Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8232. 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 02-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-20-exo-631.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.20743 -0.66563 0. C -1.10799 -1.19547 -1.45399 C -1.10808 1.40928 -1.45314 C -1.20729 0.87848 0.00051 H -0.36081 -1.0531 0.5925 H -2.12587 1.27315 0.47066 C -2.31877 -0.67165 -2.27485 H -2.35701 -1.12361 -3.2844 C -2.31875 0.88586 -2.27446 H -2.3567 1.33836 -3.28383 H -1.08264 2.51607 -1.46387 H -1.08239 -2.30224 -1.46544 C 0.12019 0.7782 -2.08287 H 0.90053 1.41565 -2.46653 C 0.12022 -0.56385 -2.08332 H 0.90059 -1.20101 -2.46741 O -3.57635 -1.05083 -1.67539 O -3.57655 1.26468 -1.67532 C -4.19577 0.10688 -1.08748 H -5.25076 0.10684 -1.39683 H -4.02004 0.10675 -0.00254 H -0.36049 1.26541 0.59308 H -2.1261 -1.06053 0.46974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 estimate D2E/DX2 ! ! R2 R(1,4) 1.5441 estimate D2E/DX2 ! ! R3 R(1,5) 1.1036 estimate D2E/DX2 ! ! R4 R(1,23) 1.1048 estimate D2E/DX2 ! ! R5 R(2,7) 1.5538 estimate D2E/DX2 ! ! R6 R(2,12) 1.1071 estimate D2E/DX2 ! ! R7 R(2,15) 1.5177 estimate D2E/DX2 ! ! R8 R(3,4) 1.5507 estimate D2E/DX2 ! ! R9 R(3,9) 1.5538 estimate D2E/DX2 ! ! R10 R(3,11) 1.1071 estimate D2E/DX2 ! ! R11 R(3,13) 1.5177 estimate D2E/DX2 ! ! R12 R(4,6) 1.1048 estimate D2E/DX2 ! ! R13 R(4,22) 1.1036 estimate D2E/DX2 ! ! R14 R(7,8) 1.1068 estimate D2E/DX2 ! ! R15 R(7,9) 1.5575 estimate D2E/DX2 ! ! R16 R(7,17) 1.4438 estimate D2E/DX2 ! ! R17 R(9,10) 1.1068 estimate D2E/DX2 ! ! R18 R(9,18) 1.4438 estimate D2E/DX2 ! ! R19 R(13,14) 1.0782 estimate D2E/DX2 ! ! R20 R(13,15) 1.3421 estimate D2E/DX2 ! ! R21 R(15,16) 1.0782 estimate D2E/DX2 ! ! R22 R(17,19) 1.4386 estimate D2E/DX2 ! ! R23 R(18,19) 1.4386 estimate D2E/DX2 ! ! R24 R(19,20) 1.0994 estimate D2E/DX2 ! ! R25 R(19,21) 1.0991 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.9971 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.5264 estimate D2E/DX2 ! ! A3 A(2,1,23) 109.2603 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.539 estimate D2E/DX2 ! ! A5 A(4,1,23) 110.939 estimate D2E/DX2 ! ! A6 A(5,1,23) 106.5075 estimate D2E/DX2 ! ! A7 A(1,2,7) 109.2806 estimate D2E/DX2 ! ! A8 A(1,2,12) 110.655 estimate D2E/DX2 ! ! A9 A(1,2,15) 107.3674 estimate D2E/DX2 ! ! A10 A(7,2,12) 110.461 estimate D2E/DX2 ! ! A11 A(7,2,15) 105.7385 estimate D2E/DX2 ! ! A12 A(12,2,15) 113.1431 estimate D2E/DX2 ! ! A13 A(4,3,9) 109.2902 estimate D2E/DX2 ! ! A14 A(4,3,11) 110.6556 estimate D2E/DX2 ! ! A15 A(4,3,13) 107.3612 estimate D2E/DX2 ! ! A16 A(9,3,11) 110.4594 estimate D2E/DX2 ! ! A17 A(9,3,13) 105.7344 estimate D2E/DX2 ! ! A18 A(11,3,13) 113.1449 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.9985 estimate D2E/DX2 ! ! A20 A(1,4,6) 110.9343 estimate D2E/DX2 ! ! A21 A(1,4,22) 110.5396 estimate D2E/DX2 ! ! A22 A(3,4,6) 109.2584 estimate D2E/DX2 ! ! A23 A(3,4,22) 109.5259 estimate D2E/DX2 ! ! A24 A(6,4,22) 106.5127 estimate D2E/DX2 ! ! A25 A(2,7,8) 111.787 estimate D2E/DX2 ! ! A26 A(2,7,9) 109.6933 estimate D2E/DX2 ! ! A27 A(2,7,17) 111.7688 estimate D2E/DX2 ! ! A28 A(8,7,9) 114.1159 estimate D2E/DX2 ! ! A29 A(8,7,17) 103.9679 estimate D2E/DX2 ! ! A30 A(9,7,17) 105.22 estimate D2E/DX2 ! ! A31 A(3,9,7) 109.6947 estimate D2E/DX2 ! ! A32 A(3,9,10) 111.7809 estimate D2E/DX2 ! ! A33 A(3,9,18) 111.7808 estimate D2E/DX2 ! ! A34 A(7,9,10) 114.1173 estimate D2E/DX2 ! ! A35 A(7,9,18) 105.2165 estimate D2E/DX2 ! ! A36 A(10,9,18) 103.9634 estimate D2E/DX2 ! ! A37 A(3,13,14) 119.1787 estimate D2E/DX2 ! ! A38 A(3,13,15) 114.58 estimate D2E/DX2 ! ! A39 A(14,13,15) 126.2348 estimate D2E/DX2 ! ! A40 A(2,15,13) 114.5824 estimate D2E/DX2 ! ! A41 A(2,15,16) 119.1768 estimate D2E/DX2 ! ! A42 A(13,15,16) 126.2342 estimate D2E/DX2 ! ! A43 A(7,17,19) 109.4728 estimate D2E/DX2 ! ! A44 A(9,18,19) 109.475 estimate D2E/DX2 ! ! A45 A(17,19,18) 107.1783 estimate D2E/DX2 ! ! A46 A(17,19,20) 107.3464 estimate D2E/DX2 ! ! A47 A(17,19,21) 109.5406 estimate D2E/DX2 ! ! A48 A(18,19,20) 107.3436 estimate D2E/DX2 ! ! A49 A(18,19,21) 109.5511 estimate D2E/DX2 ! ! A50 A(20,19,21) 115.5426 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.529 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 178.6241 estimate D2E/DX2 ! ! D3 D(4,1,2,15) 54.7071 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 178.7897 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 56.9428 estimate D2E/DX2 ! ! D6 D(5,1,2,15) -66.9742 estimate D2E/DX2 ! ! D7 D(23,1,2,7) 62.4769 estimate D2E/DX2 ! ! D8 D(23,1,2,12) -59.3699 estimate D2E/DX2 ! ! D9 D(23,1,2,15) 176.7131 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0128 estimate D2E/DX2 ! ! D11 D(2,1,4,6) 121.0119 estimate D2E/DX2 ! ! D12 D(2,1,4,22) -121.0638 estimate D2E/DX2 ! ! D13 D(5,1,4,3) 121.0887 estimate D2E/DX2 ! ! D14 D(5,1,4,6) -117.9122 estimate D2E/DX2 ! ! D15 D(5,1,4,22) 0.0121 estimate D2E/DX2 ! ! D16 D(23,1,4,3) -120.9909 estimate D2E/DX2 ! ! D17 D(23,1,4,6) 0.0083 estimate D2E/DX2 ! ! D18 D(23,1,4,22) 117.9325 estimate D2E/DX2 ! ! D19 D(1,2,7,8) -173.0394 estimate D2E/DX2 ! ! D20 D(1,2,7,9) 59.3412 estimate D2E/DX2 ! ! D21 D(1,2,7,17) -56.9656 estimate D2E/DX2 ! ! D22 D(12,2,7,8) -51.0757 estimate D2E/DX2 ! ! D23 D(12,2,7,9) -178.6951 estimate D2E/DX2 ! ! D24 D(12,2,7,17) 64.9981 estimate D2E/DX2 ! ! D25 D(15,2,7,8) 71.6748 estimate D2E/DX2 ! ! D26 D(15,2,7,9) -55.9446 estimate D2E/DX2 ! ! D27 D(15,2,7,17) -172.2515 estimate D2E/DX2 ! ! D28 D(1,2,15,13) -57.5126 estimate D2E/DX2 ! ! D29 D(1,2,15,16) 121.6144 estimate D2E/DX2 ! ! D30 D(7,2,15,13) 59.0761 estimate D2E/DX2 ! ! D31 D(7,2,15,16) -121.7969 estimate D2E/DX2 ! ! D32 D(12,2,15,13) -179.8981 estimate D2E/DX2 ! ! D33 D(12,2,15,16) -0.7711 estimate D2E/DX2 ! ! D34 D(9,3,4,1) 59.5052 estimate D2E/DX2 ! ! D35 D(9,3,4,6) -62.4946 estimate D2E/DX2 ! ! D36 D(9,3,4,22) -178.8122 estimate D2E/DX2 ! ! D37 D(11,3,4,1) -178.6432 estimate D2E/DX2 ! ! D38 D(11,3,4,6) 59.3571 estimate D2E/DX2 ! ! D39 D(11,3,4,22) -56.9605 estimate D2E/DX2 ! ! D40 D(13,3,4,1) -54.7278 estimate D2E/DX2 ! ! D41 D(13,3,4,6) -176.7275 estimate D2E/DX2 ! ! D42 D(13,3,4,22) 66.9549 estimate D2E/DX2 ! ! D43 D(4,3,9,7) -59.3218 estimate D2E/DX2 ! ! D44 D(4,3,9,10) 173.0605 estimate D2E/DX2 ! ! D45 D(4,3,9,18) 56.9887 estimate D2E/DX2 ! ! D46 D(11,3,9,7) 178.7083 estimate D2E/DX2 ! ! D47 D(11,3,9,10) 51.0907 estimate D2E/DX2 ! ! D48 D(11,3,9,18) -64.9811 estimate D2E/DX2 ! ! D49 D(13,3,9,7) 55.9592 estimate D2E/DX2 ! ! D50 D(13,3,9,10) -71.6584 estimate D2E/DX2 ! ! D51 D(13,3,9,18) 172.2698 estimate D2E/DX2 ! ! D52 D(4,3,13,14) -121.6098 estimate D2E/DX2 ! ! D53 D(4,3,13,15) 57.5196 estimate D2E/DX2 ! ! D54 D(9,3,13,14) 121.7954 estimate D2E/DX2 ! ! D55 D(9,3,13,15) -59.0752 estimate D2E/DX2 ! ! D56 D(11,3,13,14) 0.7733 estimate D2E/DX2 ! ! D57 D(11,3,13,15) 179.9027 estimate D2E/DX2 ! ! D58 D(2,7,9,3) -0.0097 estimate D2E/DX2 ! ! D59 D(2,7,9,10) 126.2931 estimate D2E/DX2 ! ! D60 D(2,7,9,18) -120.3937 estimate D2E/DX2 ! ! D61 D(8,7,9,3) -126.3185 estimate D2E/DX2 ! ! D62 D(8,7,9,10) -0.0157 estimate D2E/DX2 ! ! D63 D(8,7,9,18) 113.2975 estimate D2E/DX2 ! ! D64 D(17,7,9,3) 120.3614 estimate D2E/DX2 ! ! D65 D(17,7,9,10) -113.3358 estimate D2E/DX2 ! ! D66 D(17,7,9,18) -0.0226 estimate D2E/DX2 ! ! D67 D(2,7,17,19) 107.7747 estimate D2E/DX2 ! ! D68 D(8,7,17,19) -131.4838 estimate D2E/DX2 ! ! D69 D(9,7,17,19) -11.2181 estimate D2E/DX2 ! ! D70 D(3,9,18,19) -107.7427 estimate D2E/DX2 ! ! D71 D(7,9,18,19) 11.256 estimate D2E/DX2 ! ! D72 D(10,9,18,19) 131.5197 estimate D2E/DX2 ! ! D73 D(3,13,15,2) -0.002 estimate D2E/DX2 ! ! D74 D(3,13,15,16) -179.057 estimate D2E/DX2 ! ! D75 D(14,13,15,2) 179.0557 estimate D2E/DX2 ! ! D76 D(14,13,15,16) 0.0007 estimate D2E/DX2 ! ! D77 D(7,17,19,18) 18.4606 estimate D2E/DX2 ! ! D78 D(7,17,19,20) 133.5131 estimate D2E/DX2 ! ! D79 D(7,17,19,21) -100.3162 estimate D2E/DX2 ! ! D80 D(9,18,19,17) -18.4768 estimate D2E/DX2 ! ! D81 D(9,18,19,20) -133.5312 estimate D2E/DX2 ! ! D82 D(9,18,19,21) 100.2932 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207430 -0.665635 0.000000 2 6 0 -1.107988 -1.195467 -1.453989 3 6 0 -1.108083 1.409278 -1.453138 4 6 0 -1.207293 0.878477 0.000506 5 1 0 -0.360811 -1.053099 0.592502 6 1 0 -2.125872 1.273148 0.470655 7 6 0 -2.318768 -0.671654 -2.274846 8 1 0 -2.357010 -1.123613 -3.284402 9 6 0 -2.318747 0.885859 -2.274463 10 1 0 -2.356701 1.338356 -3.283834 11 1 0 -1.082640 2.516073 -1.463872 12 1 0 -1.082394 -2.302244 -1.465437 13 6 0 0.120193 0.778198 -2.082866 14 1 0 0.900528 1.415647 -2.466525 15 6 0 0.120219 -0.563855 -2.083320 16 1 0 0.900591 -1.201006 -2.467405 17 8 0 -3.576353 -1.050826 -1.675393 18 8 0 -3.576550 1.264678 -1.675323 19 6 0 -4.195769 0.106883 -1.087479 20 1 0 -5.250763 0.106841 -1.396828 21 1 0 -4.020043 0.106754 -0.002535 22 1 0 -0.360488 1.265411 0.593078 23 1 0 -2.126104 -1.060530 0.469736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550708 0.000000 3 C 2.535102 2.604745 0.000000 4 C 1.544112 2.535086 1.550701 0.000000 5 H 1.103608 2.183270 3.287303 2.190428 0.000000 6 H 2.196345 3.291565 2.180689 1.104804 2.922621 7 C 2.531804 1.553761 2.543863 2.969092 3.492962 8 H 3.509783 2.217122 3.365841 4.015076 4.361212 9 C 2.969064 2.543822 1.553786 2.531969 3.976501 10 H 4.015018 3.365691 2.217098 3.509917 4.972787 11 H 3.504534 3.711640 1.107139 2.200378 4.181949 12 H 2.200370 1.107132 3.711631 3.504508 2.513197 13 C 2.861043 2.408167 1.517722 2.472390 3.277592 14 H 3.854733 3.446343 2.249780 3.289028 4.128357 15 C 2.472495 1.517723 2.408134 2.860934 2.762385 16 H 3.289143 2.249763 3.446316 3.854609 3.313011 17 O 2.926963 2.482492 3.491972 3.484723 3.934852 18 O 3.485046 3.492148 2.482661 2.927616 4.566848 19 C 3.272547 3.371177 3.371015 3.272622 4.344513 20 H 4.346998 4.343024 4.342961 4.347139 5.405046 21 H 2.916742 3.504649 3.504330 2.916698 3.884496 22 H 2.190432 3.287120 2.183254 1.103602 2.318510 23 H 1.104788 2.180708 3.291468 2.196392 1.769572 6 7 8 9 10 6 H 0.000000 7 C 3.370050 0.000000 8 H 4.460756 1.106767 0.000000 9 C 2.779005 1.557513 2.249315 0.000000 10 H 3.762143 2.249363 2.461969 1.106808 0.000000 11 H 2.524993 3.513872 4.264465 2.200594 2.514460 12 H 4.197705 2.200588 2.514448 3.513843 4.264316 13 C 3.436605 2.843846 3.346208 2.448822 2.809111 14 H 4.219766 3.841540 4.210501 3.268225 3.359093 15 C 3.865526 2.448869 2.809375 2.843723 3.345859 16 H 4.890104 3.268266 3.359381 3.841402 4.210091 17 O 3.479982 1.443827 2.020150 2.385625 3.127751 18 O 2.590320 2.385545 3.127355 1.443794 2.020091 19 C 2.841202 2.353528 3.117952 2.353497 3.118120 20 H 3.822657 3.158095 3.667528 3.158137 3.667835 21 H 2.274262 2.943408 3.879450 2.943309 3.879494 22 H 1.769641 3.976439 4.972765 3.493083 4.361265 23 H 2.333678 2.778682 3.761761 3.369892 4.460618 11 12 13 14 15 11 H 0.000000 12 H 4.818317 0.000000 13 C 2.202310 3.364009 0.000000 14 H 2.479759 4.330920 1.078174 0.000000 15 C 3.364007 2.202284 1.342053 2.161980 0.000000 16 H 4.330931 2.479696 2.161976 2.616653 1.078176 17 O 4.357306 2.798207 4.144372 5.172218 3.750759 18 O 2.798265 4.357499 3.750822 4.548958 4.144405 19 C 3.954420 3.954725 4.479842 5.439382 4.479882 20 H 4.814784 4.814945 5.456055 6.379311 5.456056 21 H 4.070462 4.071012 4.681898 5.656542 4.682003 22 H 2.513305 4.181721 2.762084 3.312688 3.277255 23 H 4.197588 2.525090 3.865559 4.890152 3.436677 16 17 18 19 20 16 H 0.000000 17 O 4.548941 0.000000 18 O 5.172213 2.315504 0.000000 19 C 5.439454 1.438614 1.438569 0.000000 20 H 6.379322 2.054614 2.054540 1.099413 0.000000 21 H 5.656718 2.082140 2.082233 1.099083 1.859765 22 H 4.127964 4.566476 3.935568 4.344633 5.405257 23 H 4.219883 2.589381 3.480182 2.841001 3.822344 21 22 23 21 H 0.000000 22 H 3.884531 0.000000 23 H 2.274334 2.922775 