0.00577 45 1PY -0.12026 -0.01667 -0.07055 0.10120 0.30591 46 1PZ -0.16898 0.05524 0.06642 -0.08700 -0.03652 47 20 O 1S -0.08422 -0.00212 0.04396 0.02119 -0.13575 48 1PX -0.27300 0.12707 -0.03384 0.05986 -0.00925 49 1PY -0.12419 0.01912 0.06570 0.07739 -0.31315 50 1PZ 0.16697 0.05344 0.07025 0.08847 -0.05339 51 21 C 1S 0.00027 0.04368 -0.00777 0.00193 0.07054 52 1PX 0.00001 0.14048 0.00585 0.01336 0.36723 53 1PY 0.33561 -0.00604 0.00105 -0.04642 0.00476 54 1PZ 0.00919 0.32492 0.06728 -0.00681 -0.11814 55 22 H 1S -0.00193 -0.15175 -0.02533 -0.00704 -0.20357 56 23 H 1S 0.00369 0.24750 0.03297 -0.00254 -0.02212 21 22 23 24 25 O O O O O Eigenvalues -- -0.48951 -0.48859 -0.47560 -0.46274 -0.43247 1 1 C 1S -0.05898 -0.01025 0.03259 -0.02684 -0.03790 2 1PX 0.13050 -0.01134 -0.10456 -0.14058 -0.10434 3 1PY 0.28896 -0.00716 -0.00740 -0.11488 -0.00784 4 1PZ -0.17316 0.03077 0.01374 -0.17598 0.12038 5 2 C 1S 0.01108 -0.00281 0.01216 -0.02399 -0.03810 6 1PX -0.04614 0.04179 -0.09148 -0.17707 0.16390 7 1PY -0.06415 -0.00217 -0.20140 0.02259 0.12825 8 1PZ 0.07534 0.00724 -0.08372 -0.11658 -0.18698 9 3 C 1S 0.01066 0.00300 -0.01223 -0.02239 0.03808 10 1PX -0.04856 -0.04057 0.08771 -0.17587 -0.17191 11 1PY 0.06010 -0.00333 -0.20174 -0.02071 0.11694 12 1PZ 0.07660 -0.00545 0.07574 -0.11435 0.18437 13 4 C 1S -0.05883 0.01063 -0.03377 -0.02619 0.03748 14 1PX 0.13625 0.01251 0.10018 -0.14408 0.09722 15 1PY -0.28252 -0.00446 -0.00073 0.11628 0.00283 16 1PZ -0.18179 -0.02894 -0.02090 -0.17115 -0.12676 17 5 H 1S 0.22160 -0.02892 -0.03310 -0.02329 -0.14540 18 6 H 1S 0.22311 0.02791 0.03273 -0.02433 0.14328 19 7 C 1S 0.00062 -0.07194 -0.00302 0.01098 0.01864 20 1PX 0.03198 0.10309 0.15396 0.25558 0.05103 21 1PY 0.06500 0.03709 0.02129 0.12240 0.01385 22 1PZ 0.00661 -0.17490 0.09368 0.27354 0.04513 23 8 H 1S 0.04210 0.09026 0.00444 0.01935 0.01556 24 9 C 1S 0.00028 0.07158 0.00295 0.00937 -0.01917 25 1PX 0.03326 -0.10609 -0.14781 0.25820 -0.05481 26 1PY -0.06488 0.03410 0.01415 -0.12768 0.01912 27 1PZ 0.00672 0.17177 -0.08871 0.27442 -0.04546 28 10 H 1S 0.04159 -0.09021 -0.00206 0.02077 -0.01929 29 11 H 1S -0.04054 0.00603 0.13021 0.03765 -0.06966 30 12 H 1S -0.04155 -0.00547 -0.12931 0.03816 0.07426 31 13 C 1S 0.07860 -0.00779 -0.01127 -0.01474 0.03029 32 1PX 0.13618 -0.07763 0.24341 0.17517 -0.19928 33 1PY 0.38142 0.00263 -0.00871 0.02739 -0.01389 34 1PZ -0.25641 -0.03944 0.12588 0.11885 -0.33975 35 14 H 1S -0.19771 0.04511 -0.16776 -0.11605 0.08322 36 15 H 1S -0.12786 -0.06115 0.17982 0.13992 -0.27755 37 16 C 1S 0.07893 0.00786 0.01173 -0.01362 -0.02986 38 1PX 0.14466 0.07449 -0.23700 0.18095 0.20236 39 1PY -0.37304 0.00499 -0.01560 -0.02732 -0.02554 40 1PZ -0.26530 0.03733 -0.12315 0.12428 0.34034 41 17 H 1S -0.20088 -0.04256 0.16126 -0.11835 -0.08462 42 18 H 1S -0.12460 0.05924 -0.17710 0.14680 0.27768 43 19 O 1S -0.00889 -0.18746 -0.04295 -0.02379 0.00068 44 1PX 0.01401 0.20326 -0.24554 0.17125 -0.21455 45 1PY 0.02890 0.56759 0.17384 0.06149 -0.00577 46 1PZ 0.02612 0.05040 -0.39679 0.18882 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0.00492 -0.00049 54 1PZ -0.04640 -0.01276 -0.00827 -0.00091 0.02408 55 22 H 1S 0.00316 -0.01709 -0.00932 0.00004 -0.00506 56 23 H 1S 0.07431 -0.02549 -0.01368 0.00089 -0.02987 51 52 53 54 55 V V V V V Eigenvalues -- 0.22332 0.23063 0.23392 0.23769 0.23983 1 1 C 1S 0.05813 -0.19449 0.31541 0.04717 -0.05909 2 1PX -0.00309 -0.07486 0.11947 -0.08928 0.24975 3 1PY 0.10135 -0.17611 -0.12692 0.04888 0.20896 4 1PZ 0.02009 0.10309 -0.15513 0.07737 -0.31454 5 2 C 1S -0.11532 0.18718 0.17595 -0.09633 0.08370 6 1PX -0.07824 0.01715 -0.07391 -0.07561 0.10128 7 1PY -0.06051 0.19654 0.25969 -0.02650 -0.29409 8 1PZ 0.00633 -0.03138 0.04034 0.10314 -0.00210 9 3 C 1S 0.11947 0.17778 -0.18395 0.09682 -0.08165 10 1PX 0.07712 0.02163 0.07083 0.07355 -0.08843 11 1PY -0.06513 -0.18411 0.27015 -0.02339 -0.29670 12 1PZ -0.00780 -0.03835 -0.03384 -0.10088 -0.01623 13 4 C 1S -0.05678 -0.20762 -0.30898 -0.04364 0.04687 14 1PX 0.00127 -0.08413 -0.11404 0.08880 -0.25389 15 1PY 0.10162 0.16631 -0.13822 0.04968 0.20653 16 1PZ -0.01780 0.11601 0.14783 -0.07784 0.32362 17 5 H 1S -0.07858 0.31032 -0.31400 0.03091 -0.33582 18 6 H 1S 0.07730 0.32506 0.30284 -0.03543 0.34986 19 7 C 1S 0.00096 -0.01596 -0.00576 -0.00744 -0.00297 20 1PX 0.00467 -0.00332 -0.01462 0.01077 -0.00466 21 1PY 0.00567 -0.01424 -0.02522 0.00538 0.00388 22 1PZ -0.00433 0.00043 0.00871 -0.00570 -0.00532 23 8 H 1S -0.01184 0.02174 0.03395 -0.00416 -0.00191 24 9 C 1S -0.00279 -0.01566 0.00614 0.00723 0.00379 25 1PX -0.00528 -0.00244 0.01482 -0.01051 0.00413 26 1PY 0.00734 0.01266 -0.02506 0.00529 0.00304 27 1PZ 0.00543 0.00002 -0.00905 0.00574 0.00553 28 10 H 1S 0.01494 0.01959 -0.03415 0.00442 0.00100 29 11 H 1S -0.13278 -0.27973 0.34313 -0.07065 -0.19005 30 12 H 1S 0.12430 -0.29496 -0.33029 0.06954 0.18811 31 13 C 1S -0.08362 -0.19911 0.04000 0.38226 0.13238 32 1PX -0.41361 0.04030 -0.06523 -0.12237 0.07522 33 1PY 0.02137 0.12715 -0.11229 -0.05322 0.04815 34 1PZ -0.15945 -0.10594 -0.02071 0.19928 -0.04817 35 14 H 1S -0.25896 0.21893 -0.11010 -0.38850 -0.00445 36 15 H 1S 0.40901 0.18904 -0.00816 -0.29612 -0.07976 37 16 C 1S 0.08473 -0.20038 -0.02777 -0.38825 -0.11315 38 1PX 0.41460 0.04106 0.06412 0.12395 -0.07971 39 1PY 0.02339 -0.12862 -0.10414 -0.05016 0.05708 40 1PZ 0.15878 -0.10807 0.02300 -0.20271 0.05475 41 17 H 1S 0.25807 0.22079 0.09697 0.39504 -0.01382 42 18 H 1S -0.41078 0.19050 -0.00239 0.29993 0.06572 43 19 O 1S -0.00036 0.00141 0.00129 -0.00073 0.00007 44 1PX 0.00368 0.00129 -0.00068 0.00749 -0.00090 45 1PY -0.00496 0.00078 0.00333 -0.00815 -0.00082 46 1PZ 0.00375 -0.01165 0.00182 0.01272 -0.00002 47 20 O 1S 0.00037 0.00132 -0.00134 0.00084 -0.00022 48 1PX -0.00325 0.00149 0.00079 -0.00747 0.00108 49 1PY -0.00456 -0.00005 0.00362 -0.00796 -0.00046 50 1PZ -0.00414 -0.01159 -0.00116 -0.01334 0.00106 51 21 C 1S 0.00040 0.02533 -0.00048 0.00072 -0.00076 52 1PX 0.00012 -0.00972 0.00028 -0.00029 0.00041 53 1PY -0.00814 -0.00021 0.00168 -0.01313 0.00001 54 1PZ 0.00010 0.02617 -0.00067 0.00064 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52 1PX 0.01357 53 1PY 0.00039 54 1PZ -0.03187 55 22 H 1S 0.01300 56 23 H 1S 0.06155 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10265 2 1PX 0.04956 1.02747 3 1PY 0.03609 0.02511 1.00167 4 1PZ -0.03488 0.01493 -0.01831 1.07383 5 2 C 1S 0.30625 -0.36957 0.21853 0.27497 1.11975 6 1PX 0.34266 0.23425 0.29925 0.67101 -0.02951 7 1PY -0.23430 0.35070 -0.02484 -0.09577 0.05330 8 1PZ -0.27710 0.57549 -0.16420 0.11031 -0.00742 9 3 C 1S 0.00149 0.00053 0.00270 -0.00500 -0.03353 10 1PX -0.00415 -0.00686 0.02321 -0.02829 0.03223 11 1PY -0.00693 -0.01229 0.00858 0.01068 -0.02932 12 1PZ -0.00247 -0.01333 -0.00569 -0.01026 0.01044 13 4 C 1S 0.27413 0.02816 -0.47983 0.01963 0.00148 14 1PX 0.01998 0.30353 -0.02659 0.18225 0.00053 15 1PY 0.47966 0.03941 -0.66069 0.00758 -0.00247 16 1PZ 0.03123 0.18265 -0.02575 0.24609 -0.00502 17 5 H 1S 0.57363 0.40551 0.39513 -0.56058 -0.02033 18 6 H 1S -0.01600 -0.00620 0.01996 -0.00469 0.03638 19 7 C 1S -0.00861 0.01805 -0.00080 0.01606 0.01220 20 1PX 0.00286 -0.01131 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-0.00499 0.56676 -0.11742 30 12 H 1S -0.12908 0.79062 -0.05829 0.01487 -0.01310 31 13 C 1S -0.00100 0.00648 0.00160 0.23061 -0.14685 32 1PX 0.01774 0.00265 0.00932 0.13864 0.05107 33 1PY -0.00622 0.01378 -0.02284 -0.15779 0.06286 34 1PZ 0.00814 0.01404 0.01727 -0.43873 0.26877 35 14 H 1S -0.02219 -0.02035 0.01830 -0.00568 -0.01659 36 15 H 1S 0.01953 -0.00288 0.05023 -0.00234 0.04106 37 16 C 1S -0.14186 -0.20664 0.34745 0.00237 -0.00081 38 1PX 0.05533 -0.08249 0.20970 -0.00459 0.01760 39 1PY -0.06698 -0.03433 0.26694 0.00190 0.00585 40 1PZ 0.25983 0.32314 -0.48405 0.00298 0.00869 41 17 H 1S -0.01628 0.00183 -0.00597 0.02413 -0.02246 42 18 H 1S 0.04106 0.01409 0.02427 0.01508 0.01960 43 19 O 1S -0.00206 -0.00093 -0.00127 -0.00195 0.00177 44 1PX -0.00737 -0.00490 -0.00757 -0.01912 0.03865 45 1PY -0.00551 -0.00389 -0.00409 0.00125 0.00343 46 1PZ 0.00975 0.00669 0.00642 -0.01957 0.05542 47 20 O 1S 0.00193 -0.00338 -0.00349 0.00014 -0.00201 48 1PX 0.03753 0.01134 0.02006 0.00380 -0.00837 49 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H 0.141921 6 H 0.141663 7 C -0.000013 8 H 0.184857 9 C -0.000759 10 H 0.185258 11 H 0.130677 12 H 0.130656 13 C -0.257032 14 H 0.143852 15 H 0.138286 16 C -0.257626 17 H 0.143672 18 H 0.138376 19 O -0.420358 20 O -0.421896 21 C 0.206993 22 H 0.127780 23 H 0.124623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063703 2 C 0.045871 3 C 0.041980 4 C -0.060161 7 C 0.184844 9 C 0.184500 13 C 0.025106 16 C 0.024422 19 O -0.420358 20 O -0.421896 21 C 0.459396 APT charges: 1 1 C -0.205624 2 C -0.084786 3 C -0.088696 4 C -0.201825 5 H 0.141921 6 H 0.141663 7 C -0.000013 8 H 0.184857 9 C -0.000759 10 H 0.185258 11 H 0.130677 12 H 0.130656 13 C -0.257032 14 H 0.143852 15 H 0.138286 16 C -0.257626 17 H 0.143672 18 H 0.138376 19 O -0.420358 20 O -0.421896 21 C 0.206993 22 H 0.127780 23 H 0.124623 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063703 2 C 0.045871 3 C 0.041980 4 C -0.060161 7 C 0.184844 9 C 0.184500 13 C 0.025106 16 C 0.024422 19 O -0.420358 20 O -0.421896 21 C 0.459396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1993 Y= -0.0092 Z= 0.2641 Tot= 0.3310 N-N= 3.830093119703D+02 E-N=-6.896861069540D+02 KE=-3.755341576560D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172922 -1.026660 2 O -1.084291 -1.116089 3 O -1.063118 -0.868853 4 O -0.973520 -0.970322 5 O -0.948785 -0.986104 6 O -0.947394 -0.970013 7 O -0.874604 -0.803434 8 O -0.806826 -0.746235 9 O -0.788063 -0.809910 10 O -0.762900 -0.792841 11 O -0.658447 -0.624398 12 O -0.646531 -0.612058 13 O -0.625951 -0.624384 14 O -0.597512 -0.641382 15 O -0.574531 -0.471310 16 O -0.571066 -0.539865 17 O -0.557828 -0.580665 18 O -0.527108 -0.501191 19 O -0.507219 -0.529694 20 O -0.502123 -0.456173 21 O -0.489509 -0.517878 22 O -0.488588 -0.339396 23 O -0.475603 -0.413299 24 O -0.462738 -0.466366 25 O -0.432473 -0.424200 26 O -0.425659 -0.431069 27 O -0.422228 -0.444867 28 O -0.394705 -0.397810 29 O -0.311839 -0.378220 30 O -0.304130 -0.292022 31 V 0.015799 -0.300147 32 V 0.018718 -0.279899 33 V 0.057955 -0.187322 34 V 0.077764 -0.151746 35 V 0.084138 -0.259632 36 V 0.107300 -0.134111 37 V 0.150326 -0.219327 38 V 0.153148 -0.230282 39 V 0.158619 -0.116802 40 V 0.169552 -0.201573 41 V 0.177022 -0.273071 42 V 0.177336 -0.222693 43 V 0.183245 -0.193057 44 V 0.184328 -0.245906 45 V 0.198810 -0.255005 46 V 0.204692 -0.240954 47 V 0.208482 -0.251729 48 V 0.208761 -0.240994 49 V 0.216452 -0.265976 50 V 0.217366 -0.265398 51 V 0.223323 -0.252907 52 V 0.230628 -0.265983 53 V 0.233923 -0.247062 54 V 0.237690 -0.269102 55 V 0.239835 -0.205563 56 V 0.241101 -0.244934 Total kinetic energy from orbitals=-3.755341576560D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.717 0.367 82.262 -17.482 0.272 46.137 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 -0.000007125 -0.000057023 -0.000035269 2 6 0.017066270 0.006470321 0.010790609 3 6 0.016517704 -0.006382913 0.010248708 4 6 -0.000012534 0.000038349 0.000003634 5 1 0.000015789 0.000022887 0.000002142 6 1 0.000012357 -0.000022784 0.000004794 7 6 -0.017051324 -0.006300552 -0.010818008 8 1 0.000023130 -0.000003286 -0.000005810 9 6 -0.016555567 0.006253295 -0.010254055 10 1 0.000007523 -0.000028363 0.000000109 11 1 0.000000933 0.000019604 -0.000010584 12 1 -0.000006223 -0.000005125 0.000001396 13 6 -0.000003065 0.000042448 -0.000070640 14 1 0.000009133 0.000008793 0.000014480 15 1 0.000008485 -0.000013286 0.000017057 16 6 -0.000046856 -0.000045928 0.000053676 17 1 0.000035795 0.000041959 0.000053018 18 1 -0.000026428 -0.000013429 -0.000004166 19 8 0.000028736 -0.000042866 0.000000502 20 8 -0.000020657 0.000013157 0.000026675 21 6 -0.000073643 -0.000022224 0.000009448 22 1 0.000041947 0.000013332 0.000006938 23 1 0.000035621 0.000013633 -0.000034652 ------------------------------------------------------------------- Cartesian Forces: Max 0.017066270 RMS 0.005013067 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014101353 RMS 0.001794112 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 --- -0.02567 0.00192 0.00376 0.00477 0.00520 Eigenvalues --- 0.00793 0.00862 0.01033 0.01174 0.01336 Eigenvalues --- 0.01492 0.01855 0.01937 0.01951 0.02361 Eigenvalues --- 0.02640 0.02705 0.02823 0.03056 0.03317 Eigenvalues --- 0.04370 0.05220 0.05228 0.05407 0.05685 Eigenvalues --- 0.06202 0.06370 0.06696 0.06949 0.07393 Eigenvalues --- 0.07570 0.08539 0.08941 0.09149 0.10226 Eigenvalues --- 0.10246 0.10467 0.11471 0.13814 0.20159 Eigenvalues --- 0.22218 0.23369 0.23715 0.23964 0.24441 Eigenvalues --- 0.25043 0.25094 0.25147 0.25565 0.26526 Eigenvalues --- 0.26943 0.27618 0.28317 0.30817 0.31915 Eigenvalues --- 0.32816 0.34652 0.36132 0.37294 0.42149 Eigenvalues --- 0.52986 0.54203 0.61938 Eigenvectors required to have negative eigenvalues: R9 R4 D67 D61 D65 1 0.49729 0.45951 0.22728 0.22117 -0.20944 D63 D74 D70 A29 D57 1 -0.20104 -0.16887 0.15441 0.14860 0.14860 RFO step: Lambda0=1.083652687D-02 Lambda=-3.13965854D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.02930701 RMS(Int)= 0.00155460 Iteration 2 RMS(Cart)= 0.00136919 RMS(Int)= 0.00084751 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00084751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58690 0.00048 0.00000 0.03210 0.03222 2.61913 R2 2.70533 0.00090 0.00000 -0.03752 -0.03726 2.66807 R3 2.05094 0.00002 0.00000 -0.00036 -0.00036 2.05057 R4 4.15740 0.01238 0.00000 -0.15385 -0.15455 4.00285 R5 4.36783 0.00510 0.00000 0.05001 0.04987 4.41770 R6 2.06118 -0.00065 0.00000 -0.00177 -0.00200 2.05918 R7 2.84646 0.00052 0.00000 0.00416 0.00426 2.85072 R8 2.58547 0.00041 0.00000 0.03146 0.03158 2.61705 R9 4.19847 0.01410 0.00000 -0.15576 -0.15633 4.04214 R10 4.37570 0.00652 0.00000 0.06483 0.06483 4.44052 R11 2.06065 -0.00002 0.00000 -0.00123 -0.00123 2.05942 R12 2.84550 0.00054 0.00000 0.00392 0.00405 2.84956 R13 2.05128 0.00001 0.00000 -0.00030 -0.00030 2.05097 R14 2.02545 -0.00075 0.00000 0.00057 0.00127 2.02672 R15 2.60185 -0.00148 0.00000 0.03379 0.03409 2.63595 R16 2.67025 0.00022 0.00000 0.00273 0.00303 2.67328 R17 4.44380 0.00286 0.00000 0.04179 0.04218 4.48598 R18 2.02427 -0.00143 0.00000 0.00042 0.00123 2.02550 R19 2.66802 0.00015 0.00000 0.00142 0.00169 2.66971 R20 2.09552 -0.00001 0.00000 -0.00098 -0.00098 2.09454 R21 2.09908 0.00002 0.00000 -0.00137 -0.00137 2.09771 R22 2.91063 0.00123 0.00000 0.00158 0.00187 2.91250 R23 2.09524 0.00000 0.00000 -0.00087 -0.00087 2.09437 R24 2.09928 -0.00002 0.00000 -0.00162 -0.00162 2.09766 R25 2.74746 -0.00044 0.00000 -0.00287 -0.00357 2.74389 R26 2.74676 -0.00043 0.00000 -0.00340 -0.00408 2.74268 R27 2.07550 -0.00004 0.00000 -0.00005 -0.00005 2.07546 R28 2.07366 -0.00003 0.00000 0.00051 0.00051 2.07417 A1 2.06410 0.00042 0.00000 -0.00869 -0.00953 2.05458 A2 2.12845 -0.00022 0.00000 -0.01066 -0.01024 2.11821 A3 2.07467 -0.00023 0.00000 0.01911 0.01952 2.09418 A4 1.65111 -0.00017 0.00000 0.02942 0.02947 1.68059 A5 1.52873 0.00042 0.00000 0.02949 0.03067 1.55940 A6 2.11626 0.00041 0.00000 -0.00835 -0.00900 2.10726 A7 2.11871 -0.00069 0.00000 -0.02374 -0.02613 2.09258 A8 1.69919 -0.00133 0.00000 0.00317 0.00243 1.70162 A9 1.65830 0.00064 0.00000 0.04795 0.04963 1.70793 A10 2.10986 -0.00033 0.00000 0.04919 0.04849 2.15835 A11 1.99822 0.00056 0.00000 0.00487 0.00402 2.00224 A12 1.64359 -0.00020 0.00000 0.02912 0.02919 1.67278 A13 1.52462 0.00077 0.00000 0.02541 0.02687 1.55150 A14 2.11678 0.00029 0.00000 -0.00735 -0.00803 2.10876 A15 2.12156 -0.00076 0.00000 -0.02347 -0.02592 2.09565 A16 1.70493 -0.00028 0.00000 0.00316 0.00240 1.70733 A17 1.64819 0.00046 0.00000 0.05012 0.05187 1.70006 A18 1.37613 0.00027 0.00000 0.00243 0.00278 1.37891 A19 2.09689 -0.00092 0.00000 0.05252 0.05148 2.14837 A20 1.99885 0.00048 0.00000 0.00407 0.00309 2.00194 A21 2.06537 0.00040 0.00000 -0.00879 -0.00963 2.05573 A22 2.07405 -0.00019 0.00000 0.01901 0.01942 2.09347 A23 2.12817 -0.00021 0.00000 -0.01053 -0.01011 2.11806 A24 1.88323 0.00000 0.00000 0.00283 0.00248 1.88571 A25 1.78273 0.00125 0.00000 0.00638 0.00660 1.78933 A26 2.34545 0.00148 0.00000 -0.02840 -0.03168 2.31377 A27 1.94311 -0.00044 0.00000 -0.01277 -0.01696 1.92615 A28 1.91407 -0.00013 0.00000 -0.00811 -0.00868 1.90539 A29 1.56396 0.00339 0.00000 -0.09379 -0.09332 1.47065 A30 1.88001 -0.00086 0.00000 0.00064 0.00006 1.88007 A31 1.78295 0.00161 0.00000 0.00349 0.00361 1.78656 A32 2.34948 0.00181 0.00000 -0.03099 -0.03442 2.31505 A33 1.91555 0.00009 0.00000 -0.00677 -0.00722 1.90834 A34 1.94577 -0.00081 0.00000 -0.01076 -0.01536 1.93041 A35 1.92037 -0.00015 0.00000 -0.00032 -0.00010 1.92028 A36 1.87688 -0.00007 0.00000 0.00510 0.00535 1.88223 A37 1.97639 0.00038 0.00000 -0.00963 -0.01043 1.96596 A38 1.84410 0.00006 0.00000 0.00245 0.00231 1.84641 A39 1.92954 -0.00013 0.00000 0.00206 0.00244 1.93199 A40 1.91107 -0.00011 0.00000 0.00128 0.00138 1.91245 A41 1.97679 0.00021 0.00000 -0.01024 -0.01108 1.96571 A42 1.92084 -0.00001 0.00000 -0.00041 -0.00016 1.92068 A43 1.87597 -0.00011 0.00000 0.00555 0.00579 1.88177 A44 1.92915 -0.00015 0.00000 0.00233 0.00272 1.93187 A45 1.91116 0.00002 0.00000 0.00140 0.00150 1.91266 A46 1.84444 0.00002 0.00000 0.00236 0.00221 1.84666 A47 1.86807 0.00021 0.00000 0.00614 0.00669 1.87476 A48 1.86816 0.00030 0.00000 0.00649 0.00710 1.87526 A49 1.85879 -0.00046 0.00000 0.00173 0.00108 1.85988 A50 1.89015 0.00034 0.00000 -0.00070 -0.00059 1.88956 A51 1.89698 -0.00012 0.00000 0.00025 0.00044 1.89742 A52 1.89059 0.00035 0.00000 -0.00063 -0.00048 1.89011 A53 1.89765 -0.00017 0.00000 0.00031 0.00045 1.89810 A54 2.02300 0.00002 0.00000 -0.00074 -0.00074 2.02226 D1 -1.17447 -0.00056 0.00000 0.01837 0.01757 -1.15690 D2 -1.63615 0.00033 0.00000 0.01683 0.01782 -1.61832 D3 -2.94572 0.00105 0.00000 -0.00238 -0.00199 -2.94772 D4 0.54874 -0.00003 0.00000 0.08954 0.08904 0.63778 D5 1.77385 -0.00071 0.00000 0.01906 0.01824 1.79209 D6 1.31218 0.00018 0.00000 0.01752 0.01849 1.33067 D7 0.00261 0.00090 0.00000 -0.00169 -0.00133 0.00128 D8 -2.78612 -0.00018 0.00000 0.09023 0.08971 -2.69642 D9 -0.00341 -0.00006 0.00000 0.00035 0.00033 -0.00308 D10 2.95313 -0.00009 0.00000 -0.00268 -0.00275 2.95039 D11 -2.95782 0.00008 0.00000 0.00294 0.00298 -2.95483 D12 -0.00128 0.00006 0.00000 -0.00009 -0.00009 -0.00136 D13 1.02180 -0.00008 0.00000 -0.00663 -0.00588 1.01592 D14 3.03852 0.00035 0.00000 -0.01168 -0.01159 3.02693 D15 -3.12583 0.00007 0.00000 -0.00862 -0.00833 -3.13417 D16 -1.10912 0.00051 0.00000 -0.01366 -0.01404 -1.12316 D17 -1.10955 0.00055 0.00000 0.00573 0.00617 -1.10338 D18 0.90716 0.00098 0.00000 0.00068 0.00046 0.90762 D19 -0.52556 0.00017 0.00000 -0.08478 -0.08412 -0.60968 D20 -2.69479 0.00022 0.00000 -0.07999 -0.07949 -2.77428 D21 1.58786 0.00026 0.00000 -0.08560 -0.08521 1.50265 D22 1.19367 0.00025 0.00000 -0.02396 -0.02412 1.16955 D23 -0.97556 0.00030 0.00000 -0.01917 -0.01948 -0.99504 D24 -2.97610 0.00034 0.00000 -0.02478 -0.02520 -3.00130 D25 1.35792 -0.00006 0.00000 -0.02105 -0.02088 1.33704 D26 -0.81131 -0.00002 0.00000 -0.01627 -0.01625 -0.82756 D27 -2.81185 0.00003 0.00000 -0.02188 -0.02197 -2.83381 D28 2.94667 -0.00083 0.00000 0.00340 0.00373 2.95039 D29 0.77744 -0.00078 0.00000 0.00818 0.00836 0.78580 D30 -1.22310 -0.00074 0.00000 0.00257 0.00264 -1.22046 D31 1.16654 0.00042 0.00000 -0.01638 -0.01545 1.15109 D32 -1.78396 0.00044 0.00000 -0.01655 -0.01562 -1.79958 D33 1.62662 -0.00073 0.00000 -0.01629 -0.01751 1.60911 D34 -1.32387 -0.00071 0.00000 -0.01645 -0.01768 -1.34156 D35 2.93992 0.00002 0.00000 0.00440 0.00418 2.94410 D36 -0.01058 0.00004 0.00000 0.00423 0.00400 -0.00658 D37 -0.54044 0.00012 0.00000 -0.09036 -0.08981 -0.63025 D38 2.79225 0.00014 0.00000 -0.09053 -0.08998 2.70227 D39 -1.01659 0.00042 0.00000 0.00018 -0.00055 -1.01714 D40 -3.03381 -0.00009 0.00000 0.00592 0.00586 -3.02795 D41 3.13105 0.00021 0.00000 0.00116 0.00091 3.13197 D42 1.11383 -0.00029 0.00000 0.00690 0.00733 1.12116 D43 1.11512 -0.00032 0.00000 -0.01281 -0.01316 1.10196 D44 -0.90210 -0.00082 0.00000 -0.00708 -0.00675 -0.90885 D45 2.68258 -0.00009 0.00000 0.08100 0.08050 2.76307 D46 -1.60022 -0.00014 0.00000 0.08651 0.08611 -1.51411 D47 0.51348 -0.00008 0.00000 0.08560 0.08497 0.59844 D48 0.97815 -0.00002 0.00000 0.01870 0.01900 0.99714 D49 2.97854 -0.00007 0.00000 0.02422 0.02461 3.00315 D50 -1.19095 -0.00001 0.00000 0.02331 0.02347 -1.16749 D51 0.81337 0.00018 0.00000 0.02052 0.02055 0.83392 D52 2.81376 0.00013 0.00000 0.02604 0.02616 2.83992 D53 -1.35573 0.00019 0.00000 0.02513 0.02501 -1.33071 D54 -0.77650 -0.00001 0.00000 -0.00945 -0.00963 -0.78612 D55 1.22389 -0.00005 0.00000 -0.00394 -0.00401 1.21988 D56 -2.94560 0.00000 0.00000 -0.00485 -0.00516 -2.95075 D57 -2.21550 0.00313 0.00000 -0.08848 -0.08710 -2.30260 D58 0.34131 -0.00047 0.00000 -0.00684 -0.00588 0.33543 D59 1.40431 0.00075 0.00000 0.05096 0.05016 1.45447 D60 -0.00267 -0.00020 0.00000 0.00355 0.00357 0.00091 D61 -1.66511 0.00417 0.00000 -0.13930 -0.13811 -1.80322 D62 1.92526 0.00129 0.00000 0.00472 0.00438 1.92964 D63 1.68297 -0.00388 0.00000 0.13717 0.13642 1.81939 D64 0.02053 0.00049 0.00000 -0.00567 -0.00527 0.01526 D65 -2.67229 -0.00239 0.00000 0.13835 0.13722 -2.53506 D66 -1.93125 -0.00159 0.00000 -0.00143 -0.00119 -1.93244 D67 2.68950 0.00278 0.00000 -0.14428 -0.14287 2.54663 D68 -0.00332 -0.00010 0.00000 -0.00025 -0.00038 -0.00370 D69 -1.98212 -0.00082 0.00000 0.01541 0.01602 -1.96610 D70 2.79681 0.00201 0.00000 -0.09103 -0.09158 2.70523 D71 0.01200 -0.00026 0.00000 0.01851 0.01858 0.03058 D72 1.98442 0.00028 0.00000 -0.01833 -0.01897 1.96545 D73 -0.00675 0.00043 0.00000 -0.01808 -0.01793 -0.02468 D74 -2.81002 -0.00242 0.00000 0.09642 0.09718 -2.71284 D75 0.00660 -0.00008 0.00000 -0.00022 -0.00024 0.00636 D76 2.17130 -0.00005 0.00000 -0.00657 -0.00654 2.16476 D77 -2.08686 -0.00010 0.00000 -0.00154 -0.00138 -2.08824 D78 -2.15750 -0.00006 0.00000 0.00575 0.00571 -2.15179 D79 0.00720 -0.00003 0.00000 -0.00059 -0.00059 0.00661 D80 2.03223 -0.00008 0.00000 0.00444 0.00457 2.03680 D81 2.10089 0.00001 0.00000 0.00084 0.00067 2.10156 D82 -2.01759 0.00004 0.00000 -0.00551 -0.00563 -2.02323 D83 0.00743 -0.00001 0.00000 -0.00048 -0.00047 0.00696 D84 0.01378 -0.00058 0.00000 0.02875 0.02875 0.04253 D85 2.04385 -0.00024 0.00000 0.02857 0.02845 2.07230 D86 -2.02792 -0.00007 0.00000 0.02735 0.02742 -2.00050 D87 -0.01572 0.00052 0.00000 -0.02894 -0.02902 -0.04474 D88 -2.04549 0.00018 0.00000 -0.02871 -0.02865 -2.07414 D89 2.02554 0.00004 0.00000 -0.02757 -0.02770 1.99784 Item Value Threshold Converged? Maximum Force 0.014101 0.000450 NO RMS Force 0.001794 0.000300 NO Maximum Displacement 0.116123 0.001800 NO RMS Displacement 0.029656 0.001200 NO Predicted change in Energy= 4.746605D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454458 1.105590 0.013693 2 6 0 -2.400999 1.734185 0.807341 3 6 0 -2.376978 -0.967665 0.778421 4 6 0 -1.443863 -0.306160 -0.002353 5 1 0 -0.863804 1.660634 -0.707786 6 1 0 -0.845708 -0.835164 -0.737406 7 6 0 -4.091768 1.092329 -0.295456 8 1 0 -3.840543 1.830219 -1.032101 9 6 0 -4.089033 -0.302374 -0.317758 10 1 0 -3.824038 -1.015980 -1.072349 11 1 0 -2.537778 -2.039892 0.668260 12 1 0 -2.575019 2.806562 0.723036 13 6 0 -2.774540 -0.405367 2.119909 14 1 0 -3.762746 -0.806428 2.421761 15 1 0 -2.052438 -0.782078 2.874156 16 6 0 -2.783511 1.135729 2.138212 17 1 0 -3.774191 1.517760 2.455892 18 1 0 -2.060545 1.503096 2.896193 19 8 0 -5.158386 -0.784972 0.469289 20 8 0 -5.168425 1.542030 0.504407 21 6 0 -5.837785 0.367775 1.033119 22 1 0 -6.874053 0.368534 0.669284 23 1 0 -5.713108 0.351515 2.123497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385982 0.000000 3 C 2.394627 2.702111 0.000000 4 C 1.411881 2.394728 1.384883 0.000000 5 H 1.085116 2.159626 3.377345 2.168498 0.000000 6 H 2.168238 3.377385 2.158721 1.085329 2.496039 7 C 2.655401 2.118216 2.887437 3.008834 3.303444 8 H 2.704103 2.337746 3.639803 3.371731 2.999152 9 C 3.005530 2.874523 2.139008 2.663910 3.795737 10 H 3.360872 3.622386 2.349823 2.704435 4.007512 11 H 3.390590 3.779115 1.089799 2.156895 4.288307 12 H 2.156879 1.089671 3.779825 3.390390 2.507720 13 C 2.908910 2.537726 1.507920 2.506898 3.989377 14 H 3.844841 3.303850 2.155671 3.391728 4.927913 15 H 3.478954 3.274874 2.128820 2.978451 4.495554 16 C 2.506167 1.508537 2.537433 2.907872 3.472824 17 H 3.393433 2.156437 3.308089 3.847088 4.301119 18 H 2.972231 2.128993 3.269517 3.472070 3.800746 19 O 4.183405 3.750148 2.804491 3.774836 5.080347 20 O 3.771582 2.790580 3.763752 4.188672 4.473616 21 C 4.560390 3.705341 3.718260 4.564312 5.426115 22 H 5.508635 4.678918 4.692656 5.513009 6.299916 23 H 4.812068 3.822840 3.831348 4.814377 5.765908 6 7 8 9 10 6 H 0.000000 7 C 3.800981 0.000000 8 H 4.019969 1.072493 0.000000 9 C 3.313477 1.394884 2.262738 0.000000 10 H 3.002555 2.262788 2.846531 1.071850 0.000000 11 H 2.508061 3.626905 4.423367 2.529346 2.394280 12 H 4.287841 2.505284 2.373879 3.611229 4.404008 13 C 3.474100 3.132439 4.008662 2.771411 3.415378 14 H 4.300032 3.331186 4.345931 2.804550 3.500925 15 H 3.808202 4.209360 5.027948 3.816563 4.332226 16 C 3.988569 2.763360 3.413285 3.131185 4.002530 17 H 4.930459 2.802100 3.502589 3.332439 4.344054 18 H 4.488466 3.805420 4.325146 4.207608 5.020456 19 O 4.478596 2.290582 3.290912 1.412749 2.051949 20 O 5.087144 1.414638 2.051140 2.289731 3.291952 21 C 5.431635 2.310555 3.223794 2.309135 3.225360 22 H 6.306236 3.032443 3.772720 3.029968 3.775282 23 H 5.769277 3.004809 3.956116 3.004150 3.956268 11 12 13 14 15 11 H 0.000000 12 H 4.846906 0.000000 13 C 2.198866 3.508212 0.000000 14 H 2.469159 4.165340 1.108385 0.000000 15 H 2.585271 4.216486 1.110059 1.769296 0.000000 16 C 3.507949 2.199517 1.541231 2.193462 2.180382 17 H 4.169080 2.470186 2.193309 2.324466 2.903211 18 H 4.212386 2.585792 2.180513 2.908002 2.285295 19 O 2.912387 4.431398 2.924272 2.400087 3.928143 20 O 4.447169 2.893543 3.483230 3.341771 4.552644 21 C 4.101223 4.085276 3.341008 2.759142 4.363535 22 H 4.960221 4.942526 4.416927 3.759247 5.425250 23 H 4.233114 4.223286 3.034479 2.287729 3.905000 16 17 18 19 20 16 C 0.000000 17 H 1.108294 0.000000 18 H 1.110033 1.769368 0.000000 19 O 3.480579 3.341431 4.552113 0.000000 20 O 2.919283 2.398494 3.921871 2.327288 0.000000 21 C 3.337600 2.757747 4.362057 1.452003 1.451363 22 H 4.413488 3.757903 5.423672 2.077038 2.076884 23 H 3.032778 2.286921 3.906970 2.082240 2.082176 21 22 23 21 C 0.000000 22 H 1.098284 0.000000 23 H 1.097603 1.860865 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.017052 0.715965 -0.692761 2 6 0 1.075764 1.350765 0.102194 3 6 0 1.095000 -1.351245 0.088714 4 6 0 2.025142 -0.695871 -0.700730 5 1 0 2.604866 1.265818 -1.420506 6 1 0 2.618527 -1.230137 -1.435843 7 6 0 -0.621862 0.705527 -0.988025 8 1 0 -0.373237 1.438728 -1.730212 9 6 0 -0.621635 -0.689284 -1.002306 10 1 0 -0.361824 -1.407679 -1.754150 11 1 0 0.931786 -2.423805 -0.014426 12 1 0 0.903143 2.422941 0.012625 13 6 0 0.705440 -0.780548 1.429003 14 1 0 -0.281856 -1.178141 1.738327 15 1 0 1.430839 -1.154174 2.181619 16 6 0 0.699208 0.760641 1.438474 17 1 0 -0.289137 1.146221 1.759128 18 1 0 1.426767 1.131100 2.190533 19 8 0 -1.687673 -1.165480 -0.206908 20 8 0 -1.693538 1.161699 -0.185144 21 6 0 -2.362130 -0.008325 0.353819 22 1 0 -3.400288 -0.007851 -0.004587 23 1 0 -2.231766 -0.018531 1.443606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9061266 1.1029422 1.0273476 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 383.7924888559 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\ql2415\Desktop\computational\Ex2\exo_bb_ts_pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002824 -0.000969 0.000766 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) = -0.521548709105E-02 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003779352 -0.007704391 -0.004517538 2 6 -0.003811659 0.002956739 0.003786868 3 6 -0.003891486 -0.003313731 0.003721126 4 6 0.003639913 0.007874265 -0.004345747 5 1 0.000483933 -0.000041257 0.000279436 6 1 0.000481881 0.000043663 0.000277974 7 6 -0.000104756 0.007051099 0.001277010 8 1 0.000149950 -0.000116189 -0.001864999 9 6 0.000364572 -0.007089773 0.000868873 10 1 0.000331097 -0.000038620 -0.001575961 11 1 0.000155209 -0.000281792 0.000144488 12 1 0.000299905 0.000609584 0.000381468 13 6 -0.000051633 0.000209634 0.000362340 14 1 -0.000021356 0.000125858 -0.000148975 15 1 -0.000071909 0.000023359 0.000144203 16 6 -0.000034325 -0.000192537 0.000424253 17 1 -0.000004178 -0.000103052 -0.000138327 18 1 -0.000074474 -0.000040479 0.000144262 19 8 -0.000883806 -0.000211620 0.000182329 20 8 -0.000834109 0.000248610 0.000209312 21 6 0.000074110 -0.000018295 0.000414263 22 1 0.000035342 0.000015795 -0.000025216 23 1 -0.000011573 -0.000006869 -0.000001444 ------------------------------------------------------------------- Cartesian Forces: Max 0.007874265 RMS 0.002340903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006901821 RMS 0.000971201 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 --- -0.05008 0.00192 0.00377 0.00480 0.00529 Eigenvalues --- 0.00790 0.00862 0.01055 0.01304 0.01334 Eigenvalues --- 0.01547 0.01864 0.01939 0.01949 0.02358 Eigenvalues --- 0.02640 0.02734 0.02823 0.03063 0.03467 Eigenvalues --- 0.04386 0.05189 0.05204 0.05386 0.05684 Eigenvalues --- 0.06201 0.06368 0.06698 0.06964 0.07477 Eigenvalues --- 0.07575 0.08539 0.08939 