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693630 -0.772526 1.424002 2 6 0 0.793072 -1.302358 -0.029987 3 6 0 0.792977 1.302387 -0.029136 4 6 0 0.693767 0.771586 1.424508 5 1 0 1.540249 -1.159990 2.016504 6 1 0 -0.224812 1.166257 1.894657 7 6 0 -0.417708 -0.778545 -0.850844 8 1 0 -0.455950 -1.230504 -1.860400 9 6 0 -0.417687 0.778968 -0.850461 10 1 0 -0.455641 1.231465 -1.859832 11 1 0 0.818420 2.409182 -0.039870 12 1 0 0.818666 -2.409135 -0.041435 13 6 0 2.021253 0.671307 -0.658864 14 1 0 2.801588 1.308756 -1.042523 15 6 0 2.021279 -0.670746 -0.659318 16 1 0 2.801651 -1.307897 -1.043403 17 8 0 -1.675293 -1.157717 -0.251391 18 8 0 -1.675490 1.157787 -0.251321 19 6 0 -2.294709 -0.000008 0.336523 20 1 0 -3.349703 -0.000049 0.027174 21 1 0 -2.118983 -0.000137 1.421467 22 1 0 1.540572 1.158520 2.017080 23 1 0 -0.225044 -1.167421 1.893738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948949 1.1848456 1.0821317 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.310770670104 -1.459862683756 2.690973815727 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.310770670104 -1.459862683756 2.690973815727 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.310770670104 -1.459862683756 2.690973815727 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.310770670104 -1.459862683756 2.690973815727 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.498688659312 -2.461100089642 -0.056667194501 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.498688659312 -2.461100089642 -0.056667194501 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.498688659312 -2.461100089642 -0.056667194501 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.498688659312 -2.461100089642 -0.056667194501 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.498509906669 2.461154606389 -0.055059037562 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.498509906669 2.461154606389 -0.055059037562 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.498509906669 2.461154606389 -0.055059037562 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.498509906669 2.461154606389 -0.055059037562 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.311030019840 1.458086114706 2.691930017150 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.311030019840 1.458086114706 2.691930017150 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.311030019840 1.458086114706 2.691930017150 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.311030019840 1.458086114706 2.691930017150 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 2.910648604263 -2.192063780816 3.810640328914 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 2.910648604263 -2.192063780816 3.810640328914 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.424832604706 2.203906489316 3.580382868800 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.424832604706 2.203906489316 3.580382868800 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.789353792747 -1.471236616250 -1.607862118764 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -0.789353792747 -1.471236616250 -1.607862118764 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -0.789353792747 -1.471236616250 -1.607862118764 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.789353792747 -1.471236616250 -1.607862118764 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.861620833359 -2.325315338219 -3.515646474575 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.861620833359 -2.325315338219 -3.515646474575 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.789313647274 1.472036402152 -1.607138353655 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -0.789313647274 1.472036402152 -1.607138353655 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -0.789313647274 1.472036402152 -1.607138353655 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.789313647274 1.472036402152 -1.607138353655 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.861036178924 2.327131819344 -3.514573110132 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.861036178924 2.327131819344 -3.514573110132 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.546590536422 4.552694034102 -0.075343357873 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.546590536422 4.552694034102 -0.075343357873 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.547053982209 -4.552605517398 -0.078300779271 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.547053982209 -4.552605517398 -0.078300779271 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.819614975385 1.268585874720 -1.245072495772 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 3.819614975385 1.268585874720 -1.245072495772 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 3.819614975385 1.268585874720 -1.245072495772 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.819614975385 1.268585874720 -1.245072495772 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 5.294234606057 2.473189677322 -1.970082934189 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 5.294234606057 2.473189677322 -1.970082934189 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 3.819663710844 -1.267526751105 -1.245930431436 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 44 SP 3 bf 121 - 124 3.819663710844 -1.267526751105 -1.245930431436 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 45 SP 1 bf 125 - 128 3.819663710844 -1.267526751105 -1.245930431436 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 3.819663710844 -1.267526751105 -1.245930431436 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 5.294352883937 -2.471567877490 -1.971745893186 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 5.294352883937 -2.471567877490 -1.971745893186 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 -3.165845143855 -2.187767481102 -0.475060119227 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 50 SP 3 bf 138 - 141 -3.165845143855 -2.187767481102 -0.475060119227 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 51 SP 1 bf 142 - 145 -3.165845143855 -2.187767481102 -0.475060119227 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 -3.165845143855 -2.187767481102 -0.475060119227 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 -3.166216734217 2.187900938558 -0.474927838398 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 54 SP 3 bf 153 - 156 -3.166216734217 2.187900938558 -0.474927838398 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 55 SP 1 bf 157 - 160 -3.166216734217 2.187900938558 -0.474927838398 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 -3.166216734217 2.187900938558 -0.474927838398 0.8000000000D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 -4.336371403352 -0.000014346098 0.635936330463 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 58 SP 3 bf 168 - 171 -4.336371403352 -0.000014346098 0.635936330463 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 59 SP 1 bf 172 - 175 -4.336371403352 -0.000014346098 0.635936330463 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 -4.336371403352 -0.000014346098 0.635936330463 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -6.330021135202 -0.000093402182 0.051351440980 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -6.330021135202 -0.000093402182 0.051351440980 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -4.004297388963 -0.000258172807 2.686183359980 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -4.004297388963 -0.000258172807 2.686183359980 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 2.911259672381 2.189285155445 3.811728811166 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 2.911259672381 2.189285155445 3.811728811166 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.425271712238 -2.206105812956 3.578646210484 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -0.425271712238 -2.206105812956 3.578646210484 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1333566306 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580171342 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14763 -19.14762 -10.27742 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18545 -10.18463 -10.18385 Alpha occ. eigenvalues -- -10.18365 -1.06639 -0.98003 -0.86155 -0.74916 Alpha occ. eigenvalues -- -0.74812 -0.74032 -0.63809 -0.61420 -0.59072 Alpha occ. eigenvalues -- -0.58676 -0.52512 -0.50802 -0.49502 -0.47925 Alpha occ. eigenvalues -- -0.44842 -0.43073 -0.42884 -0.40658 -0.40355 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37263 -0.35265 -0.32932 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30191 -0.26083 -0.25982 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09618 0.10963 0.12296 Alpha virt. eigenvalues -- 0.13058 0.13836 0.14128 0.15496 0.17105 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19825 0.20077 0.21003 Alpha virt. eigenvalues -- 0.21294 0.22474 0.22574 0.24149 0.24395 Alpha virt. eigenvalues -- 0.25304 0.27977 0.31422 0.34449 0.39523 Alpha virt. eigenvalues -- 0.42256 0.48622 0.49996 0.51478 0.53131 Alpha virt. eigenvalues -- 0.54808 0.55663 0.56264 0.59281 0.59884 Alpha virt. eigenvalues -- 0.60435 0.62277 0.63956 0.64069 0.66156 Alpha virt. eigenvalues -- 0.67636 0.67881 0.71030 0.71288 0.76818 Alpha virt. eigenvalues -- 0.79118 0.80529 0.80980 0.82927 0.83012 Alpha virt. eigenvalues -- 0.83963 0.84420 0.85292 0.85981 0.86571 Alpha virt. eigenvalues -- 0.87999 0.89806 0.91346 0.91365 0.93355 Alpha virt. eigenvalues -- 0.93760 0.94215 0.96162 1.03114 1.03661 Alpha virt. eigenvalues -- 1.07406 1.10333 1.11334 1.16170 1.17370 Alpha virt. eigenvalues -- 1.20408 1.22200 1.25957 1.30555 1.33187 Alpha virt. eigenvalues -- 1.37717 1.39369 1.49002 1.49426 1.53746 Alpha virt. eigenvalues -- 1.58192 1.58972 1.63598 1.64051 1.67747 Alpha virt. eigenvalues -- 1.69807 1.71823 1.73120 1.76148 1.77606 Alpha virt. eigenvalues -- 1.79274 1.82330 1.82693 1.86579 1.89712 Alpha virt. eigenvalues -- 1.92387 1.93221 1.96642 1.99087 2.00904 Alpha virt. eigenvalues -- 2.02537 2.04852 2.05063 2.07261 2.10158 Alpha virt. eigenvalues -- 2.11852 2.12478 2.18820 2.19881 2.20267 Alpha virt. eigenvalues -- 2.23604 2.25155 2.30640 2.35096 2.37164 Alpha virt. eigenvalues -- 2.38499 2.40624 2.42825 2.43778 2.44721 Alpha virt. eigenvalues -- 2.47303 2.53455 2.57486 2.60868 2.66169 Alpha virt. eigenvalues -- 2.66689 2.69715 2.69736 2.73109 2.77434 Alpha virt. eigenvalues -- 2.78651 2.82346 2.87194 2.89517 2.91329 Alpha virt. eigenvalues -- 2.99832 3.15195 3.99737 4.17102 4.18452 Alpha virt. eigenvalues -- 4.26442 4.28147 4.41677 4.42833 4.55715 Alpha virt. eigenvalues -- 4.56499 4.70943 5.02846 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14762 -10.27742 -10.24072 -10.24054 1 1 C 1S -0.00002 -0.00001 -0.00006 -0.00009 -0.00017 2 2S -0.00005 -0.00004 -0.00014 -0.00019 -0.00046 3 2PX 0.00004 -0.00004 0.00011 0.00011 0.00014 4 2PY -0.00002 -0.00002 -0.00005 -0.00005 0.00004 5 2PZ 0.00002 -0.00004 0.00000 0.00014 0.00028 6 3S 0.00037 0.00019 0.00111 0.00004 0.00067 7 3PX -0.00022 0.00007 -0.00034 -0.00049 -0.00154 8 3PY 0.00008 -0.00010 -0.00011 0.00013 0.00105 9 3PZ -0.00023 0.00012 -0.00055 -0.00020 -0.00027 10 4XX -0.00004 0.00001 -0.00009 -0.00006 -0.00011 11 4YY -0.00002 0.00000 -0.00007 -0.00009 -0.00014 12 4ZZ -0.00002 -0.00001 -0.00001 -0.00006 -0.00017 13 4XY -0.00001 0.00001 0.00005 -0.00002 -0.00009 14 4XZ -0.00001 0.00003 -0.00002 0.00004 0.00006 15 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 16 2 C 1S 0.00000 0.00001 0.00006 0.00125 0.00126 17 2S 0.00001 0.00005 0.00022 -0.00021 -0.00062 18 2PX -0.00001 -0.00006 0.00000 0.00008 -0.00024 19 2PY -0.00001 0.00001 0.00004 -0.00006 -0.00006 20 2PZ 0.00000 0.00002 0.00002 0.00000 -0.00026 21 3S -0.00032 0.00041 -0.00141 0.00311 0.00745 22 3PX 0.00003 0.00033 