0.09152 0.10215 Eigenvalues --- 0.10240 0.10461 0.11445 0.13800 0.20135 Eigenvalues --- 0.22159 0.23315 0.23710 0.23955 0.24422 Eigenvalues --- 0.25043 0.25093 0.25146 0.25558 0.26522 Eigenvalues --- 0.26939 0.27615 0.28313 0.30805 0.31902 Eigenvalues --- 0.32810 0.34641 0.35912 0.37271 0.42094 Eigenvalues --- 0.52977 0.54173 0.61569 Eigenvectors required to have negative eigenvalues: R9 R4 D67 D61 D65 1 -0.50559 -0.46444 -0.21839 -0.21428 0.20156 D63 D74 D70 A29 D57 1 0.19620 0.17461 -0.15947 -0.15535 -0.14276 RFO step: Lambda0=1.410792537D-04 Lambda=-5.58478404D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00764873 RMS(Int)= 0.00005992 Iteration 2 RMS(Cart)= 0.00005373 RMS(Int)= 0.00003001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61913 0.00690 0.00000 0.00855 0.00857 2.62770 R2 2.66807 -0.00419 0.00000 -0.01103 -0.01099 2.65708 R3 2.05057 0.00006 0.00000 0.00035 0.00035 2.05092 R4 4.00285 -0.00034 0.00000 0.03732 0.03736 4.04021 R5 4.41770 0.00040 0.00000 0.03881 0.03880 4.45650 R6 2.05918 0.00051 0.00000 0.00041 0.00042 2.05960 R7 2.85072 0.00060 0.00000 -0.00139 -0.00138 2.84934 R8 2.61705 0.00690 0.00000 0.00902 0.00904 2.62609 R9 4.04214 -0.00038 0.00000 0.02558 0.02559 4.06772 R10 4.44052 0.00063 0.00000 0.02596 0.02593 4.46645 R11 2.05942 0.00024 0.00000 -0.00054 -0.00054 2.05888 R12 2.84956 0.00061 0.00000 -0.00110 -0.00109 2.84846 R13 2.05097 0.00006 0.00000 0.00026 0.00026 2.05124 R14 2.02672 0.00084 0.00000 0.00213 0.00210 2.02882 R15 2.63595 0.00560 0.00000 0.01017 0.01011 2.64606 R16 2.67328 0.00055 0.00000 -0.00273 -0.00273 2.67055 R17 4.48598 0.00048 0.00000 0.06951 0.06949 4.55547 R18 2.02550 0.00088 0.00000 0.00232 0.00231 2.02781 R19 2.66971 0.00058 0.00000 -0.00158 -0.00158 2.66813 R20 2.09454 -0.00007 0.00000 0.00038 0.00038 2.09493 R21 2.09771 0.00004 0.00000 0.00018 0.00018 2.09788 R22 2.91250 0.00023 0.00000 -0.00055 -0.00054 2.91197 R23 2.09437 -0.00007 0.00000 0.00037 0.00037 2.09474 R24 2.09766 0.00004 0.00000 0.00017 0.00017 2.09783 R25 2.74389 0.00088 0.00000 0.00102 0.00102 2.74491 R26 2.74268 0.00087 0.00000 0.00135 0.00135 2.74403 R27 2.07546 -0.00002 0.00000 -0.00016 -0.00016 2.07529 R28 2.07417 0.00000 0.00000 -0.00005 -0.00005 2.07412 A1 2.05458 0.00007 0.00000 0.00406 0.00401 2.05858 A2 2.11821 0.00015 0.00000 -0.00364 -0.00371 2.11450 A3 2.09418 -0.00014 0.00000 0.00298 0.00293 2.09712 A4 1.68059 0.00022 0.00000 -0.01003 -0.01000 1.67059 A5 1.55940 -0.00005 0.00000 -0.01444 -0.01443 1.54497 A6 2.10726 0.00019 0.00000 -0.00147 -0.00143 2.10584 A7 2.09258 -0.00029 0.00000 0.00461 0.00447 2.09705 A8 1.70162 -0.00012 0.00000 0.01101 0.01100 1.71263 A9 1.70793 -0.00014 0.00000 -0.00902 -0.00898 1.69895 A10 2.15835 0.00015 0.00000 -0.01023 -0.01024 2.14811 A11 2.00224 0.00011 0.00000 0.00040 0.00045 2.00269 A12 1.67278 0.00026 0.00000 -0.00720 -0.00717 1.66561 A13 1.55150 -0.00004 0.00000 -0.01081 -0.01079 1.54070 A14 2.10876 0.00024 0.00000 -0.00173 -0.00170 2.10705 A15 2.09565 -0.00033 0.00000 0.00374 0.00363 2.09928 A16 1.70733 -0.00013 0.00000 0.00588 0.00586 1.71319 A17 1.70006 -0.00011 0.00000 -0.00709 -0.00706 1.69300 A18 1.37891 0.00004 0.00000 0.01020 0.01018 1.38910 A19 2.14837 0.00017 0.00000 -0.00754 -0.00753 2.14084 A20 2.00194 0.00008 0.00000 0.00155 0.00158 2.00352 A21 2.05573 0.00007 0.00000 0.00372 0.00366 2.05940 A22 2.09347 -0.00013 0.00000 0.00313 0.00309 2.09656 A23 2.11806 0.00014 0.00000 -0.00362 -0.00367 2.11439 A24 1.88571 -0.00032 0.00000 -0.00239 -0.00239 1.88332 A25 1.78933 0.00055 0.00000 0.00292 0.00290 1.79223 A26 2.31377 -0.00048 0.00000 -0.01317 -0.01325 2.30052 A27 1.92615 0.00087 0.00000 0.01255 0.01262 1.93877 A28 1.90539 -0.00049 0.00000 -0.00011 -0.00010 1.90529 A29 1.47065 -0.00049 0.00000 -0.00559 -0.00558 1.46507 A30 1.88007 -0.00041 0.00000 -0.00133 -0.00133 1.87873 A31 1.78656 0.00065 0.00000 0.00489 0.00488 1.79145 A32 2.31505 -0.00056 0.00000 -0.01109 -0.01113 2.30392 A33 1.90834 -0.00058 0.00000 -0.00137 -0.00137 1.90697 A34 1.93041 0.00097 0.00000 0.01093 0.01096 1.94138 A35 1.92028 -0.00020 0.00000 -0.00224 -0.00222 1.91806 A36 1.88223 0.00003 0.00000 0.00145 0.00145 1.88368 A37 1.96596 0.00039 0.00000 0.00322 0.00319 1.96916 A38 1.84641 0.00008 0.00000 -0.00038 -0.00039 1.84602 A39 1.93199 0.00000 0.00000 -0.00171 -0.00169 1.93030 A40 1.91245 -0.00032 0.00000 -0.00048 -0.00049 1.91197 A41 1.96571 0.00033 0.00000 0.00312 0.00310 1.96880 A42 1.92068 -0.00018 0.00000 -0.00223 -0.00223 1.91845 A43 1.88177 0.00005 0.00000 0.00151 0.00152 1.88329 A44 1.93187 0.00001 0.00000 -0.00155 -0.00153 1.93034 A45 1.91266 -0.00029 0.00000 -0.00055 -0.00056 1.91210 A46 1.84666 0.00006 0.00000 -0.00044 -0.00044 1.84621 A47 1.87476 -0.00002 0.00000 -0.00039 -0.00042 1.87434 A48 1.87526 -0.00006 0.00000 -0.00073 -0.00077 1.87450 A49 1.85988 0.00114 0.00000 0.00191 0.00188 1.86176 A50 1.88956 -0.00031 0.00000 -0.00119 -0.00119 1.88837 A51 1.89742 -0.00021 0.00000 0.00024 0.00026 1.89767 A52 1.89011 -0.00035 0.00000 -0.00145 -0.00145 1.88866 A53 1.89810 -0.00018 0.00000 0.00012 0.00014 1.89823 A54 2.02226 0.00003 0.00000 0.00052 0.00052 2.02277 D1 -1.15690 -0.00024 0.00000 -0.00529 -0.00531 -1.16221 D2 -1.61832 -0.00035 0.00000 0.00021 0.00017 -1.61816 D3 -2.94772 -0.00028 0.00000 -0.01167 -0.01171 -2.95942 D4 0.63778 -0.00033 0.00000 -0.02097 -0.02099 0.61678 D5 1.79209 0.00020 0.00000 0.01509 0.01509 1.80717 D6 1.33067 0.00009 0.00000 0.02060 0.02056 1.35123 D7 0.00128 0.00015 0.00000 0.00872 0.00869 0.00996 D8 -2.69642 0.00010 0.00000 -0.00058 -0.00060 -2.69701 D9 -0.00308 0.00002 0.00000 0.00098 0.00097 -0.00211 D10 2.95039 0.00049 0.00000 0.01949 0.01958 2.96996 D11 -2.95483 -0.00044 0.00000 -0.01835 -0.01845 -2.97328 D12 -0.00136 0.00002 0.00000 0.00016 0.00016 -0.00121 D13 1.01592 -0.00009 0.00000 0.00081 0.00084 1.01676 D14 3.02693 -0.00051 0.00000 0.00109 0.00112 3.02804 D15 -3.13417 0.00013 0.00000 -0.00061 -0.00060 -3.13477 D16 -1.12316 -0.00029 0.00000 -0.00033 -0.00032 -1.12348 D17 -1.10338 0.00019 0.00000 0.00028 0.00029 -1.10310 D18 0.90762 -0.00023 0.00000 0.00056 0.00056 0.90819 D19 -0.60968 0.00023 0.00000 0.02046 0.02047 -0.58921 D20 -2.77428 0.00012 0.00000 0.02190 0.02190 -2.75238 D21 1.50265 0.00011 0.00000 0.02276 0.02276 1.52541 D22 1.16955 0.00033 0.00000 0.00424 0.00424 1.17379 D23 -0.99504 0.00022 0.00000 0.00568 0.00566 -0.98938 D24 -3.00130 0.00021 0.00000 0.00654 0.00652 -2.99478 D25 1.33704 0.00002 0.00000 -0.00572 -0.00564 1.33140 D26 -0.82756 -0.00009 0.00000 -0.00428 -0.00422 -0.83177 D27 -2.83381 -0.00010 0.00000 -0.00342 -0.00336 -2.83717 D28 2.95039 0.00016 0.00000 0.01224 0.01224 2.96264 D29 0.78580 0.00005 0.00000 0.01368 0.01367 0.79947 D30 -1.22046 0.00004 0.00000 0.01454 0.01453 -1.20593 D31 1.15109 0.00028 0.00000 0.00711 0.00714 1.15823 D32 -1.79958 -0.00016 0.00000 -0.01246 -0.01244 -1.81203 D33 1.60911 0.00037 0.00000 0.00353 0.00357 1.61269 D34 -1.34156 -0.00007 0.00000 -0.01604 -0.01601 -1.35757 D35 2.94410 0.00035 0.00000 0.00913 0.00916 2.95326 D36 -0.00658 -0.00009 0.00000 -0.01044 -0.01042 -0.01700 D37 -0.63025 0.00033 0.00000 0.01903 0.01905 -0.61119 D38 2.70227 -0.00011 0.00000 -0.00054 -0.00053 2.70174 D39 -1.01714 0.00005 0.00000 0.00050 0.00050 -1.01665 D40 -3.02795 0.00056 0.00000 0.00032 0.00033 -3.02762 D41 3.13197 -0.00023 0.00000 0.00269 0.00269 3.13465 D42 1.12116 0.00029 0.00000 0.00251 0.00252 1.12368 D43 1.10196 -0.00026 0.00000 0.00138 0.00137 1.10333 D44 -0.90885 0.00025 0.00000 0.00121 0.00120 -0.90765 D45 2.76307 -0.00011 0.00000 -0.01966 -0.01966 2.74342 D46 -1.51411 -0.00010 0.00000 -0.02049 -0.02048 -1.53459 D47 0.59844 -0.00023 0.00000 -0.01808 -0.01809 0.58035 D48 0.99714 -0.00026 0.00000 -0.00771 -0.00771 0.98944 D49 3.00315 -0.00026 0.00000 -0.00854 -0.00854 2.99461 D50 -1.16749 -0.00039 0.00000 -0.00613 -0.00614 -1.17363 D51 0.83392 0.00011 0.00000 -0.00065 -0.00068 0.83324 D52 2.83992 0.00011 0.00000 -0.00148 -0.00151 2.83841 D53 -1.33071 -0.00002 0.00000 0.00093 0.00088 -1.32983 D54 -0.78612 -0.00008 0.00000 -0.01115 -0.01114 -0.79727 D55 1.21988 -0.00008 0.00000 -0.01198 -0.01197 1.20791 D56 -2.95075 -0.00021 0.00000 -0.00957 -0.00958 -2.96033 D57 -2.30260 0.00014 0.00000 0.00654 0.00652 -2.29608 D58 0.33543 0.00030 0.00000 -0.00119 -0.00119 0.33424 D59 1.45447 0.00040 0.00000 0.00582 0.00586 1.46033 D60 0.00091 0.00003 0.00000 -0.00088 -0.00089 0.00002 D61 -1.80322 0.00027 0.00000 0.00478 0.00476 -1.79846 D62 1.92964 0.00030 0.00000 0.00349 0.00347 1.93311 D63 1.81939 -0.00031 0.00000 -0.00704 -0.00703 1.81236 D64 0.01526 -0.00006 0.00000 -0.00138 -0.00138 0.01389 D65 -2.53506 -0.00003 0.00000 -0.00267 -0.00267 -2.53773 D66 -1.93244 -0.00022 0.00000 -0.00304 -0.00303 -1.93547 D67 2.54663 0.00002 0.00000 0.00262 0.00262 2.54925 D68 -0.00370 0.00005 0.00000 0.00133 0.00133 -0.00237 D69 -1.96610 0.00031 0.00000 0.00839 0.00839 -1.95771 D70 2.70523 -0.00031 0.00000 0.00148 0.00144 2.70666 D71 0.03058 0.00002 0.00000 0.00705 0.00704 0.03762 D72 1.96545 -0.00048 0.00000 -0.00885 -0.00886 1.95659 D73 -0.02468 -0.00010 0.00000 -0.00916 -0.00916 -0.03384 D74 -2.71284 0.00035 0.00000 -0.00312 -0.00307 -2.71591 D75 0.00636 0.00000 0.00000 -0.00128 -0.00127 0.00508 D76 2.16476 0.00001 0.00000 -0.00309 -0.00307 2.16168 D77 -2.08824 -0.00008 0.00000 -0.00485 -0.00484 -2.09308 D78 -2.15179 -0.00002 0.00000 0.00057 0.00057 -2.15122 D79 0.00661 -0.00001 0.00000 -0.00123 -0.00123 0.00538 D80 2.03680 -0.00010 0.00000 -0.00300 -0.00299 2.03380 D81 2.10156 0.00008 0.00000 0.00232 0.00232 2.10387 D82 -2.02323 0.00009 0.00000 0.00052 0.00052 -2.02271 D83 0.00696 0.00000 0.00000 -0.00125 -0.00125 0.00571 D84 0.04253 0.00015 0.00000 0.01326 0.01328 0.05581 D85 2.07230 0.00018 0.00000 0.01197 0.01197 2.08427 D86 -2.00050 -0.00014 0.00000 0.01198 0.01199 -1.98851 D87 -0.04474 -0.00012 0.00000 -0.01248 -0.01249 -0.05723 D88 -2.07414 -0.00017 0.00000 -0.01135 -0.01135 -2.08549 D89 1.99784 0.00015 0.00000 -0.01111 -0.01112 1.98673 Item Value Threshold Converged? Maximum Force 0.006902 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.039456 0.001800 NO RMS Displacement 0.007640 0.001200 NO Predicted change in Energy=-2.131786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453906 1.103532 0.006895 2 6 0 -2.391568 1.739130 0.813337 3 6 0 -2.370035 -0.970665 0.782109 4 6 0 -1.444114 -0.302401 -0.009893 5 1 0 -0.858650 1.661484 -0.708813 6 1 0 -0.841854 -0.834310 -0.739684 7 6 0 -4.100429 1.093612 -0.297559 8 1 0 -3.842774 1.821254 -1.043738 9 6 0 -4.096623 -0.306459 -0.318428 10 1 0 -3.825544 -1.012555 -1.079631 11 1 0 -2.522118 -2.044204 0.675219 12 1 0 -2.554140 2.814005 0.735337 13 6 0 -2.775493 -0.404846 2.119096 14 1 0 -3.767184 -0.804029 2.412637 15 1 0 -2.061058 -0.781901 2.880574 16 6 0 -2.783994 1.135957 2.138349 17 1 0 -3.778263 1.516674 2.446946 18 1 0 -2.069342 1.501926 2.904974 19 8 0 -5.167193 -0.786882 0.466791 20 8 0 -5.177005 1.542785 0.500152 21 6 0 -5.839564 0.367505 1.037047 22 1 0 -6.879289 0.368071 0.683484 23 1 0 -5.703575 0.352192 2.126060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390519 0.000000 3 C 2.396360 2.710061 0.000000 4 C 1.406067 2.396503 1.389667 0.000000 5 H 1.085301 2.161667 3.381617 2.165201 0.000000 6 H 2.164999 3.381728 2.160968 1.085467 2.496041 7 C 2.663996 2.137987 2.901928 3.014567 3.316735 8 H 2.706593 2.358276 3.646572 3.366350 3.007107 9 C 3.012949 2.893534 2.152547 2.670397 3.809156 10 H 3.359022 3.634747 2.363544 2.705526 4.011290 11 H 3.390571 3.788105 1.089514 2.159942 4.291246 12 H 2.160291 1.089894 3.789434 3.391092 2.507700 13 C 2.912591 2.539496 1.507343 2.513098 3.992627 14 H 3.844169 3.304200 2.153698 3.393662 4.927653 15 H 3.490203 3.276935 2.129473 2.994218 4.505509 16 C 2.512625 1.507805 2.539410 2.911889 3.476990 17 H 3.395168 2.154318 3.307815 3.846211 4.301618 18 H 2.989371 2.129564 3.272717 3.484674 3.814536 19 O 4.192096 3.768942 2.820868 3.784609 5.093140 20 O 3.781231 2.809856 3.778361 4.195156 4.485963 21 C 4.564750 3.717536 3.727375 4.567805 5.434326 22 H 5.516653 4.694284 4.704818 5.520094 6.313438 23 H 4.807812 3.823118 3.829966 4.809760 5.764030 6 7 8 9 10 6 H 0.000000 7 C 3.811911 0.000000 8 H 4.018705 1.073606 0.000000 9 C 3.324095 1.400232 2.262229 0.000000 10 H 3.008279 2.263436 2.834089 1.073073 0.000000 11 H 2.507804 3.644620 4.431784 2.546794 2.417172 12 H 4.291598 2.533305 2.410651 3.636890 4.421893 13 C 3.477933 3.137045 4.012247 2.774272 3.421078 14 H 4.300651 3.325246 4.341008 2.795501 3.498975 15 H 3.820402 4.216291 5.034992 3.821411 4.341640 16 C 3.992109 2.769196 3.422912 3.136768 4.007035 17 H 4.929932 2.795546 3.504540 3.327530 4.340044 18 H 4.499806 3.814217 4.340432 4.215500 5.028314 19 O 4.490700 2.293137 3.292136 1.411911 2.059702 20 O 5.097186 1.413193 2.059444 2.292815 3.294226 21 C 5.438588 2.309328 3.229585 2.308545 3.231280 22 H 6.318366 3.034950 3.783578 3.033488 3.786828 23 H 5.766854 2.998952 3.958326 2.998605 3.958029 11 12 13 14 15 11 H 0.000000 12 H 4.858686 0.000000 13 C 2.199199 3.510667 0.000000 14 H 2.471203 4.168330 1.108587 0.000000 15 H 2.582552 4.216124 1.110152 1.769271 0.000000 16 C 3.510378 2.199346 1.540946 2.192131 2.179842 17 H 4.170943 2.472074 2.192092 2.320983 2.901770 18 H 4.213294 2.581454 2.179915 2.905596 2.283972 19 O 2.936107 4.457190 2.931943 2.397214 3.933757 20 O 4.466045 2.924163 3.490201 3.339571 4.558475 21 C 4.117367 4.107359 3.340042 2.749454 4.358536 22 H 4.980370 4.969124 4.415826 3.748198 5.418947 23 H 4.239023 4.232443 3.024370 2.273452 3.888880 16 17 18 19 20 16 C 0.000000 17 H 1.108489 0.000000 18 H 1.110123 1.769298 0.000000 19 O 3.488704 3.340136 4.558514 0.000000 20 O 2.928430 2.397325 3.929682 2.329926 0.000000 21 C 3.337648 2.749066 4.357824 1.452544 1.452076 22 H 4.413357 3.747726 5.418139 2.076571 2.076376 23 H 3.022977 2.272842 3.890532 2.082875 2.082875 21 22 23 21 C 0.000000 22 H 1.098196 0.000000 23 H 1.097578 1.861070 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020033 0.709809 -0.700538 2 6 0 1.088324 1.354888 0.105275 3 6 0 1.102170 -1.355125 0.097030 4 6 0 2.025833 -0.696237 -0.705396 5 1 0 2.613125 1.259971 -1.424031 6 1 0 2.622830 -1.236033 -1.433718 7 6 0 -0.628047 0.704767 -0.991265 8 1 0 -0.372236 1.425304 -1.744934 9 6 0 -0.628238 -0.695437 -1.000221 10 1 0 -0.363062 -1.408746 -1.756766 11 1 0 0.946555 -2.429101 0.000077 12 1 0 0.928337 2.429514 0.018957 13 6 0 0.705206 -0.776810 1.431217 14 1 0 -0.286057 -1.170682 1.733252 15 1 0 1.422522 -1.149387 2.192192 16 6 0 0.701084 0.764118 1.437383 17 1 0 -0.290513 1.150250 1.747840 18 1 0 1.420706 1.134578 2.197170 19 8 0 -1.696061 -1.166140 -0.205434 20 8 0 -1.699230 1.163745 -0.191877 21 6 0 -2.362264 -0.005051 0.358419 22 1 0 -3.403799 -0.004560 0.010223 23 1 0 -2.220686 -0.011483 1.446808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9002842 1.0976224 1.0229514 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 383.3601673993 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\ql2415\Desktop\computational\Ex2\exo_bb_ts_pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001428 -0.000255 0.000468 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) = -0.543106207755E-02 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233717 0.000537808 -0.000020447 2 6 0.000194865 0.000223907 0.000419161 3 6 -0.000022514 -0.000195744 0.000402963 4 6 0.000277857 -0.000492285 -0.000101324 5 1 -0.000026398 0.000007574 -0.000064661 6 1 -0.000023385 -0.000005027 -0.000059491 7 6 -0.000520597 0.000221291 -0.000192905 8 1 0.000069971 -0.000002964 -0.000051134 9 6 -0.000298364 -0.000149262 -0.000148770 10 1 0.000085720 -0.000039377 -0.000013850 11 1 -0.000054717 0.000037321 -0.000055713 12 1 -0.000083613 -0.000087706 -0.000057641 13 6 0.000048880 -0.000009683 -0.000048516 14 1 -0.000017860 0.000002850 0.000003091 15 1 -0.000012125 -0.000023095 0.000004454 16 6 0.000048573 -0.000024690 -0.000075656 17 1 -0.000015256 0.000003789 0.000002334 18 1 -0.000011176 0.000015910 0.000010167 19 8 0.000067531 0.000003902 0.000014587 20 8 0.000096832 -0.000014351 -0.000009122 21 6 -0.000032482 -0.000010162 0.000044600 22 1 -0.000010975 -0.000001041 0.000006970 23 1 0.000005514 0.000001034 -0.000009096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537808 RMS 0.000157612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538291 RMS 0.000066470 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05133 0.00192 0.00378 0.00479 0.00543 Eigenvalues --- 0.00843 0.00869 0.01083 0.01295 0.01401 Eigenvalues --- 0.01538 0.01866 0.01942 0.01956 0.02365 Eigenvalues --- 0.02640 0.02732 0.02829 0.03064 0.03470 Eigenvalues --- 0.04375 0.05167 0.05204 0.05386 0.05684 Eigenvalues --- 0.06202 0.06368 0.06698 0.06962 0.07482 Eigenvalues --- 0.07578 0.08539 0.08939 0.09156 0.10214 Eigenvalues --- 0.10243 0.10461 0.11451 0.13804 0.20134 Eigenvalues --- 0.22161 0.23315 0.23710 0.23957 0.24421 Eigenvalues --- 0.25043 0.25093 0.25146 0.25558 0.26524 Eigenvalues --- 0.26940 0.27616 0.28311 0.30809 0.31899 Eigenvalues --- 0.32812 0.34645 0.35951 0.37269 0.42117 Eigenvalues --- 0.52979 0.54184 0.61492 Eigenvectors required to have negative eigenvalues: R9 R4 D67 D61 D65 1 0.50533 0.47011 0.21344 0.20982 -0.19739 D63 D74 D70 A29 D57 1 -0.19296 -0.17392 0.15868 0.15120 0.13996 RFO step: Lambda0=2.398167502D-06 Lambda=-4.20436342D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124613 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62770 0.00019 0.00000 0.00088 0.00088 2.62858 R2 2.65708 0.00054 0.00000 0.00051 0.00051 2.65759 R3 2.05092 0.00003 0.00000 -0.00004 -0.00004 2.05088 R4 4.04021 0.00023 0.00000 0.00091 0.00091 4.04112 R5 4.45650 0.00013 0.00000 0.00353 0.00353 4.46003 R6 2.05960 -0.00007 0.00000 -0.00030 -0.00030 2.05930 R7 2.84934 -0.00001 0.00000 -0.00027 -0.00027 2.84907 R8 2.62609 0.00027 0.00000 0.00127 0.00127 2.62737 R9 4.06772 0.00020 0.00000 -0.00595 -0.00595 4.06177 R10 4.46645 0.00007 0.00000 -0.00092 -0.00092 4.46553 R11 2.05888 -0.00002 0.00000 -0.00009 -0.00009 2.05880 R12 2.84846 -0.00003 0.00000 -0.00017 -0.00017 2.84830 R13 2.05124 0.00003 0.00000 -0.00011 -0.00011 2.05113 R14 2.02882 0.00002 0.00000 0.00005 0.00005 2.02888 R15 2.64606 0.00023 0.00000 0.00119 0.00119 2.64724 R16 2.67055 -0.00006 0.00000 -0.00063 -0.00063 2.66991 R17 4.55547 0.00003 0.00000 0.00050 0.00050 4.55597 R18 2.02781 0.00003 0.00000 0.00025 0.00025 2.02806 R19 2.66813 -0.00003 0.00000 0.00002 0.00002 2.66815 R20 2.09493 0.00002 0.00000 0.00008 0.00008 2.09500 R21 2.09788 0.00000 0.00000 -0.00003 -0.00003 2.09785 R22 2.91197 0.00009 0.00000 0.00003 0.00003 2.91200 R23 2.09474 0.00002 0.00000 0.00011 0.00011 2.09485 R24 2.09783 0.00001 0.00000 -0.00001 -0.00001 2.09781 R25 2.74491 0.00002 0.00000 -0.00001 -0.00001 2.74490 R26 2.74403 0.00004 0.00000 0.00022 0.00022 2.74425 R27 2.07529 0.00001 0.00000 -0.00001 -0.00001 2.07528 R28 2.07412 -0.00001 0.00000 -0.00001 -0.00001 2.07411 A1 2.05858 -0.00008 0.00000 -0.00054 -0.00054 2.05804 A2 2.11450 0.00004 0.00000 0.00014 0.00014 2.11465 A3 2.09712 0.00003 0.00000 0.00013 0.00013 2.09725 A4 1.67059 0.00006 0.00000 0.00053 0.00053 1.67111 A5 1.54497 0.00003 0.00000 -0.00008 -0.00008 1.54489 A6 2.10584 -0.00003 0.00000 0.00011 0.00011 2.10595 A7 2.09705 0.00000 0.00000 -0.00041 -0.00041 2.09664 A8 1.71263 -0.00006 0.00000 -0.00210 -0.00210 1.71052 A9 1.69895 -0.00004 0.00000 0.00085 0.00085 1.69980 A10 2.14811 -0.00004 0.00000 0.00074 0.00074 2.14886 A11 2.00269 0.00004 0.00000 0.00059 0.00059 2.00328 A12 1.66561 0.00004 0.00000 0.00161 0.00161 1.66722 A13 1.54070 0.00002 0.00000 0.00131 0.00131 1.54201 A14 2.10705 -0.00003 0.00000 -0.00034 -0.00034 2.10671 A15 2.09928 0.00000 0.00000 -0.00084 -0.00085 2.09843 A16 1.71319 -0.00003 0.00000 -0.00213 -0.00213 1.71107 A17 1.69300 -0.00003 0.00000 0.00208 0.00208 1.69508 A18 1.38910 -0.00002 0.00000 -0.00223 -0.00223 1.38687 A19 2.14084 -0.00002 0.00000 0.00231 0.00231 2.14316 A20 2.00352 0.00004 0.00000 0.00053 0.00053 2.00405 A21 2.05940 -0.00008 0.00000 -0.00064 -0.00065 2.05875 A22 2.09656 0.00003 0.00000 0.00023 0.00022 2.09678 A23 2.11439 0.00004 0.00000 0.00013 0.00013 2.11452 A24 1.88332 -0.00002 0.00000 -0.00104 -0.00104 1.88228 A25 1.79223 0.00000 0.00000 -0.00080 -0.00080 1.79143 A26 2.30052 0.00002 0.00000 -0.00127 -0.00127 2.29925 A27 1.93877 0.00005 0.00000 0.00137 0.00137 1.94014 A28 1.90529 -0.00003 0.00000 0.00012 0.00012 1.90540 A29 1.46507 0.00002 0.00000 -0.00179 -0.00179 1.46328 A30 1.87873 0.00002 0.00000 0.00082 0.00082 1.87955 A31 1.79145 -0.00002 0.00000 -0.00073 -0.00073 1.79072 A32 2.30392 0.00004 0.00000 -0.00122 -0.00123 2.30270 A33 1.90697 -0.00003 0.00000 -0.00043 -0.00043 1.90654 A34 1.94138 0.00003 0.00000 0.00019 0.00019 1.94157 A35 1.91806 -0.00001 0.00000 0.00004 0.00004 1.91809 A36 1.88368 -0.00002 0.00000 0.00025 0.00025 1.88393 A37 1.96916 0.00005 0.00000 -0.00033 -0.00033 1.96882 A38 1.84602 0.00000 0.00000 -0.00014 -0.00014 1.84588 A39 1.93030 -0.00004 0.00000 -0.00014 -0.00014 1.93016 A40 1.91197 0.00002 0.00000 0.00035 0.00035 1.91231 A41 1.96880 0.00008 0.00000 -0.00008 -0.00008 1.96872 A42 1.91845 -0.00002 0.00000 -0.00014 -0.00014 1.91831 A43 1.88329 -0.00002 0.00000 0.00033 0.00033 1.88362 A44 1.93034 -0.00005 0.00000 -0.00013 -0.00013 1.93022 A45 1.91210 0.00001 0.00000 0.00023 0.00023 1.91233 A46 1.84621 0.00001 0.00000 -0.00021 -0.00021 1.84601 A47 1.87434 0.00003 0.00000 0.00016 0.00016 1.87449 A48 1.87450 0.00003 0.00000 0.00006 0.00006 1.87456 A49 1.86176 0.00000 0.00000 0.00002 0.00002 1.86178 A50 1.88837 0.00001 0.00000 0.00006 0.00006 1.88843 A51 1.89767 -0.00001 0.00000 0.00002 0.00002 1.89769 A52 1.88866 0.00001 0.00000 0.00000 0.00000 1.88865 A53 1.89823 -0.00001 0.00000 -0.00015 -0.00015 1.89809 A54 2.02277 0.00000 0.00000 0.00005 0.00005 2.02282 D1 -1.16221 0.00001 0.00000 0.00069 0.00069 -1.16152 D2 -1.61816 0.00003 0.00000 0.00123 0.00123 -1.61692 D3 -2.95942 0.00005 0.00000 0.00283 0.00283 -2.95659 D4 0.61678 0.00000 0.00000 0.00192 0.00192 0.61870 D5 1.80717 -0.00003 0.00000 -0.00104 -0.00105 1.80613 D6 1.35123 -0.00001 0.00000 -0.00051 -0.00051 1.35073 D7 0.00996 0.00001 0.00000 0.00109 0.00109 0.01106 D8 -2.69701 -0.00004 0.00000 0.00018 0.00018 -2.69683 D9 -0.00211 0.00000 0.00000 0.00044 0.00044 -0.00167 D10 2.96996 -0.00003 0.00000 -0.00144 -0.00144 2.96852 D11 -2.97328 0.00004 0.00000 0.00216 0.00216 -2.97112 D12 -0.00121 0.00000 0.00000 0.00028 0.00028 -0.00093 D13 1.01676 0.00006 0.00000 0.00044 0.00044 1.01720 D14 3.02804 0.00003 0.00000 -0.00022 -0.00022 3.02782 D15 -3.13477 0.00004 0.00000 0.00024 0.00024 -3.13453 D16 -1.12348 0.00000 0.00000 -0.00042 -0.00042 -1.12390 D17 -1.10310 0.00006 0.00000 0.00058 0.00058 -1.10252 D18 0.90819 0.00002 0.00000 -0.00008 -0.00008 0.90811 D19 -0.58921 -0.00005 0.00000 -0.00153 -0.00153 -0.59073 D20 -2.75238 -0.00002 0.00000 -0.00120 -0.00120 -2.75358 D21 1.52541 0.00000 0.00000 -0.00106 -0.00106 1.52435 D22 1.17379 0.00000 0.00000 -0.00048 -0.00048 1.17330 D23 -0.98938 0.00003 0.00000 -0.00015 -0.00015 -0.98954 D24 -2.99478 0.00004 0.00000 -0.00002 -0.00002 -2.99480 D25 1.33140 -0.00004 0.00000 -0.00137 -0.00137 1.33003 D26 -0.83177 -0.00001 0.00000 -0.00104 -0.00104 -0.83281 D27 -2.83717 0.00000 0.00000 -0.00090 -0.00090 -2.83807 D28 2.96264 -0.00008 0.00000 -0.00229 -0.00229 2.96035 D29 0.79947 -0.00005 0.00000 -0.00196 -0.00196 0.79751 D30 -1.20593 -0.00003 0.00000 -0.00182 -0.00182 -1.20775 D31 1.15823 -0.00001 0.00000 0.00003 0.00003 1.15826 D32 -1.81203 0.00002 0.00000 0.00192 0.00192 -1.81011 D33 1.61269 -0.00002 0.00000 0.00019 0.00019 1.61288 D34 -1.35757 0.00002 0.00000 0.00209 0.00209 -1.35548 D35 2.95326 -0.00003 0.00000 -0.00156 -0.00156 2.95170 D36 -0.01700 0.00000 0.00000 0.00033 0.00033 -0.01666 D37 -0.61119 0.00000 0.00000 -0.00323 -0.00323 -0.61443 D38 2.70174 0.00003 0.00000 -0.00134 -0.00134 2.70040 D39 -1.01665 -0.00006 0.00000 0.00001 0.00001 -1.01664 D40 -3.02762 -0.00002 0.00000 0.00050 0.00050 -3.02712 D41 3.13465 -0.00003 0.00000 0.00042 0.00042 3.13507 D42 1.12368 0.00000 0.00000 0.00091 0.00091 1.12459 D43 1.10333 -0.00005 0.00000 -0.00014 -0.00014 1.10319 D44 -0.90765 -0.00002 0.00000 0.00035 0.00035 -0.90730 D45 2.74342 0.00001 0.00000 0.00323 0.00323 2.74664 D46 -1.53459 0.00000 0.00000 0.00322 0.00322 -1.53138 D47 0.58035 0.00004 0.00000 0.00362 0.00362 0.58397 D48 0.98944 -0.00002 0.00000 0.00024 0.00024 0.98967 D49 2.99461 -0.00003 0.00000 0.00022 0.00023 2.99484 D50 -1.17363 0.00001 0.00000 0.00062 0.00062 -1.17300 D51 0.83324 0.00000 0.00000 0.00011 0.00011 0.83335 D52 2.83841 -0.00001 0.00000 0.00010 0.00010 2.83851 D53 -1.32983 0.00003 0.00000 0.00050 0.00050 -1.32933 D54 -0.79727 0.00002 0.00000 0.00147 0.00147 -0.79580 D55 1.20791 0.00001 0.00000 0.00146 0.00146 1.20937 D56 -2.96033 0.00005 0.00000 0.00186 0.00186 -2.95847 D57 -2.29608 0.00006 0.00000 -0.00004 -0.00004 -2.29612 D58 0.33424 0.00000 0.00000 0.00050 0.00050 0.33474 D59 1.46033 -0.00001 0.00000 -0.00072 -0.00072 1.45961 D60 0.00002 0.00001 0.00000 -0.00023 -0.00023 -0.00022 D61 -1.79846 0.00007 0.00000 -0.00375 -0.00375 -1.80221 D62 1.93311 -0.00002 0.00000 -0.00088 -0.00088 1.93223 D63 1.81236 -0.00007 0.00000 0.00016 0.00016 1.81251 D64 0.01389 -0.00001 0.00000 -0.00336 -0.00336 0.01052 D65 -2.53773 -0.00009 0.00000 -0.00049 -0.00049 -2.53822 D66 -1.93547 0.00003 0.00000 0.00116 0.00116 -1.93431 D67 2.54925 0.00009 0.00000 -0.00236 -0.00236 2.54689 D68 -0.00237 0.00000 0.00000 0.00051 0.00051 -0.00186 D69 -1.95771 0.00002 0.00000 0.00176 0.00176 -1.95595 D70 2.70666 0.00006 0.00000 0.00013 0.00013 2.70680 D71 0.03762 -0.00001 0.00000 0.00024 0.00024 0.03786 D72 1.95659 0.00001 0.00000 -0.00066 -0.00066 1.95593 D73 -0.03384 0.00001 0.00000 -0.00106 -0.00106 -0.03490 D74 -2.71591 -0.00006 0.00000 0.00165 0.00165 -2.71427 D75 0.00508 0.00000 0.00000 -0.00121 -0.00121 0.00388 D76 2.16168 -0.00002 0.00000 -0.00154 -0.00154 2.16014 D77 -2.09308 -0.00003 0.00000 -0.00173 -0.00173 -2.09481 D78 -2.15122 0.00001 0.00000 -0.00091 -0.00091 -2.15213 D79 0.00538 0.00000 0.00000 -0.00125 -0.00125 0.00413 D80 2.03380 -0.00001 0.00000 -0.00144 -0.00144 2.03237 D81 2.10387 0.00002 0.00000 -0.00086 -0.00086 2.10301 D82 -2.02271 0.00001 0.00000 -0.00120 -0.00120 -2.02391 D83 0.00571 -0.00001 0.00000 -0.00139 -0.00139 0.00433 D84 0.05581 -0.00001 0.00000 0.00119 0.00119 0.05700 D85 2.08427 0.00001 0.00000 0.00123 0.00123 2.08550 D86 -1.98851 0.00000 0.00000 0.00134 0.00134 -1.98717 D87 -0.05723 0.00001 0.00000 -0.00088 -0.00088 -0.05811 D88 -2.08549 0.00000 0.00000 -0.00096 -0.00096 -2.08646 D89 1.98673 0.00000 0.00000 -0.00093 -0.00093 1.98580 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000066 0.000300 YES Maximum Displacement 0.007221 0.001800 NO RMS Displacement 0.001246 0.001200 NO Predicted change in Energy=-9.030586D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452956 1.103891 0.008046 2 6 0 -2.392074 1.739201 0.813822 3 6 0 -2.372272 -0.969945 0.781517 4 6 0 -1.443774 -0.302311 -0.009184 5 1 0 -0.857709 1.661917 -0.707580 6 1 0 -0.841848 -0.834441 -0.739004 7 6 0 -4.100498 1.093704 -0.298680 8 1 0 -3.842712 1.820037 -1.046127 9 6 0 -4.095684 -0.307008 -0.318608 10 1 0 -3.825951 -1.012516 -1.081018 11 1 0 -2.525939 -2.043065 0.673177 12 1 0 -2.556412 2.813554 0.734565 13 6 0 -2.775789 -0.404797 2.119275 14 1 0 -3.767250 -0.803846 2.413934 15 1 0 -2.060627 -0.782356 2.879795 16 6 0 -2.784188 1.136021 2.138764 17 1 0 -3.778559 1.516648 2.447357 18 1 0 -2.069790 1.502064 2.905578 19 8 0 -5.166057 -0.787104 0.467102 20 8 0 -5.176671 1.542686 0.499088 21 6 0 -5.838103 0.367355 1.037576 22 1 0 -6.878314 0.367357 0.685468 23 1 0 -5.700537 0.352829 2.126395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390984 0.000000 3 C 2.396705 2.709410 0.000000 4 C 1.406338 2.396744 1.390342 0.000000 5 H 1.085280 2.162155 3.382012 2.165507 0.000000 6 H 2.165333 3.382026 2.161606 1.085410 2.496606 7 C 2.665270 2.138467 2.900386 3.015103 3.317491 8 H 2.708334 2.360147 3.645062 3.366677 3.008298 9 C 3.013528 2.893381 2.149398 2.669905 3.809521 10 H 3.361004 3.635708 2.363056 2.707026 4.012794 11 H 3.390727 3.787247 1.089467 2.160306 4.291431 12 H 2.160646 1.089735 3.788267 3.391126 2.508315 13 C 2.912614 2.539325 1.507254 2.512987 3.992675 14 H 3.844960 3.304323 2.153680 3.394345 4.928414 15 H 3.489146 3.276637 2.129574 2.992850 4.504525 16 C 2.512602 1.507663 2.539072 2.911904 3.477005 17 H 3.395443 2.154137 3.306933 3.846352 4.301871 18 H 2.989100 2.129681 3.273218 3.484753 3.814395 19 O 4.192101 3.767945 2.817361 3.783816 5.093078 20 O 3.781497 2.809209 3.775941 4.194863 4.485945 21 C 4.564201 3.715796 3.723697 4.566649 5.433763 22 H 5.516873 4.693056 4.701278 5.519530 6.313806 23 H 4.805564 3.819790 3.825673 4.807279 5.761780 6 7 8 9 10 6 H 0.000000 7 C 3.811880 0.000000 8 H 4.018179 1.073635 0.000000 9 C 3.323006 1.400861 2.262211 0.000000 10 H 3.008913 2.263535 2.832818 1.073205 0.000000 11 H 2.508225 3.641849 4.428708 2.541974 2.414387 12 H 4.291736 2.531734 2.410913 3.635441 4.421186 13 C 3.477712 3.137972 4.013475 2.773979 3.422578 14 H 4.301154 3.327165 4.343096 2.796695 3.501668 15 H 3.818880 4.217035 5.035985 3.820628 4.342509 16 C 3.992111 2.770486 3.425183 3.137041 4.008551 17 H 4.929988 2.797006 3.507219 3.328190 4.341468 18 H 4.500008 3.815469 4.342848 4.215728 5.029927 19 O 4.489511 2.293311 3.292156 1.411924 2.059944 20 O 5.096498 1.412858 2.060112 2.293147 3.293970 21 C 5.437197 2.309206 3.230122 2.308684 3.231291 22 H 6.317622 