0.00033 -0.00172 -0.00270 23 3PY -0.00014 0.00016 -0.00080 0.00058 0.00255 24 3PZ -0.00016 -0.00021 -0.00060 -0.00051 -0.00022 25 4XX -0.00002 0.00000 0.00002 -0.00022 -0.00014 26 4YY -0.00001 0.00003 0.00004 -0.00012 -0.00025 27 4ZZ 0.00000 0.00002 0.00004 -0.00023 -0.00027 28 4XY 0.00000 0.00003 0.00003 -0.00001 -0.00006 29 4XZ 0.00002 -0.00001 0.00004 -0.00006 -0.00007 30 4YZ -0.00001 0.00001 -0.00003 0.00004 0.00002 31 3 C 1S 0.00001 0.00000 0.00006 0.00132 -0.00119 32 2S 0.00004 0.00002 0.00022 -0.00024 0.00061 33 2PX -0.00005 -0.00002 0.00000 0.00006 0.00024 34 2PY -0.00001 0.00001 -0.00004 0.00006 -0.00005 35 2PZ 0.00002 0.00000 0.00002 -0.00001 0.00026 36 3S 0.00048 -0.00019 -0.00141 0.00351 -0.00726 37 3PX 0.00031 0.00012 0.00033 -0.00187 0.00260 38 3PY -0.00019 0.00009 0.00080 -0.00072 0.00251 39 3PZ -0.00015 -0.00021 -0.00060 -0.00052 0.00019 40 4XX 0.00001 -0.00002 0.00002 -0.00023 0.00013 41 4YY 0.00003 0.00000 0.00004 -0.00013 0.00024 42 4ZZ 0.00002 0.00000 0.00004 -0.00024 0.00026 43 4XY -0.00003 -0.00001 -0.00003 0.00001 -0.00006 44 4XZ -0.00001 0.00001 0.00004 -0.00006 0.00006 45 4YZ -0.00001 0.00001 0.00003 -0.00004 0.00001 46 4 C 1S 0.00000 -0.00002 -0.00006 -0.00010 0.00017 47 2S -0.00002 -0.00006 -0.00014 -0.00022 0.00045 48 2PX -0.00005 0.00002 0.00011 0.00012 -0.00013 49 2PY 0.00001 0.00002 0.00005 0.00004 0.00005 50 2PZ -0.00004 0.00001 0.00000 0.00016 -0.00027 51 3S 0.00008 0.00041 0.00111 0.00007 -0.00066 52 3PX 0.00012 -0.00019 -0.00034 -0.00057 0.00151 53 3PY 0.00012 -0.00005 0.00011 -0.00019 0.00104 54 3PZ 0.00017 -0.00019 -0.00055 -0.00021 0.00026 55 4XX 0.00002 -0.00003 -0.00009 -0.00007 0.00011 56 4YY 0.00001 -0.00002 -0.00007 -0.00010 0.00014 57 4ZZ 0.00000 -0.00002 -0.00001 -0.00007 0.00016 58 4XY -0.00001 0.00000 -0.00005 0.00002 -0.00008 59 4XZ 0.00003 0.00000 -0.00002 0.00005 -0.00006 60 4YZ 0.00000 0.00001 -0.00002 -0.00001 -0.00008 61 5 H 1S 0.00002 -0.00003 0.00000 0.00002 0.00008 62 2S 0.00011 -0.00010 0.00018 0.00044 0.00095 63 6 H 1S 0.00008 -0.00003 -0.00009 -0.00002 0.00017 64 2S -0.00019 -0.00008 -0.00021 -0.00039 0.00044 65 7 C 1S -0.00001 0.00000 -0.00018 0.68256 0.72173 66 2S 0.00002 0.00017 -0.00041 0.03400 0.03749 67 2PX 0.00008 -0.00029 0.00003 -0.00036 -0.00027 68 2PY 0.00002 -0.00012 -0.00015 0.00010 -0.00002 69 2PZ -0.00003 0.00012 -0.00002 0.00041 0.00054 70 3S 0.00058 -0.00195 0.00131 -0.00984 -0.02694 71 3PX -0.00059 0.00124 -0.00064 -0.00027 -0.00018 72 3PY 0.00002 0.00043 0.00045 0.00086 -0.00517 73 3PZ 0.00028 -0.00041 0.00087 -0.00143 -0.00543 74 4XX -0.00007 0.00022 0.00007 -0.00599 -0.00605 75 4YY -0.00006 0.00007 -0.00008 -0.00624 -0.00594 76 4ZZ -0.00002 0.00006 -0.00006 -0.00591 -0.00582 77 4XY 0.00000 0.00010 -0.00003 0.00005 -0.00001 78 4XZ 0.00002 -0.00010 -0.00013 -0.00005 -0.00002 79 4YZ -0.00001 -0.00006 0.00001 0.00012 -0.00002 80 8 H 1S -0.00002 0.00011 0.00004 -0.00020 0.00010 81 2S 0.00005 0.00007 0.00020 0.00145 0.00079 82 9 C 1S 0.00000 0.00000 -0.00018 0.72136 -0.68295 83 2S 0.00016 0.00007 -0.00041 0.03602 -0.03556 84 2PX -0.00030 -0.00001 0.00003 -0.00037 0.00025 85 2PY 0.00012 0.00001 0.00015 -0.00010 -0.00002 86 2PZ 0.00013 0.00000 -0.00002 0.00043 -0.00052 87 3S -0.00204 0.00001 0.00131 -0.01131 0.02636 88 3PX 0.00136 -0.00022 -0.00063 -0.00028 0.00016 89 3PY -0.00041 -0.00014 -0.00045 -0.00057 -0.00521 90 3PZ -0.00047 0.00015 0.00087 -0.00173 0.00534 91 4XX 0.00023 -0.00001 0.00007 -0.00631 0.00571 92 4YY 0.00009 -0.00004 -0.00008 -0.00655 0.00559 93 4ZZ 0.00006 0.00000 -0.00006 -0.00623 0.00549 94 4XY -0.00009 -0.00002 0.00003 -0.00005 -0.00001 95 4XZ -0.00010 -0.00001 -0.00013 -0.00005 0.00002 96 4YZ 0.00005 0.00002 -0.00002 -0.00012 -0.00003 97 10 H 1S 0.00011 0.00001 0.00004 -0.00019 -0.00011 98 2S 0.00005 0.00006 0.00021 0.00149 -0.00071 99 11 H 1S 0.00002 0.00000 0.00001 -0.00014 0.00010 100 2S 0.00004 -0.00001 -0.00023 0.00016 -0.00026 101 12 H 1S 0.00000 0.00002 0.00001 -0.00014 -0.00010 102 2S -0.00002 0.00004 -0.00023 0.00014 0.00026 103 13 C 1S 0.00003 0.00000 -0.00002 -0.00009 0.00007 104 2S 0.00014 0.00000 -0.00008 -0.00022 0.00018 105 2PX -0.00003 0.00000 0.00001 0.00007 -0.00008 106 2PY 0.00000 -0.00002 0.00005 0.00001 0.00004 107 2PZ 0.00000 -0.00001 0.00002 -0.00002 0.00011 108 3S -0.00111 0.00024 0.00017 0.00055 0.00051 109 3PX 0.00062 -0.00015 -0.00030 -0.00022 -0.00004 110 3PY 0.00019 -0.00022 -0.00027 0.00012 -0.00074 111 3PZ -0.00017 0.00008 0.00013 0.00006 0.00002 112 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 113 4YY 0.00004 0.00000 -0.00002 -0.00006 0.00014 114 4ZZ 0.00007 0.00002 -0.00003 -0.00011 0.00011 115 4XY 0.00001 0.00001 0.00000 -0.00001 -0.00004 116 4XZ 0.00001 0.00000 -0.00002 0.00005 -0.00007 117 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 118 14 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 119 2S -0.00016 0.00007 0.00016 -0.00002 0.00013 120 15 C 1S -0.00001 0.00003 -0.00002 -0.00009 -0.00008 121 2S -0.00004 0.00014 -0.00008 -0.00021 -0.00020 122 2PX 0.00001 -0.00003 0.00001 0.00007 0.00009 123 2PY 0.00002 0.00001 -0.00005 -0.00002 0.00004 124 2PZ -0.00001 0.00000 0.00002 -0.00001 -0.00011 125 3S 0.00054 -0.00100 0.00017 0.00058 -0.00048 126 3PX -0.00032 0.00056 -0.00030 -0.00022 0.00002 127 3PY 0.00027 -0.00012 0.00027 -0.00008 -0.00075 128 3PZ 0.00012 -0.00015 0.00013 0.00006 -0.00001 129 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 130 4YY -0.00001 0.00004 -0.00002 -0.00005 -0.00014 131 4ZZ -0.00001 0.00007 -0.00003 -0.00010 -0.00011 132 4XY -0.00001 -0.00001 0.00000 0.00001 -0.00004 133 4XZ 0.00000 0.00001 -0.00002 0.00004 0.00007 134 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00003 135 16 H 1S 0.00002 0.00000 0.00003 0.00001 -0.00002 136 2S 0.00011 -0.00013 0.00016 -0.00001 -0.00013 137 17 O 1S -0.13936 0.98288 -0.00010 -0.00007 -0.00019 138 2S -0.00356 0.02547 -0.00013 -0.00013 -0.00071 139 2PX -0.00004 0.00030 0.00009 -0.00008 -0.00006 140 2PY -0.00013 0.00079 -0.00002 0.00000 -0.00002 141 2PZ 0.00001 0.00006 -0.00006 0.00005 0.00000 142 3S -0.00190 0.01296 0.00191 0.00125 0.00591 143 3PX -0.00016 0.00036 -0.00062 0.00060 0.00170 144 3PY 0.00006 0.00043 0.00000 -0.00032 0.00067 145 3PZ 0.00002 -0.00011 0.00039 -0.00031 -0.00015 146 4XX 0.00118 -0.00814 -0.00024 -0.00035 -0.00053 147 4YY 0.00112 -0.00820 -0.00052 -0.00005 -0.00051 148 4ZZ 0.00117 -0.00812 -0.00009 -0.00020 -0.00047 149 4XY -0.00001 0.00001 0.00016 -0.00006 -0.00007 150 4XZ 0.00002 0.00004 0.00016 0.00020 0.00028 151 4YZ 0.00001 -0.00003 -0.00021 0.00002 0.00009 152 18 O 1S 0.98288 0.13937 -0.00010 -0.00008 0.00019 153 2S 0.02545 0.00366 -0.00013 -0.00017 0.00070 154 2PX 0.00030 0.00004 0.00009 -0.00008 0.00005 155 2PY -0.00080 -0.00010 0.00002 0.00000 -0.00002 156 2PZ 0.00006 0.00002 -0.00006 0.00005 0.00000 157 3S 0.01297 0.00178 0.00191 0.00158 -0.00583 158 3PX 0.00039 -0.00005 -0.00062 0.00069 -0.00166 159 3PY -0.00040 -0.00018 0.00000 0.00028 0.00069 160 3PZ -0.00011 -0.00001 0.00039 -0.00032 0.00014 161 4XX -0.00815 -0.00113 -0.00024 -0.00038 0.00051 162 4YY -0.00819 -0.00121 -0.00052 -0.00008 0.00050 163 4ZZ -0.00813 -0.00114 -0.00009 -0.00023 0.00046 164 4XY -0.00001 0.00001 -0.00016 0.00007 -0.00007 165 4XZ 0.00003 0.00003 0.00016 0.00022 -0.00026 166 4YZ 0.00003 0.00000 0.00021 -0.00003 0.00009 167 19 C 1S 0.00002 0.00002 0.99308 0.00006 0.00000 168 2S 0.00020 0.00026 0.04860 -0.00066 -0.00002 169 2PX 0.00010 0.00014 0.00073 -0.00005 0.00000 170 2PY 0.00033 -0.00024 0.00000 0.00000 0.00017 171 2PZ -0.00012 -0.00016 -0.00049 -0.00005 0.00000 172 3S -0.00176 -0.00235 -0.01443 0.00258 0.00007 173 3PX -0.00033 -0.00044 -0.00109 0.00150 0.00004 174 3PY -0.00089 0.00067 0.00000 0.00000 -0.00002 175 3PZ 0.00040 0.00054 0.00011 -0.00037 -0.00001 176 4XX 0.00007 0.00010 -0.00869 0.00004 0.00000 177 4YY 0.00025 0.00033 -0.00875 -0.00006 0.00000 178 4ZZ 0.00007 0.00009 -0.00872 -0.00012 0.00000 179 4XY 0.00012 -0.00009 0.00000 0.00000 0.00002 180 4XZ -0.00006 -0.00008 0.00002 -0.00020 -0.00001 181 4YZ -0.00014 0.00010 0.00000 0.00000 0.00003 182 20 H 1S 0.00011 0.00014 -0.00019 -0.00002 0.00000 183 2S 0.00007 0.00009 0.00235 0.00025 0.00001 184 21 H 1S 0.00008 0.00011 -0.00005 -0.00017 0.00000 185 2S 0.00005 0.00006 0.00298 -0.00034 -0.00001 186 22 H 1S -0.00004 0.00001 0.00000 0.00003 -0.00008 187 2S -0.00013 0.00008 0.00018 0.00050 -0.00092 188 23 H 1S -0.00005 0.00007 -0.00009 -0.00001 -0.00017 189 2S -0.00003 -0.00020 -0.00021 -0.00037 -0.00046 6 7 8 9 10 O O O O O Eigenvalues -- -10.19396 -10.19393 -10.18545 -10.18463 -10.18385 1 1 C 1S -0.00618 0.00708 -0.00298 -0.00423 0.68629 2 2S 0.00012 0.00009 -0.00047 -0.00066 0.03448 3 2PX -0.00003 0.00002 -0.00014 -0.00014 -0.00003 4 2PY -0.00007 -0.00002 -0.00010 0.00004 0.00003 5 2PZ 0.00048 -0.00009 0.00010 0.00013 -0.00018 6 3S -0.01013 0.00421 0.00077 0.00194 -0.00970 7 3PX -0.00020 0.00001 0.00066 0.00146 0.00015 8 3PY -0.00067 -0.00045 0.00021 0.00093 0.00102 9 3PZ 0.00402 -0.00173 -0.00072 -0.00079 0.00084 10 4XX 0.00008 -0.00020 -0.00009 -0.00006 -0.00611 11 4YY 0.00011 -0.00018 -0.00009 -0.00007 -0.00649 12 4ZZ 0.00003 -0.00026 0.00002 -0.00002 -0.00624 13 4XY -0.00003 0.00003 -0.00002 0.00004 -0.00001 14 4XZ 0.00000 0.00001 -0.00006 -0.00004 0.00001 15 4YZ 0.00012 -0.00016 0.00000 -0.00006 -0.00008 16 2 C 1S -0.64788 0.75298 -0.01006 -0.00929 -0.00664 17 2S -0.03531 0.03826 -0.00042 -0.00036 -0.00042 18 2PX 0.00001 0.00001 -0.00007 0.00013 0.00001 19 2PY -0.00083 0.00030 0.00000 -0.00001 0.00001 20 2PZ -0.00014 0.00000 0.00002 -0.00011 -0.00006 21 3S 0.03015 -0.01714 0.00091 0.00283 0.00220 22 3PX -0.00092 0.00046 0.00083 0.00038 -0.00010 23 3PY 0.01042 -0.00218 -0.00005 0.00084 -0.00018 24 3PZ 0.00026 -0.00013 -0.00042 -0.00027 0.00149 25 4XX 0.00532 -0.00670 -0.00006 -0.00008 -0.00008 26 4YY 0.00505 -0.00642 0.00013 -0.00003 0.00000 27 4ZZ 0.00522 -0.00668 0.00000 0.00000 -0.00019 28 4XY 0.00000 0.00002 -0.00003 -0.00008 -0.00001 29 4XZ 0.00001 -0.00001 0.00006 0.00010 0.00001 30 4YZ -0.00003 -0.00001 0.00002 0.00004 -0.00003 31 3 C 1S 0.75347 0.64731 -0.01006 0.00928 -0.00695 32 2S 0.04064 0.03253 -0.00042 0.00036 -0.00042 33 2PX -0.00001 0.00001 -0.00007 -0.00013 0.00001 34 2PY -0.00087 -0.00017 0.00000 -0.00001 -0.00001 35 2PZ 0.00013 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0.00729 181 4YZ 0.01895 182 20 H 1S 0.53888 183 2S 0.31195 184 21 H 1S 0.54214 185 2S 0.32909 186 22 H 1S 0.52873 187 2S 0.33075 188 23 H 1S 0.52739 189 2S 0.32444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092628 0.345122 -0.039867 0.356045 0.368138 -0.034275 2 C 0.345122 5.068151 0.008565 -0.039872 -0.030135 0.001514 3 C -0.039867 0.008565 5.068216 0.345120 0.001719 -0.033160 4 C 0.356045 -0.039872 0.345120 5.092594 -0.031222 0.360273 5 H 0.368138 -0.030135 0.001719 -0.031222 0.593594 0.004334 6 H -0.034275 0.001514 -0.033160 0.360273 0.004334 0.592736 7 C -0.025020 0.344437 -0.046617 -0.024030 0.004390 0.002702 8 H 0.005565 -0.057185 0.003153 0.000034 -0.000132 -0.000033 9 C -0.024031 -0.046615 0.344432 -0.025007 0.000180 -0.010008 10 H 0.000035 0.003152 -0.057194 0.005564 0.000008 0.000240 11 H 0.005117 -0.000038 0.369553 -0.040292 -0.000147 -0.001193 12 H -0.040291 0.369555 -0.000038 0.005118 -0.002432 -0.000133 13 C -0.034152 -0.049409 0.342989 -0.027287 0.002035 0.005233 14 H -0.000178 0.005331 -0.044067 0.003724 -0.000009 -0.000204 15 C -0.027284 0.343033 -0.049411 -0.034157 -0.004723 0.000926 16 H 0.003723 -0.044067 0.005332 -0.000178 0.000541 0.000021 17 O -0.002143 -0.046732 -0.001105 0.000941 0.000185 -0.000406 18 O 0.000939 -0.001100 -0.046713 -0.002129 -0.000018 0.010275 19 C 0.000531 0.000736 0.000729 0.000535 0.000028 -0.000873 20 H 0.000144 -0.000398 -0.000398 0.000144 -0.000002 0.000142 21 H -0.000997 0.002593 