3.035191 3.784651 3.034132 3.787009 23 H 5.764285 2.998334 3.958423 2.998162 3.957997 11 12 13 14 15 11 H 0.000000 12 H 4.857102 0.000000 13 C 2.199443 3.510460 0.000000 14 H 2.471184 4.167972 1.108629 0.000000 15 H 2.583615 4.216442 1.110134 1.769194 0.000000 16 C 3.510161 2.199493 1.540964 2.192080 2.180101 17 H 4.169931 2.471692 2.192062 2.320762 2.902364 18 H 4.214217 2.582654 2.180098 2.905220 2.284584 19 O 2.930892 4.454943 2.930736 2.397311 3.932532 20 O 4.462544 2.921697 3.490262 3.340556 4.558873 21 C 4.112583 4.104290 3.338272 2.748546 4.357170 22 H 4.975284 4.966399 4.413925 3.746736 5.417288 23 H 4.234409 4.228224 3.021290 2.271162 3.886541 16 17 18 19 20 16 C 0.000000 17 H 1.108549 0.000000 18 H 1.110115 1.769201 0.000000 19 O 3.488003 3.339735 4.557776 0.000000 20 O 2.928803 2.398155 3.930083 2.330033 0.000000 21 C 3.336144 2.747740 4.356280 1.452536 1.452192 22 H 4.411890 3.746145 5.416488 2.076604 2.076469 23 H 3.019707 2.269689 3.887182 2.082876 2.082864 21 22 23 21 C 0.000000 22 H 1.098189 0.000000 23 H 1.097572 1.861086 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020971 0.709413 -0.699805 2 6 0 1.088103 1.354629 0.105360 3 6 0 1.099376 -1.354744 0.096507 4 6 0 2.025723 -0.696907 -0.704856 5 1 0 2.614134 1.259341 -1.423386 6 1 0 2.622126 -1.237232 -1.433187 7 6 0 -0.628179 0.704854 -0.992459 8 1 0 -0.372120 1.423863 -1.747542 9 6 0 -0.627792 -0.695986 -1.000232 10 1 0 -0.364284 -1.408926 -1.757892 11 1 0 0.941827 -2.428278 -0.001686 12 1 0 0.926662 2.428762 0.017633 13 6 0 0.704704 -0.776748 1.431411 14 1 0 -0.286407 -1.170119 1.734755 15 1 0 1.422720 -1.149930 2.191402 16 6 0 0.701162 0.764200 1.437546 17 1 0 -0.290380 1.150602 1.748060 18 1 0 1.420742 1.134645 2.197369 19 8 0 -1.695459 -1.165892 -0.204742 20 8 0 -1.698717 1.164109 -0.192958 21 6 0 -2.360906 -0.004428 0.359210 22 1 0 -3.402964 -0.004225 0.012608 23 1 0 -2.217614 -0.009935 1.447374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000556 1.0980390 1.0234220 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 383.3792718115 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\ql2415\Desktop\computational\Ex2\exo_bb_ts_pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000108 0.000014 0.000132 Ang= 0.02 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) = -0.543257875847E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072604 -0.000174358 -0.000068028 2 6 -0.000128982 0.000056588 0.000021904 3 6 -0.000271582 -0.000031034 -0.000010313 4 6 0.000114968 0.000208618 -0.000110718 5 1 0.000005898 0.000000204 0.000005196 6 1 0.000008296 0.000000072 0.000007730 7 6 0.000080315 0.000192382 0.000048265 8 1 -0.000009152 0.000011537 -0.000006016 9 6 0.000144959 -0.000209728 0.000119538 10 1 0.000005223 -0.000002627 -0.000037825 11 1 0.000020494 -0.000014993 0.000015996 12 1 -0.000000425 -0.000017236 0.000001033 13 6 0.000010676 -0.000005391 0.000016210 14 1 -0.000000162 0.000000986 -0.000001376 15 1 -0.000001256 0.000002502 0.000000629 16 6 0.000006887 -0.000000649 -0.000005020 17 1 0.000000651 0.000000463 -0.000000189 18 1 0.000000611 -0.000002702 0.000000486 19 8 -0.000047149 -0.000002235 0.000020131 20 8 -0.000001933 -0.000002536 -0.000012808 21 6 -0.000010382 -0.000009955 -0.000002956 22 1 0.000000068 -0.000000325 -0.000000882 23 1 -0.000000626 0.000000417 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271582 RMS 0.000069798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183891 RMS 0.000025750 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06125 0.00201 0.00379 0.00480 0.00535 Eigenvalues --- 0.00829 0.00864 0.01086 0.01363 0.01475 Eigenvalues --- 0.01603 0.01868 0.01946 0.01955 0.02361 Eigenvalues --- 0.02639 0.02757 0.02904 0.03094 0.03496 Eigenvalues --- 0.04435 0.05158 0.05209 0.05385 0.05684 Eigenvalues --- 0.06203 0.06368 0.06699 0.06965 0.07501 Eigenvalues --- 0.07576 0.08539 0.08939 0.09159 0.10214 Eigenvalues --- 0.10245 0.10461 0.11449 0.13803 0.20127 Eigenvalues --- 0.22154 0.23312 0.23710 0.23958 0.24412 Eigenvalues --- 0.25043 0.25093 0.25146 0.25557 0.26526 Eigenvalues --- 0.26939 0.27616 0.28310 0.30812 0.31892 Eigenvalues --- 0.32811 0.34644 0.35901 0.37247 0.42126 Eigenvalues --- 0.52979 0.54174 0.61246 Eigenvectors required to have negative eigenvalues: R9 R4 D61 D67 D65 1 -0.53633 -0.42731 -0.22629 -0.22123 0.18144 D74 D63 A29 D70 R10 1 0.18063 0.17697 -0.15144 -0.14508 -0.14014 RFO step: Lambda0=5.708409298D-07 Lambda=-4.97586449D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050913 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62858 0.00012 0.00000 -0.00018 -0.00018 2.62840 R2 2.65759 -0.00011 0.00000 0.00001 0.00001 2.65760 R3 2.05088 0.00000 0.00000 0.00004 0.00004 2.05092 R4 4.04112 -0.00005 0.00000 0.00379 0.00379 4.04491 R5 4.46003 -0.00002 0.00000 0.00042 0.00042 4.46045 R6 2.05930 -0.00001 0.00000 -0.00013 -0.00013 2.05917 R7 2.84907 0.00000 0.00000 -0.00014 -0.00014 2.84893 R8 2.62737 0.00018 0.00000 0.00012 0.00012 2.62749 R9 4.06177 -0.00010 0.00000 -0.00087 -0.00087 4.06090 R10 4.46553 -0.00003 0.00000 -0.00066 -0.00066 4.46487 R11 2.05880 0.00001 0.00000 0.00004 0.00004 2.05883 R12 2.84830 0.00001 0.00000 0.00002 0.00002 2.84832 R13 2.05113 0.00000 0.00000 -0.00002 -0.00002 2.05111 R14 2.02888 0.00001 0.00000 -0.00007 -0.00007 2.02881 R15 2.64724 0.00014 0.00000 -0.00003 -0.00003 2.64722 R16 2.66991 -0.00001 0.00000 -0.00023 -0.00023 2.66969 R17 4.55597 -0.00002 0.00000 0.00095 0.00095 4.55691 R18 2.02806 0.00003 0.00000 0.00011 0.00011 2.02818 R19 2.66815 0.00004 0.00000 0.00017 0.00017 2.66832 R20 2.09500 0.00000 0.00000 0.00000 0.00000 2.09501 R21 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 R22 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R23 2.09485 0.00000 0.00000 0.00003 0.00003 2.09489 R24 2.09781 0.00000 0.00000 0.00001 0.00001 2.09783 R25 2.74490 0.00001 0.00000 -0.00005 -0.00005 2.74485 R26 2.74425 0.00003 0.00000 0.00009 0.00009 2.74434 R27 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R28 2.07411 0.00000 0.00000 -0.00001 -0.00001 2.07410 A1 2.05804 0.00001 0.00000 0.00021 0.00021 2.05825 A2 2.11465 0.00000 0.00000 -0.00005 -0.00005 2.11459 A3 2.09725 0.00000 0.00000 -0.00009 -0.00009 2.09715 A4 1.67111 0.00000 0.00000 -0.00065 -0.00065 1.67046 A5 1.54489 0.00000 0.00000 -0.00050 -0.00050 1.54439 A6 2.10595 0.00000 0.00000 0.00013 0.00013 2.10608 A7 2.09664 0.00000 0.00000 0.00035 0.00034 2.09698 A8 1.71052 0.00001 0.00000 0.00028 0.00028 1.71081 A9 1.69980 0.00000 0.00000 -0.00103 -0.00103 1.69876 A10 2.14886 0.00000 0.00000 -0.00113 -0.00113 2.14773 A11 2.00328 0.00000 0.00000 0.00010 0.00010 2.00338 A12 1.66722 0.00001 0.00000 0.00025 0.00025 1.66748 A13 1.54201 0.00000 0.00000 0.00008 0.00008 1.54209 A14 2.10671 0.00001 0.00000 -0.00009 -0.00009 2.10663 A15 2.09843 -0.00002 0.00000 -0.00002 -0.00002 2.09841 A16 1.71107 0.00000 0.00000 0.00022 0.00022 1.71129 A17 1.69508 0.00001 0.00000 0.00005 0.00005 1.69513 A18 1.38687 0.00000 0.00000 0.00023 0.00023 1.38710 A19 2.14316 0.00002 0.00000 0.00018 0.00018 2.14334 A20 2.00405 0.00000 0.00000 -0.00010 -0.00010 2.00395 A21 2.05875 0.00000 0.00000 0.00006 0.00006 2.05881 A22 2.09678 0.00000 0.00000 0.00001 0.00001 2.09679 A23 2.11452 0.00000 0.00000 -0.00003 -0.00003 2.11448 A24 1.88228 -0.00001 0.00000 -0.00024 -0.00024 1.88204 A25 1.79143 0.00002 0.00000 0.00023 0.00023 1.79167 A26 2.29925 0.00000 0.00000 0.00059 0.00059 2.29984 A27 1.94014 0.00001 0.00000 0.00026 0.00026 1.94040 A28 1.90540 -0.00002 0.00000 0.00014 0.00014 1.90554 A29 1.46328 -0.00002 0.00000 0.00157 0.00157 1.46485 A30 1.87955 -0.00001 0.00000 0.00018 0.00018 1.87973 A31 1.79072 0.00002 0.00000 0.00037 0.00037 1.79108 A32 2.30270 -0.00003 0.00000 -0.00022 -0.00022 2.30248 A33 1.90654 -0.00002 0.00000 -0.00010 -0.00010 1.90644 A34 1.94157 0.00002 0.00000 0.00003 0.00003 1.94159 A35 1.91809 0.00000 0.00000 -0.00001 -0.00001 1.91809 A36 1.88393 0.00000 0.00000 -0.00004 -0.00004 1.88390 A37 1.96882 0.00000 0.00000 0.00010 0.00010 1.96893 A38 1.84588 0.00000 0.00000 0.00000 0.00000 1.84588 A39 1.93016 0.00000 0.00000 -0.00005 -0.00005 1.93011 A40 1.91231 -0.00001 0.00000 -0.00002 -0.00002 1.91230 A41 1.96872 0.00001 0.00000 0.00015 0.00015 1.96887 A42 1.91831 0.00000 0.00000 -0.00004 -0.00004 1.91827 A43 1.88362 0.00000 0.00000 -0.00001 -0.00001 1.88361 A44 1.93022 0.00000 0.00000 -0.00007 -0.00007 1.93015 A45 1.91233 0.00000 0.00000 -0.00004 -0.00004 1.91229 A46 1.84601 0.00000 0.00000 0.00000 0.00000 1.84600 A47 1.87449 0.00000 0.00000 -0.00001 -0.00001 1.87449 A48 1.87456 0.00001 0.00000 -0.00001 -0.00001 1.87455 A49 1.86178 0.00003 0.00000 0.00001 0.00001 1.86179 A50 1.88843 -0.00001 0.00000 0.00003 0.00003 1.88846 A51 1.89769 -0.00001 0.00000 0.00003 0.00003 1.89772 A52 1.88865 -0.00001 0.00000 -0.00001 -0.00001 1.88864 A53 1.89809 0.00000 0.00000 -0.00006 -0.00006 1.89803 A54 2.02282 0.00000 0.00000 0.00001 0.00001 2.02284 D1 -1.16152 0.00000 0.00000 0.00028 0.00028 -1.16124 D2 -1.61692 -0.00001 0.00000 0.00034 0.00034 -1.61658 D3 -2.95659 -0.00001 0.00000 0.00032 0.00032 -2.95628 D4 0.61870 0.00000 0.00000 -0.00126 -0.00126 0.61744 D5 1.80613 0.00001 0.00000 0.00066 0.00066 1.80679 D6 1.35073 0.00000 0.00000 0.00073 0.00073 1.35145 D7 0.01106 0.00000 0.00000 0.00070 0.00070 0.01176 D8 -2.69683 0.00000 0.00000 -0.00088 -0.00088 -2.69771 D9 -0.00167 0.00000 0.00000 0.00044 0.00044 -0.00123 D10 2.96852 0.00001 0.00000 0.00067 0.00067 2.96920 D11 -2.97112 0.00000 0.00000 0.00005 0.00005 -2.97107 D12 -0.00093 0.00001 0.00000 0.00029 0.00029 -0.00064 D13 1.01720 0.00000 0.00000 -0.00021 -0.00021 1.01699 D14 3.02782 -0.00001 0.00000 -0.00004 -0.00004 3.02778 D15 -3.13453 0.00001 0.00000 -0.00016 -0.00016 -3.13469 D16 -1.12390 -0.00001 0.00000 0.00000 0.00000 -1.12390 D17 -1.10252 0.00001 0.00000 -0.00022 -0.00022 -1.10274 D18 0.90811 -0.00001 0.00000 -0.00006 -0.00006 0.90805 D19 -0.59073 0.00000 0.00000 0.00137 0.00137 -0.58936 D20 -2.75358 0.00000 0.00000 0.00139 0.00139 -2.75219 D21 1.52435 0.00000 0.00000 0.00141 0.00141 1.52576 D22 1.17330 0.00000 0.00000 0.00005 0.00005 1.17336 D23 -0.98954 0.00000 0.00000 0.00007 0.00007 -0.98947 D24 -2.99480 0.00000 0.00000 0.00009 0.00009 -2.99470 D25 1.33003 0.00000 0.00000 -0.00002 -0.00002 1.33001 D26 -0.83281 0.00000 0.00000 -0.00001 0.00000 -0.83282 D27 -2.83807 0.00000 0.00000 0.00002 0.00002 -2.83805 D28 2.96035 0.00000 0.00000 -0.00012 -0.00012 2.96023 D29 0.79751 0.00000 0.00000 -0.00011 -0.00011 0.79740 D30 -1.20775 0.00000 0.00000 -0.00008 -0.00008 -1.20784 D31 1.15826 0.00001 0.00000 0.00050 0.00050 1.15876 D32 -1.81011 0.00000 0.00000 0.00026 0.00026 -1.80985 D33 1.61288 0.00002 0.00000 0.00057 0.00057 1.61345 D34 -1.35548 0.00001 0.00000 0.00032 0.00032 -1.35516 D35 2.95170 0.00002 0.00000 0.00090 0.00090 2.95260 D36 -0.01666 0.00001 0.00000 0.00066 0.00066 -0.01601 D37 -0.61443 0.00000 0.00000 0.00029 0.00029 -0.61413 D38 2.70040 -0.00001 0.00000 0.00005 0.00005 2.70044 D39 -1.01664 0.00001 0.00000 -0.00010 -0.00010 -1.01674 D40 -3.02712 0.00002 0.00000 -0.00023 -0.00023 -3.02735 D41 3.13507 0.00000 0.00000 -0.00011 -0.00011 3.13496 D42 1.12459 0.00001 0.00000 -0.00024 -0.00024 1.12435 D43 1.10319 -0.00001 0.00000 -0.00007 -0.00007 1.10312 D44 -0.90730 0.00001 0.00000 -0.00019 -0.00019 -0.90749 D45 2.74664 0.00000 0.00000 -0.00011 -0.00011 2.74653 D46 -1.53138 0.00000 0.00000 -0.00013 -0.00013 -1.53151 D47 0.58397 0.00000 0.00000 -0.00011 -0.00011 0.58386 D48 0.98967 -0.00001 0.00000 -0.00044 -0.00044 0.98923 D49 2.99484 -0.00001 0.00000 -0.00046 -0.00046 2.99438 D50 -1.17300 -0.00001 0.00000 -0.00044 -0.00044 -1.17344 D51 0.83335 0.00000 0.00000 -0.00036 -0.00036 0.83298 D52 2.83851 0.00000 0.00000 -0.00038 -0.00038 2.83813 D53 -1.32933 0.00000 0.00000 -0.00036 -0.00036 -1.32969 D54 -0.79580 -0.00001 0.00000 -0.00069 -0.00069 -0.79649 D55 1.20937 -0.00001 0.00000 -0.00070 -0.00070 1.20866 D56 -2.95847 -0.00001 0.00000 -0.00069 -0.00069 -2.95916 D57 -2.29612 0.00000 0.00000 0.00185 0.00185 -2.29427 D58 0.33474 0.00000 0.00000 -0.00019 -0.00019 0.33455 D59 1.45961 0.00002 0.00000 -0.00016 -0.00016 1.45945 D60 -0.00022 0.00000 0.00000 0.00016 0.00016 -0.00005 D61 -1.80221 -0.00002 0.00000 0.00005 0.00005 -1.80216 D62 1.93223 0.00001 0.00000 0.00063 0.00063 1.93286 D63 1.81251 0.00001 0.00000 -0.00206 -0.00206 1.81045 D64 0.01052 -0.00001 0.00000 -0.00218 -0.00218 0.00834 D65 -2.53822 0.00002 0.00000 -0.00160 -0.00160 -2.53982 D66 -1.93431 -0.00001 0.00000 -0.00005 -0.00005 -1.93436 D67 2.54689 -0.00002 0.00000 -0.00017 -0.00017 2.54671 D68 -0.00186 0.00001 0.00000 0.00041 0.00041 -0.00145 D69 -1.95595 0.00000 0.00000 -0.00039 -0.00039 -1.95634 D70 2.70680 -0.00002 0.00000 0.00121 0.00120 2.70800 D71 0.03786 0.00000 0.00000 -0.00050 -0.00050 0.03737 D72 1.95593 -0.00001 0.00000 0.00018 0.00018 1.95610 D73 -0.03490 0.00000 0.00000 -0.00016 -0.00016 -0.03506 D74 -2.71427 0.00003 0.00000 0.00037 0.00037 -2.71389 D75 0.00388 0.00000 0.00000 -0.00069 -0.00069 0.00318 D76 2.16014 0.00000 0.00000 -0.00069 -0.00069 2.15945 D77 -2.09481 0.00000 0.00000 -0.00075 -0.00075 -2.09556 D78 -2.15213 0.00000 0.00000 -0.00072 -0.00072 -2.15285 D79 0.00413 0.00000 0.00000 -0.00071 -0.00071 0.00342 D80 2.03237 0.00000 0.00000 -0.00078 -0.00078 2.03159 D81 2.10301 0.00000 0.00000 -0.00068 -0.00068 2.10233 D82 -2.02391 0.00000 0.00000 -0.00068 -0.00068 -2.02459 D83 0.00433 0.00000 0.00000 -0.00074 -0.00074 0.00359 D84 0.05700 0.00000 0.00000 -0.00014 -0.00014 0.05686 D85 2.08550 0.00000 0.00000 -0.00014 -0.00014 2.08536 D86 -1.98717 0.00000 0.00000 -0.00009 -0.00009 -1.98726 D87 -0.05811 0.00000 0.00000 0.00039 0.00039 -0.05772 D88 -2.08646 0.00000 0.00000 0.00036 0.00036 -2.08610 D89 1.98580 0.00000 0.00000 0.00039 0.00039 1.98619 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002808 0.001800 NO RMS Displacement 0.000509 0.001200 YES Predicted change in Energy= 3.662904D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452612 1.103996 0.007910 2 6 0 -2.390785 1.739732 0.814291 3 6 0 -2.372488 -0.969740 0.781309 4 6 0 -1.443939 -0.302212 -0.009536 5 1 0 -0.857340 1.661840 -0.707866 6 1 0 -0.842226 -0.834449 -0.739436 7 6 0 -4.101119 1.093361 -0.298629 8 1 0 -3.842291 1.820086 -1.045285 9 6 0 -4.095850 -0.307338 -0.318313 10 1 0 -3.826047 -1.012756 -1.080868 11 1 0 -2.525855 -2.042959 0.673311 12 1 0 -2.554927 2.814048 0.735066 13 6 0 -2.775754 -0.404498 2.119118 14 1 0 -3.767294 -0.803302 2.413848 15 1 0 -2.060618 -0.782281 2.879550 16 6 0 -2.783805 1.136319 2.138774 17 1 0 -3.778314 1.517076 2.446821 18 1 0 -2.069819 1.502068 2.906123 19 8 0 -5.166398 -0.787536 0.467257 20 8 0 -5.177194 1.542278 0.499097 21 6 0 -5.838724 0.366874 1.037433 22 1 0 -6.878822 0.366795 0.684990 23 1 0 -5.701496 0.352471 2.126292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390891 0.000000 3 C 2.396811 2.709735 0.000000 4 C 1.406343 2.396819 1.390407 0.000000 5 H 1.085299 2.162055 3.382090 2.165471 0.000000 6 H 2.165333 3.382087 2.161636 1.085399 2.496535 7 C 2.666209 2.140474 2.900141 3.015262 3.318546 8 H 2.707872 2.360370 3.644160 3.365861 3.008127 9 C 3.014133 2.894916 2.148936 2.669832 3.810166 10 H 3.361439 3.637003 2.362708 2.706855 4.013205 11 H 3.390861 3.787726 1.089488 2.160329 4.291518 12 H 2.160586 1.089667 3.788466 3.391136 2.508274 13 C 2.912638 2.539389 1.507267 2.513038 3.992731 14 H 3.845006 3.304600 2.153687 3.394386 4.928473 15 H 3.489130 3.276409 2.129558 2.992921 4.504571 16 C 2.512708 1.507590 2.539168 2.912017 3.477182 17 H 3.395263 2.154059 3.306740 3.846141 4.301755 18 H 2.989824 2.129616 3.273573 3.485429 3.815305 19 O 4.192983 3.769820 2.817403 3.784121 5.093951 20 O 3.782310 2.811122 3.775745 4.195001 4.486891 21 C 4.565222 3.717905 3.723833 4.567051 5.434813 22 H 5.517759 4.695120 4.701346 5.519772 6.314699 23 H 4.806802 3.821864 3.826162 4.808030 5.763050 6 7 8 9 10 6 H 0.000000 7 C 3.811974 0.000000 8 H 4.017523 1.073600 0.000000 9 C 3.322840 1.400848 2.262458 0.000000 10 H 3.008581 2.263469 2.833112 1.073264 0.000000 11 H 2.508178 3.641789 4.428284 2.541768 2.414324 12 H 4.291740 2.533772 2.411414 3.636909 4.422419 13 C 3.477747 3.137781 4.012445 2.773655 3.422426 14 H 4.301185 3.326605 4.342049 2.796181 3.501479 15 H 3.818935 4.216930 5.034978 3.820218 4.342207 16 C 3.992211 2.770938 3.424349 3.137338 4.008851 17 H 4.929759 2.796647 3.505811 3.327955 4.341303 18 H 4.500711 3.816236 4.342398 4.216129 5.030385 19 O 4.489630 2.293289 3.292527 1.412014 2.060086 20 O 5.096542 1.412738 2.060159 2.293151 3.293946 21 C 5.437411 2.309138 3.230369 2.308727 3.231322 22 H 6.317631 3.034969 3.785026 3.034140 3.786931 23 H 5.764866 2.998394 3.958464 2.998256 3.958159 11 12 13 14 15 11 H 0.000000 12 H 4.857487 0.000000 13 C 2.199400 3.510470 0.000000 14 H 2.471313 4.168136 1.108630 0.000000 15 H 2.583262 4.216246 1.110134 1.769198 0.000000 16 C 3.510260 2.199445 1.540962 2.192041 2.180085 17 H 4.169873 2.471623 2.192022 2.320638 2.902546 18 H 4.214337 2.582655 2.180072 2.904907 2.284522 19 O 2.931043 4.456782 2.930962 2.397281 3.932563 20 O 4.462496 2.923930 3.490174 3.340034 4.558856 21 C 4.112783 4.106508 3.338688 2.748573 4.357526 22 H 4.975477 4.968664 4.414383 3.746957 5.417707 23 H 4.234847 4.230339 3.022088 2.271483 3.887293 16 17 18 19 20 16 C 0.000000 17 H 1.108566 0.000000 18 H 1.110123 1.769220 0.000000 19 O 3.488830 3.340162 4.558416 0.000000 20 O 2.929446 2.398151 3.930797 2.330056 0.000000 21 C 3.337294 2.748568 4.357214 1.452510 1.452240 22 H 4.413029 3.747045 5.417452 2.076604 2.076501 23 H 3.021174 2.271050 3.888288 2.082868 2.082858 21 22 23 21 C 0.000000 22 H 1.098189 0.000000 23 H 1.097566 1.861090 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021720 0.707717 -0.700813 2 6 0 1.090126 1.354795 0.104172 3 6 0 1.098547 -1.354920 0.097924 4 6 0 2.025265 -0.698617 -0.704380 5 1 0 2.615174 1.256294 -1.425209 6 1 0 2.621183 -1.240223 -1.432140 7 6 0 -0.628399 0.703675 -0.993252 8 1 0 -0.370941 1.422041 -1.748423 9 6 0 -0.628250 -0.697161 -0.999094 10 1 0 -0.365029 -1.411055 -1.756040 11 1 0 0.940767 -2.428589 0.001368 12 1 0 0.929413 2.428865 0.015181 13 6 0 0.704419 -0.775023 1.432180 14 1 0 -0.286962 -1.167290 1.736071 15 1 0 1.422228 -1.147868 2.192531 16 6 0 0.701990 0.765932 1.436621 17 1 0 -0.289499 1.153325 1.746126 18 1 0 1.421347 1.136650 2.196533 19 8 0 -1.696322 -1.165680 -0.203170 20 8 0 -1.698607 1.164359 -0.194344 21 6 0 -2.361472 -0.003256 0.359088 22 1 0 -3.403421 -0.003040 0.012155 23 1 0 -2.218514 -0.007397 1.447296 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000295 1.0977100 1.0230877 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 383.3592943737 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\ql2415\Desktop\computational\Ex2\exo_bb_ts_pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000615 -0.000027 0.000220 Ang= 0.07 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) = -0.543269317592E-02 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038359 0.000056544 0.000042936 2 6 0.000111843 -0.000006044 0.000022517 3 6 0.000015488 0.000010807 -0.000010437 4 6 -0.000007415 -0.000039735 0.000012329 5 1 -0.000005316 -0.000001140 -0.000005015 6 1 -0.000004987 0.000001035 -0.000003887 7 6 -0.000075348 -0.000055010 -0.000073159 8 1 0.000001159 0.000002921 0.000023466 9 6 -0.000006827 0.000052490 0.000000375 10 1 0.000008201 -0.000000342 0.000002624 11 1 -0.000000353 -0.000003712 -0.000000684 12 1 -0.000014238 -0.000008281 -0.000010562 13 6 -0.000005284 -0.000000121 0.000003185 14 1 0.000000862 -0.000000971 0.000002247 15 1 0.000001396 0.000000752 -0.000001505 16 6 -0.000006671 -0.000000565 -0.000009495 17 1 0.000000916 0.000001088 0.000000572 18 1 0.000000664 -0.000000030 -0.000000095 19 8 -0.000004772 -0.000002789 0.000012334 20 8 0.000026526 -0.000000544 -0.000007755 21 6 0.000002589 -0.000006582 -0.000000012 22 1 0.000000211 0.000000005 -0.000000292 23 1 -0.000000284 0.000000223 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111843 RMS 0.000024372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059481 RMS 0.000008144 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06128 0.00154 0.00285 0.00449 0.00536 Eigenvalues --- 0.00777 0.00861 0.01043 0.01339 0.01464 Eigenvalues --- 0.01606 0.01862 0.01944 0.01947 0.02338 Eigenvalues --- 0.02639 0.02756 0.02912 0.03097 0.03462 Eigenvalues --- 0.04430 0.05161 0.05208 0.05371 0.05684 Eigenvalues --- 0.06202 0.06368 0.06699 0.06961 0.07480 Eigenvalues --- 0.07563 0.08539 0.08936 0.09157 0.10213 Eigenvalues --- 0.10250 0.10461 0.11449 0.13803 0.20141 Eigenvalues --- 0.22161 0.23310 0.23710 0.23958 0.24416 Eigenvalues --- 0.25043 0.25093 0.25146 0.25555 0.26526 Eigenvalues --- 0.26939 0.27615 0.28310 0.30814 0.31852 Eigenvalues --- 0.32812 0.34642 0.35967 0.37252 0.42136 Eigenvalues --- 0.52977 0.54128 0.61317 Eigenvectors required to have negative eigenvalues: R9 R4 D61 D67 D63 1 -0.48887 -0.47455 -0.20898 -0.20582 0.19857 D65 A29 D74 D70 D57 1 0.19798 -0.16847 0.16415 -0.15998 -0.15064 RFO step: Lambda0=5.680008374D-08 Lambda=-4.82861686D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083839 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62840 -0.00006 0.00000 -0.00027 -0.00027 2.62813 R2 2.65760 0.00003 0.00000 -0.00007 -0.00007 2.65753 R3 2.05092 0.00000 0.00000 0.00006 0.00006 2.05098 R4 4.04491 0.00004 0.00000 0.00484 0.00484 4.04975 R5 4.46045 0.00001 0.00000 0.00173 0.00173 4.46218 R6 2.05917 -0.00001 0.00000 -0.00015 -0.00015 2.05903 R7 2.84893 0.00000 0.00000 -0.00021 -0.00021 2.84872 R8 2.62749 -0.00002 0.00000 0.00039 0.00039 2.62788 R9 4.06090 0.00001 0.00000 -0.00618 -0.00618 4.05472 R10 4.46487 0.00000 0.00000 -0.00141 -0.00141 4.46346 R11 2.05883 0.00000 0.00000 0.00012 0.00012 2.05895 R12 2.84832 0.00000 0.00000 0.00021 0.00021 2.84854 R13 2.05111 0.00000 0.00000 -0.00007 -0.00007 2.05104 R14 2.02881 -0.00002 0.00000 -0.00025 -0.00025 2.02856 R15 2.64722 -0.00004 0.00000 0.00005 0.00005 2.64727 R16 2.66969 -0.00002 0.00000 -0.00045 -0.00045 2.66923 R17 4.55691 0.00000 0.00000 0.00105 0.00105 4.55796 R18 2.02818 0.00000 0.00000 0.00020 0.00020 2.02838 R19 2.66832 0.00001 0.00000 0.00049 0.00050 2.66881 R20 2.09501 0.00000 0.00000 -0.00006 -0.00006 2.09494 R21 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 R22 2.91200 0.00000 0.00000 0.00002 0.00002 2.91202 R23 2.09489 0.00000 0.00000 0.00001 0.00001 2.09490 R24 2.09783 0.00000 0.00000 0.00002 0.00002 2.09785 R25 2.74485 -0.00001 0.00000 -0.00019 -0.00019 2.74465 R26 2.74434 0.00000 0.00000 0.00016 0.00016 2.74449 R27 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R28 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 2.05825 0.00000 0.00000 0.00012 0.00012 2.05837 A2 2.11459 0.00000 0.00000 -0.00003 -0.00003 2.11456 A3 2.09715 0.00000 0.00000 -0.00011 -0.00011 2.09704 A4 1.67046 0.00000 0.00000 -0.00099 -0.00099 1.66947 A5 1.54439 0.00000 0.00000 -0.00065 -0.00065 1.54374 A6 2.10608 0.00000 0.00000 0.00025 0.00025 2.10633 A7 2.09698 0.00001 0.00000 0.00035 0.00035 2.09733 A8 1.71081 0.00000 0.00000 -0.00031 -0.00031 1.71050 A9 1.69876 0.00000 0.00000 -0.00079 -0.00079 1.69797 A10 2.14773 -0.00001 0.00000 -0.00111 -0.00111 2.14662 A11 2.00338 0.00000 0.00000 0.00027 0.00027 2.00365 A12 1.66748 0.00000 0.00000 0.00106 0.00106 1.66854 A13 1.54209 0.00000 0.00000 0.00087 0.00087 1.54297 A14 2.10663 0.00000 0.00000 -0.00016 -0.00016 2.10646 A15 2.09841 0.00000 0.00000 -0.00059 -0.00059 2.09782 A16 1.71129 0.00000 0.00000 -0.00046 -0.00046 1.71083 A17 1.69513 0.00000 0.00000 0.00161 0.00161 1.69674 A18 1.38710 0.00000 0.00000 -0.00060 -0.00060 1.38650 A19 2.14334 0.00000 0.00000 0.00185 0.00185 2.14519 A20 2.00395 0.00000 0.00000 -0.00015 -0.00015 2.00379 A21 2.05881 0.00000 0.00000 -0.00025 -0.00025 2.05856 A22 2.09679 0.00000 0.00000 0.00015 0.00015 2.09694 A23 2.11448 0.00000 0.00000 0.00002 0.00002 2.11451 A24 1.88204 0.00000 0.00000 -0.00080 -0.00080 1.88125 A25 1.79167 -0.00001 0.00000 -0.00058 -0.00058 1.79108 A26 2.29984 0.00002 0.00000 0.00102 0.00102 2.30085 A27 1.94040 -0.00001 0.00000 0.00025 0.00025 1.94065 A28 1.90554 0.00000 0.00000 0.00028 0.00028 1.90582 A29 1.46485 0.00001 0.00000 0.00151 0.00151 1.46636 A30 1.87973 0.00001 0.00000 0.00080 0.00080 1.88053 A31 1.79108 -0.00001 0.00000 -0.00016 -0.00016 1.79093 A32 2.30248 0.00000 0.00000 -0.00090 -0.00090 2.30158 A33 1.90644 0.00001 0.00000 -0.00031 -0.00032 1.90612 A34 1.94159 0.00000 0.00000 -0.00047 -0.00047 1.94112 A35 1.91809 0.00000 0.00000 0.00010 0.00010 1.91819 A36 1.88390 0.00000 0.00000 -0.00010 -0.00010 1.88379 A37 1.96893 0.00000 0.00000 -0.00009 -0.00009 1.96883 A38 1.84588 0.00000 0.00000 0.00005 0.00005 1.84594 A39 1.93011 0.00000 0.00000 0.00011 0.00011 1.93022 A40 1.91230 0.00000 0.00000 -0.00007 -0.00007 1.91222 A41 1.96887 0.00000 0.00000 -0.00004 -0.00004 1.96883 A42 1.91827 0.00000 0.00000 0.00001 0.00001 1.91829 A43 1.88361 0.00000 0.00000 0.00004 0.00004 1.88365 A44 1.93015 0.00000 0.00000 0.00008 0.00008 1.93022 A45 1.91229 0.00000 0.00000 -0.00007 -0.00007 1.91221 A46 1.84600 0.00000 0.00000 -0.00001 -0.00001 1.84599 A47 1.87449 -0.00001 0.00000 0.00003 0.00003 1.87452 A48 1.87455 0.00000 0.00000 0.00001 0.00001 1.87455 A49 1.86179 -0.00001 0.00000 0.00001 0.00001 1.86179 A50 1.88846 0.00000 0.00000 0.00006 0.00006 1.88852 A51 1.89772 0.00000 0.00000 0.00011 0.00011 1.89782 A52 1.88864 0.00000 0.00000 -0.00006 -0.00006 1.88858 A53 1.89803 0.00000 0.00000 -0.00011 -0.00011 1.89792 A54 2.02284 0.00000 0.00000 -0.00001 -0.00001 2.02283 D1 -1.16124 0.00000 0.00000 0.00084 0.00084 -1.16040 D2 -1.61658 0.00000 0.00000 0.00106 0.00106 -1.61552 D3 -2.95628 0.00001 0.00000 0.00178 0.00178 -2.95450 D4 0.61744 0.00000 0.00000 -0.00062 -0.00062 0.61682 D5 1.80679 0.00000 0.00000 0.00066 0.00066 1.80745 D6 1.35145 0.00000 0.00000 0.00088 0.00088 1.35233 D7 0.01176 0.00000 0.00000 0.00160 0.00160 0.01335 D8 -2.69771 -0.00001 0.00000 -0.00080 -0.00080 -2.69851 D9 -0.00123 0.00000 0.00000 0.00087 0.00087 -0.00036 D10 2.96920 0.00000 0.00000 0.00034 0.00034 2.96953 D11 -2.97107 0.00001 0.00000 0.00105 0.00105 -2.97002 D12 -0.00064 0.00000 0.00000 0.00051 0.00051 -0.00013 D13 1.01699 0.00001 0.00000 -0.00002 -0.00002 1.01696 D14 3.02778 0.00001 0.00000 -0.00029 -0.00029 3.02749 D15 -3.13469 0.00000 0.00000 -0.00005 -0.00005 -3.13475 D16 -1.12390 0.00000 0.00000 -0.00032 -0.00032 -1.12422 D17 -1.10274 0.00000 0.00000 -0.00001 -0.00001 -1.10275 D18 0.90805 0.00000 0.00000 -0.00028 -0.00028 0.90777 D19 -0.58936 0.00000 0.00000 0.00127 0.00127 -0.58809 D20 -2.75219 0.00000 0.00000 0.00119 0.00119 -2.75100 D21 1.52576 0.00000 0.00000 0.00117 0.00117 1.52693 D22 1.17336 0.00000 0.00000 -0.00031 -0.00031 1.17305 D23 -0.98947 0.00000 0.00000 -0.00039 -0.00039 -0.98986 D24 -2.99470 0.00000 0.00000 -0.00040 -0.00040 -2.99511 D25 1.33001 0.00000 0.00000 -0.00032 -0.00032 1.32969 D26 -0.83282 0.00000 0.00000 -0.00040 -0.00040 -0.83322 D27 -2.83805 0.00000 0.00000 -0.00041 -0.00041 -2.83847 D28 2.96023 -0.00001 0.00000 -0.00099 -0.00099 2.95924 D29 0.79740 -0.00001 0.00000 -0.00107 -0.00107 0.79633 D30 -1.20784 -0.00001 0.00000 -0.00109 -0.00109 -1.20892 D31 1.15876 0.00000 0.00000 0.00083 0.00084 1.15959 D32 -1.80985 0.00000 0.00000 0.00137 0.00137 -1.80848 D33 1.61345 0.00000 0.00000 0.00107 0.00106 1.61451 D34 -1.35516 0.00000 0.00000 0.00160 0.00160 -1.35357 D35 2.95260 0.00000 0.00000 0.00092 0.00092 2.95353 D36 -0.01601 0.00000 0.00000 0.00146 0.00146 -0.01455 D37 -0.61413 0.00000 0.00000 -0.00159 -0.00159 -0.61572 D38 2.70044 0.00000 0.00000 -0.00105 -0.00105 2.69939 D39 -1.01674 0.00000 0.00000 -0.00014 -0.00014 -1.01688 D40 -3.02735 0.00000 0.00000 -0.00003 -0.00003 -3.02738 D41 3.13496 0.00000 0.00000 -0.00012 -0.00012 3.13484 D42 1.12435 0.00000 0.00000 -0.00001 -0.00001 1.12434 D43 1.10312 0.00000 0.00000 -0.00022 -0.00022 1.10290 D44 -0.90749 0.00000 0.00000 -0.00011 -0.00011 -0.90760 D45 2.74653 0.00000 0.00000 0.00234 0.00234 2.74887 D46 -1.53151 0.00000 0.00000 0.00240 0.00240 -1.52910 D47 0.58386 0.00000 0.00000 0.00218 0.00218 0.58604 D48 0.98923 0.00000 0.00000 0.00023 0.00023 0.98947 D49 2.99438 0.00000 0.00000 0.00029 0.00029 2.99468 D50 -1.17344 0.00000 0.00000 0.00007 0.00007 -1.17337 D51 0.83298 0.00000 0.00000 0.00002 0.00002 0.83301 D52 2.83813 0.00000 0.00000 0.00009 0.00009 2.83821 D53 -1.32969 0.00000 0.00000 -0.00013 -0.00014 -1.32983 D54 -0.79649 0.00000 0.00000 -0.00002 -0.00002 -0.79651 D55 1.20866 0.00000 0.00000 0.00004 0.00004 1.20870 D56 -2.95916 0.00000 0.00000 -0.00018 -0.00018 -2.95934 D57 -2.29427 0.00001 0.00000 0.00232 0.00232 -2.29195 D58 0.33455 -0.00001 0.00000 -0.00028 -0.00028 0.33427 D59 1.45945 -0.00001 0.00000 -0.00086 -0.00086 1.45859 D60 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 D61 -1.80216 0.00000 0.00000 -0.00342 -0.00342 -1.80558 D62 1.93286 0.00000 0.00000 0.00011 0.00011 1.93297 D63 1.81045 -0.00001 0.00000 -0.00214 -0.00214 1.80831 D64 0.00834 0.00000 0.00000 -0.00561 -0.00561 0.00273 D65 -2.53982 -0.00001 0.00000 -0.00207 -0.00208 -2.54190 D66 -1.93436 0.00001 0.00000 0.00098 0.00098 -1.93338 D67 2.54671 0.00001 0.00000 -0.00249 -0.00249 2.54423 D68 -0.00145 0.00000 0.00000 0.00105 0.00104 -0.00040 D69 -1.95634 0.00000 0.00000 0.00013 0.00013 -1.95621 D70 2.70800 0.00001 0.00000 0.00178 0.00178 2.70978 D71 0.03737 0.00000 0.00000 -0.00094 -0.00094 0.03642 D72 1.95610 0.00000 0.00000 -0.00002 -0.00002 1.95609 D73 -0.03506 0.00000 0.00000 -0.00072 -0.00072 -0.03578 D74 -2.71389 -0.00001 0.00000 0.00220 0.00220 -2.71169 D75 0.00318 0.00000 0.00000 -0.00198 -0.00198 0.00121 D76 2.15945 0.00000 0.00000 -0.00193 -0.00193 2.15752 D77 -2.09556 0.00000 0.00000 -0.00195 -0.00195 -2.09751 D78 -2.15285 0.00000 0.00000 -0.00213 -0.00213 -2.15498 D79 0.00342 0.00000 0.00000 -0.00209 -0.00209 0.00133 D80 2.03159 0.00000 0.00000 -0.00210 -0.00210 2.02949 D81 2.10233 0.00000 0.00000 -0.00222 -0.00222 2.10011 D82 -2.02459 0.00000 0.00000 -0.00217 -0.00217 -2.02676 D83 0.00359 0.00000 0.00000 -0.00219 -0.00219 0.00140 D84 0.05686 0.00000 0.00000 0.00014 0.00014 0.05700 D85 2.08536 0.00000 0.00000 0.00011 0.00011 2.08546 D86 -1.98726 0.00000 0.00000 0.00021 0.00021 -1.98705 D87 -0.05772 0.00000 0.00000 0.00048 0.00048 -0.05724 D88 -2.08610 0.00000 0.00000 0.00044 0.00044 -2.08566 D89 1.98619 0.00000 0.00000 0.00055 0.00055 1.98675 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004282 0.001800 NO RMS Displacement 0.000838 0.001200 YES Predicted change in Energy=-2.129881D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452120 1.104184 0.008432 2 6 0 -2.389479 1.740386 0.815140 3 6 0 -2.374476 -0.968907 0.780491 4 6 0 -1.444577 -0.301986 -0.009643 5 1 0 -0.856602 1.661785 -0.707378 6 1 0 -0.843254 -0.834501 -0.739608 7 6 0 -4.101488 1.092666 -0.299347 8 1 0 -3.841717 1.819823 -1.045065 9 6 0 -4.095027 -0.308070 -0.318088 10 1 0 -3.826781 -1.013111 -1.081691 11 1 0 -2.528121 -2.042155 0.672540 12 1 0 -2.554032 2.814522 0.735395 13 6 0 -2.776044 -0.403966 2.119065 14 1 0 -3.767212 -0.802696 2.415015 15 1 0 -2.059894 -0.782031 2.878399 16 6 0 -2.783679 1.136859 2.139095 17 1 0 -3.778285 1.517900 2.446498 18 1 0 -2.070142 1.502146 2.907098 19 8 0 -5.165762 -0.788316 0.467668 20 8 0 -5.177109 1.541496 0.498614 21 6 0 -5.838350 0.366033 1.037398 22 1 0 -6.878454 0.365623 0.684969 23 1 0 -5.701111 0.352190 2.126263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390746 0.000000 3 C 2.396773 2.709556 0.000000 4 C 1.406306 2.396746 1.390615 0.000000 5 H 1.085332 2.161932 3.382046 2.165397 0.000000 6 H 2.165359 3.382026 2.161807 1.085362 2.496530 7 C 2.667210 2.143035 2.898051 3.014657 3.319588 8 H 2.707798 2.361286 3.641766 3.364588 3.008308 9 C 3.014305 2.896424 2.145664 2.668344 3.810416 10 H 3.363082 3.639444 2.361962 2.707375 4.014616 11 H 3.390909 3.787766 1.089551 2.160470 4.291540 12 H 2.160543 1.089590 3.787956 3.390958 2.508319 13 C 2.912398 2.539271 1.507380 2.512888 3.992539 14 H 3.845450 3.305301 2.153836 3.394748 4.928961 15 H 3.487680 3.275401 2.129578 2.991630 4.503105 16 C 2.512736 1.507480 2.539193 2.912138 3.477296 17 H 3.395051 2.153975 3.306125 3.845882 4.301612 18 H 2.990416 2.129559 3.274321 3.486201 3.816097 19 O 4.193280 3.771316 2.814560 3.783063 5.094368 20 O 3.782468 2.812584 3.773106 4.193870 4.487278 21 C 4.565376 3.719269 3.721087 4.565938 5.435166 22 H 5.517996 4.696576 4.698501 5.518624 6.315170 23 H 4.806727 3.822700 3.823990 4.807091 5.763144 6 7 8 9 10 6 H 0.000000 7 C 3.811022 0.000000 8 H 4.016157 1.073468 0.000000 9 C 3.320969 1.400876 2.262872 0.000000 10 H 3.008381 2.263145 2.833210 1.073373 0.000000 11 H 2.508260 3.639663 4.426124 2.538422 2.413042 12 H 4.291592 2.535764 2.411969 3.638004 4.424078 13 C 3.477506 3.137742 4.011560 2.772837 3.423440 14 H 4.301417 3.327446 4.342270 2.796778 3.503537 15 H 3.817452 4.216713 5.033697 3.818892 4.342534 16 C 3.992298 2.772106 3.424143 3.137706 4.010473 17 H 4.929449 2.797310 3.505166 3.328276 4.342405 18 H 4.501514 3.817764 4.342693 4.216499 5.032170 19 O 4.488176 2.293269 3.292999 1.412276 2.060077 20 O 5.095179 1.412498 2.060019 2.293207 3.293443 21 C 5.435993 2.309020 3.230588 2.308881 3.230942 22 H 6.316119 3.034635 3.785431 3.034379 3.786120 23 H 5.763699 2.998446 3.958359 2.998383 3.958299 11 12 13 14 15 11 H 0.000000 12 H 4.857153 0.000000 13 C 2.199446 3.510342 0.000000 14 H 2.471402 4.168597 1.108596 0.000000 15 H 2.583208 4.215666 1.110132 1.769206 0.000000 16 C 3.510303 2.199469 1.540975 2.192109 2.180041 17 H 4.169391 2.471417 2.192092 2.320835 2.903290 18 H 4.214861 2.583172 2.180036 2.904219 2.284380 19 O 2.927667 4.457943 2.930118 2.397563 3.931677 20 O 4.459814 2.925268 3.489383 3.340005 4.558419 21 C 4.109758 4.107682 3.337757 2.748339 4.357072 22 H 4.972218 4.969938 4.413465 3.746713 5.417267 23 H 4.232501 4.231040 3.021231 2.270925 3.887239 16 17 18 19 20 16 C 0.000000 17 H 1.108571 0.000000 18 H 1.110134 1.769225 0.000000 19 O 3.489168 3.340583 4.558498 0.000000 20 O 2.929746 2.398231 3.931359 2.330045 0.000000 21 C 3.337503 2.748859 4.357284 1.452408 1.452323 22 H 4.413216 3.747236 5.417510 2.076562 2.076532 23 H 3.021138 2.271274 3.887935 2.082857 2.082851 21 22 23 21 C 0.000000 22 H 1.098191 0.000000 23 H 1.097567 1.861088 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022788 0.704534 -0.701994 2 6 0 1.092677 1.354739 0.101935 3 6 0 1.095231 -1.354816 0.100028 4 6 0 2.023869 -0.701771 -0.703075 5 1 0 2.616958 1.250702 -1.427672 6 1 0 2.618835 -1.245826 -1.429731 7 6 0 -0.628225 0.701459 -0.995480 8 1 0 -0.369187 1.418347 -1.751326 9 6 0 -0.628205 -0.699416 -0.997286 10 1 0 -0.367269 -1.414861 -1.753712 11 1 0 0.936151 -2.428573 0.005906 12 1 0 0.932559 2.428576 0.010062 13 6 0 0.703440 -0.771897 1.433782 14 1 0 -0.287913 -1.162465 1.739821 15 1 0 1.421953 -1.144038 2.193811 16 6 0 0.702887 0.769077 1.435186 17 1 0 -0.288314 1.158368 1.743249 18 1 0 1.422197 1.140342 2.194892 19 8 0 -1.696854 -1.165208 -0.200073 20 8 0 -1.697489 1.164836 -0.197291 21 6 0 -2.361132 -0.000980 0.359210 22 1 0 -3.403111 -0.000876 0.012362 23 1 0 -2.218093 -0.002289 1.447416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999640 1.0979104 1.0233102 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 383.3701078332 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\ql2415\Desktop\computational\Ex2\exo_bb_ts_pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001139 -0.000011 0.000419 Ang= 0.14 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) = -0.543296083157E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014937 -0.000029240 -0.000027748 2 6 -0.000046226 0.000003518 -0.000010061 3 6 -0.000056678 0.000000523 -0.000023870 4 6 0.000016230 0.000023987 -0.000019955 5 1 0.000006073 0.000001428 0.000004374 6 1 0.000005447 -0.000001008 0.000003870 7 6 0.000015508 0.000034469 0.000037542 8 1 0.000007962 -0.000004762 -0.000008747 9 6 0.000045099 -0.000038622 0.000043811 10 1 0.000000261 0.000002826 -0.000008711 11 1 0.000008794 -0.000003388 0.000005436 12 1 0.000010159 0.000009546 0.000007371 13 6 0.000006811 0.000002693 0.000002836 14 1 -0.000001636 0.000003334 -0.000001004 15 1 -0.000001950 -0.000003156 0.000000838 16 6 0.000004488 -0.000002534 0.000001793 17 1 -0.000003047 -0.000003335 -0.000004788 18 1 -0.000004405 0.000003099 0.000003041 19 8 -0.000013246 0.000001052 -0.000003680 20 8 -0.000013410 -0.000000501 -0.000003060 21 6 -0.000000976 -0.000000117 0.000000734 22 1 -0.000000071 -0.000000081 -0.000000036 23 1 -0.000000125 0.000000271 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056678 RMS 0.000016463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034531 RMS 0.000006053 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05379 0.00108 0.00285 0.00448 0.00549 Eigenvalues --- 0.00805 0.00862 0.01025 0.01359 0.01450 Eigenvalues --- 0.01682 0.01858 0.01941 0.01948 0.02334 Eigenvalues --- 0.02639 0.02757 0.02931 0.03108 0.03424 Eigenvalues --- 0.04435 0.05162 0.05200 0.05360 0.05684 Eigenvalues --- 0.06202 0.06367 0.06698 0.06960 0.07447 Eigenvalues --- 0.07545 0.08539 0.08936 0.09152 0.10214 Eigenvalues --- 0.10248 0.10461 0.11449 0.13803 0.20138 Eigenvalues --- 0.22150 0.23309 0.23710 0.23958 0.24408 Eigenvalues --- 0.25043 0.25093 0.25146 0.25555 0.26526 Eigenvalues --- 0.26938 0.27614 0.28310 0.30811 0.31848 Eigenvalues --- 0.32812 0.34641 0.35916 0.37246 0.42125 Eigenvalues --- 0.52977 0.54123 0.61257 Eigenvectors required to have negative eigenvalues: R9 R4 D61 D67 D65 1 -0.51418 -0.45486 -0.22072 -0.21541 0.18934 D63 D74 A29 D70 D57 1 0.18795 0.17197 -0.16144 -0.15274 -0.14020 RFO step: Lambda0=3.971327822D-08 Lambda=-1.33055624D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044108 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62813 0.00003 0.00000 -0.00016 -0.00016 2.62797 R2 2.65753 -0.00001 0.00000 0.00008 0.00008 2.65762 R3 2.05098 0.00000 0.00000 0.00003 0.00003 2.05101 R4 4.04975 -0.00002 0.00000 0.00279 0.00279 4.05254 R5 4.46218 -0.00001 0.00000 0.00039 0.00039 4.46257 R6 2.05903 0.00001 0.00000 -0.00002 -0.00002 2.05901 R7 2.84872 0.00000 0.00000 -0.00009 -0.00009 2.84863 R8 2.62788 0.00003 0.00000 0.00009 0.00009 2.62797 R9 4.05472 -0.00003 0.00000 -0.00205 -0.00205 4.05267 R10 4.46346 -0.00001 0.00000 -0.00095 -0.00095 4.46251 R11 2.05895 0.00000 0.00000 0.00005 0.00005 2.05900 R12 2.84854 0.00000 0.00000 0.00009 0.00009 2.84862 R13 2.05104 0.00000 0.00000 -0.00003 -0.00003 2.05101 R14 2.02856 0.00001 0.00000 -0.00007 -0.00007 2.02849 R15 2.64727 0.00002 0.00000 -0.00004 -0.00004 2.64723 R16 2.66923 0.00001 0.00000 -0.00022 -0.00022 2.66901 R17 4.55796 0.00000 0.00000 0.00135 0.00135 4.55931 R18 2.02838 0.00001 0.00000 0.00010 0.00010 2.02848 R19 2.66881 0.00001 0.00000 0.00019 0.00019 2.66900 R20 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R21 2.09785 0.00000 0.00000 0.00000 0.00000 2.09784 R22 2.91202 0.00000 0.00000 -0.00002 -0.00002 2.91200 R23 2.09490 0.00000 0.00000 0.00004 0.00004 2.09493 R24 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R25 2.74465 0.00000 0.00000 -0.00007 -0.00007 2.74459 R26 2.74449 0.00000 0.00000 0.00009 0.00009 2.74458 R27 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R28 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 2.05837 0.00000 0.00000 0.00012 0.00012 2.05849 A2 2.11456 0.00000 0.00000 -0.00001 -0.00001 2.11455 A3 2.09704 0.00000 0.00000 -0.00006 -0.00006 2.09698 A4 1.66947 0.00000 0.00000 -0.00039 -0.00039 1.66908 A5 1.54374 0.00000 0.00000 -0.00040 -0.00040 1.54334 A6 2.10633 0.00000 0.00000 0.00004 0.00004 2.10637 A7 2.09733 0.00000 0.00000 0.00031 0.00031 2.09764 A8 1.71050 0.00000 0.00000 0.00041 0.00041 1.71091 A9 1.69797 -0.00001 0.00000 -0.00090 -0.00090 1.69707 A10 2.14662 0.00000 0.00000 -0.00095 -0.00095 2.14567 A11 2.00365 0.00000 0.00000 0.00002 0.00002 2.00367 A12 1.66854 0.00001 0.00000 0.00051 0.00051 1.66905 A13 1.54297 0.00000 0.00000 0.00036 0.00036 1.54333 A14 2.10646 0.00000 0.00000 -0.00010 -0.00010 2.10636 A15 2.09782 0.00000 0.00000 -0.00016 -0.00016 2.09766 A16 1.71083 0.00000 0.00000 0.00006 0.00006 1.71089 A17 1.69674 -0.00001 0.00000 0.00029 0.00029 1.69703 A18 1.38650 0.00000 0.00000 0.00001 0.00001 1.38651 A19 2.14519 0.00000 0.00000 0.00044 0.00044 2.14563 A20 2.00379 0.00000 0.00000 -0.00010 -0.00010 2.00370 A21 2.05856 0.00000 0.00000 -0.00006 -0.00006 2.05850 A22 2.09694 0.00000 0.00000 0.00004 0.00004 2.09698 A23 2.11451 0.00000 0.00000 0.00004 0.00004 2.11455 A24 1.88125 0.00000 0.00000 -0.00035 -0.00035 1.88089 A25 1.79108 0.00001 0.00000 0.00027 0.00027 1.79136 A26 2.30085 -0.00001 0.00000 0.00027 0.00027 2.30113 A27 1.94065 0.00001 0.00000 0.00032 0.00032 1.94097 A28 1.90582 0.00000 0.00000 0.00016 0.00016 1.90598 A29 1.46636 -0.00001 0.00000 0.00105 0.00105 1.46741 A30 1.88053 0.00000 0.00000 0.00036 0.00036 1.88089 A31 1.79093 0.00001 0.00000 0.00043 0.00043 1.79136 A32 2.30158 -0.00001 0.00000 -0.00040 -0.00040 2.30118 A33 1.90612 0.00000 0.00000 -0.00014 -0.00014 1.90599 A34 1.94112 0.00001 0.00000 -0.00015 -0.00015 1.94097 A35 1.91819 0.00000 0.00000 0.00001 0.00001 1.91820 A36 1.88379 0.00000 0.00000 -0.00004 -0.00004 1.88375 A37 1.96883 0.00000 0.00000 0.00003 0.00003 1.96887 A38 1.84594 0.00000 0.00000 0.00001 0.00001 1.84595 A39 1.93022 0.00000 0.00000 -0.00006 -0.00006 1.93016 A40 1.91222 0.00000 0.00000 0.00005 0.00005 1.91227 A41 1.96883 0.00000 0.00000 0.00005 0.00005 1.96887 A42 1.91829 0.00000 0.00000 -0.00008 -0.00008 1.91821 A43 1.88365 0.00000 0.00000 0.00008 0.00008 1.88374 A44 1.93022 0.00000 0.00000 -0.00006 -0.00006 1.93016 A45 1.91221 0.00000 0.00000 0.00005 0.00005 1.91227 A46 1.84599 0.00000 0.00000 -0.00005 -0.00005 1.84595 A47 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A48 1.87455 0.00000 0.00000 -0.00004 -0.00004 1.87452 A49 1.86179 0.00000 0.00000 -0.00001 -0.00001 1.86179 A50 1.88852 0.00000 0.00000 0.00003 0.00003 1.88855 A51 1.89782 0.00000 0.00000 0.00005 0.00005 1.89787 A52 1.88858 0.00000 0.00000 -0.00003 -0.00003 1.88855 A53 1.89792 0.00000 0.00000 -0.00004 -0.00004 1.89787 A54 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 D1 -1.16040 0.00000 0.00000 0.00044 0.00044 -1.15996 D2 -1.61552 0.00000 0.00000 0.00054 0.00054 -1.61498 D3 -2.95450 0.00000 0.00000 0.00020 0.00020 -2.95430 D4 0.61682 0.00000 0.00000 -0.00079 -0.00079 0.61603 D5 1.80745 0.00001 0.00000 0.00077 0.00077 1.80823 D6 1.35233 0.00000 0.00000 0.00087 0.00087 1.35320 D7 0.01335 0.00000 0.00000 0.00053 0.00053 0.01388 D8 -2.69851 0.00000 0.00000 -0.00046 -0.00046 -2.69897 D9 -0.00036 0.00000 0.00000 0.00034 0.00034 -0.00002 D10 2.96953 0.00000 0.00000 0.00044 0.00044 2.96998 D11 -2.97002 0.00000 0.00000 0.00000 0.00000 -2.97002 D12 -0.00013 0.00000 0.00000 0.00011 0.00011 -0.00002 D13 1.01696 0.00000 0.00000 -0.00009 -0.00009 1.01687 D14 3.02749 0.00000 0.00000 0.00007 0.00007 3.02756 D15 -3.13475 0.00000 0.00000 -0.00006 -0.00006 -3.13481 D16 -1.12422 0.00000 0.00000 0.00010 0.00010 -1.12412 D17 -1.10275 0.00000 0.00000 -0.00015 -0.00015 -1.10290 D18 0.90777 0.00000 0.00000 0.00001 0.00001 0.90778 D19 -0.58809 0.00000 0.00000 0.00123 0.00123 -0.58686 D20 -2.75100 0.00000 0.00000 0.00134 0.00134 -2.74966 D21 1.52693 0.00000 0.00000 0.00139 0.00139 1.52832 D22 1.17305 0.00000 0.00000 0.00029 0.00029 1.17334 D23 -0.98986 0.00000 0.00000 0.00040 0.00040 -0.98946 D24 -2.99511 0.00000 0.00000 0.00044 0.00044 -2.99466 D25 1.32969 0.00000 0.00000 0.00011 0.00011 1.32980 D26 -0.83322 0.00000 0.00000 0.00022 0.00022 -0.83300 D27 -2.83847 0.00000 0.00000 0.00027 0.00027 -2.83820 D28 2.95924 0.00000 0.00000 0.00030 0.00030 2.95954 D29 0.79633 0.00000 0.00000 0.00041 0.00041 0.79674 D30 -1.20892 0.00000 0.00000 0.00046 0.00046 -1.20846 D31 1.15959 0.00000 0.00000 0.00035 0.00035 1.15994 D32 -1.80848 -0.00001 0.00000 0.00024 0.00024 -1.80824 D33 1.61451 0.00000 0.00000 0.00047 0.00047 1.61498 D34 -1.35357 0.00000 0.00000 0.00036 0.00036 -1.35321 D35 2.95353 0.00000 0.00000 0.00072 0.00072 2.95425 D36 -0.01455 0.00000 0.00000 0.00061 0.00061 -0.01394 D37 -0.61572 0.00000 0.00000 -0.00027 -0.00027 -0.61599 D38 2.69939 0.00000 0.00000 -0.00037 -0.00037 2.69902 D39 -1.01688 0.00000 0.00000 0.00002 0.00002 -1.01686 D40 -3.02738 0.00000 0.00000 -0.00016 -0.00016 -3.02754 D41 3.13484 0.00000 0.00000 0.00000 0.00000 3.13484 D42 1.12434 0.00000 0.00000 -0.00019 -0.00019 1.12415 D43 1.10290 0.00000 0.00000 0.00002 0.00002 1.10292 D44 -0.90760 0.00000 0.00000 -0.00017 -0.00017 -0.90776 D45 2.74887 0.00000 0.00000 0.00070 0.00070 2.74957 D46 -1.52910 0.00000 0.00000 0.00069 0.00069 -1.52841 D47 0.58604 0.00000 0.00000 0.00075 0.00075 0.58678 D48 0.98947 0.00000 0.00000 -0.00004 -0.00004 0.98943 D49 2.99468 0.00000 0.00000 -0.00005 -0.00005 2.99463 D50 -1.17337 0.00000 0.00000 0.00001 0.00001 -1.17336 D51 0.83301 0.00000 0.00000 -0.00006 -0.00006 0.83295 D52 2.83821 0.00000 0.00000 -0.00006 -0.00006 2.83815 D53 -1.32983 0.00000 0.00000 -0.00001 -0.00001 -1.32984 D54 -0.79651 0.00000 0.00000 -0.00023 -0.00023 -0.79674 D55 1.20870 0.00000 0.00000 -0.00024 -0.00024 1.20846 D56 -2.95934 0.00000 0.00000 -0.00019 -0.00019 -2.95953 D57 -2.29195 0.00000 0.00000 0.00157 0.00157 -2.29038 D58 0.33427 0.00000 0.00000 -0.00010 -0.00010 0.33417 D59 1.45859 0.00000 0.00000 -0.00003 -0.00003 1.45856 D60 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D61 -1.80558 0.00000 0.00000 -0.00079 -0.00079 -1.80638 D62 1.93297 0.00001 0.00000 0.00061 0.00061 1.93358 D63 1.80831 0.00000 0.00000 -0.00183 -0.00183 1.80648 D64 0.00273 0.00000 0.00000 -0.00263 -0.00263 0.00011 D65 -2.54190 0.00001 0.00000 -0.00122 -0.00122 -2.54312 D66 -1.93338 -0.00001 0.00000 -0.00022 -0.00022 -1.93360 D67 2.54423 -0.00001 0.00000 -0.00101 -0.00101 2.54322 D68 -0.00040 0.00000 0.00000 0.00039 0.00039 -0.00001 D69 -1.95621 0.00000 0.00000 0.00005 0.00005 -1.95617 D70 2.70978 -0.00001 0.00000 0.00110 0.00110 2.71088 D71 0.03642 0.00000 0.00000 -0.00016 -0.00016 0.03627 D72 1.95609 0.00000 0.00000 0.00009 0.00009 1.95617 D73 -0.03578 0.00000 0.00000 -0.00047 -0.00047 -0.03625 D74 -2.71169 0.00001 0.00000 0.00072 0.00072 -2.71097 D75 0.00121 0.00000 0.00000 -0.00116 -0.00116 0.00004 D76 2.15752 0.00000 0.00000 -0.00128 -0.00128 2.15624 D77 -2.09751 0.00000 0.00000 -0.00134 -0.00134 -2.09885 D78 -2.15498 0.00000 0.00000 -0.00116 -0.00116 -2.15614 D79 0.00133 0.00000 0.00000 -0.00127 -0.00127 0.00006 D80 2.02949 0.00000 0.00000 -0.00133 -0.00133 2.02816 D81 2.10011 0.00000 0.00000 -0.00116 -0.00116 2.09895 D82 -2.02676 0.00000 0.00000 -0.00128 -0.00128 -2.02804 D83 0.00140 0.00000 0.00000 -0.00134 -0.00134 0.00006 D84 0.05700 0.00000 0.00000 0.00036 0.00036 0.05736 D85 2.08546 0.00000 0.00000 0.00034 0.00034 2.08580 D86 -1.98705 0.00000 0.00000 0.00039 0.00039 -1.98666 D87 -0.05724 0.00000 0.00000 -0.00013 -0.00013 -0.05737 D88 -2.08566 0.00000 0.00000 -0.00014 -0.00014 -2.08581 D89 1.98675 0.00000 0.00000 -0.00010 -0.00010 1.98665 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002376 0.001800 NO RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-4.667266D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451761 1.104276 0.008462 2 6 0 -2.388532 1.740755 0.815492 3 6 0 -2.374980 -0.968636 0.780075 4 6 0 -1.444738 -0.301937 -0.009928 5 1 0 -0.855982 1.661767 -0.707238 6 1 0 -0.843527 -0.834541 -0.739897 7 6 0 -4.101906 1.092347 -0.299341 8 1 0 -3.841246 1.819566 -1.044632 9 6 0 -4.094933 -0.308371 -0.317665 10 1 0 -3.827073 -1.013255 -1.081622 11 1 0 -2.528521 -2.041944 0.672304 12 1 0 -2.552775 2.814936 0.735850 13 6 0 -2.775971 -0.403747 2.118894 14 1 0 -3.767016 -0.802466 2.415260 15 1 0 -2.059481 -0.781898 2.877862 16 6 0 -2.783646 1.137069 2.139047 17 1 0 -3.778553 1.518010 2.445672 18 1 0 -2.070811 1.502356 2.907696 19 8 0 -5.165944 -0.788624 0.467889 20 8 0 -5.177555 1.541198 0.498361 21 6 0 -5.838645 0.365715 1.037415 22 1 0 -6.878760 0.365140 0.685024 23 1 0 -5.701361 0.352157 2.126279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390663 0.000000 3 C 2.396807 2.709657 0.000000 4 C 1.406351 2.396801 1.390663 0.000000 5 H 1.085346 2.161864 3.382081 2.165411 0.000000 6 H 2.165411 3.382075 2.161861 1.085347 2.496553 7 C 2.667987 2.144513 2.897424 3.014686 3.320639 8 H 2.707449 2.361493 3.640543 3.363723 3.008411 9 C 3.014679 2.897372 2.144579 2.668010 3.811038 10 H 3.363678 3.640469 2.361457 2.707402 4.015382 11 H 3.390988 3.787996 1.089577 2.160474 4.291619 12 H 2.160481 1.089579 3.788005 3.390991 2.508268 13 C 2.912317 2.539263 1.507426 2.512853 3.992459 14 H 3.845614 3.305670 2.153883 3.394855 4.929154 15 H 3.487180 3.274969 2.129583 2.991254 4.502538 16 C 2.512843 1.507432 2.539253 2.912302 3.477432 17 H 3.394868 2.153894 3.305698 3.845629 4.301503 18 H 2.991195 2.129578 3.274919 3.487115 3.816932 19 O 4.193960 3.772613 2.814133 3.783193 5.095205 20 O 3.783178 2.814079 3.772672 4.193975 4.488206 21 C 4.566067 3.720653 3.720711 4.566082 5.436037 22 H 5.518729 4.698030 4.698088 5.518745 6.316129 23 H 4.807279 3.823768 3.823816 4.807292 5.763818 6 7 8 9 10 6 H 0.000000 7 C 3.811040 0.000000 8 H 4.015403 1.073429 0.000000 9 C 3.320658 1.400855 2.262952 0.000000 10 H 3.008365 2.262976 2.833098 1.073425 0.000000 11 H 2.508253 3.639150 4.425197 2.537510 2.412612 12 H 4.291624 2.537467 2.412682 3.639119 4.425165 13 C 3.477443 3.137557 4.010714 2.772287 3.423393 14 H 4.301492 3.327391 4.341822 2.796523 3.503745 15 H 3.817001 4.216505 5.032718 3.818204 4.342283 16 C 3.992446 2.772282 3.423467 3.137547 4.010654 17 H 4.929170 2.796576 3.503867 3.327430 4.341827 18 H 4.502472 3.818186 4.342345 4.216486 5.032635 19 O 4.488223 2.293223 3.293205 1.412375 2.060102 20 O 5.095215 1.412379 2.060106 2.293223 3.293232 21 C 5.436052 2.308933 3.230821 2.308932 3.230836 22 H 6.316144 3.034587 3.785968 3.034584 3.786002 23 H 5.763832 2.998294 3.958282 2.998295 3.958274 11 12 13 14 15 11 H 0.000000 12 H 4.857356 0.000000 13 C 2.199442 3.510348 0.000000 14 H 2.471452 4.168980 1.108594 0.000000 15 H 2.583060 4.215301 1.110130 1.769209 0.000000 16 C 3.510348 2.199432 1.540966 2.192055 2.180067 17 H 4.169014 2.471445 2.192054 2.320704 2.903717 18 H 4.215274 2.583035 2.180066 2.903758 2.284476 19 O 2.927216 4.459384 2.930174 2.397800 3.931683 20 O 4.459433 2.927162 3.489490 3.340192 4.558638 21 C 4.109386 4.109327 3.337910 2.748591 4.357332 22 H 4.971800 4.971743 4.413621 3.746995 5.417535 23 H 4.232337 4.232277 3.021481 2.271201 3.887704 16 17 18 19 20 16 C 0.000000 17 H 1.108592 0.000000 18 H 1.110131 1.769207 0.000000 19 O 3.489471 3.340215 4.558629 0.000000 20 O 2.930183 2.397866 3.931700 2.330051 0.000000 21 C 3.337903 2.748626 4.357347 1.452373 1.452370 22 H 4.413617 3.747035 5.417555 2.076550 2.076549 23 H 3.021475 2.271214 3.887732 2.082861 2.082861 21 22 23 21 C 0.000000 22 H 1.098189 0.000000 23 H 1.097568 1.861089 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023493 0.703228 -0.702530 2 6 0 1.094179 1.354827 0.101048 3 6 0 1.094256 -1.354830 0.100962 4 6 0 2.023522 -0.703123 -0.702582 5 1 0 2.618167 1.248369 -1.428587 6 1 0 2.618205 -1.248183 -1.428694 7 6 0 -0.628285 0.700466 -0.996159 8 1 0 -0.368047 1.416599 -1.752253 9 6 0 -0.628278 -0.700389 -0.996217 10 1 0 -0.367964 -1.416499 -1.752303 11 1 0 0.934880 -2.428675 0.008036 12 1 0 0.934783 2.428681 0.008246 13 6 0 0.703198 -0.770544 1.434385 14 1 0 -0.288193 -1.160432 1.741162 15 1 0 1.421870 -1.142325 2.194436 16 6 0 0.703187 0.770422 1.434444 17 1 0 -0.288188 1.160271 1.741313 18 1 0 1.421900 1.142151 2.194483 19 8 0 -1.697420 -1.165027 -0.198813 20 8 0 -1.697443 1.165024 -0.198724 21 6 0 -2.361400 -0.000028 0.359125 22 1 0 -3.403373 -0.000026 0.012266 23 1 0 -2.218369 -0.000071 1.447333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000506 1.0977492 1.0231268 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 383.3619783094 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\ql2415\Desktop\computational\Ex2\exo_bb_ts_pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000491 0.000010 0.000168 Ang= 0.06 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) = -0.543300605307E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012672 -0.000002757 0.000006698 2 6 0.000018590 -0.000001849 0.000002524 3 6 0.000020766 0.000003776 -0.000002411 4 6 -0.000013981 0.000000671 0.000009285 5 1 -0.000001780 -0.000000639 -0.000001119 6 1 -0.000001334 0.000000768 -0.000000743 7 6 -0.000008577 -0.000016884 -0.000015851 8 1 0.000001924 0.000002541 0.000004931 9 6 -0.000010820 0.000015528 -0.000013019 10 1 0.000000336 -0.000001023 0.000002603 11 1 -0.000000154 0.000000275 0.000000177 12 1 -0.000000904 -0.000000569 -0.000002185 13 6 -0.000001704 0.000000714 0.000001364 14 1 0.000000052 0.000000428 0.000000112 15 1 -0.000000245 -0.000000497 0.000000162 16 6 -0.000000944 -0.000000786 0.000001456 17 1 -0.000000462 -0.000000333 -0.000000725 18 1 -0.000000480 0.000000420 0.000000401 19 8 0.000006189 -0.000001212 0.000002526 20 8 0.000005739 0.000001584 0.000002786 21 6 0.000000783 -0.000000223 0.000001500 22 1 0.000000253 -0.000000042 -0.000000681 23 1 -0.000000576 0.000000108 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020766 RMS 0.000006138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017006 RMS 0.000002518 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05283 0.00095 0.00285 0.00449 0.00553 Eigenvalues --- 0.00797 0.00862 0.01020 0.01354 0.01448 Eigenvalues --- 0.01669 0.01856 0.01939 0.01948 0.02336 Eigenvalues --- 0.02639 0.02756 0.02935 0.03109 0.03415 Eigenvalues --- 0.04444 0.05171 0.05205 0.05357 0.05684 Eigenvalues --- 0.06202 0.06368 0.06698 0.06960 0.07440 Eigenvalues --- 0.07546 0.08539 0.08936 0.09152 0.10214 Eigenvalues --- 0.10247 0.10461 0.11449 0.13803 0.20137 Eigenvalues --- 0.22149 0.23309 0.23710 0.23958 0.24410 Eigenvalues --- 0.25043 0.25093 0.25146 0.25555 0.26526 Eigenvalues --- 0.26938 0.27614 0.28310 0.30812 0.31847 Eigenvalues --- 0.32812 0.34641 0.35903 0.37249 0.42127 Eigenvalues --- 0.52977 0.54123 0.61274 Eigenvectors required to have negative eigenvalues: R9 R4 D61 D67 D63 1 -0.50345 -0.46566 -0.21571 -0.21010 0.19454 D65 D74 A29 D70 D57 1 0.19379 0.16800 -0.16453 -0.15643 -0.14592 RFO step: Lambda0=3.771555693D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62797 -0.00001 0.00000 0.00000 0.00000 2.62797 R2 2.65762 -0.00001 0.00000 -0.00005 -0.00005 2.65757 R3 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R4 4.05254 0.00000 0.00000 0.00003 0.00003 4.05257 R5 4.46257 0.00000 0.00000 0.00007 0.00007 4.46264 R6 2.05901 0.00000 0.00000 0.00000 0.00000 2.05900 R7 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R8 2.62797 -0.00002 0.00000 0.00001 0.00001 2.62798 R9 4.05267 0.00001 0.00000 -0.00032 -0.00032 4.05235 R10 4.46251 0.00000 0.00000 0.00009 0.00009 4.46260 R11 2.05900 0.00000 0.00000 0.00000 0.00000 2.05901 R12 2.84862 0.00000 0.00000 0.00002 0.00002 2.84864 R13 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R14 2.02849 0.00000 0.00000 -0.00001 -0.00001 2.02848 R15 2.64723 -0.00001 0.00000 0.00001 0.00001 2.64724 R16 2.66901 0.00000 0.00000 0.00000 0.00000 2.66901 R17 4.55931 0.00000 0.00000 0.00001 0.00001 4.55931 R18 2.02848 0.00000 0.00000 0.00001 0.00001 2.02848 R19 2.66900 0.00000 0.00000 0.00002 0.00002 2.66902 R20 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R21 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R22 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R23 2.09493 0.00000 0.00000 0.00000 0.00000 2.09494 R24 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R25 2.74459 0.00000 0.00000 -0.00001 -0.00001 2.74458 R26 2.74458 0.00000 0.00000 0.00000 0.00000 2.74459 R27 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R28 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 2.05849 0.00000 0.00000 0.00001 0.00001 2.05850 A2 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A3 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A4 1.66908 0.00000 0.00000 -0.00010 -0.00010 1.66898 A5 1.54334 0.00000 0.00000 -0.00006 -0.00006 1.54328 A6 2.10637 0.00000 0.00000 0.00000 0.00000 2.10637 A7 2.09764 0.00000 0.00000 0.00002 0.00002 2.09766 A8 1.71091 0.00000 0.00000 -0.00001 -0.00001 1.71090 A9 1.69707 0.00000 0.00000 0.00004 0.00004 1.69711 A10 2.14567 0.00000 0.00000 0.00002 0.00002 2.14569 A11 2.00367 0.00000 0.00000 0.00002 0.00002 2.00369 A12 1.66905 0.00000 0.00000 -0.00003 -0.00003 1.66902 A13 1.54333 0.00000 0.00000 -0.00001 -0.00001 1.54331 A14 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A15 2.09766 0.00000 0.00000 -0.00002 -0.00002 2.09763 A16 1.71089 0.00000 0.00000 0.00000 0.00000 1.71089 A17 1.69703 0.00000 0.00000 0.00014 0.00014 1.69717 A18 1.38651 0.00000 0.00000 -0.00001 -0.00001 1.38650 A19 2.14563 0.00000 0.00000 0.00013 0.00013 2.14576 A20 2.00370 0.00000 0.00000 -0.00002 -0.00002 2.00368 A21 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 A22 2.09698 0.00000 0.00000 0.00001 0.00001 2.09699 A23 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A24 1.88089 0.00000 0.00000 -0.00001 -0.00001 1.88088 A25 1.79136 0.00000 0.00000 -0.00014 -0.00014 1.79121 A26 2.30113 0.00000 0.00000 0.00006 0.00006 2.30119 A27 1.94097 0.00000 0.00000 -0.00001 -0.00001 1.94096 A28 1.90598 0.00000 0.00000 0.00001 0.00001 1.90599 A29 1.46741 0.00000 0.00000 0.00001 0.00001 1.46742 A30 1.88089 0.00000 0.00000 0.00002 0.00002 1.88091 A31 1.79136 0.00000 0.00000 -0.00014 -0.00014 1.79122 A32 2.30118 0.00000 0.00000 -0.00002 -0.00002 2.30116 A33 1.90599 0.00000 0.00000 -0.00001 -0.00001 1.90598 A34 1.94097 0.00000 0.00000 -0.00003 -0.00003 1.94094 A35 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A36 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A37 1.96887 0.00000 0.00000 -0.00001 -0.00001 1.96886 A38 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A39 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A40 1.91227 0.00000 0.00000 0.00001 0.00001 1.91228 A41 1.96887 0.00000 0.00000 -0.00001 -0.00001 1.96886 A42 1.91821 0.00000 0.00000 -0.00002 -0.00002 1.91820 A43 1.88374 0.00000 0.00000 0.00002 0.00002 1.88376 A44 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A45 1.91227 0.00000 0.00000 0.00001 0.00001 1.91228 A46 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A47 1.87452 0.00000 0.00000 0.00001 0.00001 1.87452 A48 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A49 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A50 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A51 1.89787 0.00000 0.00000 0.00001 0.00001 1.89788 A52 1.88855 0.00000 0.00000 -0.00001 -0.00001 1.88855 A53 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A54 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 D1 -1.15996 0.00000 0.00000 -0.00001 -0.00001 -1.15997 D2 -1.61498 0.00000 0.00000 -0.00001 -0.00001 -1.61499 D3 -2.95430 0.00000 0.00000 0.00006 0.00006 -2.95424 D4 0.61603 0.00000 0.00000 -0.00002 -0.00002 0.61601 D5 1.80823 0.00000 0.00000 -0.00003 -0.00003 1.80819 D6 1.35320 0.00000 0.00000 -0.00003 -0.00003 1.35317 D7 