0.002594 -0.001000 0.000003 0.000132 22 H -0.031222 0.001718 -0.030134 0.368147 -0.011336 -0.035498 23 H 0.360279 -0.033156 0.001511 -0.034267 -0.035503 -0.010890 7 8 9 10 11 12 1 C -0.025020 0.005565 -0.024031 0.000035 0.005117 -0.040291 2 C 0.344437 -0.057185 -0.046615 0.003152 -0.000038 0.369555 3 C -0.046617 0.003153 0.344432 -0.057194 0.369553 -0.000038 4 C -0.024030 0.000034 -0.025007 0.005564 -0.040292 0.005118 5 H 0.004390 -0.000132 0.000180 0.000008 -0.000147 -0.002432 6 H 0.002702 -0.000033 -0.010008 0.000240 -0.001193 -0.000133 7 C 4.901086 0.374893 0.326146 -0.034074 0.005106 -0.035565 8 H 0.374893 0.607850 -0.034082 -0.005356 -0.000130 -0.004831 9 C 0.326146 -0.034082 4.901033 0.374896 -0.035567 0.005106 10 H -0.034074 -0.005356 0.374896 0.607848 -0.004829 -0.000130 11 H 0.005106 -0.000130 -0.035567 -0.004829 0.608520 0.000001 12 H -0.035565 -0.004831 0.005106 -0.000130 0.000001 0.608523 13 C -0.016832 0.001162 -0.036267 0.001915 -0.033902 0.006466 14 H -0.000007 0.000006 0.002529 0.000257 -0.006161 -0.000115 15 C -0.036272 0.001913 -0.016834 0.001161 0.006466 -0.033905 16 H 0.002530 0.000256 -0.000006 0.000006 -0.000115 -0.006161 17 O 0.219239 -0.044321 -0.031240 0.002536 -0.000068 0.000921 18 O -0.031253 0.002535 0.219249 -0.044324 0.000922 -0.000068 19 C -0.053684 0.005782 -0.053683 0.005784 -0.000360 -0.000360 20 H 0.002736 0.000197 0.002741 0.000197 -0.000002 -0.000002 21 H 0.002402 -0.000563 0.002393 -0.000563 0.000075 0.000075 22 H 0.000180 0.000008 0.004389 -0.000132 -0.002429 -0.000147 23 H -0.010019 0.000240 0.002704 -0.000033 -0.000133 -0.001190 13 14 15 16 17 18 1 C -0.034152 -0.000178 -0.027284 0.003723 -0.002143 0.000939 2 C -0.049409 0.005331 0.343033 -0.044067 -0.046732 -0.001100 3 C 0.342989 -0.044067 -0.049411 0.005332 -0.001105 -0.046713 4 C -0.027287 0.003724 -0.034157 -0.000178 0.000941 -0.002129 5 H 0.002035 -0.000009 -0.004723 0.000541 0.000185 -0.000018 6 H 0.005233 -0.000204 0.000926 0.000021 -0.000406 0.010275 7 C -0.016832 -0.000007 -0.036272 0.002530 0.219239 -0.031253 8 H 0.001162 0.000006 0.001913 0.000256 -0.044321 0.002535 9 C -0.036267 0.002529 -0.016834 -0.000006 -0.031240 0.219249 10 H 0.001915 0.000257 0.001161 0.000006 0.002536 -0.044324 11 H -0.033902 -0.006161 0.006466 -0.000115 -0.000068 0.000922 12 H 0.006466 -0.000115 -0.033905 -0.006161 0.000921 -0.000068 13 C 4.984030 0.367389 0.652716 -0.047090 0.000858 0.002648 14 H 0.367389 0.592854 -0.047087 -0.006086 0.000003 -0.000059 15 C 0.652716 -0.047087 4.983986 0.367388 0.002648 0.000858 16 H -0.047090 -0.006086 0.367388 0.592859 -0.000059 0.000003 17 O 0.000858 0.000003 0.002648 -0.000059 8.286448 -0.046048 18 O 0.002648 -0.000059 0.000858 0.000003 -0.046048 8.286364 19 C -0.000136 0.000001 -0.000137 0.000001 0.254720 0.254755 20 H 0.000015 0.000000 0.000015 0.000000 -0.034346 -0.034354 21 H -0.000114 0.000001 -0.000114 0.000001 -0.052604 -0.052583 22 H -0.004729 0.000542 0.002036 -0.000009 -0.000019 0.000184 23 H 0.000925 0.000021 0.005231 -0.000204 0.010297 -0.000406 19 20 21 22 23 1 C 0.000531 0.000144 -0.000997 -0.031222 0.360279 2 C 0.000736 -0.000398 0.002593 0.001718 -0.033156 3 C 0.000729 -0.000398 0.002594 -0.030134 0.001511 4 C 0.000535 0.000144 -0.001000 0.368147 -0.034267 5 H 0.000028 -0.000002 0.000003 -0.011336 -0.035503 6 H -0.000873 0.000142 0.000132 -0.035498 -0.010890 7 C -0.053684 0.002736 0.002402 0.000180 -0.010019 8 H 0.005782 0.000197 -0.000563 0.000008 0.000240 9 C -0.053683 0.002741 0.002393 0.004389 0.002704 10 H 0.005784 0.000197 -0.000563 -0.000132 -0.000033 11 H -0.000360 -0.000002 0.000075 -0.002429 -0.000133 12 H -0.000360 -0.000002 0.000075 -0.000147 -0.001190 13 C -0.000136 0.000015 -0.000114 -0.004729 0.000925 14 H 0.000001 0.000000 0.000001 0.000542 0.000021 15 C -0.000137 0.000015 -0.000114 0.002036 0.005231 16 H 0.000001 0.000000 0.000001 -0.000009 -0.000204 17 O 0.254720 -0.034346 -0.052604 -0.000019 0.010297 18 O 0.254755 -0.034354 -0.052583 0.000184 -0.000406 19 C 4.660995 0.371799 0.347654 0.000028 -0.000877 20 H 0.371799 0.604558 -0.062503 -0.000002 0.000142 21 H 0.347654 -0.062503 0.684214 0.000003 0.000131 22 H 0.000028 -0.000002 0.000003 0.593569 0.004335 23 H -0.000877 0.000142 0.000131 0.004335 0.592681 Mulliken charges: 1 1 C -0.278805 2 C -0.145201 3 C -0.145211 4 C -0.278798 5 H 0.140505 6 H 0.148145 7 C 0.127525 8 H 0.143037 9 C 0.127542 10 H 0.143037 11 H 0.129608 12 H 0.129606 13 C -0.118462 14 H 0.131318 15 C -0.118455 16 H 0.131317 17 O -0.519705 18 O -0.519679 19 C 0.206033 20 H 0.149176 21 H 0.128768 22 H 0.140519 23 H 0.148180 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009879 2 C -0.015594 3 C -0.015602 4 C 0.009865 7 C 0.270562 9 C 0.270579 13 C 0.012856 15 C 0.012862 17 O -0.519705 18 O -0.519679 19 C 0.483978 Electronic spatial extent (au): = 1324.6841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3628 Y= 0.0002 Z= 0.1184 Tot= 1.3680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5421 YY= -66.7328 ZZ= -63.3260 XY= 0.0007 XZ= -2.0297 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3248 YY= -1.8658 ZZ= 1.5410 XY= 0.0007 XZ= -2.0297 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2980 YYY= 0.0027 ZZZ= -2.6978 XYY= 9.5757 XXY= -0.0011 XXZ= 1.7889 XZZ= -6.5527 YZZ= -0.0018 YYZ= -2.7122 XYZ= 0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.8061 YYYY= -450.9181 ZZZZ= -383.5110 XXXY= 0.0089 XXXZ= -15.5648 YYYX= 0.0029 YYYZ= 0.0003 ZZZX= 8.5322 ZZZY= 0.0016 XXYY= -233.9830 XXZZ= -209.4074 YYZZ= -136.5664 XXYZ= 0.0021 YYXZ= -4.0923 ZZXY= -0.0035 N-N= 6.751333566306D+02 E-N=-2.515431431049D+03 KE= 4.958036293486D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147632 29.026798 2 O -19.147618 29.026785 3 O -10.277417 15.889686 4 O -10.240724 15.887576 5 O -10.240545 15.896263 6 O -10.193957 15.895365 7 O -10.193928 15.886233 8 O -10.185453 15.874846 9 O -10.184626 15.888811 