0.01388 0.00000 0.00000 0.00004 0.00004 0.01392 D8 -2.69897 0.00000 0.00000 -0.00004 -0.00004 -2.69901 D9 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D10 2.96998 0.00000 0.00000 0.00000 0.00000 2.96998 D11 -2.97002 0.00000 0.00000 0.00006 0.00006 -2.96996 D12 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D13 1.01687 0.00000 0.00000 0.00001 0.00001 1.01689 D14 3.02756 0.00000 0.00000 -0.00005 -0.00005 3.02751 D15 -3.13481 0.00000 0.00000 -0.00001 -0.00001 -3.13482 D16 -1.12412 0.00000 0.00000 -0.00008 -0.00008 -1.12420 D17 -1.10290 0.00000 0.00000 0.00001 0.00001 -1.10289 D18 0.90778 0.00000 0.00000 -0.00006 -0.00006 0.90773 D19 -0.58686 0.00000 0.00000 0.00006 0.00006 -0.58680 D20 -2.74966 0.00000 0.00000 0.00009 0.00009 -2.74958 D21 1.52832 0.00000 0.00000 0.00008 0.00008 1.52840 D22 1.17334 0.00000 0.00000 -0.00003 -0.00003 1.17331 D23 -0.98946 0.00000 0.00000 0.00000 0.00000 -0.98946 D24 -2.99466 0.00000 0.00000 -0.00001 -0.00001 -2.99467 D25 1.32980 0.00000 0.00000 0.00001 0.00001 1.32981 D26 -0.83300 0.00000 0.00000 0.00003 0.00003 -0.83297 D27 -2.83820 0.00000 0.00000 0.00003 0.00003 -2.83817 D28 2.95954 0.00000 0.00000 -0.00001 -0.00001 2.95953 D29 0.79674 0.00000 0.00000 0.00001 0.00001 0.79675 D30 -1.20846 0.00000 0.00000 0.00001 0.00001 -1.20845 D31 1.15994 0.00000 0.00000 0.00006 0.00006 1.16001 D32 -1.80824 0.00000 0.00000 0.00010 0.00010 -1.80814 D33 1.61498 0.00000 0.00000 0.00006 0.00006 1.61504 D34 -1.35321 0.00000 0.00000 0.00009 0.00009 -1.35311 D35 2.95425 0.00000 0.00000 0.00004 0.00004 2.95429 D36 -0.01394 0.00000 0.00000 0.00008 0.00008 -0.01386 D37 -0.61599 0.00000 0.00000 -0.00008 -0.00008 -0.61606 D38 2.69902 0.00000 0.00000 -0.00005 -0.00005 2.69897 D39 -1.01686 0.00000 0.00000 -0.00004 -0.00004 -1.01690 D40 -3.02754 0.00000 0.00000 0.00003 0.00003 -3.02752 D41 3.13484 0.00000 0.00000 -0.00003 -0.00003 3.13481 D42 1.12415 0.00000 0.00000 0.00003 0.00003 1.12419 D43 1.10292 0.00000 0.00000 -0.00004 -0.00004 1.10288 D44 -0.90776 0.00000 0.00000 0.00002 0.00002 -0.90774 D45 2.74957 0.00000 0.00000 0.00011 0.00011 2.74968 D46 -1.52841 0.00000 0.00000 0.00011 0.00011 -1.52830 D47 0.58678 0.00000 0.00000 0.00011 0.00011 0.58690 D48 0.98943 0.00000 0.00000 0.00006 0.00006 0.98949 D49 2.99463 0.00000 0.00000 0.00006 0.00006 2.99469 D50 -1.17336 0.00000 0.00000 0.00007 0.00007 -1.17330 D51 0.83295 0.00000 0.00000 0.00004 0.00004 0.83299 D52 2.83815 0.00000 0.00000 0.00004 0.00004 2.83819 D53 -1.32984 0.00000 0.00000 0.00004 0.00004 -1.32980 D54 -0.79674 0.00000 0.00000 0.00000 0.00000 -0.79674 D55 1.20846 0.00000 0.00000 0.00000 0.00000 1.20846 D56 -2.95953 0.00000 0.00000 0.00000 0.00000 -2.95953 D57 -2.29038 0.00000 0.00000 0.00000 0.00000 -2.29038 D58 0.33417 0.00000 0.00000 -0.00003 -0.00003 0.33414 D59 1.45856 0.00000 0.00000 -0.00011 -0.00011 1.45845 D60 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D61 -1.80638 0.00000 0.00000 -0.00029 -0.00029 -1.80667 D62 1.93358 0.00000 0.00000 -0.00014 -0.00014 1.93344 D63 1.80648 0.00000 0.00000 0.00007 0.00007 1.80655 D64 0.00011 0.00000 0.00000 -0.00023 -0.00023 -0.00012 D65 -2.54312 0.00000 0.00000 -0.00009 -0.00009 -2.54320 D66 -1.93360 0.00000 0.00000 0.00018 0.00018 -1.93342 D67 2.54322 0.00000 0.00000 -0.00012 -0.00012 2.54310 D68 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D69 -1.95617 0.00000 0.00000 -0.00002 -0.00002 -1.95619 D70 2.71088 0.00000 0.00000 0.00001 0.00001 2.71088 D71 0.03627 0.00000 0.00000 -0.00010 -0.00010 0.03616 D72 1.95617 0.00000 0.00000 0.00002 0.00002 1.95619 D73 -0.03625 0.00000 0.00000 0.00006 0.00006 -0.03619 D74 -2.71097 0.00000 0.00000 0.00018 0.00018 -2.71080 D75 0.00004 0.00000 0.00000 -0.00010 -0.00010 -0.00006 D76 2.15624 0.00000 0.00000 -0.00013 -0.00013 2.15611 D77 -2.09885 0.00000 0.00000 -0.00013 -0.00013 -2.09897 D78 -2.15614 0.00000 0.00000 -0.00009 -0.00009 -2.15623 D79 0.00006 0.00000 0.00000 -0.00013 -0.00013 -0.00006 D80 2.02816 0.00000 0.00000 -0.00012 -0.00012 2.02804 D81 2.09895 0.00000 0.00000 -0.00010 -0.00010 2.09885 D82 -2.02804 0.00000 0.00000 -0.00013 -0.00013 -2.02817 D83 0.00006 0.00000 0.00000 -0.00013 -0.00013 -0.00007 D84 0.05736 0.00000 0.00000 -0.00013 -0.00013 0.05723 D85 2.08580 0.00000 0.00000 -0.00013 -0.00013 2.08567 D86 -1.98666 0.00000 0.00000 -0.00013 -0.00013 -1.98679 D87 -0.05737 0.00000 0.00000 0.00014 0.00014 -0.05723 D88 -2.08581 0.00000 0.00000 0.00014 0.00014 -2.08566 D89 1.98665 0.00000 0.00000 0.00015 0.00015 1.98680 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000286 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-2.097774D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4064 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1445 -DE/DX = 0.0 ! ! R5 R(2,8) 2.3615 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5074 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1446 -DE/DX = 0.0 ! ! R10 R(3,10) 2.3615 -DE/DX = 0.0 ! ! R11 R(3,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(3,13) 1.5074 -DE/DX = 0.0 ! ! R13 R(4,6) 1.0853 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0734 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4009 -DE/DX = 0.0 ! ! R16 R(7,20) 1.4124 -DE/DX = 0.0 ! ! R17 R(8,12) 2.4127 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R19 R(9,19) 1.4124 -DE/DX = 0.0 ! ! R20 R(13,14) 1.1086 -DE/DX = 0.0 ! ! R21 R(13,15) 1.1101 -DE/DX = 0.0 ! ! R22 R(13,16) 1.541 -DE/DX = 0.0 ! ! R23 R(16,17) 1.1086 -DE/DX = 0.0 ! ! R24 R(16,18) 1.1101 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9427 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.155 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1482 -DE/DX = 0.0 ! ! A4 A(1,2,7) 95.6312 -DE/DX = 0.0 ! ! A5 A(1,2,8) 88.4269 -DE/DX = 0.0 ! ! A6 A(1,2,12) 120.6861 -DE/DX = 0.0 ! ! A7 A(1,2,16) 120.1858 -DE/DX = 0.0 ! ! A8 A(7,2,12) 98.0277 -DE/DX = 0.0 ! ! A9 A(7,2,16) 97.2351 -DE/DX = 0.0 ! ! A10 A(8,2,16) 122.938 -DE/DX = 0.0 ! ! A11 A(12,2,16) 114.8019 -DE/DX = 0.0 ! ! A12 A(4,3,9) 95.6295 -DE/DX = 0.0 ! ! A13 A(4,3,10) 88.4261 -DE/DX = 0.0 ! ! A14 A(4,3,11) 120.6856 -DE/DX = 0.0 ! ! A15 A(4,3,13) 120.1869 -DE/DX = 0.0 ! ! A16 A(9,3,11) 98.0267 -DE/DX = 0.0 ! ! A17 A(9,3,13) 97.2328 -DE/DX = 0.0 ! ! A18 A(10,3,11) 79.4413 -DE/DX = 0.0 ! ! A19 A(10,3,13) 122.9356 -DE/DX = 0.0 ! ! A20 A(11,3,13) 114.8033 -DE/DX = 0.0 ! ! A21 A(1,4,3) 117.9432 -DE/DX = 0.0 ! ! A22 A(1,4,6) 120.148 -DE/DX = 0.0 ! ! A23 A(3,4,6) 121.1546 -DE/DX = 0.0 ! ! A24 A(2,7,9) 107.7672 -DE/DX = 0.0 ! ! A25 A(2,7,20) 102.6372 -DE/DX = 0.0 ! ! A26 A(8,7,9) 131.8448 -DE/DX = 0.0 ! ! A27 A(8,7,20) 111.2094 -DE/DX = 0.0 ! ! A28 A(9,7,20) 109.2048 -DE/DX = 0.0 ! ! A29 A(7,8,12) 84.0765 -DE/DX = 0.0 ! ! A30 A(3,9,7) 107.7668 -DE/DX = 0.0 ! ! A31 A(3,9,19) 102.6371 -DE/DX = 0.0 ! ! A32 A(7,9,10) 131.8479 -DE/DX = 0.0 ! ! A33 A(7,9,19) 109.205 -DE/DX = 0.0 ! ! A34 A(10,9,19) 111.2096 -DE/DX = 0.0 ! ! A35 A(3,13,14) 109.9048 -DE/DX = 0.0 ! ! A36 A(3,13,15) 107.9309 -DE/DX = 0.0 ! ! A37 A(3,13,16) 112.8078 -DE/DX = 0.0 ! ! A38 A(14,13,15) 105.7649 -DE/DX = 0.0 ! ! A39 A(14,13,16) 110.59 -DE/DX = 0.0 ! ! A40 A(15,13,16) 109.5651 -DE/DX = 0.0 ! ! A41 A(2,16,13) 112.8081 -DE/DX = 0.0 ! ! A42 A(2,16,17) 109.9055 -DE/DX = 0.0 ! ! A43 A(2,16,18) 107.9301 -DE/DX = 0.0 ! ! A44 A(13,16,17) 110.5901 -DE/DX = 0.0 ! ! A45 A(13,16,18) 109.5649 -DE/DX = 0.0 ! ! A46 A(17,16,18) 105.7649 -DE/DX = 0.0 ! ! A47 A(9,19,21) 107.402 -DE/DX = 0.0 ! ! A48 A(7,20,21) 107.402 -DE/DX = 0.0 ! ! A49 A(19,21,20) 106.6725 -DE/DX = 0.0 ! ! A50 A(19,21,22) 108.206 -DE/DX = 0.0 ! ! A51 A(19,21,23) 108.7399 -DE/DX = 0.0 ! ! A52 A(20,21,22) 108.2061 -DE/DX = 0.0 ! ! A53 A(20,21,23) 108.7401 -DE/DX = 0.0 ! ! A54 A(22,21,23) 115.8998 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.4606 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -92.5315 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -169.269 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 35.2962 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 103.6037 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 77.5328 -DE/DX = 0.0 ! ! D7 D(5,1,2,12) 0.7954 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -154.6395 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0012 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 170.1671 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -170.1695 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.0011 -DE/DX = 0.0 ! ! D13 D(1,2,7,9) 58.2624 -DE/DX = 0.0 ! ! D14 D(1,2,7,20) 173.4663 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.6111 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.4072 -DE/DX = 0.0 ! ! D17 D(16,2,7,9) -63.1917 -DE/DX = 0.0 ! ! D18 D(16,2,7,20) 52.0121 -DE/DX = 0.0 ! ! D19 D(1,2,16,13) -33.6247 -DE/DX = 0.0 ! ! D20 D(1,2,16,17) -157.5441 -DE/DX = 0.0 ! ! D21 D(1,2,16,18) 87.5664 -DE/DX = 0.0 ! ! D22 D(7,2,16,13) 67.2274 -DE/DX = 0.0 ! ! D23 D(7,2,16,17) -56.692 -DE/DX = 0.0 ! ! D24 D(7,2,16,18) -171.5815 -DE/DX = 0.0 ! ! D25 D(8,2,16,13) 76.192 -DE/DX = 0.0 ! ! D26 D(8,2,16,17) -47.7274 -DE/DX = 0.0 ! ! D27 D(8,2,16,18) -162.6169 -DE/DX = 0.0 ! ! D28 D(12,2,16,13) 169.5691 -DE/DX = 0.0 ! ! D29 D(12,2,16,17) 45.6497 -DE/DX = 0.0 ! ! D30 D(12,2,16,18) -69.2398 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 66.4599 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) -103.6045 -DE/DX = 0.0 ! ! D33 D(10,3,4,1) 92.5313 -DE/DX = 0.0 ! ! D34 D(10,3,4,6) -77.5331 -DE/DX = 0.0 ! ! D35 D(11,3,4,1) 169.2658 -DE/DX = 0.0 ! ! D36 D(11,3,4,6) -0.7985 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -35.2934 -DE/DX = 0.0 ! ! D38 D(13,3,4,6) 154.6422 -DE/DX = 0.0 ! ! D39 D(4,3,9,7) -58.2616 -DE/DX = 0.0 ! ! D40 D(4,3,9,19) -173.4655 -DE/DX = 0.0 ! ! D41 D(11,3,9,7) 179.613 -DE/DX = 0.0 ! ! D42 D(11,3,9,19) 64.4092 -DE/DX = 0.0 ! ! D43 D(13,3,9,7) 63.1929 -DE/DX = 0.0 ! ! D44 D(13,3,9,19) -52.0109 -DE/DX = 0.0 ! ! D45 D(4,3,13,14) 157.5389 -DE/DX = 0.0 ! ! D46 D(4,3,13,15) -87.5714 -DE/DX = 0.0 ! ! D47 D(4,3,13,16) 33.6202 -DE/DX = 0.0 ! ! D48 D(9,3,13,14) 56.6899 -DE/DX = 0.0 ! ! D49 D(9,3,13,15) 171.5796 -DE/DX = 0.0 ! ! D50 D(9,3,13,16) -67.2287 -DE/DX = 0.0 ! ! D51 D(10,3,13,14) 47.7243 -DE/DX = 0.0 ! ! D52 D(10,3,13,15) 162.614 -DE/DX = 0.0 ! ! D53 D(10,3,13,16) -76.1943 -DE/DX = 0.0 ! ! D54 D(11,3,13,14) -45.6498 -DE/DX = 0.0 ! ! D55 D(11,3,13,15) 69.2399 -DE/DX = 0.0 ! ! D56 D(11,3,13,16) -169.5684 -DE/DX = 0.0 ! ! D57 D(9,7,8,12) -131.2292 -DE/DX = 0.0 ! ! D58 D(12,7,8,2) 19.1466 -DE/DX = 0.0 ! ! D59 D(20,7,8,12) 83.5694 -DE/DX = 0.0 ! ! D60 D(2,7,9,3) -0.0003 -DE/DX = 0.0 ! ! D61 D(2,7,9,10) -103.4977 -DE/DX = 0.0 ! ! D62 D(2,7,9,19) 110.7861 -DE/DX = 0.0 ! ! D63 D(8,7,9,3) 103.5037 -DE/DX = 0.0 ! ! D64 D(8,7,9,10) 0.0063 -DE/DX = 0.0 ! ! D65 D(8,7,9,19) -145.7099 -DE/DX = 0.0 ! ! D66 D(20,7,9,3) -110.787 -DE/DX = 0.0 ! ! D67 D(20,7,9,10) 145.7156 -DE/DX = 0.0 ! ! D68 D(20,7,9,19) -0.0005 -DE/DX = 0.0 ! ! D69 D(2,7,20,21) -112.08 -DE/DX = 0.0 ! ! D70 D(8,7,20,21) 155.3217 -DE/DX = 0.0 ! ! D71 D(9,7,20,21) 2.0779 -DE/DX = 0.0 ! ! D72 D(3,9,19,21) 112.0804 -DE/DX = 0.0 ! ! D73 D(7,9,19,21) -2.0771 -DE/DX = 0.0 ! ! D74 D(10,9,19,21) -155.3273 -DE/DX = 0.0 ! ! D75 D(3,13,16,2) 0.0025 -DE/DX = 0.0 ! ! D76 D(3,13,16,17) 123.5436 -DE/DX = 0.0 ! ! D77 D(3,13,16,18) -120.255 -DE/DX = 0.0 ! ! D78 D(14,13,16,2) -123.5376 -DE/DX = 0.0 ! ! D79 D(14,13,16,17) 0.0036 -DE/DX = 0.0 ! ! D80 D(14,13,16,18) 116.2049 -DE/DX = 0.0 ! ! D81 D(15,13,16,2) 120.2609 -DE/DX = 0.0 ! ! D82 D(15,13,16,17) -116.1979 -DE/DX = 0.0 ! ! D83 D(15,13,16,18) 0.0034 -DE/DX = 0.0 ! ! D84 D(9,19,21,20) 3.2865 -DE/DX = 0.0 ! ! D85 D(9,19,21,22) 119.5077 -DE/DX = 0.0 ! ! D86 D(9,19,21,23) -113.827 -DE/DX = 0.0 ! ! D87 D(7,20,21,19) -3.2868 -DE/DX = 0.0 ! ! D88 D(7,20,21,22) -119.5079 -DE/DX = 0.0 ! ! D89 D(7,20,21,23) 113.8265 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451761 1.104276 0.008462 2 6 0 -2.388532 1.740755 0.815492 3 6 0 -2.374980 -0.968636 0.780075 4 6 0 -1.444738 -0.301937 -0.009928 5 1 0 -0.855982 1.661767 -0.707238 6 1 0 -0.843527 -0.834541 -0.739897 7 6 0 -4.101906 1.092347 -0.299341 8 1 0 -3.841246 1.819566 -1.044632 9 6 0 -4.094933 -0.308371 -0.317665 10 1 0 -3.827073 -1.013255 -1.081622 11 1 0 -2.528521 -2.041944 0.672304 12 1 0 -2.552775 2.814936 0.735850 13 6 0 -2.775971 -0.403747 2.118894 14 1 0 -3.767016 -0.802466 2.415260 15 1 0 -2.059481 -0.781898 2.877862 16 6 0 -2.783646 1.137069 2.139047 17 1 0 -3.778553 1.518010 2.445672 18 1 0 -2.070811 1.502356 2.907696 19 8 0 -5.165944 -0.788624 0.467889 20 8 0 -5.177555 1.541198 0.498361 21 6 0 -5.838645 0.365715 1.037415 22 1 0 -6.878760 0.365140 0.685024 23 1 0 -5.701361 0.352157 2.126279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390663 0.000000 3 C 2.396807 2.709657 0.000000 4 C 1.406351 2.396801 1.390663 0.000000 5 H 1.085346 2.161864 3.382081 2.165411 0.000000 6 H 2.165411 3.382075 2.161861 1.085347 2.496553 7 C 2.667987 2.144513 2.897424 3.014686 3.320639 8 H 2.707449 2.361493 3.640543 3.363723 3.008411 9 C 3.014679 2.897372 2.144579 2.668010 3.811038 10 H 3.363678 3.640469 2.361457 2.707402 4.015382 11 H 3.390988 3.787996 1.089577 2.160474 4.291619 12 H 2.160481 1.089579 3.788005 3.390991 2.508268 13 C 2.912317 2.539263 1.507426 2.512853 3.992459 14 H 3.845614 3.305670 2.153883 3.394855 4.929154 15 H 3.487180 3.274969 2.129583 2.991254 4.502538 16 C 2.512843 1.507432 2.539253 2.912302 3.477432 17 H 3.394868 2.153894 3.305698 3.845629 4.301503 18 H 2.991195 2.129578 3.274919 3.487115 3.816932 19 O 4.193960 3.772613 2.814133 3.783193 5.095205 20 O 3.783178 2.814079 3.772672 4.193975 4.488206 21 C 4.566067 3.720653 3.720711 4.566082 5.436037 22 H 5.518729 4.698030 4.698088 5.518745 6.316129 23 H 4.807279 3.823768 3.823816 4.807292 5.763818 6 7 8 9 10 6 H 0.000000 7 C 3.811040 0.000000 8 H 4.015403 1.073429 0.000000 9 C 3.320658 1.400855 2.262952 0.000000 10 H 3.008365 2.262976 2.833098 1.073425 0.000000 11 H 2.508253 3.639150 4.425197 2.537510 2.412612 12 H 4.291624 2.537467 2.412682 3.639119 4.425165 13 C 3.477443 3.137557 4.010714 2.772287 3.423393 14 H 4.301492 3.327391 4.341822 2.796523 3.503745 15 H 3.817001 4.216505 5.032718 3.818204 4.342283 16 C 3.992446 2.772282 3.423467 3.137547 4.010654 17 H 4.929170 2.796576 3.503867 3.327430 4.341827 18 H 4.502472 3.818186 4.342345 4.216486 5.032635 19 O 4.488223 2.293223 3.293205 1.412375 2.060102 20 O 5.095215 1.412379 2.060106 2.293223 3.293232 21 C 5.436052 2.308933 3.230821 2.308932 3.230836 22 H 6.316144 3.034587 3.785968 3.034584 3.786002 23 H 5.763832 2.998294 3.958282 2.998295 3.958274 11 12 13 14 15 11 H 0.000000 12 H 4.857356 0.000000 13 C 2.199442 3.510348 0.000000 14 H 2.471452 4.168980 1.108594 0.000000 15 H 2.583060 4.215301 1.110130 1.769209 0.000000 16 C 3.510348 2.199432 1.540966 2.192055 2.180067 17 H 4.169014 2.471445 2.192054 2.320704 2.903717 18 H 4.215274 2.583035 2.180066 2.903758 2.284476 19 O 2.927216 4.459384 2.930174 2.397800 3.931683 20 O 4.459433 2.927162 3.489490 3.340192 4.558638 21 C 4.109386 4.109327 3.337910 2.748591 4.357332 22 H 4.971800 4.971743 4.413621 3.746995 5.417535 23 H 4.232337 4.232277 3.021481 2.271201 3.887704 16 17 18 19 20 16 C 0.000000 17 H 1.108592 0.000000 18 H 1.110131 1.769207 0.000000 19 O 3.489471 3.340215 4.558629 0.000000 20 O 2.930183 2.397866 3.931700 2.330051 0.000000 21 C 3.337903 2.748626 4.357347 1.452373 1.452370 22 H 4.413617 3.747035 5.417555 2.076550 2.076549 23 H 3.021475 2.271214 3.887732 2.082861 2.082861 21 22 23 21 C 0.000000 22 H 1.098189 0.000000 23 H 1.097568 1.861089 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023493 0.703228 -0.702530 2 6 0 1.094179 1.354827 0.101048 3 6 0 1.094256 -1.354830 0.100962 4 6 0 2.023522 -0.703123 -0.702582 5 1 0 2.618167 1.248369 -1.428587 6 1 0 2.618205 -1.248183 -1.428694 7 6 0 -0.628285 0.700466 -0.996159 8 1 0 -0.368047 1.416599 -1.752253 9 6 0 -0.628278 -0.700389 -0.996217 10 1 0 -0.367964 -1.416499 -1.752303 11 1 0 0.934880 -2.428675 0.008036 12 1 0 0.934783 2.428681 0.008246 13 6 0 0.703198 -0.770544 1.434385 14 1 0 -0.288193 -1.160432 1.741162 15 1 0 1.421870 -1.142325 2.194436 16 6 0 0.703187 0.770422 1.434444 17 1 0 -0.288188 1.160271 1.741313 18 1 0 1.421900 1.142151 2.194483 19 8 0 -1.697420 -1.165027 -0.198813 20 8 0 -1.697443 1.165024 -0.198724 21 6 0 -2.361400 -0.000028 0.359125 22 1 0 -3.403373 -0.000026 0.012266 23 1 0 -2.218369 -0.000071 1.447333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000506 1.0977492 1.0231268 ********************************************************************** 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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55801 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48981 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 1 1 C 1S 0.05035 0.35474 0.01501 0.14087 0.38465 2 1PX -0.02395 -0.08928 -0.00891 -0.01439 0.01172 3 1PY -0.00885 -0.06370 0.01132 -0.03194 -0.09504 4 1PZ 0.01353 0.07422 0.00400 -0.03793 -0.02306 5 2 C 1S 0.07566 0.34945 0.04556 -0.01412 0.04374 6 1PX -0.01825 0.03886 -0.01517 0.02023 0.12740 7 1PY -0.02592 -0.10882 0.00250 0.00168 -0.03213 8 1PZ 0.00111 0.00650 -0.00276 -0.13296 -0.13714 9 3 C 1S 0.07566 0.34945 -0.04556 -0.01414 0.04378 10 1PX -0.01825 0.03885 0.01516 0.02023 0.12740 11 1PY 0.02592 0.10882 0.00250 -0.00167 0.03214 12 1PZ 0.00111 0.00651 0.00276 -0.13296 -0.13715 13 4 C 1S 0.05035 0.35474 -0.01501 0.14087 0.38467 14 1PX -0.02395 -0.08928 0.00891 -0.01439 0.01171 15 1PY 0.00885 0.06369 0.01132 0.03195 0.09503 16 1PZ 0.01353 0.07422 -0.00400 -0.03793 -0.02305 17 5 H 1S 0.01264 0.10626 0.00633 0.06572 0.16453 18 6 H 1S 0.01264 0.10626 -0.00633 0.06572 0.16454 19 7 C 1S 0.29181 0.07909 0.15746 0.36398 -0.22058 20 1PX -0.13049 0.09776 -0.11556 0.00271 0.01709 21 1PY -0.07006 -0.01764 0.11103 -0.07828 0.04171 22 1PZ 0.10477 -0.00691 0.08466 -0.04913 0.00418 23 8 H 1S 0.07241 0.05048 0.06543 0.16182 -0.08340 24 9 C 1S 0.29181 0.07908 -0.15746 0.36398 -0.22057 25 1PX -0.13049 0.09776 0.11556 0.00271 0.01709 26 1PY 0.07005 0.01764 0.11104 0.07829 -0.04171 27 1PZ 0.10478 -0.00691 -0.08465 -0.04912 0.00417 28 10 H 1S 0.07241 0.05048 -0.06543 0.16181 -0.08339 29 11 H 1S 0.02718 0.11187 -0.02570 0.00010 -0.00055 30 12 H 1S 0.02718 0.11187 0.02570 0.00010 -0.00057 31 13 C 1S 0.08107 0.32371 -0.02501 -0.30786 -0.28370 32 1PX -0.01142 0.03523 0.00482 0.00651 0.03093 33 1PY 0.01308 0.04999 0.01502 -0.05624 -0.05013 34 1PZ -0.02365 -0.07932 0.01047 -0.03812 -0.04065 35 14 H 1S 0.04718 0.11258 -0.02051 -0.14375 -0.13430 36 15 H 1S 0.02515 0.12583 -0.00897 -0.14067 -0.12413 37 16 C 1S 0.08107 0.32371 0.02500 -0.30785 -0.28372 38 1PX -0.01142 0.03523 -0.00482 0.00651 0.03093 39 1PY -0.01308 -0.04998 0.01502 0.05625 0.05013 40 1PZ -0.02366 -0.07933 -0.01047 -0.03812 -0.04064 41 17 H 1S 0.04718 0.11258 0.02050 -0.14375 -0.13431 42 18 H 1S 0.02515 0.12583 0.00897 -0.14067 -0.12413 43 19 O 1S 0.47132 -0.14688 -0.62424 -0.04708 0.05201 44 1PX 0.05742 0.03527 -0.05468 0.16518 -0.14867 45 1PY 0.21080 -0.05205 -0.08858 -0.04778 0.05372 46 1PZ -0.03218 -0.00507 0.03462 -0.15669 0.10291 47 20 O 1S 0.47131 -0.14687 0.62425 -0.04708 0.05201 48 1PX 0.05743 0.03527 0.05468 0.16518 -0.14868 49 1PY -0.21080 0.05205 -0.08858 0.04780 -0.05373 50 1PZ -0.03220 -0.00507 -0.03462 -0.15668 0.10291 51 21 C 1S 0.33187 -0.11905 0.00001 -0.34963 0.29615 52 1PX 0.15155 -0.02324 0.00000 0.02438 -0.03453 53 1PY 0.00000 0.00000 0.25060 0.00000 0.00000 54 1PZ -0.11792 0.04121 0.00001 -0.04427 0.00185 55 22 H 1S 0.10120 -0.04736 0.00000 -0.15744 0.14578 56 23 H 1S 0.10830 -0.02761 0.00000 -0.18249 0.12001 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 1 1 C 1S 0.23772 -0.07764 -0.00973 0.29742 -0.19335 2 1PX -0.07875 -0.02541 0.00871 -0.01659 -0.17510 3 1PY 0.16943 0.01738 -0.00561 0.19921 0.22350 4 1PZ 0.06392 -0.01098 0.02738 -0.01128 0.15041 5 2 C 1S 0.45395 -0.02355 0.05755 0.06512 0.36561 6 1PX 0.03382 -0.04073 0.02488 0.17616 -0.02622 7 1PY 0.01883 -0.00080 -0.00322 -0.00863 0.13715 8 1PZ 0.00206 -0.01771 0.11099 -0.23803 -0.01591 9 3 C 1S -0.45395 -0.02355 -0.05756 -0.06513 0.36561 10 1PX -0.03380 -0.04073 -0.02488 -0.17616 -0.02623 11 1PY 0.01883 0.00080 -0.00321 -0.00865 -0.13715 12 1PZ -0.00206 -0.01771 -0.11099 0.23803 -0.01592 13 4 C 1S -0.23770 -0.07764 0.00973 -0.29741 -0.19336 14 1PX 0.07874 -0.02541 -0.00871 0.01659 -0.17509 15 1PY 0.16944 -0.01739 -0.00561 0.19922 -0.22351 16 1PZ -0.06391 -0.01098 -0.02738 0.01129 0.15040 17 5 H 1S 0.10908 -0.03511 -0.01378 0.19244 -0.13855 18 6 H 1S -0.10907 -0.03511 0.01378 -0.19244 -0.13855 19 7 C 1S 0.08249 0.26144 -0.33697 -0.09353 -0.04195 20 1PX 0.05058 0.11500 0.02723 0.02450 0.06283 21 1PY 0.05901 -0.21537 -0.22901 -0.06337 0.08144 22 1PZ 0.00119 -0.11224 0.03617 -0.00896 0.03021 23 8 H 1S 0.07184 0.10569 -0.25181 -0.05401 0.01553 24 9 C 1S -0.08252 0.26144 0.33698 0.09353 -0.04194 25 1PX -0.05057 0.11500 -0.02721 -0.02450 0.06283 26 1PY 0.05901 0.21538 -0.22901 -0.06337 -0.08145 27 1PZ -0.00118 -0.11222 -0.03619 0.00896 0.03020 28 10 H 1S -0.07185 0.10568 0.25181 0.05401 0.01554 29 11 H 1S -0.21778 -0.00843 -0.01280 -0.01916 0.25249 30 12 H 1S 0.21778 -0.00843 0.01280 0.01915 0.25249 31 13 C 1S -0.23453 -0.02638 -0.17093 0.31604 -0.15475 32 1PX -0.02802 -0.02642 -0.01191 -0.02754 0.03889 33 1PY 0.13935 -0.00032 0.09395 -0.17133 -0.15152 34 1PZ 0.07891 -0.00225 -0.00724 0.03226 -0.19136 35 14 H 1S -0.10599 0.00700 -0.09155 0.19324 -0.08797 36 15 H 1S -0.11100 -0.02196 -0.10080 0.17611 -0.10277 37 16 C 1S 0.23451 -0.02639 0.17093 -0.31604 -0.15476 38 1PX 0.02801 -0.02642 0.01191 0.02754 0.03888 39 1PY 0.13936 0.00032 0.09394 -0.17133 0.15153 40 1PZ -0.07890 -0.00225 0.00725 -0.03227 -0.19135 41 17 H 1S 0.10598 0.00699 0.09155 -0.19324 -0.08798 42 18 H 1S 0.11100 -0.02197 0.10080 -0.17611 -0.10277 43 19 O 1S 0.09093 -0.37412 -0.10979 -0.04679 0.03743 44 1PX -0.05511 -0.09073 0.28289 0.11636 -0.01520 45 1PY 0.02226 0.16765 -0.06252 -0.02358 -0.03605 46 1PZ 0.02398 0.07011 -0.24511 -0.06971 0.03433 47 20 O 1S -0.09093 -0.37413 0.10978 0.04680 0.03743 48 1PX 0.05510 -0.09073 -0.28289 -0.11636 -0.01521 49 1PY 0.02226 -0.16766 -0.06254 -0.02359 0.03605 50 1PZ -0.02397 0.07009 0.24510 0.06971 0.03434 51 21 C 1S 0.00002 0.43116 0.00001 0.00000 0.04222 52 1PX 0.00000 -0.09795 0.00000 0.00000 -0.02503 53 1PY -0.06683 -0.00001 0.27617 0.10145 0.00000 54 1PZ 0.00000 0.08086 0.00001 0.00000 0.01772 55 22 H 1S 0.00001 0.23011 0.00000 0.00000 0.03095 56 23 H 1S 0.00001 0.23109 0.00000 0.00000 0.02117 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 1 1 C 1S -0.01425 0.02937 -0.03588 -0.23071 0.01928 2 1PX -0.06882 0.07038 -0.19175 -0.12890 0.05212 3 1PY -0.06254 0.03265 -0.19571 -0.13118 -0.06936 4 1PZ 0.11711 -0.16556 0.15872 0.10409 0.04307 5 2 C 1S 0.02670 -0.01464 -0.05582 0.22116 0.00935 6 1PX 0.01838 -0.11315 -0.03104 -0.13855 -0.00524 7 1PY -0.12924 0.12156 -0.29057 0.17466 -0.02453 8 1PZ 0.03990 -0.06274 -0.01508 -0.00379 0.08082 9 3 C 1S 0.02670 -0.01466 -0.05583 -0.22116 0.00932 10 1PX 0.01838 -0.11313 -0.03104 0.13854 -0.00524 11 1PY 0.12924 -0.12156 0.29058 0.17466 0.02455 12 1PZ 0.03991 -0.06276 -0.01506 0.00381 0.08081 13 4 C 1S -0.01425 0.02938 -0.03586 0.23071 0.01929 14 1PX -0.06882 0.07038 -0.19175 0.12891 0.05212 15 1PY 0.06253 -0.03264 0.19568 -0.13117 0.06936 16 1PZ 0.11712 -0.16557 0.15873 -0.10411 0.04305 17 5 H 1S -0.10086 0.11985 -0.21944 -0.25446 -0.01384 18 6 H 1S -0.10086 0.11986 -0.21942 0.25447 -0.01382 19 7 C 1S -0.07136 0.01611 0.04089 0.03967 -0.02168 20 1PX -0.05317 0.09261 0.14226 0.10806 -0.25474 21 1PY -0.25473 0.06643 0.09475 0.02868 0.18045 22 1PZ 0.25140 0.13367 -0.03153 -0.05791 0.20296 23 8 H 1S -0.26672 0.00221 0.09416 0.08637 -0.07222 24 9 C 1S -0.07135 0.01611 0.04089 -0.03967 -0.02161 25 1PX -0.05318 0.09262 0.14227 -0.10807 -0.25467 26 1PY 0.25471 -0.06644 -0.09475 0.02867 -0.18051 27 1PZ 0.25142 0.13365 -0.03154 0.05791 0.20285 28 10 H 1S -0.26672 0.00223 0.09417 -0.08638 -0.07210 29 11 H 1S -0.07857 0.08652 -0.20887 -0.24495 -0.01436 30 12 H 1S -0.07857 0.08653 -0.20886 0.24496 -0.01432 31 13 C 1S -0.03706 -0.02633 -0.01675 0.16837 -0.00855 32 1PX 0.01444 -0.23283 -0.02052 -0.00302 0.01579 33 1PY 0.03131 -0.06321 0.14512 -0.06477 -0.02054 34 1PZ -0.12959 0.02851 -0.14809 0.17459 -0.08599 35 14 H 1S -0.05288 0.16720 -0.04683 0.12668 -0.02218 36 15 H 1S -0.07537 -0.08122 -0.11863 0.17286 -0.03340 37 16 C 1S -0.03706 -0.02634 -0.01675 -0.16837 -0.00858 38 1PX 0.01444 -0.23283 -0.02051 0.00301 0.01580 39 1PY -0.03130 0.06320 -0.14511 -0.06475 0.02054 40 1PZ -0.12959 0.02851 -0.14811 -0.17460 -0.08602 41 17 H 1S -0.05288 0.16719 -0.04684 -0.12668 -0.02221 42 18 H 1S -0.07537 -0.08123 -0.11863 -0.17286 -0.03342 43 19 O 1S -0.14365 -0.00057 0.12563 0.02635 -0.15323 44 1PX 0.11172 0.23599 0.02286 0.12728 0.31775 45 1PY 0.27359 -0.06629 -0.21347 -0.04264 0.00411 46 1PZ 0.09822 0.21827 0.10825 -0.11793 -0.29408 47 20 O 1S -0.14365 -0.00057 0.12563 -0.02636 -0.15319 48 1PX 0.11172 0.23599 0.02286 -0.12729 0.31785 49 1PY -0.27359 0.06628 0.21346 -0.04265 -0.00403 50 1PZ 0.09821 0.21827 0.10826 0.11791 -0.29414 51 21 C 1S -0.09886 0.01923 0.03061 0.00000 0.14287 52 1PX 0.32124 0.22117 -0.05168 -0.00002 -0.31585 53 1PY 0.00001 -0.00002 -0.00001 0.15657 -0.00007 54 1PZ -0.05328 0.41437 0.23579 -0.00001 0.15197 55 22 H 1S -0.23990 -0.20486 0.00454 0.00001 0.25915 56 23 H 1S -0.07022 0.30833 0.16747 -0.00001 0.15721 16 17 18 19 20 O O O O O Eigenvalues -- -0.57092 -0.55801 -0.52432 -0.50339 -0.50086 1 1 C 1S 0.05171 -0.00181 -0.00946 -0.01731 0.01886 2 1PX 0.03368 0.00215 0.24121 0.18617 -0.03791 3 1PY 0.02468 0.11416 -0.27988 0.02399 -0.16968 4 1PZ -0.07525 0.12492 -0.07045 -0.24705 0.07113 5 2 C 1S -0.11595 -0.02141 0.01446 -0.08573 -0.00381 6 1PX -0.01809 0.20345 -0.15325 -0.15800 -0.00613 7 1PY -0.06131 0.01626 0.04526 0.38786 0.01158 8 1PZ -0.04902 -0.02953 0.35746 -0.06299 0.01683 9 3 C 1S 0.11596 -0.02142 0.01446 0.08574 -0.00382 10 1PX 0.01810 0.20346 -0.15325 0.15798 -0.00615 11 1PY -0.06131 -0.01623 -0.04528 0.38787 -0.01158 12 1PZ 0.04903 -0.02952 0.35747 0.06303 0.01682 13 4 C 1S -0.05170 -0.00179 -0.00946 0.01731 0.01886 14 1PX -0.03367 0.00217 0.24119 -0.18615 -0.03791 15 1PY 0.02469 -0.11417 0.27989 0.02394 0.16967 16 1PZ 0.07529 0.12490 -0.07044 0.24705 0.07112 17 5 H 1S 0.08439 -0.01877 0.02543 0.19948 -0.10405 18 6 H 1S -0.08440 -0.01875 0.02543 -0.19946 -0.10404 19 7 C 1S 0.19175 0.03205 0.03618 -0.03519 -0.06865 20 1PX 0.17342 -0.05614 0.03752 0.02208 -0.08310 21 1PY 0.11850 0.01993 -0.06592 -0.00342 0.37828 22 1PZ -0.25291 -0.04603 -0.06034 0.03280 -0.18574 23 8 H 1S 0.31456 0.03736 0.01934 -0.02165 0.23007 24 9 C 1S -0.19176 0.03207 0.03618 0.03519 -0.06865 25 1PX -0.17353 -0.05612 0.03752 -0.02208 -0.08308 26 1PY 0.11841 -0.01994 0.06592 -0.00345 -0.37827 27 1PZ 0.25298 -0.04606 -0.06034 -0.03283 -0.18574 28 10 H 1S -0.31459 0.03738 0.01934 0.02167 0.23006 29 11 H 1S 0.09273 -0.02011 0.03738 -0.26624 0.01286 30 12 H 1S -0.09274 -0.02009 0.03740 0.26623 0.01285 31 13 C 1S -0.07158 -0.02977 -0.00610 0.03422 -0.00923 32 1PX 0.03926 0.37889 0.19593 0.19721 -0.07125 33 1PY 0.02614 -0.00862 -0.26774 0.01278 -0.07345 34 1PZ -0.10049 0.20944 -0.22519 -0.13322 0.00886 35 14 H 1S -0.08451 -0.18896 -0.10312 -0.14745 0.06238 36 15 H 1S -0.07030 0.26064 0.04168 0.04025 -0.01846 37 16 C 1S 0.07157 -0.02979 -0.00610 -0.03422 -0.00923 38 1PX -0.03923 0.37890 0.19592 -0.19722 -0.07122 39 1PY 0.02613 0.00860 0.26777 0.01273 0.07345 40 1PZ 0.10048 0.20942 -0.22516 0.13320 0.00886 41 17 H 1S 0.08450 -0.18897 -0.10312 0.14744 0.06236 42 18 H 1S 0.07030 0.26063 0.04169 -0.04028 -0.01845 43 19 O 1S 0.08267 -0.00316 0.04432 -0.01776 -0.12838 44 1PX 0.27875 0.12075 -0.04545 -0.06777 -0.01419 45 1PY -0.12350 -0.01067 -0.06047 0.07612 0.29016 46 1PZ -0.16024 0.06727 0.07990 -0.10098 -0.06306 47 20 O 1S -0.08272 -0.00315 0.04432 0.01775 -0.12837 48 1PX -0.27862 0.12077 -0.04545 0.06775 -0.01421 49 1PY -0.12350 0.01068 0.06046 0.07608 -0.29015 50 1PZ 0.16014 0.06726 0.07991 0.10099 -0.06312 51 21 C 1S 0.00003 0.04234 -0.00935 0.00000 0.06157 52 1PX -0.00005 0.16960 0.03563 0.00002 0.35317 53 1PY 0.33311 -0.00003 0.00000 -0.03266 0.00000 54 1PZ 0.00008 0.31599 0.06648 -0.00001 -0.10021 55 22 H 1S 0.00003 -0.16536 -0.04647 -0.00001 -0.20863 56 23 H 1S 0.00006 0.24244 0.03331 0.00000 0.00030 21 22 23 24 25 O O O O O Eigenvalues -- -0.49231 -0.48981 -0.47426 -0.46324 -0.43306 1 1 C 1S -0.04983 -0.01917 0.03626 0.03284 -0.03488 2 1PX 0.14913 0.00551 -0.09587 0.12828 -0.11420 3 1PY 0.27625 -0.00583 -0.00189 0.13895 -0.00587 4 1PZ -0.14275 0.02205 0.01913 0.20982 0.11043 5 2 C 1S 0.01073 -0.00473 0.01377 0.01673 -0.03819 6 1PX -0.03078 0.05486 -0.08399 0.21092 0.15269 7 1PY -0.07752 0.05146 -0.21801 -0.03124 0.11170 8 1PZ 0.09083 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0.14231 0.27501 18 6 H 1S 0.06353 0.33005 -0.35419 -0.14231 -0.27500 19 7 C 1S -0.00292 -0.01427 0.00689 -0.00474 0.00406 20 1PX -0.00101 -0.00287 0.01418 0.01213 -0.00098 21 1PY -0.00078 -0.01271 0.02186 0.00370 -0.01157 22 1PZ -0.00155 0.00164 -0.00438 -0.00307 0.00903 23 8 H 1S -0.00176 0.01984 -0.02895 -0.00349 0.00982 24 9 C 1S 0.00291 -0.01427 -0.00690 0.00474 -0.00406 25 1PX 0.00101 -0.00287 -0.01419 -0.01213 0.00098 26 1PY -0.00077 0.01271 0.02186 0.00371 -0.01157 27 1PZ 0.00156 0.00164 0.00439 0.00307 -0.00903 28 10 H 1S 0.00178 0.01984 0.02896 0.00350 -0.00982 29 11 H 1S -0.10294 -0.30088 -0.29262 -0.01181 0.25914 30 12 H 1S 0.10289 -0.30092 0.29260 0.01179 -0.25914 31 13 C 1S -0.07006 -0.17835 -0.07982 0.34689 -0.20270 32 1PX -0.43289 0.02847 0.05013 -0.12564 -0.04766 33 1PY 0.01645 0.11688 0.09682 -0.06355 -0.05398 34 1PZ -0.14260 -0.10109 0.01059 0.21317 -0.00591 35 14 H 1S -0.28219 0.19463 0.11924 -0.37970 0.07822 36 15 H 1S 0.40618 0.17557 0.04274 -0.27857 0.13860 37 16 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4.258251 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857456 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862204 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258254 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857457 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862204 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425824 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425830 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791319 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871843 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876219 Mulliken charges: 1 1 C -0.201377 2 C -0.080802 3 C -0.080822 4 C -0.201360 5 H 0.142134 6 H 0.142132 7 C 0.006905 8 H 0.176751 9 C 0.006900 10 H 0.176755 11 H 0.129822 12 H 0.129822 13 C -0.258251 14 H 0.142544 15 H 0.137796 16 C -0.258254 17 H 0.142543 18 H 0.137796 19 O -0.425824 20 O -0.425830 21 C 0.208681 22 H 0.128157 23 H 0.123781 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059243 2 C 0.049020 3 C 0.049000 4 C -0.059227 7 C 0.183656 9 C 0.183655 13 C 0.022090 16 C 0.022084 19 O -0.425824 20 O -0.425830 21 C 0.460619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0678 Y= -0.0001 Z= 0.2348 Tot= 0.2444 N-N= 3.833619783094D+02 E-N=-6.904578530514D+02 KE=-3.754899704442D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169899 -1.024686 2 O -1.083886 -1.115497 3 O -1.061955 -0.869011 4 O -0.971858 -0.974416 5 O -0.947496 -0.964116 6 O -0.943818 -0.982713 7 O -0.870947 -0.804202 8 O -0.805741 -0.745573 9 O -0.783584 -0.807164 10 O -0.764679 -0.793701 11 O -0.657740 -0.622417 12 O -0.646370 -0.619381 13 O -0.624524 -0.617286 14 O -0.599628 -0.643695 15 O -0.572007 -0.472056 16 O -0.570923 -0.540388 17 O -0.558007 -0.580354 18 O -0.524324 -0.499592 19 O -0.503389 -0.527389 20 O -0.500864 -0.465159 21 O -0.492314 -0.516466 22 O -0.489807 -0.350444 23 O -0.474258 -0.404802 24 O -0.463242 -0.468001 25 O -0.433060 -0.424577 26 O -0.424109 -0.433316 27 O -0.422744 -0.444423 28 O -0.392720 -0.386273 29 O -0.308195 -0.376311 30 O -0.301897 -0.301088 31 V 0.011601 -0.282775 32 V 0.014577 -0.299759 33 V 0.058977 -0.187661 34 V 0.079001 -0.152299 35 V 0.086243 -0.259063 36 V 0.109593 -0.133737 37 V 0.150529 -0.219135 38 V 0.153201 -0.229130 39 V 0.158995 -0.146446 40 V 0.166130 -0.166963 41 V 0.177832 -0.273431 42 V 0.179295 -0.222142 43 V 0.184519 -0.186226 44 V 0.185227 -0.246041 45 V 0.194132 -0.229551 46 V 0.202625 -0.265668 47 V 0.207600 -0.260454 48 V 0.208744 -0.242835 49 V 0.213922 -0.269467 50 V 0.217960 -0.266528 51 V 0.223406 -0.252214 52 V 0.230723 -0.264173 53 V 0.234484 -0.249922 54 V 0.237108 -0.260406 55 V 0.239252 -0.215187 56 V 0.239902 -0.249478 Total kinetic energy from orbitals=-3.754899704442D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RPM6|ZDO|C9H12O2|QL2415|15-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.4517610345, 1.1042764031,0.0084624217|C,-2.3885324003,1.7407554321,0.8154919209|C, -2.3749800462,-0.9686360255,0.7800745461|C,-1.4447379439,-0.3019365122 ,-0.0099277705|H,-0.8559817622,1.6617669711,-0.7072379548|H,-0.8435273 98,-0.8345411343,-0.7398973877|C,-4.1019063295,1.0923473875,-0.2993407 703|H,-3.8412455556,1.8195655321,-1.0446318183|C,-4.0949326344,-0.3083 707088,-0.3176648746|H,-3.827073045,-1.0132550412,-1.0816223637|H,-2.5 285208267,-2.0419436654,0.6723036888|H,-2.5527745227,2.8149357009,0.73 58500968|C,-2.7759709151,-0.4037466013,2.1188942753|H,-3.7670161146,-0 .802466094,2.4152604595|H,-2.0594805556,-0.7818976193,2.8778615873|C,- 2.7836457849,1.1370686053,2.1390468712|H,-3.7785531779,1.5180095765,2. 4456716031|H,-2.0708111957,1.5023558342,2.9076964838|O,-5.1659440171,- 0.7886243608,0.4678891671|O,-5.1775546032,1.5411981895,0.498360828|C,- 5.8386450285,0.3657154776,1.0374154437|H,-6.8787599087,0.3651404666,0. 6850243243|H,-5.7013606898,0.3521565061,2.1262792223||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.005433|RMSD=9.813e-009|RMSF=6.138e-006|Dipole =-0.0271713,-0.001363,0.0922444|PG=C01 [X(C9H12O2)]||@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 16:57:03 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\exo_bb_ts_pm6_4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4517610345,1.1042764031,0.0084624217 C,0,-2.3885324003,1.7407554321,0.8154919209 C,0,-2.3749800462,-0.9686360255,0.7800745461 C,0,-1.4447379439,-0.3019365122,-0.0099277705 H,0,-0.8559817622,1.6617669711,-0.7072379548 H,0,-0.843527398,-0.8345411343,-0.7398973877 C,0,-4.1019063295,1.0923473875,-0.2993407703 H,0,-3.8412455556,1.8195655321,-1.0446318183 C,0,-4.0949326344,-0.3083707088,-0.3176648746 H,0,-3.827073045,-1.0132550412,-1.0816223637 H,0,-2.5285208267,-2.0419436654,0.6723036888 H,0,-2.5527745227,2.8149357009,0.7358500968 C,0,-2.7759709151,-0.4037466013,2.1188942753 H,0,-3.7670161146,-0.802466094,2.4152604595 H,0,-2.0594805556,-0.7818976193,2.8778615873 C,0,-2.7836457849,1.1370686053,2.1390468712 H,0,-3.7785531779,1.5180095765,2.4456716031 H,0,-2.0708111957,1.5023558342,2.9076964838 O,0,-5.1659440171,-0.7886243608,0.4678891671 O,0,-5.1775546032,1.5411981895,0.498360828 C,0,-5.8386450285,0.3657154776,1.0374154437 H,0,-6.8787599087,0.3651404666,0.6850243243 H,0,-5.7013606898,0.3521565061,2.1262792223 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4064 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1445 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.3615 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.1446 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.3615 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0853 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0734 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.4009 calculate D2E/DX2 analytically ! ! R16 R(7,20) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(8,12) 2.4127 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0734 calculate D2E/DX2 analytically ! ! R19 R(9,19) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9427 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.155 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1482 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.6312 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 88.4269 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 120.6861 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 120.1858 calculate D2E/DX2 analytically ! ! A8 A(7,2,12) 98.0277 calculate D2E/DX2 analytically ! ! A9 A(7,2,16) 97.2351 calculate D2E/DX2 analytically ! ! A10 A(8,2,16) 122.938 calculate D2E/DX2 analytically ! ! A11 A(12,2,16) 114.8019 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 95.6295 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 88.4261 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 120.6856 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 120.1869 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 98.0267 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 97.2328 calculate D2E/DX2 analytically ! ! A18 A(10,3,11) 79.4413 calculate D2E/DX2 analytically ! ! A19 A(10,3,13) 122.9356 calculate D2E/DX2 analytically ! ! A20 A(11,3,13) 114.8033 calculate D2E/DX2 analytically ! ! A21 A(1,4,3) 117.9432 calculate D2E/DX2 analytically ! ! A22 A(1,4,6) 120.148 calculate D2E/DX2 analytically ! ! A23 A(3,4,6) 121.1546 calculate D2E/DX2 analytically ! ! A24 A(2,7,9) 107.7672 calculate D2E/DX2 analytically ! ! A25 A(2,7,20) 102.6372 calculate D2E/DX2 analytically ! ! A26 A(8,7,9) 131.8448 calculate D2E/DX2 analytically ! ! A27 A(8,7,20) 111.2094 calculate D2E/DX2 analytically ! ! A28 A(9,7,20) 109.2048 calculate D2E/DX2 analytically ! ! A29 A(7,8,12) 84.0765 calculate D2E/DX2 analytically ! ! A30 A(3,9,7) 107.7668 calculate D2E/DX2 analytically ! ! A31 A(3,9,19) 102.6371 calculate D2E/DX2 analytically ! ! A32 A(7,9,10) 131.8479 calculate D2E/DX2 analytically ! ! A33 A(7,9,19) 109.205 calculate D2E/DX2 analytically ! ! A34 A(10,9,19) 111.2096 calculate D2E/DX2 analytically ! ! A35 A(3,13,14) 109.9048 calculate D2E/DX2 analytically ! ! A36 A(3,13,15) 107.9309 calculate D2E/DX2 analytically ! ! A37 A(3,13,16) 112.8078 calculate D2E/DX2 analytically ! ! A38 A(14,13,15) 105.7649 calculate D2E/DX2 analytically ! ! A39 A(14,13,16) 110.59 calculate D2E/DX2 analytically ! ! A40 A(15,13,16) 109.5651 calculate D2E/DX2 analytically ! ! A41 A(2,16,13) 112.8081 calculate D2E/DX2 analytically ! ! A42 A(2,16,17) 109.9055 calculate D2E/DX2 analytically ! ! A43 A(2,16,18) 107.9301 calculate D2E/DX2 analytically ! ! A44 A(13,16,17) 110.5901 calculate D2E/DX2 analytically ! ! A45 A(13,16,18) 109.5649 calculate D2E/DX2 analytically ! ! A46 A(17,16,18) 105.7649 calculate D2E/DX2 analytically ! ! A47 A(9,19,21) 107.402 calculate D2E/DX2 analytically ! ! A48 A(7,20,21) 107.402 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 106.6725 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 108.206 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 108.7399 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 108.2061 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 108.7401 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 115.8998 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4606 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -92.5315 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -169.269 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 35.2962 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 103.6037 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 77.5328 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) 0.7954 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -154.6395 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.0012 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 170.1671 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -170.1695 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -0.0011 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 58.2624 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,20) 173.4663 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.6111 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.4072 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,9) -63.1917 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,20) 52.0121 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,13) -33.6247 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) -157.5441 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,18) 87.5664 calculate D2E/DX2 analytically ! ! D22 D(7,2,16,13) 67.2274 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,17) -56.692 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,18) -171.5815 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,13) 76.192 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,17) -47.7274 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,18) -162.6169 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,13) 169.5691 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,17) 45.6497 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,18) -69.2398 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 66.4599 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) -103.6045 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,1) 92.5313 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,6) -77.5331 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,1) 169.2658 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,6) -0.7985 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -35.2934 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,6) 154.6422 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,7) -58.2616 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,19) -173.4655 calculate D2E/DX2 analytically ! ! D41 D(11,3,9,7) 179.613 calculate D2E/DX2 analytically ! ! D42 D(11,3,9,19) 64.4092 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,7) 63.1929 calculate D2E/DX2 analytically ! ! D44 D(13,3,9,19) -52.0109 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,14) 157.5389 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,15) -87.5714 calculate D2E/DX2 analytically ! ! D47 D(4,3,13,16) 33.6202 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,14) 56.6899 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,15) 171.5796 calculate D2E/DX2 analytically ! ! D50 D(9,3,13,16) -67.2287 calculate D2E/DX2 analytically ! ! D51 D(10,3,13,14) 47.7243 calculate D2E/DX2 analytically ! ! D52 D(10,3,13,15) 162.614 calculate D2E/DX2 analytically ! ! D53 D(10,3,13,16) -76.1943 calculate D2E/DX2 analytically ! ! D54 D(11,3,13,14) -45.6498 calculate D2E/DX2 analytically ! ! D55 D(11,3,13,15) 69.2399 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,16) -169.5684 calculate D2E/DX2 analytically ! ! D57 D(9,7,8,12) -131.2292 calculate D2E/DX2 analytically ! ! D58 D(12,7,8,2) 19.1466 calculate D2E/DX2 analytically ! ! D59 D(20,7,8,12) 83.5694 calculate D2E/DX2 analytically ! ! D60 D(2,7,9,3) -0.0003 calculate D2E/DX2 analytically ! ! D61 D(2,7,9,10) -103.4977 calculate D2E/DX2 analytically ! ! D62 D(2,7,9,19) 110.7861 calculate D2E/DX2 analytically ! ! D63 D(8,7,9,3) 103.5037 calculate D2E/DX2 analytically ! ! D64 D(8,7,9,10) 0.0063 calculate D2E/DX2 analytically ! ! D65 D(8,7,9,19) -145.7099 calculate D2E/DX2 analytically ! ! D66 D(20,7,9,3) -110.787 calculate D2E/DX2 analytically ! ! D67 D(20,7,9,10) 145.7156 calculate D2E/DX2 analytically ! ! D68 D(20,7,9,19) -0.0005 calculate D2E/DX2 analytically ! ! D69 D(2,7,20,21) -112.08 calculate D2E/DX2 analytically ! ! D70 D(8,7,20,21) 155.3217 calculate D2E/DX2 analytically ! ! D71 D(9,7,20,21) 2.0779 calculate D2E/DX2 analytically ! ! D72 D(3,9,19,21) 112.0804 calculate D2E/DX2 analytically ! ! D73 D(7,9,19,21) -2.0771 calculate D2E/DX2 analytically ! ! D74 D(10,9,19,21) -155.3273 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,2) 0.0025 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,17) 123.5436 calculate D2E/DX2 analytically ! ! D77 D(3,13,16,18) -120.255 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,2) -123.5376 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,17) 0.0036 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,18) 116.2049 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,2) 120.2609 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,17) -116.1979 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,18) 0.0034 calculate D2E/DX2 analytically ! ! D84 D(9,19,21,20) 3.2865 calculate D2E/DX2 analytically ! ! D85 D(9,19,21,22) 119.5077 calculate D2E/DX2 analytically ! ! D86 D(9,19,21,23) -113.827 calculate D2E/DX2 analytically ! ! D87 D(7,20,21,19) -3.2868 calculate D2E/DX2 analytically ! ! D88 D(7,20,21,22) -119.5079 calculate D2E/DX2 analytically ! ! D89 D(7,20,21,23) 113.8265 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 -1.451761 1.104276 0.008462 2 6 0 -2.388532 1.740755 0.815492 3 6 0 -2.374980 -0.968636 0.780075 4 6 0 -1.444738 -0.301937 -0.009928 5 1 0 -0.855982 1.661767 -0.707238 6 1 0 -0.843527 -0.834541 -0.739897 7 6 0 -4.101906 1.092347 -0.299341 8 1 0 -3.841246 1.819566 -1.044632 9 6 0 -4.094933 -0.308371 -0.317665 10 1 0 -3.827073 -1.013255 -1.081622 11 1 0 -2.528521 -2.041944 0.672304 12 1 0 -2.552775 2.814936 0.735850 13 6 0 -2.775971 -0.403747 2.118894 14 1 0 -3.767016 -0.802466 2.415260 15 1 0 -2.059481 -0.781898 2.877862 16 6 0 -2.783646 1.137069 2.139047 17 1 0 -3.778553 1.518010 2.445672 18 1 0 -2.070811 1.502356 2.907696 19 8 0 -5.165944 -0.788624 0.467889 20 8 0 -5.177555 1.541198 0.498361 21 6 0 -5.838645 0.365715 1.037415 22 1 0 -6.878760 0.365140 0.685024 23 1 0 -5.701361 0.352157 2.126279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390663 0.000000 3 C 2.396807 2.709657 0.000000 4 C 1.406351 2.396801 1.390663 0.000000 5 H 1.085346 2.161864 3.382081 2.165411 0.000000 6 H 2.165411 3.382075 2.161861 1.085347 2.496553 7 C 2.667987 2.144513 2.897424 3.014686 3.320639 8 H 2.707449 2.361493 3.640543 3.363723 3.008411 9 C 3.014679 2.897372 2.144579 2.668010 3.811038 10 H 3.363678 3.640469 2.361457 2.707402 4.015382 11 H 3.390988 3.787996 1.089577 2.160474 4.291619 12 H 2.160481 1.089579 3.788005 3.390991 2.508268 13 C 2.912317 2.539263 1.507426 2.512853 3.992459 14 H 3.845614 3.305670 2.153883 3.394855 4.929154 15 H 3.487180 3.274969 2.129583 2.991254 4.502538 16 C 2.512843 1.507432 2.539253 2.912302 3.477432 17 H 3.394868 2.153894 3.305698 3.845629 4.301503 18 H 2.991195 2.129578 3.274919 3.487115 3.816932 19 O 4.193960 3.772613 2.814133 3.783193 5.095205 20 O 3.783178 2.814079 3.772672 4.193975 4.488206 21 C 4.566067 3.720653 3.720711 4.566082 5.436037 22 H 5.518729 4.698030 4.698088 5.518745 6.316129 23 H 4.807279 3.823768 3.823816 4.807292 5.763818 6 7 8 9 10 6 H 0.000000 7 C 3.811040 0.000000 8 H 4.015403 1.073429 0.000000 9 C 3.320658 1.400855 2.262952 0.000000 10 H 3.008365 2.262976 2.833098 1.073425 0.000000 11 H 2.508253 3.639150 4.425197 2.537510 2.412612 12 H 4.291624 2.537467 2.412682 3.639119 4.425165 13 C 3.477443 3.137557 4.010714 2.772287 3.423393 14 H 4.301492 3.327391 4.341822 2.796523 3.503745 15 H 3.817001 4.216505 5.032718 3.818204 4.342283 16 C 3.992446 2.772282 3.423467 3.137547 4.010654 17 H 4.929170 2.796576 3.503867 3.327430 4.341827 18 H 4.502472 3.818186 4.342345 4.216486 5.032635 19 O 4.488223 2.293223 3.293205 1.412375 2.060102 20 O 5.095215 1.412379 2.060106 2.293223 3.293232 21 C 5.436052 2.308933 3.230821 2.308932 3.230836 22 H 6.316144 3.034587 3.785968 3.034584 3.786002 23 H 5.763832 2.998294 3.958282 2.998295 3.958274 11 12 13 14 15 11 H 0.000000 12 H 4.857356 0.000000 13 C 2.199442 3.510348 0.000000 14 H 2.471452 4.168980 1.108594 0.000000 15 H 2.583060 4.215301 1.110130 1.769209 0.000000 16 C 3.510348 2.199432 1.540966 2.192055 2.180067 17 H 4.169014 2.471445 2.192054 2.320704 2.903717 18 H 4.215274 2.583035 2.180066 2.903758 2.284476 19 O 2.927216 4.459384 2.930174 2.397800 3.931683 20 O 4.459433 2.927162 3.489490 3.340192 4.558638 21 C 4.109386 4.109327 3.337910 2.748591 4.357332 22 H 4.971800 4.971743 4.413621 3.746995 5.417535 23 H 4.232337 4.232277 3.021481 2.271201 3.887704 16 17 18 19 20 16 C 0.000000 17 H 1.108592 0.000000 18 H 1.110131 1.769207 0.000000 19 O 3.489471 3.340215 4.558629 0.000000 20 O 2.930183 2.397866 3.931700 2.330051 0.000000 21 C 3.337903 2.748626 4.357347 1.452373 1.452370 22 H 4.413617 3.747035 5.417555 2.076550 2.076549 23 H 3.021475 2.271214 3.887732 2.082861 2.082861 21 22 23 21 C 0.000000 22 H 1.098189 0.000000 23 H 1.097568 1.861089 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023493 0.703228 -0.702530 2 6 0 1.094179 1.354827 0.101048 3 6 0 1.094256 -1.354830 0.100962 4 6 0 2.023522 -0.703123 -0.702582 5 1 0 2.618167 1.248369 -1.428587 6 1 0 2.618205 -1.248183 -1.428694 7 6 0 -0.628285 0.700466 -0.996159 8 1 0 -0.368047 1.416599 -1.752253 9 6 0 -0.628278 -0.700389 -0.996217 10 1 0 -0.367964 -1.416499 -1.752303 11 1 0 0.934880 -2.428675 0.008036 12 1 0 0.934783 2.428681 0.008246 13 6 0 0.703198 -0.770544 1.434385 14 1 0 -0.288193 -1.160432 1.741162 15 1 0 1.421870 -1.142325 2.194436 16 6 0 0.703187 0.770422 1.434444 17 1 0 -0.288188 1.160271 1.741313 18 1 0 1.421900 1.142151 2.194483 19 8 0 -1.697420 -1.165027 -0.198813 20 8 0 -1.697443 1.165024 -0.198724 21 6 0 -2.361400 -0.000028 0.359125 22 1 0 -3.403373 -0.000026 0.012266 23 1 0 -2.218369 -0.000071 1.447333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000506 1.0977492 1.0231268 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.823847838728 1.328908619956 -1.327588685288 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.067698638622 2.560251593411 0.190953210975 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.067843914896 -2.560257721497 0.190790879534 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.823902796432 -1.328709043863 -1.327688075150 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 4.947618336673 2.359076369739 -2.699638944187 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.947691159204 -2.358724702508 -2.699840150850 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -1.187287361818 1.323688630575 -1.882467596636 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -0.695508348118 2.676983940763 -3.311278700334 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 -1.187274160323 -1.323544248657 -1.882577286403 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.695350821971 -2.676794477750 -3.311372297898 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 1.766667621920 -4.589530337737 0.015185257209 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.766484069137 4.589541493346 0.015583375691 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 1.328851963113 -1.456117703489 2.710594579463 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -0.544605504213 -2.192898943980 3.290319031196 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 2.686945150643 -2.158681804457 4.146882880893 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 1.328830445850 1.455886209675 2.710707246570 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -0.544596983847 2.192595318836 3.290604192016 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 2.687002271441 2.158352915081 4.146971474515 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.207658633516 -2.201582343530 -0.375702865741 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.207701822856 2.201575424234 -0.375533397698 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.462399307527 -0.000053400136 0.678647637628 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -6.431442897835 -0.000048518754 0.023179348476 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -4.192109009885 -0.000133514050 2.735063176618 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3619783094 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\ql2415\Desktop\computational\Ex2\exo_bb_ts_pm6_4.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) = -0.543300604977E-02 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.05D-06 Max=8.52D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.23D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.73D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=2.09D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55801 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48981 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 1 1 C 1S 0.05035 0.35474 0.01501 0.14087 0.38465 2 1PX -0.02395 -0.08928 -0.00891 -0.01439 0.01172 3 1PY -0.00885 -0.06370 0.01132 -0.03194 -0.09504 4 1PZ 0.01353 0.07422 0.00400 -0.03793 -0.02306 5 2 C 1S 0.07566 0.34945 0.04556 -0.01412 0.04374 6 1PX -0.01825 0.03886 -0.01517 0.02023 0.12740 7 1PY -0.02592 -0.10882 0.00250 0.00168 -0.03213 8 1PZ 0.00111 0.00650 -0.00276 -0.13296 -0.13714 9 3 C 1S 0.07566 0.34945 -0.04556 -0.01414 0.04378 10 1PX -0.01825 0.03885 0.01516 0.02023 0.12740 11 1PY 0.02592 0.10882 0.00250 -0.00167 0.03214 12 1PZ 0.00111 0.00651 0.00276 -0.13296 -0.13715 13 4 C 1S 0.05035 0.35474 -0.01501 0.14087 0.38467 14 1PX -0.02395 -0.08928 0.00891 -0.01439 0.01171 15 1PY 0.00885 0.06369 0.01132 0.03195 0.09503 16 1PZ 0.01353 0.07422 -0.00400 -0.03793 -0.02305 17 5 H 1S 0.01264 0.10626 0.00633 0.06572 0.16453 18 6 H 1S 0.01264 0.10626 -0.00633 0.06572 0.16454 19 7 C 1S 0.29181 0.07909 0.15746 0.36398 -0.22058 20 1PX -0.13049 0.09776 -0.11556 0.00271 0.01709 21 1PY -0.07006 -0.01764 0.11103 -0.07828 0.04171 22 1PZ 0.10477 -0.00691 0.08466 -0.04913 0.00418 23 8 H 1S 0.07241 0.05048 0.06543 0.16182 -0.08340 24 9 C 1S 0.29181 0.07908 -0.15746 0.36398 -0.22057 25 1PX -0.13049 0.09776 0.11556 0.00271 0.01709 26 1PY 0.07005 0.01764 0.11104 0.07829 -0.04171 27 1PZ 0.10478 -0.00691 -0.08465 -0.04912 0.00417 28 10 H 1S 0.07241 0.05048 -0.06543 0.16181 -0.08339 29 11 H 1S 0.02718 0.11187 -0.02570 0.00010 -0.00055 30 12 H 1S 0.02718 0.11187 0.02570 0.00010 -0.00057 31 13 C 1S 0.08107 0.32371 -0.02501 -0.30786 -0.28370 32 1PX -0.01142 0.03523 0.00482 0.00651 0.03093 33 1PY 0.01308 0.04999 0.01502 -0.05624 -0.05013 34 1PZ -0.02365 -0.07932 0.01047 -0.03812 -0.04065 35 14 H 1S 0.04718 0.11258 -0.02051 -0.14375 -0.13430 36 15 H 1S 0.02515 0.12583 -0.00897 -0.14067 -0.12413 37 16 C 1S 0.08107 0.32371 0.02500 -0.30785 -0.28372 38 1PX -0.01142 0.03523 -0.00482 0.00651 0.03093 39 1PY -0.01308 -0.04998 0.01502 0.05625 0.05013 40 1PZ -0.02366 -0.07933 -0.01047 -0.03812 -0.04064 41 17 H 1S 0.04718 0.11258 0.02050 -0.14375 -0.13431 42 18 H 1S 0.02515 0.12583 0.00897 -0.14067 -0.12413 43 19 O 1S 0.47132 -0.14688 -0.62424 -0.04708 0.05201 44 1PX 0.05742 0.03527 -0.05468 0.16518 -0.14867 45 1PY 0.21080 -0.05205 -0.08858 -0.04778 0.05372 46 1PZ -0.03218 -0.00507 0.03462 -0.15669 0.10291 47 20 O 1S 0.47131 -0.14687 0.62425 -0.04708 0.05201 48 1PX 0.05743 0.03527 0.05468 0.16518 -0.14868 49 1PY -0.21080 0.05205 -0.08858 0.04780 -0.05373 50 1PZ -0.03220 -0.00507 -0.03462 -0.15668 0.10291 51 21 C 1S 0.33187 -0.11905 0.00001 -0.34963 0.29615 52 1PX 0.15155 -0.02324 0.00000 0.02438 -0.03453 53 1PY 0.00000 0.00000 0.25060 0.00000 0.00000 54 1PZ -0.11792 0.04121 0.00001 -0.04427 0.00185 55 22 H 1S 0.10120 -0.04736 0.00000 -0.15744 0.14578 56 23 H 1S 0.10830 -0.02761 0.00000 -0.18249 0.12001 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 1 1 C 1S 0.23772 -0.07764 -0.00973 0.29742 -0.19335 2 1PX -0.07875 -0.02541 0.00871 -0.01659 -0.17510 3 1PY 0.16943 0.01738 -0.00561 0.19921 0.22350 4 1PZ 0.06392 -0.01098 0.02738 -0.01128 0.15041 5 2 C 1S 0.45395 -0.02355 0.05755 0.06512 0.36561 6 1PX 0.03382 -0.04073 0.02488 0.17616 -0.02622 7 1PY 0.01883 -0.00080 -0.00322 -0.00863 0.13715 8 1PZ 0.00206 -0.01771 0.11099 -0.23803 -0.01591 9 3 C 1S -0.45395 -0.02355 -0.05756 -0.06513 0.36561 10 1PX -0.03380 -0.04073 -0.02488 -0.17616 -0.02623 11 1PY 0.01883 0.00080 -0.00321 -0.00865 -0.13715 12 1PZ -0.00206 -0.01771 -0.11099 0.23803 -0.01592 13 4 C 1S -0.23770 -0.07764 0.00973 -0.29741 -0.19336 14 1PX 0.07874 -0.02541 -0.00871 0.01659 -0.17509 15 1PY 0.16944 -0.01739 -0.00561 0.19922 -0.22351 16 1PZ -0.06391 -0.01098 -0.02738 0.01129 0.15040 17 5 H 1S 0.10908 -0.03511 -0.01378 0.19244 -0.13855 18 6 H 1S -0.10907 -0.03511 0.01378 -0.19244 -0.13855 19 7 C 1S 0.08249 0.26144 -0.33697 -0.09353 -0.04195 20 1PX 0.05058 0.11500 0.02723 0.02450 0.06283 21 1PY 0.05901 -0.21537 -0.22901 -0.06337 0.08144 22 1PZ 0.00119 -0.11224 0.03617 -0.00896 0.03021 23 8 H 1S 0.07184 0.10569 -0.25181 -0.05401 0.01553 24 9 C 1S -0.08252 0.26144 0.33698 0.09353 -0.04194 25 1PX -0.05057 0.11500 -0.02721 -0.02450 0.06283 26 1PY 0.05901 0.21538 -0.22901 -0.06337 -0.08145 27 1PZ -0.00118 -0.11222 -0.03619 0.00896 0.03020 28 10 H 1S -0.07185 0.10568 0.25181 0.05401 0.01554 29 11 H 1S -0.21778 -0.00843 -0.01280 -0.01916 0.25249 30 12 H 1S 0.21778 -0.00843 0.01280 0.01915 0.25249 31 13 C 1S -0.23453 -0.02638 -0.17093 0.31604 -0.15475 32 1PX -0.02802 -0.02642 -0.01191 -0.02754 0.03889 33 1PY 0.13935 -0.00032 0.09395 -0.17133 -0.15152 34 1PZ 0.07891 -0.00225 -0.00724 0.03226 -0.19136 35 14 H 1S -0.10599 0.00700 -0.09155 0.19324 -0.08797 36 15 H 1S -0.11100 -0.02196 -0.10080 0.17611 -0.10277 37 16 C 1S 0.23451 -0.02639 0.17093 -0.31604 -0.15476 38 1PX 0.02801 -0.02642 0.01191 0.02754 0.03888 39 1PY 0.13936 0.00032 0.09394 -0.17133 0.15153 40 1PZ -0.07890 -0.00225 0.00725 -0.03227 -0.19135 41 17 H 1S 0.10598 0.00699 0.09155 -0.19324 -0.08798 42 18 H 1S 0.11100 -0.02197 0.10080 -0.17611 -0.10277 43 19 O 1S 0.09093 -0.37412 -0.10979 -0.04679 0.03743 44 1PX -0.05511 -0.09073 0.28289 0.11636 -0.01520 45 1PY 0.02226 0.16765 -0.06252 -0.02358 -0.03605 46 1PZ 0.02398 0.07011 -0.24511 -0.06971 0.03433 47 20 O 1S -0.09093 -0.37413 0.10978 0.04680 0.03743 48 1PX 0.05510 -0.09073 -0.28289 -0.11636 -0.01521 49 1PY 0.02226 -0.16766 -0.06254 -0.02359 0.03605 50 1PZ -0.02397 0.07009 0.24510 0.06971 0.03434 51 21 C 1S 0.00002 0.43116 0.00001 0.00000 0.04222 52 1PX 0.00000 -0.09795 0.00000 0.00000 -0.02503 53 1PY -0.06683 -0.00001 0.27617 0.10145 0.00000 54 1PZ 0.00000 0.08086 0.00001 0.00000 0.01772 55 22 H 1S 0.00001 0.23011 0.00000 0.00000 0.03095 56 23 H 1S 0.00001 0.23109 0.00000 0.00000 0.02117 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 1 1 C 1S -0.01425 0.02937 -0.03588 -0.23071 0.01928 2 1PX -0.06882 0.07038 -0.19175 -0.12890 0.05212 3 1PY -0.06254 0.03265 -0.19571 -0.13118 -0.06936 4 1PZ 0.11711 -0.16556 0.15872 0.10409 0.04307 5 2 C 1S 0.02670 -0.01464 -0.05582 0.22116 0.00935 6 1PX 0.01838 -0.11315 -0.03104 -0.13855 -0.00524 7 1PY -0.12924 0.12156 -0.29057 0.17466 -0.02453 8 1PZ 0.03990 -0.06274 -0.01508 -0.00379 0.08082 9 3 C 1S 0.02670 -0.01466 -0.05583 -0.22116 0.00932 10 1PX 0.01838 -0.11313 -0.03104 0.13854 -0.00524 11 1PY 0.12924 -0.12156 0.29058 0.17466 0.02455 12 1PZ 0.03991 -0.06276 -0.01506 0.00381 0.08081 13 4 C 1S -0.01425 0.02938 -0.03586 0.23071 0.01929 14 1PX -0.06882 0.07038 -0.19175 0.12891 0.05212 15 1PY 0.06253 -0.03264 0.19568 -0.13117 0.06936 16 1PZ 0.11712 -0.16557 0.15873 -0.10411 0.04305 17 5 H 1S -0.10086 0.11985 -0.21944 -0.25446 -0.01384 18 6 H 1S -0.10086 0.11986 -0.21942 0.25447 -0.01382 19 7 C 1S -0.07136 0.01611 0.04089 0.03967 -0.02168 20 1PX -0.05317 0.09261 0.14226 0.10806 -0.25474 21 1PY -0.25473 0.06643 0.09475 0.02868 0.18045 22 1PZ 0.25140 0.13367 -0.03153 -0.05791 0.20296 23 8 H 1S -0.26672 0.00221 0.09416 0.08637 -0.07222 24 9 C 1S -0.07135 0.01611 0.04089 -0.03967 -0.02161 25 1PX -0.05318 0.09262 0.14227 -0.10807 -0.25467 26 1PY 0.25471 -0.06644 -0.09475 0.02867 -0.18051 27 1PZ 0.25142 0.13365 -0.03154 0.05791 0.20285 28 10 H 1S -0.26672 0.00223 0.09417 -0.08638 -0.07210 29 11 H 1S -0.07857 0.08652 -0.20887 -0.24495 -0.01436 30 12 H 1S -0.07857 0.08653 -0.20886 0.24496 -0.01432 31 13 C 1S -0.03706 -0.02633 -0.01675 0.16837 -0.00855 32 1PX 0.01444 -0.23283 -0.02052 -0.00302 0.01579 33 1PY 0.03131 -0.06321 0.14512 -0.06477 -0.02054 34 1PZ -0.12959 0.02851 -0.14809 0.17459 -0.08599 35 14 H 1S -0.05288 0.16720 -0.04683 0.12668 -0.02218 36 15 H 1S -0.07537 -0.08122 -0.11863 0.17286 -0.03340 37 16 C 1S -0.03706 -0.02634 -0.01675 -0.16837 -0.00858 38 1PX 0.01444 -0.23283 -0.02051 0.00301 0.01580 39 1PY -0.03130 0.06320 -0.14511 -0.06475 0.02054 40 1PZ -0.12959 0.02851 -0.14811 -0.17460 -0.08602 41 17 H 1S -0.05288 0.16719 -0.04684 -0.12668 -0.02221 42 18 H 1S -0.07537 -0.08123 -0.11863 -0.17286 -0.03342 43 19 O 1S -0.14365 -0.00057 0.12563 0.02635 -0.15323 44 1PX 0.11172 0.23599 0.02286 0.12728 0.31775 45 1PY 0.27359 -0.06629 -0.21347 -0.04264 0.00411 46 1PZ 0.09822 0.21827 0.10825 -0.11793 -0.29408 47 20 O 1S -0.14365 -0.00057 0.12563 -0.02636 -0.15319 48 1PX 0.11172 0.23599 0.02286 -0.12729 0.31785 49 1PY -0.27359 0.06628 0.21346 -0.04265 -0.00403 50 1PZ 0.09821 0.21827 0.10826 0.11791 -0.29414 51 21 C 1S -0.09886 0.01923 0.03061 0.00000 0.14287 52 1PX 0.32124 0.22117 -0.05168 -0.00002 -0.31585 53 1PY 0.00001 -0.00002 -0.00001 0.15657 -0.00007 54 1PZ -0.05328 0.41437 0.23579 -0.00001 0.15197 55 22 H 1S -0.23990 -0.20486 0.00454 0.00001 0.25915 56 23 H 1S -0.07022 0.30833 0.16747 -0.00001 0.15721 16 17 18 19 20 O O O O O Eigenvalues -- -0.57092 -0.55801 -0.52432 -0.50339 -0.50086 1 1 C 1S 0.05171 -0.00181 -0.00946 -0.01731 0.01886 2 1PX 0.03368 0.00215 0.24121 0.18617 -0.03791 3 1PY 0.02468 0.11416 -0.27988 0.02399 -0.16968 4 1PZ -0.07525 0.12492 -0.07045 -0.24705 0.07113 5 2 C 1S -0.11595 -0.02141 0.01446 -0.08573 -0.00381 6 1PX -0.01809 0.20345 -0.15325 -0.15800 -0.00613 7 1PY -0.06131 0.01626 0.04526 0.38786 0.01158 8 1PZ -0.04902 -0.02953 0.35746 -0.06299 0.01683 9 3 C 1S 0.11596 -0.02142 0.01446 0.08574 -0.00382 10 1PX 0.01810 0.20346 -0.15325 0.15798 -0.00615 11 1PY -0.06131 -0.01623 -0.04528 0.38787 -0.01158 12 1PZ 0.04903 -0.02952 0.35747 0.06303 0.01682 13 4 C 1S -0.05170 -0.00179 -0.00946 0.01731 0.01886 14 1PX -0.03367 0.00217 0.24119 -0.18615 -0.03791 15 1PY 0.02469 -0.11417 0.27989 0.02394 0.16967 16 1PZ 0.07529 0.12490 -0.07044 0.24705 0.07112 17 5 H 1S 0.08439 -0.01877 0.02543 0.19948 -0.10405 18 6 H 1S -0.08440 -0.01875 0.02543 -0.19946 -0.10404 19 7 C 1S 0.19175 0.03205 0.03618 -0.03519 -0.06865 20 1PX 0.17342 -0.05614 0.03752 0.02208 -0.08310 21 1PY 0.11850 0.01993 -0.06592 -0.00342 0.37828 22 1PZ -0.25291 -0.04603 -0.06034 0.03280 -0.18574 23 8 H 1S 0.31456 0.03736 0.01934 -0.02165 0.23007 24 9 C 1S -0.19176 0.03207 0.03618 0.03519 -0.06865 25 1PX -0.17353 -0.05612 0.03752 -0.02208 -0.08308 26 1PY 0.11841 -0.01994 0.06592 -0.00345 -0.37827 27 1PZ 0.25298 -0.04606 -0.06034 -0.03283 -0.18574 28 10 H 1S -0.31459 0.03738 0.01934 0.02167 0.23006 29 11 H 1S 0.09273 -0.02011 0.03738 -0.26624 0.01286 30 12 H 1S -0.09274 -0.02009 0.03740 0.26623 0.01285 31 13 C 1S -0.07158 -0.02977 -0.00610 0.03422 -0.00923 32 1PX 0.03926 0.37889 0.19593 0.19721 -0.07125 33 1PY 0.02614 -0.00862 -0.26774 0.01278 -0.07345 34 1PZ -0.10049 0.20944 -0.22519 -0.13322 0.00886 35 14 H 1S -0.08451 -0.18896 -0.10312 -0.14745 0.06238 36 15 H 1S -0.07030 0.26064 0.04168 0.04025 -0.01846 37 16 C 1S 0.07157 -0.02979 -0.00610 -0.03422 -0.00923 38 1PX -0.03923 0.37890 0.19592 -0.19722 -0.07122 39 1PY 0.02613 0.00860 0.26777 0.01273 0.07345 40 1PZ 0.10048 0.20942 -0.22516 0.13320 0.00886 41 17 H 1S 0.08450 -0.18897 -0.10312 0.14744 0.06236 42 18 H 1S 0.07030 0.26063 0.04169 -0.04028 -0.01845 43 19 O 1S 0.08267 -0.00316 0.04432 -0.01776 -0.12838 44 1PX 0.27875 0.12075 -0.04545 -0.06777 -0.01419 45 1PY -0.12350 -0.01067 -0.06047 0.07612 0.29016 46 1PZ -0.16024 0.06727 0.07990 -0.10098 -0.06306 47 20 O 1S -0.08272 -0.00315 0.04432 0.01775 -0.12837 48 1PX -0.27862 0.12077 -0.04545 0.06775 -0.01421 49 1PY -0.12350 0.01068 0.06046 0.07608 -0.29015 50 1PZ 0.16014 0.06726 0.07991 0.10099 -0.06312 51 21 C 1S 0.00003 0.04234 -0.00935 0.00000 0.06157 52 1PX -0.00005 0.16960 0.03563 0.00002 0.35317 53 1PY 0.33311 -0.00003 0.00000 -0.03266 0.00000 54 1PZ 0.00008 0.31599 0.06648 -0.00001 -0.10021 55 22 H 1S 0.00003 -0.16536 -0.04647 -0.00001 -0.20863 56 23 H 1S 0.00006 0.24244 0.03331 0.00000 0.00030 21 22 23 24 25 O O O O O Eigenvalues -- -0.49231 -0.48981 -0.47426 -0.46324 -0.43306 1 1 C 1S -0.04983 -0.01917 0.03626 0.03284 -0.03488 2 1PX 0.14913 0.00551 -0.09587 0.12828 -0.11420 3 1PY 0.27625 -0.00583 -0.00189 0.13895 -0.00587 4 1PZ -0.14275 0.02205 0.01913 0.20982 0.11043 5 2 C 1S 0.01073 -0.00473 0.01377 0.01673 -0.03819 6 1PX -0.03078 0.05486 -0.08399 0.21092 0.15269 7 1PY -0.07752 0.05146 -0.21801 -0.03124 0.11170 8 1PZ 0.09083 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4.258251 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857456 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862204 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258254 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857457 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862204 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425824 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425830 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791319 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871843 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876219 Mulliken charges: 1 1 C -0.201377 2 C -0.080802 3 C -0.080822 4 C -0.201360 5 H 0.142134 6 H 0.142132 7 C 0.006905 8 H 0.176751 9 C 0.006900 10 H 0.176755 11 H 0.129822 12 H 0.129822 13 C -0.258251 14 H 0.142544 15 H 0.137796 16 C -0.258254 17 H 0.142543 18 H 0.137796 19 O -0.425824 20 O -0.425830 21 C 0.208681 22 H 0.128157 23 H 0.123781 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059243 2 C 0.049020 3 C 0.049000 4 C -0.059227 7 C 0.183656 9 C 0.183655 13 C 0.022090 16 C 0.022084 19 O -0.425824 20 O -0.425830 21 C 0.460619 APT charges: 1 1 C -0.239814 2 C -0.040523 3 C -0.040555 4 C -0.239765 5 H 0.168971 6 H 0.168966 7 C 0.173807 8 H 0.142974 9 C 0.173850 10 H 0.142970 11 H 0.120363 12 H 0.120369 13 C -0.258912 14 H 0.127612 15 H 0.131501 16 C -0.258912 17 H 0.127611 18 H 0.131499 19 O -0.611950 20 O -0.611915 21 C 0.403178 22 H 0.102928 23 H 0.065649 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070843 2 C 0.079846 3 C 0.079809 4 C -0.070800 7 C 0.316782 9 C 0.316820 13 C 0.000201 16 C 0.000198 19 O -0.611950 20 O -0.611915 21 C 0.571756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0678 Y= -0.0001 Z= 0.2348 Tot= 0.2444 N-N= 3.833619783094D+02 E-N=-6.904578530510D+02 KE=-3.754899704401D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169899 -1.024686 2 O -1.083886 -1.115497 3 O -1.061955 -0.869011 4 O -0.971858 -0.974416 5 O -0.947496 -0.964116 6 O -0.943818 -0.982713 7 O -0.870947 -0.804202 8 O -0.805741 -0.745573 9 O -0.783584 -0.807164 10 O -0.764679 -0.793701 11 O -0.657740 -0.622417 12 O -0.646370 -0.619381 13 O -0.624524 -0.617286 14 O -0.599628 -0.643695 15 O -0.572007 -0.472056 16 O -0.570923 -0.540388 17 O -0.558007 -0.580354 18 O -0.524324 -0.499592 19 O -0.503389 -0.527389 20 O -0.500864 -0.465159 21 O -0.492314 -0.516466 22 O -0.489807 -0.350444 23 O -0.474258 -0.404802 24 O -0.463242 -0.468001 25 O -0.433060 -0.424577 26 O -0.424109 -0.433316 27 O -0.422744 -0.444423 28 O -0.392720 -0.386273 29 O -0.308195 -0.376311 30 O -0.301897 -0.301088 31 V 0.011601 -0.282775 32 V 0.014577 -0.299759 33 V 0.058977 -0.187661 34 V 0.079001 -0.152299 35 V 0.086243 -0.259063 36 V 0.109593 -0.133737 37 V 0.150529 -0.219135 38 V 0.153201 -0.229130 39 V 0.158995 -0.146446 40 V 0.166130 -0.166963 41 V 0.177832 -0.273431 42 V 0.179295 -0.222142 43 V 0.184519 -0.186226 44 V 0.185227 -0.246041 45 V 0.194132 -0.229551 46 V 0.202625 -0.265668 47 V 0.207600 -0.260454 48 V 0.208744 -0.242835 49 V 0.213922 -0.269467 50 V 0.217960 -0.266528 51 V 0.223406 -0.252214 52 V 0.230723 -0.264173 53 V 0.234484 -0.249922 54 V 0.237108 -0.260406 55 V 0.239252 -0.215187 56 V 0.239902 -0.249478 Total kinetic energy from orbitals=-3.754899704401D+01 Exact polarizability: 101.003 0.001 86.917 -7.308 0.000 62.028 Approx polarizability: 81.514 0.001 83.843 -10.172 0.001 46.266 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -959.2367 -2.6842 -1.9055 -0.5526 -0.0082 1.1311 Low frequencies --- 3.6309 90.7398 111.8545 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9823122 7.8713027 13.0166751 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -959.2367 90.7398 111.8545 Red. masses -- 6.6448 4.4315 5.2238 Frc consts -- 3.6023 0.0215 0.0385 IR Inten -- 15.7988 0.2237 0.7021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 0.05 0.08 -0.07 -0.02 0.09 0.06 0.09 2 6 0.31 0.07 0.12 0.20 0.07 -0.01 0.23 0.09 0.19 3 6 0.31 -0.07 0.12 -0.20 0.07 0.01 -0.23 0.09 -0.19 4 6 -0.04 -0.11 0.05 -0.08 -0.07 0.02 -0.09 0.06 -0.09 5 1 -0.15 -0.05 -0.16 0.13 -0.17 -0.05 0.15 0.07 0.14 6 1 -0.15 0.05 -0.16 -0.13 -0.17 0.05 -0.15 0.07 -0.14 7 6 -0.26 -0.14 -0.19 -0.05 0.04 0.06 -0.05 -0.11 -0.10 8 1 0.30 0.13 0.28 -0.03 0.16 0.18 0.21 -0.12 0.01 9 6 -0.26 0.14 -0.19 0.05 0.04 -0.06 0.05 -0.11 0.10 10 1 0.30 -0.13 0.28 0.03 0.16 -0.18 -0.21 -0.12 -0.01 11 1 0.01 -0.02 0.02 -0.29 0.07 0.07 -0.23 0.09 -0.21 12 1 0.01 0.02 0.02 0.29 0.07 -0.07 0.23 0.09 0.21 13 6 -0.01 0.00 -0.02 -0.08 0.15 0.02 0.00 -0.01 -0.06 14 1 -0.01 -0.01 -0.07 -0.10 0.26 0.08 0.06 -0.03 0.09 15 1 -0.04 0.02 0.04 -0.07 0.10 -0.01 0.15 -0.07 -0.23 16 6 -0.01 0.00 -0.02 0.08 0.15 -0.02 0.00 -0.01 0.06 17 1 -0.01 0.01 -0.07 0.10 0.26 -0.08 -0.06 -0.03 -0.09 18 1 -0.04 -0.02 0.04 0.07 0.10 0.01 -0.15 -0.07 0.23 19 8 0.00 -0.01 0.01 0.01 -0.09 -0.17 0.03 -0.03 0.18 20 8 0.00 0.01 0.01 -0.01 -0.09 0.17 -0.03 -0.03 -0.18 21 6 -0.02 0.00 0.01 0.00 -0.18 0.00 0.00 0.02 0.00 22 1 -0.02 0.00 0.01 0.00 -0.13 0.00 0.00 -0.05 0.00 23 1 -0.01 0.00 0.01 0.00 -0.32 0.00 0.00 0.21 0.00 4 5 6 A A A Frequencies -- 166.4892 207.8330 214.4870 Red. masses -- 2.4619 4.3830 1.9819 Frc consts -- 0.0402 0.1115 0.0537 IR Inten -- 8.9323 9.8932 0.0531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 -0.07 0.00 -0.03 0.03 -0.06 0.02 2 6 -0.04 0.00 0.00 0.01 0.00 0.08 0.01 -0.03 -0.01 3 6 -0.04 0.00 0.00 0.01 0.00 0.08 -0.01 -0.03 0.01 4 6 -0.01 0.00 0.04 -0.07 0.00 -0.03 -0.03 -0.06 -0.02 5 1 0.02 0.00 0.06 -0.17 0.00 -0.11 0.08 -0.07 0.06 6 1 0.02 0.00 0.06 -0.17 0.00 -0.11 -0.08 -0.07 -0.06 7 6 0.00 0.00 -0.07 0.02 0.00 0.04 -0.02 0.08 0.01 8 1 -0.01 0.00 -0.07 0.09 -0.01 0.05 -0.04 0.11 0.03 9 6 0.00 0.00 -0.07 0.02 0.00 0.04 0.02 0.08 -0.01 10 1 -0.01 0.00 -0.07 0.09 0.01 0.05 0.04 0.11 -0.03 11 1 -0.05 0.00 -0.01 -0.01 0.00 0.10 -0.10 -0.02 0.01 12 1 -0.05 0.00 -0.01 -0.01 0.00 0.10 0.10 -0.02 -0.01 13 6 -0.08 0.00 -0.01 0.20 0.00 0.13 0.15 -0.01 0.05 14 1 -0.07 -0.02 -0.02 0.24 0.01 0.27 0.30 -0.17 0.29 15 1 -0.08 0.01 0.00 0.32 0.00 0.03 0.41 0.19 -0.09 16 6 -0.08 0.00 -0.01 0.20 0.00 0.13 -0.15 -0.01 -0.05 17 1 -0.07 0.02 -0.02 0.24 -0.01 0.27 -0.30 -0.17 -0.29 18 1 -0.08 -0.01 0.00 0.32 0.00 0.03 -0.41 0.19 0.09 19 8 0.01 0.00 -0.07 -0.15 0.01 -0.19 0.06 0.02 0.00 20 8 0.01 0.00 -0.07 -0.15 -0.01 -0.19 -0.06 0.02 0.00 21 6 0.22 0.00 0.20 -0.01 0.00 -0.01 0.00 -0.01 0.00 22 1 0.09 0.00 0.61 -0.09 0.00 0.25 0.00 -0.06 0.00 23 1 0.65 0.00 0.15 0.27 0.00 -0.05 0.00 -0.01 0.00 7 8 9 A A A Frequencies -- 226.7817 258.4298 357.8192 Red. masses -- 4.7563 4.7861 2.7924 Frc consts -- 0.1441 0.1883 0.2106 IR Inten -- 0.4106 0.8437 1.8028 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.03 0.24 0.00 0.07 0.06 0.00 0.13 2 6 -0.01 0.04 0.02 0.09 -0.01 -0.09 -0.11 -0.02 -0.05 3 6 0.01 0.04 -0.02 0.09 0.01 -0.09 -0.11 0.02 -0.05 4 6 -0.01 0.07 -0.03 0.24 0.00 0.07 0.06 0.00 0.13 5 1 0.04 0.09 0.07 0.40 0.01 0.21 0.18 0.00 0.23 6 1 -0.04 0.09 -0.07 0.40 -0.01 0.21 0.18 0.00 0.23 7 6 0.07 -0.16 -0.01 -0.05 0.00 0.12 -0.11 -0.01 -0.13 8 1 0.11 -0.22 -0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 9 6 -0.07 -0.16 0.01 -0.05 0.00 0.12 -0.11 0.01 -0.13 10 1 -0.11 -0.22 0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 11 1 0.04 0.04 0.00 0.11 0.01 -0.12 -0.26 0.05 -0.14 12 1 -0.04 0.04 0.00 0.11 -0.01 -0.12 -0.26 -0.05 -0.14 13 6 0.12 0.04 0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 14 1 0.22 -0.09 0.18 -0.02 -0.01 -0.17 0.19 0.00 0.24 15 1 0.30 0.18 -0.09 -0.06 0.00 -0.06 0.30 0.01 -0.15 16 6 -0.12 0.04 -0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 17 1 -0.22 -0.09 -0.18 -0.02 0.01 -0.17 0.19 0.00 0.24 18 1 -0.30 0.18 0.09 -0.06 0.00 -0.06 0.30 -0.01 -0.15 19 8 -0.25 -0.02 -0.13 -0.19 0.01 -0.04 0.02 -0.01 0.03 20 8 0.25 -0.02 0.13 -0.19 -0.01 -0.04 0.02 0.01 0.03 21 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 22 1 0.00 0.31 0.00 -0.16 0.00 0.28 0.01 0.00 -0.09 23 1 0.00 -0.08 0.00 0.09 0.00 0.07 -0.08 0.00 -0.01 10 11 12 A A A Frequencies -- 452.5512 517.8566 558.1790 Red. masses -- 2.6285 4.4173 4.9168 Frc consts -- 0.3172 0.6979 0.9026 IR Inten -- 1.7733 0.6693 0.0530 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.15 0.16 0.13 -0.04 0.03 0.11 -0.15 2 6 -0.08 -0.02 -0.04 0.04 0.03 -0.13 0.08 0.05 -0.05 3 6 0.08 -0.02 0.04 -0.04 0.03 0.13 -0.08 0.05 0.05 4 6 -0.14 0.00 -0.15 -0.16 0.13 0.04 -0.03 0.11 0.15 5 1 0.42 0.06 0.43 0.37 0.06 0.10 -0.07 0.00 -0.30 6 1 -0.42 0.06 -0.43 -0.37 0.06 -0.10 0.07 0.00 0.30 7 6 0.10 -0.01 0.08 -0.12 0.01 -0.13 0.23 0.00 0.22 8 1 0.04 -0.02 0.03 -0.16 -0.03 -0.16 0.25 0.05 0.24 9 6 -0.10 -0.01 -0.08 0.12 0.01 0.13 -0.23 0.00 -0.22 10 1 -0.04 -0.02 -0.03 0.16 -0.03 0.16 -0.25 0.05 -0.24 11 1 0.03 -0.01 0.07 0.09 0.01 0.01 -0.11 0.07 -0.11 12 1 -0.03 -0.01 -0.07 -0.09 0.01 -0.01 0.11 0.07 0.11 13 6 0.00 0.05 -0.01 -0.04 -0.17 0.17 -0.02 -0.09 0.09 14 1 -0.06 0.08 -0.13 -0.06 -0.12 0.17 0.04 -0.10 0.24 15 1 -0.12 0.05 0.10 -0.10 -0.14 0.23 0.10 -0.05 0.01 16 6 0.00 0.05 0.01 0.04 -0.17 -0.17 0.02 -0.09 -0.09 17 1 0.06 0.08 0.13 0.06 -0.12 -0.17 -0.04 -0.10 -0.24 18 1 0.12 0.05 -0.10 0.10 -0.14 -0.23 -0.10 -0.05 -0.01 19 8 0.02 -0.02 0.03 -0.01 0.01 -0.04 0.02 -0.04 0.08 20 8 -0.02 -0.02 -0.03 0.01 0.01 0.04 -0.02 -0.04 -0.08 21 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 23 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 571.8323 696.3187 770.5320 Red. masses -- 5.9357 6.8901 5.6681 Frc consts -- 1.1436 1.9683 1.9828 IR Inten -- 1.9423 0.6828 4.7887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.02 0.16 -0.01 0.00 0.01 -0.06 -0.04 0.03 2 6 -0.03 0.35 -0.03 0.00 0.02 0.01 -0.04 0.07 -0.02 3 6 -0.03 -0.35 -0.03 0.00 -0.02 0.01 0.04 0.07 0.02 4 6 -0.15 -0.02 0.16 -0.01 0.00 0.01 0.06 -0.04 -0.03 5 1 0.00 -0.19 0.11 -0.01 -0.01 0.00 0.00 -0.03 0.08 6 1 0.00 0.19 0.11 -0.01 0.01 0.00 0.00 -0.03 -0.08 7 6 0.07 0.00 0.09 0.14 -0.02 -0.14 0.12 0.25 -0.17 8 1 0.11 -0.03 0.08 -0.17 0.31 0.08 0.14 0.27 -0.15 9 6 0.07 0.00 0.09 0.14 0.02 -0.14 -0.12 0.25 0.17 10 1 0.11 0.03 0.08 -0.17 -0.31 0.08 -0.14 0.27 0.15 11 1 0.02 -0.33 -0.04 0.05 -0.03 0.04 -0.31 0.13 -0.18 12 1 0.02 0.33 -0.04 0.05 0.03 0.04 0.31 0.13 0.18 13 6 0.05 -0.04 -0.19 0.02 0.00 0.01 0.01 -0.02 0.03 14 1 0.09 0.05 0.02 -0.02 0.05 -0.04 -0.02 -0.03 -0.07 15 1 0.16 0.12 -0.20 -0.03 -0.03 0.03 -0.09 -0.04 0.11 16 6 0.05 0.04 -0.19 0.02 0.00 0.01 -0.01 -0.02 -0.03 17 1 0.09 -0.05 0.02 -0.02 -0.05 -0.04 0.02 -0.03 0.08 18 1 0.16 -0.12 -0.20 -0.03 0.03 0.03 0.09 -0.04 -0.11 19 8 0.01 -0.01 -0.01 0.01 0.37 0.00 -0.16 -0.15 0.10 20 8 0.01 0.00 -0.01 0.01 -0.37 0.00 0.16 -0.15 -0.10 21 6 0.01 0.00 -0.01 -0.22 0.00 0.18 0.00 -0.17 0.00 22 1 0.02 0.00 -0.01 -0.24 0.00 0.19 0.00 0.13 0.00 23 1 0.02 0.00 -0.01 -0.36 0.00 0.21 0.00 0.09 0.00 16 17 18 A A A Frequencies -- 772.0510 792.4360 829.4376 Red. masses -- 1.2638 1.1543 2.3434 Frc consts -- 0.4438 0.4271 0.9499 IR Inten -- 8.7543 63.8849 11.0752 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 2 6 0.00 -0.04 -0.01 0.02 0.02 0.02 -0.03 0.12 -0.02 3 6 0.00 0.04 -0.01 0.02 -0.02 0.02 0.03 0.12 0.02 4 6 0.01 -0.01 -0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 5 1 -0.07 0.01 -0.07 0.33 0.05 0.30 0.02 -0.03 0.16 6 1 -0.07 -0.01 -0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 7 6 0.02 -0.02 0.03 -0.02 0.02 -0.03 -0.07 -0.07 0.05 8 1 0.22 0.08 0.20 -0.11 -0.01 -0.08 0.25 0.10 0.32 9 6 0.02 0.02 0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 10 1 0.22 -0.08 0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.32 11 1 -0.06 0.05 -0.04 0.39 -0.09 0.24 -0.30 0.17 -0.13 12 1 -0.06 -0.05 -0.04 0.39 0.09 0.24 0.30 0.17 0.13 13 6 -0.09 0.00 -0.02 -0.02 0.01 0.01 0.03 -0.04 0.10 14 1 0.15 -0.24 0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 15 1 0.30 0.25 -0.23 0.11 0.09 -0.06 -0.16 -0.05 0.24 16 6 -0.09 0.00 -0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 17 1 0.15 0.24 0.31 0.06 0.09 0.12 0.04 -0.05 0.09 18 1 0.30 -0.25 -0.22 0.11 -0.09 -0.06 0.16 -0.05 -0.24 19 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 20 8 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.05 0.00 23 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 858.8923 860.6399 933.3017 Red. masses -- 1.3226 1.1745 1.7244 Frc consts -- 0.5749 0.5125 0.8850 IR Inten -- 20.4860 19.4886 3.0774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 -0.05 0.01 -0.03 0.01 -0.04 0.12 2 6 0.01 0.07 0.01 -0.03 -0.03 -0.01 0.01 0.08 0.01 3 6 -0.01 0.07 -0.01 -0.03 0.03 -0.01 -0.01 0.08 -0.01 4 6 0.03 -0.03 -0.02 -0.05 -0.01 -0.03 -0.01 -0.04 -0.12 5 1 0.01 -0.04 0.05 0.28 0.06 0.28 -0.31 -0.08 -0.18 6 1 -0.01 -0.04 -0.05 0.28 -0.06 0.28 0.31 -0.08 0.18 7 6 0.06 -0.01 0.02 0.00 -0.02 0.01 0.02 0.02 0.01 8 1 -0.42 -0.27 -0.41 0.36 0.16 0.32 0.05 -0.01 -0.01 9 6 -0.06 -0.01 -0.02 0.00 0.02 0.01 -0.02 0.02 -0.01 10 1 0.42 -0.27 0.41 0.36 -0.16 0.32 -0.05 -0.01 0.01 11 1 -0.20 0.10 -0.09 -0.16 0.04 -0.03 0.43 -0.02 0.30 12 1 0.20 0.10 0.09 -0.16 -0.04 -0.03 -0.43 -0.02 -0.30 13 6 0.00 -0.02 0.01 0.03 0.01 0.00 -0.06 -0.03 0.04 14 1 0.00 -0.04 0.01 -0.05 0.12 -0.09 0.01 -0.06 0.20 15 1 0.00 -0.06 -0.01 -0.08 -0.13 0.02 0.07 -0.04 -0.07 16 6 0.00 -0.02 -0.01 0.03 -0.01 0.00 0.06 -0.03 -0.04 17 1 0.00 -0.04 -0.01 -0.05 -0.12 -0.09 -0.01 -0.06 -0.20 18 1 0.00 -0.06 0.01 -0.08 0.13 0.02 -0.07 -0.04 0.07 19 8 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 20 8 -0.03 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 945.8541 957.8793 978.2150 Red. masses -- 1.4045 1.4637 2.1224 Frc consts -- 0.7403 0.7912 1.1966 IR Inten -- 0.1632 1.4322 45.9792 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.06 -0.10 -0.03 -0.07 -0.01 0.00 -0.01 2 6 -0.06 -0.05 -0.01 0.01 0.04 0.00 0.00 -0.01 0.00 3 6 -0.06 0.05 -0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 4 6 0.02 0.01 0.06 0.10 -0.03 0.07 0.01 0.00 0.01 5 1 -0.25 -0.01 -0.16 0.40 0.01 0.38 0.03 0.02 0.04 6 1 -0.25 0.01 -0.16 -0.40 0.01 -0.38 -0.03 0.02 -0.04 7 6 -0.01 0.01 -0.02 0.00 0.01 0.01 0.03 -0.01 -0.03 8 1 0.13 0.18 0.19 0.02 0.03 0.03 0.43 -0.29 -0.14 9 6 -0.01 -0.01 -0.02 0.00 0.01 -0.01 -0.03 -0.01 0.03 10 1 0.13 -0.18 0.19 -0.02 0.03 -0.03 -0.43 -0.29 0.14 11 1 0.41 -0.05 0.32 0.26 -0.02 0.14 -0.05 0.00 -0.05 12 1 0.41 0.05 0.32 -0.26 -0.02 -0.14 0.05 0.00 0.05 13 6 0.03 0.05 -0.05 -0.06 -0.01 -0.02 0.00 0.00 0.01 14 1 -0.02 0.15 -0.05 0.03 -0.04 0.18 0.00 0.02 0.00 15 1 -0.01 -0.08 -0.08 0.13 -0.03 -0.18 -0.03 0.02 0.03 16 6 0.03 -0.05 -0.05 0.06 -0.01 0.02 0.00 0.00 -0.01 17 1 -0.02 -0.15 -0.05 -0.03 -0.04 -0.18 0.00 0.02 0.00 18 1 -0.01 0.08 -0.08 -0.13 -0.03 0.18 0.03 0.02 -0.03 19 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.13 -0.01 20 8 -0.01 0.01 0.01 0.01 0.00 -0.01 0.01 0.13 0.01 21 6 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.23 0.00 22 1 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.56 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 25 26 27 A A A Frequencies -- 986.9235 1001.0012 1008.2521 Red. masses -- 1.4889 2.3662 1.6367 Frc consts -- 0.8545 1.3969 0.9803 IR Inten -- 1.2135 10.6459 2.0283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 0.01 0.02 -0.02 -0.05 2 6 0.00 0.00 0.00 0.02 -0.07 0.09 0.06 0.07 0.01 3 6 0.00 0.00 0.00 0.02 0.07 0.09 -0.06 0.07 -0.01 4 6 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.02 -0.02 0.05 5 1 0.00 0.00 0.00 0.01 0.13 0.14 0.15 -0.20 -0.07 6 1 0.00 0.00 0.00 0.01 -0.13 0.14 -0.15 -0.20 0.07 7 6 0.01 0.00 0.00 0.01 -0.01 0.03 0.01 0.01 0.00 8 1 -0.01 0.01 0.00 -0.09 -0.26 -0.24 0.01 -0.02 -0.02 9 6 0.01 0.00 0.00 0.01 0.01 0.03 -0.01 0.01 0.00 10 1 -0.01 -0.01 0.00 -0.09 0.26 -0.24 -0.01 -0.02 0.02 11 1 0.00 0.00 0.01 -0.33 0.11 0.25 0.28 -0.02 0.25 12 1 0.00 0.00 0.01 -0.33 -0.11 0.25 -0.28 -0.02 -0.25 13 6 0.00 0.00 0.00 0.03 0.16 -0.13 0.13 -0.01 -0.04 14 1 0.00 0.01 0.00 0.03 0.13 -0.09 0.01 -0.13 -0.43 15 1 0.01 0.01 -0.01 0.04 0.24 -0.05 -0.15 -0.12 0.14 16 6 0.00 0.00 0.00 0.03 -0.16 -0.13 -0.13 -0.01 0.04 17 1 0.00 -0.01 0.00 0.03 -0.13 -0.09 -0.01 -0.13 0.43 18 1 0.01 -0.01 -0.01 0.04 -0.24 -0.05 0.15 -0.12 -0.14 19 8 0.03 0.00 0.04 0.01 0.01 -0.02 0.00 0.00 0.00 20 8 0.03 0.00 0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 21 6 -0.13 0.00 -0.14 -0.03 0.00 0.03 0.00 -0.01 0.00 22 1 -0.32 0.00 0.62 -0.02 0.00 0.00 0.00 -0.01 0.00 23 1 0.66 0.00 -0.18 -0.06 0.00 0.03 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1029.7668 1045.1216 1052.9795 Red. masses -- 1.0701 1.8259 2.1231 Frc consts -- 0.6686 1.1751 1.3870 IR Inten -- 0.3729 41.2193 14.0612 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 2 6 0.00 -0.01 0.01 -0.02 0.00 -0.03 0.08 -0.08 0.11 3 6 0.00 -0.01 -0.01 -0.02 0.00 -0.03 -0.08 -0.08 -0.11 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 5 1 0.00 0.02 0.01 -0.02 -0.02 -0.03 -0.08 0.30 0.21 6 1 0.00 0.02 -0.01 -0.02 0.02 -0.03 0.08 0.30 -0.21 7 6 0.01 0.00 -0.02 0.00 -0.03 -0.01 0.05 0.02 -0.01 8 1 0.07 -0.06 -0.05 0.41 -0.40 -0.22 -0.05 -0.01 -0.06 9 6 -0.01 0.00 0.02 0.00 0.03 -0.01 -0.05 0.02 0.01 10 1 -0.07 -0.06 0.05 0.41 0.40 -0.21 0.05 -0.01 0.06 11 1 0.01 -0.01 -0.01 0.16 -0.03 0.01 0.23 -0.12 0.05 12 1 -0.01 -0.01 0.01 0.16 0.03 0.01 -0.23 -0.12 -0.05 13 6 0.00 0.00 0.01 0.00 -0.02 0.02 0.04 0.01 0.13 14 1 -0.01 0.02 0.00 -0.02 0.03 0.03 -0.08 0.26 0.04 15 1 -0.01 0.00 0.02 0.01 -0.14 -0.06 -0.18 0.13 0.32 16 6 0.00 0.00 -0.01 0.00 0.02 0.02 -0.04 0.01 -0.13 17 1 0.01 0.02 0.00 -0.02 -0.03 0.03 0.08 0.26 -0.04 18 1 0.01 0.00 -0.02 0.01 0.14 -0.06 0.18 0.13 -0.32 19 8 0.02 0.02 0.02 0.06 -0.05 -0.04 0.02 -0.02 -0.02 20 8 -0.02 0.02 -0.02 0.06 0.05 -0.04 -0.02 -0.02 0.02 21 6 0.00 -0.03 0.00 -0.17 0.00 0.14 0.00 0.04 0.00 22 1 0.00 0.62 0.00 -0.14 0.00 0.13 0.00 -0.09 0.00 23 1 0.00 -0.77 0.00 -0.16 0.00 0.11 0.00 0.05 0.00 31 32 33 A A A Frequencies -- 1068.6711 1086.3509 1108.8327 Red. masses -- 4.2519 3.3628 1.4946 Frc consts -- 2.8610 2.3382 1.0827 IR Inten -- 1.8344 30.9532 2.3772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.01 0.01 0.06 0.06 -0.04 2 6 0.02 -0.03 0.02 0.00 -0.03 -0.03 0.01 0.07 -0.02 3 6 -0.02 -0.03 -0.02 0.00 0.03 -0.03 0.01 -0.07 -0.02 4 6 0.00 0.01 0.00 -0.01 -0.01 0.01 0.06 -0.06 -0.04 5 1 -0.03 0.08 0.03 -0.01 -0.01 0.00 0.04 0.01 -0.09 6 1 0.03 0.08 -0.03 -0.01 0.01 0.00 0.04 -0.01 -0.09 7 6 -0.16 0.03 0.21 -0.15 -0.04 0.15 0.03 0.00 -0.01 8 1 -0.48 -0.09 -0.10 0.02 -0.38 -0.12 -0.06 0.04 -0.01 9 6 0.16 0.03 -0.21 -0.15 0.04 0.15 0.03 0.00 -0.01 10 1 0.48 -0.09 0.10 0.02 0.38 -0.12 -0.06 -0.04 -0.01 11 1 0.04 -0.04 0.04 0.16 0.00 -0.02 -0.22 -0.05 0.27 12 1 -0.04 -0.04 -0.04 0.16 0.00 -0.02 -0.22 0.05 0.27 13 6 0.02 0.00 0.03 -0.01 -0.01 0.01 -0.05 0.05 0.04 14 1 -0.02 0.06 -0.01 -0.04 0.16 0.11 -0.07 0.35 0.31 15 1 -0.04 0.03 0.08 0.02 -0.31 -0.18 0.03 -0.28 -0.19 16 6 -0.02 0.00 -0.03 -0.01 0.01 0.01 -0.05 -0.05 0.04 17 1 0.02 0.06 0.01 -0.04 -0.16 0.11 -0.07 -0.35 0.31 18 1 0.04 0.03 -0.08 0.02 0.31 -0.18 0.03 0.28 -0.19 19 8 -0.14 0.05 0.12 0.07 0.17 -0.04 -0.02 -0.02 0.01 20 8 0.14 0.05 -0.12 0.07 -0.17 -0.04 -0.02 0.02 0.01 21 6 0.00 -0.22 0.00 0.12 0.00 -0.11 0.00 0.00 0.00 22 1 0.00 0.36 0.00 0.12 0.00 -0.16 -0.01 0.00 0.02 23 1 0.00 0.22 0.00 0.21 0.00 -0.10 -0.03 0.00 0.01 34 35 36 A A A Frequencies -- 1142.5814 1143.5667 1168.6132 Red. masses -- 1.1135 1.4773 2.0573 Frc consts -- 0.8564 1.1383 1.6553 IR Inten -- 1.0346 15.3050 118.5878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.04 -0.02 -0.02 -0.01 0.01 2 6 -0.01 0.00 -0.02 -0.05 0.06 -0.06 0.01 -0.01 -0.02 3 6 0.01 0.00 0.02 -0.05 -0.06 -0.06 0.01 0.01 -0.02 4 6 0.00 0.00 0.00 0.05 -0.04 -0.02 -0.02 0.01 0.01 5 1 -0.01 0.02 0.01 0.06 -0.11 -0.12 0.13 -0.30 -0.08 6 1 0.01 0.02 -0.01 0.06 0.11 -0.12 0.13 0.30 -0.08 7 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.05 0.00 0.06 8 1 0.00 0.02 0.02 0.16 -0.06 0.02 -0.44 0.33 0.20 9 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.05 0.00 0.06 10 1 0.00 0.02 -0.02 0.16 0.06 0.02 -0.44 -0.33 0.20 11 1 -0.05 0.00 0.09 -0.13 -0.07 0.36 -0.03 0.02 0.02 12 1 0.05 0.00 -0.09 -0.13 0.07 0.36 -0.03 -0.02 0.02 13 6 0.07 0.00 0.01 0.01 0.04 0.05 -0.01 0.03 0.01 14 1 -0.07 0.41 0.13 0.05 -0.22 -0.13 0.01 -0.02 -0.02 15 1 0.01 -0.50 -0.19 -0.11 0.33 0.29 0.01 -0.04 -0.03 16 6 -0.07 0.00 -0.01 0.01 -0.04 0.05 -0.01 -0.03 0.01 17 1 0.07 0.41 -0.13 0.05 0.22 -0.13 0.01 0.02 -0.02 18 1 -0.01 -0.50 0.19 -0.11 -0.33 0.29 0.01 0.04 -0.03 19 8 0.00 0.00 0.00 0.02 0.03 -0.01 0.11 -0.04 -0.09 20 8 0.00 0.00 0.00 0.02 -0.03 -0.01 0.11 0.04 -0.09 21 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.11 0.00 0.09 22 1 0.00 -0.01 0.00 0.01 0.00 -0.03 -0.03 0.00 -0.05 23 1 0.00 0.00 0.00 0.04 0.00 -0.01 0.04 0.00 0.03 37 38 39 A A A Frequencies -- 1173.5767 1189.6910 1192.1832 Red. masses -- 1.3214 1.0305 1.3216 Frc consts -- 1.0723 0.8593 1.1067 IR Inten -- 55.0100 0.2394 0.7282 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 -0.02 0.03 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 3 6 -0.02 -0.03 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 4 6 0.04 -0.04 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.25 0.60 0.17 0.13 -0.31 -0.11 0.00 0.00 0.00 6 1 -0.25 -0.60 0.17 -0.13 -0.31 0.11 0.00 0.00 0.00 7 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.05 -0.06 -0.04 8 1 -0.10 0.10 0.08 -0.01 -0.01 -0.01 -0.38 0.39 0.22 9 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.05 -0.06 0.04 10 1 -0.10 -0.10 0.08 0.01 -0.01 0.01 0.38 0.39 -0.22 11 1 0.00 -0.04 0.04 0.30 0.01 -0.49 0.01 0.00 -0.02 12 1 0.00 0.04 0.04 -0.30 0.01 0.49 -0.01 0.00 0.02 13 6 0.01 -0.05 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.01 0.02 -0.04 0.18 0.06 0.01 -0.01 0.00 15 1 -0.03 0.06 0.07 0.00 0.05 0.03 -0.02 0.01 0.01 16 6 0.01 0.05 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 17 1 0.00 -0.01 0.02 0.04 0.18 -0.06 -0.01 -0.01 0.00 18 1 -0.03 -0.06 0.07 0.00 0.05 -0.03 0.02 0.01 -0.01 19 8 0.04 -0.01 -0.03 0.00 0.00 0.00 -0.03 0.05 0.03 20 8 0.04 0.01 -0.03 0.00 0.00 0.00 0.03 0.05 -0.03 21 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 -0.03 0.00 22 1 -0.01 0.00 -0.03 0.00 0.01 0.00 0.00 -0.38 0.00 23 1 0.02 0.00 0.01 0.00 0.02 0.00 0.00 -0.38 0.00 40 41 42 A A A Frequencies -- 1201.3545 1271.8225 1282.0627 Red. masses -- 1.0819 1.1163 1.3953 Frc consts -- 0.9200 1.0638 1.3513 IR Inten -- 8.0474 15.4840 2.9408 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.03 -0.02 3 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 4 6 0.01 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.02 -0.05 -0.03 0.00 0.00 0.00 -0.06 0.11 0.04 6 1 0.02 0.05 -0.03 0.00 0.00 0.00 -0.06 -0.11 0.04 7 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 8 1 0.06 0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 10 1 0.06 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 11 1 0.14 0.00 -0.28 0.02 0.00 -0.04 0.08 -0.01 -0.20 12 1 0.14 0.00 -0.28 -0.02 0.00 0.04 0.08 0.01 -0.20 13 6 0.00 0.04 -0.01 0.02 0.03 -0.06 0.00 0.12 0.01 14 1 -0.04 0.37 0.29 0.24 -0.19 0.41 0.19 -0.29 0.17 15 1 -0.11 0.32 0.23 -0.38 -0.18 0.23 -0.23 -0.24 0.08 16 6 0.00 -0.04 -0.01 -0.02 0.03 0.06 0.00 -0.12 0.01 17 1 -0.04 -0.37 0.29 -0.24 -0.19 -0.41 0.19 0.29 0.17 18 1 -0.11 -0.32 0.23 0.38 -0.18 -0.23 -0.23 0.24 0.08 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 20 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 22 1 0.00 0.00 0.01 0.00 0.06 0.00 0.10 0.00 -0.38 23 1 -0.01 0.00 0.00 0.00 0.06 0.00 0.39 0.00 -0.03 43 44 45 A A A Frequencies -- 1284.7728 1287.6816 1301.6414 Red. masses -- 1.5383 1.1847 1.5577 Frc consts -- 1.4961 1.1574 1.5549 IR Inten -- 5.0782 36.5368 5.4439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 2 6 0.01 0.03 -0.04 0.00 -0.02 0.02 0.01 0.01 -0.02 3 6 0.01 -0.03 -0.04 0.00 0.02 0.02 -0.01 0.01 0.02 4 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 5 1 -0.07 0.14 0.05 0.03 -0.07 -0.02 -0.06 0.13 0.05 6 1 -0.07 -0.14 0.05 0.03 0.07 -0.02 0.06 0.13 -0.05 7 6 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.06 -0.05 -0.05 8 1 -0.03 0.01 0.02 -0.02 0.01 0.01 -0.11 0.15 0.09 9 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.06 -0.05 0.05 10 1 -0.03 -0.01 0.02 -0.02 -0.01 0.01 0.11 0.15 -0.09 11 1 0.11 -0.02 -0.23 -0.05 0.01 0.12 0.05 0.01 -0.09 12 1 0.11 0.02 -0.23 -0.05 -0.01 0.12 -0.05 0.01 0.09 13 6 -0.01 0.12 0.06 0.02 -0.04 -0.07 0.00 0.01 0.00 14 1 0.00 -0.09 -0.16 0.19 -0.18 0.34 -0.02 -0.02 -0.09 15 1 0.07 -0.03 -0.08 -0.30 -0.18 0.18 0.05 -0.02 -0.05 16 6 -0.01 -0.12 0.06 0.02 0.04 -0.07 0.00 0.01 0.00 17 1 0.00 0.09 -0.15 0.19 0.18 0.34 0.02 -0.02 0.09 18 1 0.07 0.03 -0.08 -0.30 0.18 0.18 -0.05 -0.02 0.05 19 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.05 0.04 -0.03 20 8 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.05 0.04 0.03 21 6 0.06 0.00 -0.05 0.03 0.00 -0.03 0.00 -0.14 0.00 22 1 -0.15 0.00 0.56 -0.10 0.00 0.35 0.00 0.64 0.00 23 1 -0.58 0.00 0.04 -0.36 0.00 0.02 0.00 0.61 0.00 46 47 48 A A A Frequencies -- 1305.0269 1346.7383 1384.7882 Red. masses -- 1.3364 1.8657 4.6634 Frc consts -- 1.3410 1.9937 5.2689 IR Inten -- 0.2864 20.1896 28.2929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.01 0.03 0.00 0.07 -0.16 -0.06 2 6 -0.04 -0.02 0.07 -0.03 -0.05 0.07 -0.01 0.08 0.15 3 6 0.04 -0.02 -0.07 0.03 -0.05 -0.07 -0.01 -0.08 0.15 4 6 0.03 0.06 -0.02 0.01 0.03 0.00 0.07 0.16 -0.06 5 1 0.20 -0.41 -0.15 0.10 -0.20 -0.07 -0.02 -0.06 -0.07 6 1 -0.20 -0.41 0.15 -0.10 -0.20 0.07 -0.02 0.06 -0.07 7 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.10 0.30 -0.02 8 1 -0.04 0.04 0.02 -0.01 0.00 -0.01 0.38 0.11 -0.02 9 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.10 -0.30 -0.02 10 1 0.04 0.04 -0.02 0.01 0.00 0.01 0.38 -0.11 -0.02 11 1 -0.21 -0.01 0.33 -0.02 -0.03 -0.01 -0.19 -0.02 -0.08 12 1 0.21 -0.01 -0.33 0.02 -0.03 0.01 -0.19 0.02 -0.08 13 6 -0.01 -0.04 0.00 -0.04 0.11 0.13 -0.01 0.03 -0.03 14 1 -0.03 0.16 0.13 0.09 -0.42 -0.17 0.01 -0.13 -0.12 15 1 -0.03 0.16 0.10 0.01 -0.39 -0.19 0.09 -0.22 -0.21 16 6 0.01 -0.04 0.00 0.04 0.11 -0.13 -0.01 -0.03 -0.03 17 1 0.03 0.16 -0.13 -0.09 -0.42 0.17 0.01 0.13 -0.12 18 1 0.03 0.16 -0.10 -0.01 -0.39 0.19 0.09 0.22 -0.21 19 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.03 0.03 -0.01 20 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.03 -0.01 21 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 22 1 0.00 0.16 0.00 0.00 0.01 0.00 -0.03 0.00 0.03 23 1 0.00 0.15 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 49 50 51 A A A Frequencies -- 1443.7948 1549.3477 1598.3187 Red. masses -- 3.5454 8.6807 7.9383 Frc consts -- 4.3544 12.2772 11.9483 IR Inten -- 2.2754 20.7795 6.8980 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.23 -0.07 -0.14 0.35 0.11 -0.26 0.19 0.23 2 6 -0.14 0.01 0.18 0.12 -0.13 -0.16 0.24 -0.15 -0.28 3 6 -0.14 -0.01 0.18 0.12 0.13 -0.16 -0.24 -0.15 0.28 4 6 0.07 -0.23 -0.07 -0.14 -0.35 0.11 0.26 0.19 -0.23 5 1 0.23 -0.19 -0.20 0.02 0.04 0.06 0.06 -0.32 0.00 6 1 0.23 0.19 -0.20 0.02 -0.04 0.06 -0.06 -0.32 0.00 7 6 0.00 -0.03 0.00 0.01 0.37 0.02 0.01 0.01 0.01 8 1 -0.04 0.00 0.01 0.16 0.09 -0.22 0.00 -0.01 -0.02 9 6 0.00 0.03 0.00 0.01 -0.37 0.02 -0.01 0.01 -0.01 10 1 -0.04 0.00 0.01 0.16 -0.09 -0.22 0.00 -0.01 0.02 11 1 0.27 -0.06 -0.35 0.07 0.09 -0.09 0.03 -0.15 -0.10 12 1 0.27 0.06 -0.35 0.07 -0.09 -0.09 -0.03 -0.15 0.10 13 6 0.02 0.01 -0.04 0.00 -0.02 0.02 0.02 0.01 -0.05 14 1 0.01 -0.13 -0.15 0.01 0.10 0.11 -0.02 -0.10 -0.16 15 1 0.03 -0.08 -0.07 -0.04 0.10 0.09 0.04 -0.05 -0.05 16 6 0.02 -0.01 -0.04 0.00 0.02 0.02 -0.02 0.01 0.05 17 1 0.01 0.13 -0.15 0.01 -0.10 0.11 0.02 -0.10 0.16 18 1 0.03 0.08 -0.07 -0.04 -0.10 0.09 -0.04 -0.05 0.05 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 2651.0616 2657.0469 2673.2243 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1843 25.9064 76.3104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 6 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 14 1 0.43 0.18 -0.16 0.02 0.01 -0.01 0.43 0.18 -0.16 15 1 0.31 -0.17 0.36 0.01 0.00 0.01 0.30 -0.18 0.36 16 6 0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 17 1 -0.43 0.18 0.16 0.02 -0.01 -0.01 0.43 -0.18 -0.16 18 1 -0.31 -0.17 -0.36 0.01 0.00 0.01 0.30 0.18 0.36 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.64 0.00 -0.17 0.05 0.00 0.01 23 1 0.00 0.00 0.00 -0.05 0.00 -0.74 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.1551 2732.6509 2733.9110 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6051 IR Inten -- 30.3731 9.0435 43.2430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 6 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.13 -0.01 -0.02 -0.12 -0.01 12 1 0.00 0.00 0.00 0.02 -0.13 0.01 -0.02 0.12 -0.01 13 6 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.01 -0.02 0.03 14 1 -0.01 0.00 0.00 0.45 0.17 -0.13 0.45 0.17 -0.13 15 1 -0.02 0.01 -0.02 -0.32 0.16 -0.33 -0.32 0.15 -0.33 16 6 0.00 0.00 0.00 0.01 -0.03 -0.03 -0.01 0.02 0.03 17 1 -0.01 0.00 0.00 -0.45 0.17 0.13 0.45 -0.17 -0.13 18 1 -0.02 -0.01 -0.02 0.32 0.16 0.33 -0.32 -0.15 -0.33 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.70 0.00 0.23 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 -0.09 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 0.02 58 59 60 A A A Frequencies -- 2737.3230 2741.4496 2747.5084 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7794 IR Inten -- 32.1631 38.6834 176.3951 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 -0.02 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 4 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.08 -0.07 0.09 0.07 0.07 -0.08 -0.04 -0.03 0.04 6 1 0.08 -0.07 -0.09 0.07 -0.07 -0.08 0.04 -0.03 -0.04 7 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.04 0.03 8 1 -0.06 -0.16 0.17 0.05 0.12 -0.13 0.17 0.44 -0.46 9 6 0.00 0.01 0.01 0.00 0.01 0.01 0.01 -0.04 -0.03 10 1 0.06 -0.16 -0.17 0.05 -0.12 -0.13 -0.17 0.44 0.46 11 1 0.10 0.62 0.05 0.10 0.65 0.06 0.04 0.23 0.02 12 1 -0.10 0.62 -0.05 0.10 -0.65 0.06 -0.04 0.23 -0.02 13 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.09 0.03 -0.03 0.09 0.03 -0.03 0.02 0.01 -0.01 15 1 -0.06 0.03 -0.06 -0.05 0.02 -0.05 -0.01 0.00 -0.01 16 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.09 0.03 0.03 0.09 -0.03 -0.03 -0.02 0.01 0.01 18 1 0.06 0.03 0.06 -0.05 -0.02 -0.05 0.01 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6155 2759.1060 2770.1315 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5593 75.1604 144.5086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 0.03 -0.03 0.03 0.02 -0.04 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 -0.01 0.00 0.01 -0.03 0.03 0.03 0.03 -0.02 -0.04 5 1 0.10 0.09 -0.12 -0.38 -0.34 0.46 -0.37 -0.34 0.44 6 1 0.10 -0.09 -0.12 0.38 -0.34 -0.46 -0.37 0.34 0.44 7 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 8 1 -0.17 -0.44 0.47 0.00 -0.01 0.01 -0.04 -0.09 0.10 9 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 10 1 -0.17 0.44 0.47 0.00 -0.01 -0.01 -0.04 0.09 0.10 11 1 0.02 0.15 0.01 -0.03 -0.15 -0.01 0.03 0.16 0.01 12 1 0.02 -0.15 0.01 0.03 -0.15 0.01 0.03 -0.16 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 -0.01 0.00 0.00 0.03 0.01 -0.01 15 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.01 -0.01 0.01 0.00 0.00 0.03 -0.01 -0.01 18 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.838471644.037791763.94676 X 0.99984 0.00000 -0.01798 Y 0.00000 1.00000 -0.00001 Z 0.01798 0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05268 0.04910 Rotational constants (GHZ): 1.90005 1.09775 1.02313 1 imaginary frequencies ignored. Zero-point vibrational energy 469169.7 (Joules/Mol) 112.13426 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.55 160.93 239.54 299.02 308.60 (Kelvin) 326.29 371.82 514.82 651.12 745.08 803.09 822.74 1001.85 1108.62 1110.81 1140.14 1193.37 1235.75 1238.27 1342.81 1360.87 1378.17 1407.43 1419.96 1440.22 1450.65 1481.60 1503.70 1515.00 1537.58 1563.01 1595.36 1643.92 1645.34 1681.37 1688.51 1711.70 1715.28 1728.48 1829.87 1844.60 1848.50 1852.68 1872.77 1877.64 1937.65 1992.40 2077.30 2229.16 2299.62 3814.28 3822.89 3846.17 3880.60 3931.67 3933.48 3938.39 3944.33 3953.05 3960.39 3969.73 3985.60 Zero-point correction= 0.178697 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144336 Sum of electronic and zero-point Energies= 0.173264 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.563 94.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.801 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.236 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.063 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.749 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407502D-66 -66.389871 -152.868327 Total V=0 0.638285D+16 15.805015 36.392391 Vib (Bot) 0.930422D-80 -80.031320 -184.278924 Vib (Bot) 1 0.226558D+01 0.355180 0.817832 Vib (Bot) 2 0.183033D+01 0.262529 0.604495 Vib (Bot) 3 0.121182D+01 0.083437 0.192122 Vib (Bot) 4 0.956479D+00 -0.019324 -0.044496 Vib (Bot) 5 0.924325D+00 -0.034175 -0.078691 Vib (Bot) 6 0.869709D+00 -0.060626 -0.139597 Vib (Bot) 7 0.752163D+00 -0.123688 -0.284802 Vib (Bot) 8 0.512986D+00 -0.289894 -0.667507 Vib (Bot) 9 0.378149D+00 -0.422337 -0.972467 Vib (Bot) 10 0.312308D+00 -0.505417 -1.163765 Vib (Bot) 11 0.278939D+00 -0.554491 -1.276762 Vib (Bot) 12 0.268657D+00 -0.570802 -1.314320 Vib (V=0) 0.145736D+03 2.163565 4.981793 Vib (V=0) 1 0.282010D+01 0.450265 1.036773 Vib (V=0) 2 0.239739D+01 0.379739 0.874382 Vib (V=0) 3 0.181092D+01 0.257899 0.593833 Vib (V=0) 4 0.157928D+01 0.198460 0.456971 Vib (V=0) 5 0.155089D+01 0.190582 0.438831 Vib (V=0) 6 0.150319D+01 0.177014 0.407590 Vib (V=0) 7 0.140319D+01 0.147116 0.338747 Vib (V=0) 8 0.121635D+01 0.085058 0.195853 Vib (V=0) 9 0.112689D+01 0.051883 0.119466 Vib (V=0) 10 0.108952D+01 0.037236 0.085739 Vib (V=0) 11 0.107254D+01 0.030415 0.070034 Vib (V=0) 12 0.106761D+01 0.028411 0.065419 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594114D+06 5.773870 13.294827 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012671 -0.000002759 0.000006698 2 6 0.000018588 -0.000001849 0.000002523 3 6 0.000020764 0.000003776 -0.000002410 4 6 -0.000013980 0.000000673 0.000009285 5 1 -0.000001780 -0.000000639 -0.000001119 6 1 -0.000001334 0.000000768 -0.000000743 7 6 -0.000008578 -0.000016882 -0.000015851 8 1 0.000001924 0.000002541 0.000004931 9 6 -0.000010817 0.000015527 -0.000013017 10 1 0.000000335 -0.000001022 0.000002602 11 1 -0.000000153 0.000000275 0.000000177 12 1 -0.000000904 -0.000000570 -0.000002185 13 6 -0.000001703 0.000000715 0.000001364 14 1 0.000000052 0.000000428 0.000000112 15 1 -0.000000244 -0.000000497 0.000000162 16 6 -0.000000944 -0.000000786 0.000001456 17 1 -0.000000462 -0.000000333 -0.000000725 18 1 -0.000000480 0.000000419 0.000000402 19 8 0.000006188 -0.000001212 0.000002527 20 8 0.000005739 0.000001583 0.000002785 21 6 0.000000784 -0.000000223 0.000001500 22 1 0.000000253 -0.000000041 -0.000000681 23 1 -0.000000577 0.000000107 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020764 RMS 0.000006138 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017004 RMS 0.000002518 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 --- -0.08754 0.00102 0.00261 0.00423 0.00434 Eigenvalues --- 0.00722 0.00911 0.01043 0.01274 0.01339 Eigenvalues --- 0.01621 0.01932 0.01949 0.02066 0.02651 Eigenvalues --- 0.02736 0.02744 0.03008 0.03210 0.03525 Eigenvalues --- 0.04449 0.05008 0.05193 0.05427 0.05686 Eigenvalues --- 0.06151 0.06298 0.06628 0.06837 0.07211 Eigenvalues --- 0.07434 0.08549 0.08949 0.09011 0.10236 Eigenvalues --- 0.10252 0.10412 0.11457 0.13866 0.19738 Eigenvalues --- 0.21974 0.23074 0.23633 0.23941 0.24285 Eigenvalues --- 0.25062 0.25115 0.25161 0.25495 0.26572 Eigenvalues --- 0.26881 0.27570 0.28409 0.30890 0.31738 Eigenvalues --- 0.32666 0.33746 0.34365 0.37174 0.42070 Eigenvalues --- 0.48768 0.49870 0.58136 Eigenvectors required to have negative eigenvalues: R9 R4 D67 D61 D65 1 -0.52892 -0.46998 -0.19279 -0.19223 0.17470 D74 D63 R15 R10 R2 1 0.17151 0.16983 0.16042 -0.16023 -0.15235 Angle between quadratic step and forces= 80.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62797 -0.00001 0.00000 0.00000 0.00000 2.62797 R2 2.65762 -0.00001 0.00000 -0.00004 -0.00004 2.65757 R3 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R4 4.05254 0.00000 0.00000 -0.00005 -0.00005 4.05249 R5 4.46257 0.00000 0.00000 -0.00001 -0.00001 4.46256 R6 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R7 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R8 2.62797 -0.00002 0.00000 0.00000 0.00000 2.62797 R9 4.05267 0.00001 0.00000 -0.00018 -0.00018 4.05249 R10 4.46251 0.00000 0.00000 0.00005 0.00005 4.46256 R11 2.05900 0.00000 0.00000 0.00000 0.00000 2.05901 R12 2.84862 0.00000 0.00000 0.00001 0.00001 2.84863 R13 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R14 2.02849 0.00000 0.00000 -0.00001 -0.00001 2.02848 R15 2.64723 -0.00001 0.00000 0.00001 0.00001 2.64724 R16 2.66901 0.00000 0.00000 0.00000 0.00000 2.66901 R17 4.55931 0.00000 0.00000 -0.00007 -0.00007 4.55924 R18 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R19 2.66900 0.00000 0.00000 0.00001 0.00001 2.66901 R20 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R21 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R22 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R23 2.09493 0.00000 0.00000 0.00000 0.00000 2.09494 R24 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R25 2.74459 0.00000 0.00000 0.00000 0.00000 2.74458 R26 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R27 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R28 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A2 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A3 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A4 1.66908 0.00000 0.00000 -0.00006 -0.00006 1.66902 A5 1.54334 0.00000 0.00000 -0.00003 -0.00003 1.54331 A6 2.10637 0.00000 0.00000 -0.00001 -0.00001 2.10636 A7 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A8 1.71091 0.00000 0.00000 0.00000 0.00000 1.71090 A9 1.69707 0.00000 0.00000 0.00004 0.00004 1.69711 A10 2.14567 0.00000 0.00000 0.00003 0.00003 2.14570 A11 2.00367 0.00000 0.00000 0.00001 0.00001 2.00368 A12 1.66905 0.00000 0.00000 -0.00003 -0.00003 1.66902 A13 1.54333 0.00000 0.00000 -0.00002 -0.00002 1.54331 A14 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A15 2.09766 0.00000 0.00000 -0.00001 -0.00001 2.09765 A16 1.71089 0.00000 0.00000 0.00001 0.00001 1.71090 A17 1.69703 0.00000 0.00000 0.00008 0.00008 1.69711 A18 1.38651 0.00000 0.00000 0.00001 0.00001 1.38652 A19 2.14563 0.00000 0.00000 0.00007 0.00007 2.14570 A20 2.00370 0.00000 0.00000 -0.00001 -0.00001 2.00368 A21 2.05850 0.00000 0.00000 0.00000 0.00000 2.05849 A22 2.09698 0.00000 0.00000 0.00001 0.00001 2.09698 A23 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A24 1.88089 0.00000 0.00000 0.00000 0.00000 1.88089 A25 1.79136 0.00000 0.00000 -0.00010 -0.00010 1.79125 A26 2.30113 0.00000 0.00000 0.00005 0.00005 2.30118 A27 1.94097 0.00000 0.00000 -0.00001 -0.00001 1.94096 A28 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A29 1.46741 0.00000 0.00000 0.00001 0.00001 1.46742 A30 1.88089 0.00000 0.00000 0.00001 0.00001 1.88089 A31 1.79136 0.00000 0.00000 -0.00010 -0.00010 1.79125 A32 2.30118 0.00000 0.00000 0.00000 0.00000 2.30118 A33 1.90599 0.00000 0.00000 0.00000 0.00000 1.90598 A34 1.94097 0.00000 0.00000 -0.00001 -0.00001 1.94096 A35 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A36 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A37 1.96887 0.00000 0.00000 -0.00001 -0.00001 1.96886 A38 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A39 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A40 1.91227 0.00000 0.00000 0.00001 0.00001 1.91228 A41 1.96887 0.00000 0.00000 -0.00001 -0.00001 1.96886 A42 1.91821 0.00000 0.00000 -0.00001 -0.00001 1.91820 A43 1.88374 0.00000 0.00000 0.00002 0.00002 1.88375 A44 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A45 1.91227 0.00000 0.00000 0.00001 0.00001 1.91228 A46 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A47 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A48 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A49 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A50 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A51 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A52 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A53 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A54 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 D1 -1.15996 0.00000 0.00000 -0.00002 -0.00002 -1.15998 D2 -1.61498 0.00000 0.00000 -0.00003 -0.00003 -1.61501 D3 -2.95430 0.00000 0.00000 0.00003 0.00003 -2.95427 D4 0.61603 0.00000 0.00000 -0.00001 -0.00001 0.61602 D5 1.80823 0.00000 0.00000 -0.00004 -0.00004 1.80818 D6 1.35320 0.00000 0.00000 -0.00005 -0.00005 1.35315 D7 0.01388 0.00000 0.00000 0.00000 0.00000 0.01389 D8 -2.69897 0.00000 0.00000 -0.00003 -0.00003 -2.69900 D9 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D10 2.96998 0.00000 0.00000 0.00000 0.00000 2.96997 D11 -2.97002 0.00000 0.00000 0.00004 0.00004 -2.96997 D12 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D13 1.01687 0.00000 0.00000 0.00001 0.00001 1.01688 D14 3.02756 0.00000 0.00000 -0.00004 -0.00004 3.02752 D15 -3.13481 0.00000 0.00000 -0.00001 -0.00001 -3.13482 D16 -1.12412 0.00000 0.00000 -0.00006 -0.00006 -1.12418 D17 -1.10290 0.00000 0.00000 0.00001 0.00001 -1.10290 D18 0.90778 0.00000 0.00000 -0.00004 -0.00004 0.90774 D19 -0.58686 0.00000 0.00000 0.00003 0.00003 -0.58683 D20 -2.74966 0.00000 0.00000 0.00006 0.00006 -2.74961 D21 1.52832 0.00000 0.00000 0.00005 0.00005 1.52837 D22 1.17334 0.00000 0.00000 -0.00002 -0.00002 1.17332 D23 -0.98946 0.00000 0.00000 0.00001 0.00001 -0.98945 D24 -2.99466 0.00000 0.00000 0.00000 0.00000 -2.99466 D25 1.32980 0.00000 0.00000 0.00001 0.00001 1.32982 D26 -0.83300 0.00000 0.00000 0.00004 0.00004 -0.83296 D27 -2.83820 0.00000 0.00000 0.00004 0.00004 -2.83816 D28 2.95954 0.00000 0.00000 0.00000 0.00000 2.95954 D29 0.79674 0.00000 0.00000 0.00002 0.00002 0.79676 D30 -1.20846 0.00000 0.00000 0.00002 0.00002 -1.20844 D31 1.15994 0.00000 0.00000 0.00003 0.00003 1.15998 D32 -1.80824 0.00000 0.00000 0.00005 0.00005 -1.80818 D33 1.61498 0.00000 0.00000 0.00003 0.00003 1.61501 D34 -1.35321 0.00000 0.00000 0.00005 0.00005 -1.35315 D35 2.95425 0.00000 0.00000 0.00003 0.00003 2.95427 D36 -0.01394 0.00000 0.00000 0.00005 0.00005 -0.01389 D37 -0.61599 0.00000 0.00000 -0.00004 -0.00004 -0.61602 D38 2.69902 0.00000 0.00000 -0.00001 -0.00001 2.69900 D39 -1.01686 0.00000 0.00000 -0.00003 -0.00003 -1.01688 D40 -3.02754 0.00000 0.00000 0.00002 0.00002 -3.02752 D41 3.13484 0.00000 0.00000 -0.00002 -0.00002 3.13482 D42 1.12415 0.00000 0.00000 0.00003 0.00003 1.12418 D43 1.10292 0.00000 0.00000 -0.00003 -0.00003 1.10290 D44 -0.90776 0.00000 0.00000 0.00002 0.00002 -0.90774 D45 2.74957 0.00000 0.00000 0.00004 0.00004 2.74961 D46 -1.52841 0.00000 0.00000 0.00004 0.00004 -1.52837 D47 0.58678 0.00000 0.00000 0.00005 0.00005 0.58683 D48 0.98943 0.00000 0.00000 0.00003 0.00003 0.98945 D49 2.99463 0.00000 0.00000 0.00003 0.00003 2.99466 D50 -1.17336 0.00000 0.00000 0.00004 0.00004 -1.17332 D51 0.83295 0.00000 0.00000 0.00001 0.00001 0.83296 D52 2.83815 0.00000 0.00000 0.00001 0.00001 2.83816 D53 -1.32984 0.00000 0.00000 0.00003 0.00003 -1.32982 D54 -0.79674 0.00000 0.00000 -0.00002 -0.00002 -0.79676 D55 1.20846 0.00000 0.00000 -0.00002 -0.00002 1.20844 D56 -2.95953 0.00000 0.00000 -0.00001 -0.00001 -2.95954 D57 -2.29038 0.00000 0.00000 -0.00001 -0.00001 -2.29040 D58 0.33417 0.00000 0.00000 -0.00002 -0.00002 0.33415 D59 1.45856 0.00000 0.00000 -0.00009 -0.00009 1.45848 D60 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D61 -1.80638 0.00000 0.00000 -0.00016 -0.00016 -1.80654 D62 1.93358 0.00000 0.00000 -0.00011 -0.00011 1.93347 D63 1.80648 0.00000 0.00000 0.00006 0.00006 1.80654 D64 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D65 -2.54312 0.00000 0.00000 -0.00006 -0.00006 -2.54317 D66 -1.93360 0.00000 0.00000 0.00013 0.00013 -1.93347 D67 2.54322 0.00000 0.00000 -0.00004 -0.00004 2.54318 D68 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D69 -1.95617 0.00000 0.00000 -0.00005 -0.00005 -1.95621 D70 2.71088 0.00000 0.00000 -0.00002 -0.00002 2.71085 D71 0.03627 0.00000 0.00000 -0.00010 -0.00010 0.03617 D72 1.95617 0.00000 0.00000 0.00004 0.00004 1.95621 D73 -0.03625 0.00000 0.00000 0.00008 0.00008 -0.03617 D74 -2.71097 0.00000 0.00000 0.00012 0.00012 -2.71085 D75 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D76 2.15624 0.00000 0.00000 -0.00007 -0.00007 2.15617 D77 -2.09885 0.00000 0.00000 -0.00007 -0.00007 -2.09891 D78 -2.15614 0.00000 0.00000 -0.00003 -0.00003 -2.15617 D79 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D80 2.02816 0.00000 0.00000 -0.00006 -0.00006 2.02810 D81 2.09895 0.00000 0.00000 -0.00004 -0.00004 2.09891 D82 -2.02804 0.00000 0.00000 -0.00007 -0.00007 -2.02810 D83 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D84 0.05736 0.00000 0.00000 -0.00014 -0.00014 0.05722 D85 2.08580 0.00000 0.00000 -0.00014 -0.00014 2.08566 D86 -1.98666 0.00000 0.00000 -0.00014 -0.00014 -1.98680 D87 -0.05737 0.00000 0.00000 0.00014 0.00014 -0.05722 D88 -2.08581 0.00000 0.00000 0.00015 0.00015 -2.08566 D89 1.98665 0.00000 0.00000 0.00015 0.00015 1.98680 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000216 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-1.741087D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4064 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1445 -DE/DX = 0.0 ! ! R5 R(2,8) 2.3615 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5074 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1446 -DE/DX = 0.0 ! ! R10 R(3,10) 2.3615 -DE/DX = 0.0 ! ! R11 R(3,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(3,13) 1.5074 -DE/DX = 0.0 ! ! R13 R(4,6) 1.0853 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0734 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4009 -DE/DX = 0.0 ! ! R16 R(7,20) 1.4124 -DE/DX = 0.0 ! ! R17 R(8,12) 2.4127 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R19 R(9,19) 1.4124 -DE/DX = 0.0 ! ! R20 R(13,14) 1.1086 -DE/DX = 0.0 ! ! R21 R(13,15) 1.1101 -DE/DX = 0.0 ! ! R22 R(13,16) 1.541 -DE/DX = 0.0 ! ! R23 R(16,17) 1.1086 -DE/DX = 0.0 ! ! R24 R(16,18) 1.1101 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9427 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.155 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1482 -DE/DX = 0.0 ! ! A4 A(1,2,7) 95.6312 -DE/DX = 0.0 ! ! A5 A(1,2,8) 88.4269 -DE/DX = 0.0 ! ! A6 A(1,2,12) 120.6861 -DE/DX = 0.0 ! ! A7 A(1,2,16) 120.1858 -DE/DX = 0.0 ! ! A8 A(7,2,12) 98.0277 -DE/DX = 0.0 ! ! A9 A(7,2,16) 97.2351 -DE/DX = 0.0 ! ! A10 A(8,2,16) 122.938 -DE/DX = 0.0 ! ! A11 A(12,2,16) 114.8019 -DE/DX = 0.0 ! ! A12 A(4,3,9) 95.6295 -DE/DX = 0.0 ! ! A13 A(4,3,10) 88.4261 -DE/DX = 0.0 ! ! A14 A(4,3,11) 120.6856 -DE/DX = 0.0 ! ! A15 A(4,3,13) 120.1869 -DE/DX = 0.0 ! ! A16 A(9,3,11) 98.0267 -DE/DX = 0.0 ! ! A17 A(9,3,13) 97.2328 -DE/DX = 0.0 ! ! A18 A(10,3,11) 79.4413 -DE/DX = 0.0 ! ! A19 A(10,3,13) 122.9356 -DE/DX = 0.0 ! ! A20 A(11,3,13) 114.8033 -DE/DX = 0.0 ! ! A21 A(1,4,3) 117.9432 -DE/DX = 0.0 ! ! A22 A(1,4,6) 120.148 -DE/DX = 0.0 ! ! A23 A(3,4,6) 121.1546 -DE/DX = 0.0 ! ! A24 A(2,7,9) 107.7672 -DE/DX = 0.0 ! ! A25 A(2,7,20) 102.6372 -DE/DX = 0.0 ! ! A26 A(8,7,9) 131.8448 -DE/DX = 0.0 ! ! A27 A(8,7,20) 111.2094 -DE/DX = 0.0 ! ! A28 A(9,7,20) 109.2048 -DE/DX = 0.0 ! ! A29 A(7,8,12) 84.0765 -DE/DX = 0.0 ! ! A30 A(3,9,7) 107.7668 -DE/DX = 0.0 ! ! A31 A(3,9,19) 102.6371 -DE/DX = 0.0 ! ! A32 A(7,9,10) 131.8479 -DE/DX = 0.0 ! ! A33 A(7,9,19) 109.205 -DE/DX = 0.0 ! ! A34 A(10,9,19) 111.2096 -DE/DX = 0.0 ! ! A35 A(3,13,14) 109.9048 -DE/DX = 0.0 ! ! A36 A(3,13,15) 107.9309 -DE/DX = 0.0 ! ! A37 A(3,13,16) 112.8078 -DE/DX = 0.0 ! ! A38 A(14,13,15) 105.7649 -DE/DX = 0.0 ! ! A39 A(14,13,16) 110.59 -DE/DX = 0.0 ! ! A40 A(15,13,16) 109.5651 -DE/DX = 0.0 ! ! A41 A(2,16,13) 112.8081 -DE/DX = 0.0 ! ! A42 A(2,16,17) 109.9055 -DE/DX = 0.0 ! ! A43 A(2,16,18) 107.9301 -DE/DX = 0.0 ! ! A44 A(13,16,17) 110.5901 -DE/DX = 0.0 ! ! A45 A(13,16,18) 109.5649 -DE/DX = 0.0 ! ! A46 A(17,16,18) 105.7649 -DE/DX = 0.0 ! ! A47 A(9,19,21) 107.402 -DE/DX = 0.0 ! ! A48 A(7,20,21) 107.402 -DE/DX = 0.0 ! ! A49 A(19,21,20) 106.6725 -DE/DX = 0.0 ! ! A50 A(19,21,22) 108.206 -DE/DX = 0.0 ! ! A51 A(19,21,23) 108.7399 -DE/DX = 0.0 ! ! A52 A(20,21,22) 108.2061 -DE/DX = 0.0 ! ! A53 A(20,21,23) 108.7401 -DE/DX = 0.0 ! ! A54 A(22,21,23) 115.8998 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.4606 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -92.5315 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -169.269 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 35.2962 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 103.6037 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 77.5328 -DE/DX = 0.0 ! ! D7 D(5,1,2,12) 0.7954 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -154.6395 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0012 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 170.1671 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -170.1695 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.0011 -DE/DX = 0.0 ! ! D13 D(1,2,7,9) 58.2624 -DE/DX = 0.0 ! ! D14 D(1,2,7,20) 173.4663 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.6111 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.4072 -DE/DX = 0.0 ! ! D17 D(16,2,7,9) -63.1917 -DE/DX = 0.0 ! ! D18 D(16,2,7,20) 52.0121 -DE/DX = 0.0 ! ! D19 D(1,2,16,13) -33.6247 -DE/DX = 0.0 ! ! D20 D(1,2,16,17) -157.5441 -DE/DX = 0.0 ! ! D21 D(1,2,16,18) 87.5664 -DE/DX = 0.0 ! ! D22 D(7,2,16,13) 67.2274 -DE/DX = 0.0 ! ! D23 D(7,2,16,17) -56.692 -DE/DX = 0.0 ! ! D24 D(7,2,16,18) -171.5815 -DE/DX = 0.0 ! ! D25 D(8,2,16,13) 76.192 -DE/DX = 0.0 ! ! D26 D(8,2,16,17) -47.7274 -DE/DX = 0.0 ! ! D27 D(8,2,16,18) -162.6169 -DE/DX = 0.0 ! ! D28 D(12,2,16,13) 169.5691 -DE/DX = 0.0 ! ! D29 D(12,2,16,17) 45.6497 -DE/DX = 0.0 ! ! D30 D(12,2,16,18) -69.2398 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 66.4599 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) -103.6045 -DE/DX = 0.0 ! ! D33 D(10,3,4,1) 92.5313 -DE/DX = 0.0 ! ! D34 D(10,3,4,6) -77.5331 -DE/DX = 0.0 ! ! D35 D(11,3,4,1) 169.2658 -DE/DX = 0.0 ! ! D36 D(11,3,4,6) -0.7985 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -35.2934 -DE/DX = 0.0 ! ! D38 D(13,3,4,6) 154.6422 -DE/DX = 0.0 ! ! D39 D(4,3,9,7) -58.2616 -DE/DX = 0.0 ! ! D40 D(4,3,9,19) -173.4655 -DE/DX = 0.0 ! ! D41 D(11,3,9,7) 179.613 -DE/DX = 0.0 ! ! D42 D(11,3,9,19) 64.4092 -DE/DX = 0.0 ! ! D43 D(13,3,9,7) 63.1929 -DE/DX = 0.0 ! ! D44 D(13,3,9,19) -52.0109 -DE/DX = 0.0 ! ! D45 D(4,3,13,14) 157.5389 -DE/DX = 0.0 ! ! D46 D(4,3,13,15) -87.5714 -DE/DX = 0.0 ! ! D47 D(4,3,13,16) 33.6202 -DE/DX = 0.0 ! ! D48 D(9,3,13,14) 56.6899 -DE/DX = 0.0 ! ! D49 D(9,3,13,15) 171.5796 -DE/DX = 0.0 ! ! D50 D(9,3,13,16) -67.2287 -DE/DX = 0.0 ! ! D51 D(10,3,13,14) 47.7243 -DE/DX = 0.0 ! ! D52 D(10,3,13,15) 162.614 -DE/DX = 0.0 ! ! D53 D(10,3,13,16) -76.1943 -DE/DX = 0.0 ! ! D54 D(11,3,13,14) -45.6498 -DE/DX = 0.0 ! ! D55 D(11,3,13,15) 69.2399 -DE/DX = 0.0 ! ! D56 D(11,3,13,16) -169.5684 -DE/DX = 0.0 ! ! D57 D(9,7,8,12) -131.2292 -DE/DX = 0.0 ! ! D58 D(12,7,8,2) 19.1466 -DE/DX = 0.0 ! ! D59 D(20,7,8,12) 83.5694 -DE/DX = 0.0 ! ! D60 D(2,7,9,3) -0.0003 -DE/DX = 0.0 ! ! D61 D(2,7,9,10) -103.4977 -DE/DX = 0.0 ! ! D62 D(2,7,9,19) 110.7861 -DE/DX = 0.0 ! ! D63 D(8,7,9,3) 103.5037 -DE/DX = 0.0 ! ! D64 D(8,7,9,10) 0.0063 -DE/DX = 0.0 ! ! D65 D(8,7,9,19) -145.7099 -DE/DX = 0.0 ! ! D66 D(20,7,9,3) -110.787 -DE/DX = 0.0 ! ! D67 D(20,7,9,10) 145.7156 -DE/DX = 0.0 ! ! D68 D(20,7,9,19) -0.0005 -DE/DX = 0.0 ! ! D69 D(2,7,20,21) -112.08 -DE/DX = 0.0 ! ! D70 D(8,7,20,21) 155.3217 -DE/DX = 0.0 ! ! D71 D(9,7,20,21) 2.0779 -DE/DX = 0.0 ! ! D72 D(3,9,19,21) 112.0804 -DE/DX = 0.0 ! ! D73 D(7,9,19,21) -2.0771 -DE/DX = 0.0 ! ! D74 D(10,9,19,21) -155.3273 -DE/DX = 0.0 ! ! D75 D(3,13,16,2) 0.0025 -DE/DX = 0.0 ! ! D76 D(3,13,16,17) 123.5436 -DE/DX = 0.0 ! ! D77 D(3,13,16,18) -120.255 -DE/DX = 0.0 ! ! D78 D(14,13,16,2) -123.5376 -DE/DX = 0.0 ! ! D79 D(14,13,16,17) 0.0036 -DE/DX = 0.0 ! ! D80 D(14,13,16,18) 116.2049 -DE/DX = 0.0 ! ! D81 D(15,13,16,2) 120.2609 -DE/DX = 0.0 ! ! D82 D(15,13,16,17) -116.1979 -DE/DX = 0.0 ! ! D83 D(15,13,16,18) 0.0034 -DE/DX = 0.0 ! ! D84 D(9,19,21,20) 3.2865 -DE/DX = 0.0 ! ! D85 D(9,19,21,22) 119.5077 -DE/DX = 0.0 ! ! D86 D(9,19,21,23) -113.827 -DE/DX = 0.0 ! ! D87 D(7,20,21,19) -3.2868 -DE/DX = 0.0 ! ! D88 D(7,20,21,22) -119.5079 -DE/DX = 0.0 ! ! D89 D(7,20,21,23) 113.8265 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C9H12O2|QL2415|15-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.4517610345,1.1042764031,0.0084624217|C,-2. 3885324003,1.7407554321,0.8154919209|C,-2.3749800462,-0.9686360255,0.7 800745461|C,-1.4447379439,-0.3019365122,-0.0099277705|H,-0.8559817622, 1.6617669711,-0.7072379548|H,-0.843527398,-0.8345411343,-0.7398973877| C,-4.1019063295,1.0923473875,-0.2993407703|H,-3.8412455556,1.819565532 1,-1.0446318183|C,-4.0949326344,-0.3083707088,-0.3176648746|H,-3.82707 3045,-1.0132550412,-1.0816223637|H,-2.5285208267,-2.0419436654,0.67230 36888|H,-2.5527745227,2.8149357009,0.7358500968|C,-2.7759709151,-0.403 7466013,2.1188942753|H,-3.7670161146,-0.802466094,2.4152604595|H,-2.05 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EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 16:57:07 2017.