10 O -10.183850 15.882923 11 O -10.183655 15.889395 12 O -1.066389 2.259684 13 O -0.980035 2.722381 14 O -0.861552 1.371610 15 O -0.749163 1.541698 16 O -0.748120 1.508426 17 O -0.740324 1.544579 18 O -0.638085 1.724049 19 O -0.614196 1.554657 20 O -0.590722 1.503569 21 O -0.586757 1.470891 22 O -0.525122 0.984603 23 O -0.508024 1.065351 24 O -0.495022 1.515940 25 O -0.479251 1.456321 26 O -0.448416 1.108624 27 O -0.430733 1.554902 28 O -0.428843 1.401486 29 O -0.406577 1.371379 30 O -0.403547 1.311154 31 O -0.397139 1.177331 32 O -0.385171 1.203690 33 O -0.372627 1.538908 34 O -0.352646 1.601572 35 O -0.329317 2.133842 36 O -0.321976 1.647053 37 O -0.302650 1.509900 38 O -0.301914 1.546177 39 O -0.260833 1.627197 40 O -0.259820 2.131691 41 O -0.236963 1.768472 42 V 0.011856 1.423245 43 V 0.077401 0.945573 44 V 0.096175 1.104038 45 V 0.109629 1.075135 46 V 0.122963 1.952010 47 V 0.130577 1.238752 48 V 0.138365 1.343324 49 V 0.141282 1.025219 50 V 0.154957 1.156870 51 V 0.171049 1.260917 52 V 0.171110 1.662024 53 V 0.171819 1.353832 54 V 0.198254 2.054289 55 V 0.200768 1.223615 56 V 0.210032 1.422268 57 V 0.212943 1.702718 58 V 0.224737 1.707791 59 V 0.225745 1.204663 60 V 0.241489 1.600441 61 V 0.243955 1.642582 62 V 0.253036 1.648852 63 V 0.279772 1.702612 64 V 0.314222 2.572272 65 V 0.344490 1.867514 66 V 0.395234 2.122869 67 V 0.422565 2.116567 68 V 0.486223 1.664266 69 V 0.499963 1.952215 70 V 0.514784 1.786914 71 V 0.531314 1.877906 72 V 0.548082 2.567873 73 V 0.556631 2.002689 74 V 0.562645 2.261289 75 V 0.592815 2.311777 76 V 0.598844 2.405967 77 V 0.604354 2.359747 78 V 0.622768 2.207094 79 V 0.639563 2.525724 80 V 0.640690 2.277290 81 V 0.661558 2.342163 82 V 0.676363 2.523753 83 V 0.678808 2.649589 84 V 0.710302 2.396083 85 V 0.712875 2.251967 86 V 0.768179 2.261201 87 V 0.791178 2.058239 88 V 0.805289 2.667810 89 V 0.809802 2.234837 90 V 0.829273 2.505226 91 V 0.830115 2.669905 92 V 0.839626 2.729533 93 V 0.844203 2.728577 94 V 0.852922 2.491849 95 V 0.859815 2.571840 96 V 0.865712 2.696865 97 V 0.879987 2.626071 98 V 0.898062 2.562523 99 V 0.913458 2.659717 100 V 0.913652 2.391625 101 V 0.933553 2.692574 102 V 0.937603 2.786854 103 V 0.942147 2.781136 104 V 0.961617 2.412244 105 V 1.031140 2.555931 106 V 1.036611 2.761386 107 V 1.074059 2.327808 108 V 1.103332 2.818285 109 V 1.113335 3.133831 110 V 1.161697 2.395484 111 V 1.173700 2.571579 112 V 1.204085 2.572522 113 V 1.221998 2.318177 114 V 1.259571 2.509821 115 V 1.305552 2.580255 116 V 1.331870 2.540167 117 V 1.377170 2.968201 118 V 1.393686 2.869610 119 V 1.490020 2.675604 120 V 1.494259 2.633102 121 V 1.537460 2.718231 122 V 1.581918 2.733815 123 V 1.589718 2.702966 124 V 1.635977 2.843482 125 V 1.640510 2.938051 126 V 1.677469 2.901107 127 V 1.698070 2.990678 128 V 1.718232 3.021752 129 V 1.731203 2.966178 130 V 1.761478 3.076940 131 V 1.776065 3.023182 132 V 1.792743 3.070045 133 V 1.823303 3.323581 134 V 1.826931 3.009091 135 V 1.865786 3.321544 136 V 1.897125 3.230456 137 V 1.923866 3.305608 138 V 1.932212 3.385039 139 V 1.966424 3.813601 140 V 1.990867 3.477929 141 V 2.009044 3.688807 142 V 2.025373 3.448718 143 V 2.048522 3.456412 144 V 2.050630 3.711236 145 V 2.072610 3.502930 146 V 2.101585 3.515432 147 V 2.118518 3.565971 148 V 2.124785 3.541587 149 V 2.188196 3.443919 150 V 2.198814 3.723328 151 V 2.202668 3.985795 152 V 2.236038 3.746962 153 V 2.251550 3.643584 154 V 2.306401 3.762213 155 V 2.350960 3.728531 156 V 2.371637 3.810898 157 V 2.384993 3.778466 158 V 2.406245 3.737904 159 V 2.428251 3.970110 160 V 2.437781 3.882997 161 V 2.447213 3.882168 162 V 2.473030 3.927447 163 V 2.534548 3.958911 164 V 2.574856 4.025839 165 V 2.608681 4.255671 166 V 2.661692 4.187911 167 V 2.666886 4.142301 168 V 2.697145 4.224130 169 V 2.697356 4.170108 170 V 2.731088 4.242142 171 V 2.774338 4.458632 172 V 2.786514 4.314605 173 V 2.823464 4.367698 174 V 2.871938 4.586285 175 V 2.895171 4.661574 176 V 2.913286 4.624199 177 V 2.998319 4.599563 178 V 3.151952 5.081275 179 V 3.997365 10.765606 180 V 4.171017 10.159114 181 V 4.184521 10.552329 182 V 4.264422 10.282985 183 V 4.281471 10.292093 184 V 4.416771 10.680768 185 V 4.428326 10.553338 186 V 4.557148 10.557254 187 V 4.564992 10.641514 188 V 4.709429 11.103049 189 V 5.028462 12.111780 Total kinetic energy from orbitals= 4.958036293486D+02 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 -0.003362360 -0.007580659 0.007602745 2 6 0.002703658 -0.001824677 -0.004844934 3 6 0.002707993 0.001827192 -0.004847890 4 6 -0.003406401 0.007571358 0.007606997 5 1 -0.003989464 0.000777722 -0.004264496 6 1 0.005283562 -0.001215310 -0.002945315 7 6 -0.012787553 -0.007471878 0.002821741 8 1 0.006816368 0.006245777 0.006229643 9 6 -0.012789192 0.007471153 0.002797618 10 1 0.006816634 -0.006262372 0.006250455 11 1 -0.000216626 -0.008648790 -0.001010818 12 1 -0.000219882 0.008644914 -0.001005447 13 6 -0.004550578 -0.001303474 0.002534335 14 1 0.006961608 -0.000393520 -0.003533411 15 6 -0.004542863 0.001297313 0.002542498 16 1 0.006961289 0.000397485 -0.003531984 17 8 -0.003177923 0.013098326 0.004425954 18 8 -0.003174401 -0.013075321 0.004450942 19 6 0.018851947 -0.000012898 -0.023601865 20 1 0.001356533 -0.000001053 0.009533420 21 1 -0.007520876 0.000008036 0.000001379 22 1 -0.003994858 -0.000769401 -0.004260685 23 1 0.005273386 0.001220076 -0.002950881 ------------------------------------------------------------------- Cartesian Forces: Max 0.023601865 RMS 0.006556342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013087208 RMS 0.003039148 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07851 0.07851 0.08374 Eigenvalues --- 0.08433 0.08737 0.09520 0.10108 0.10365 Eigenvalues --- 0.11510 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18921 0.20782 0.23748 0.24148 Eigenvalues --- 0.25433 0.25786 0.27144 0.27714 0.27809 Eigenvalues --- 0.29936 0.32905 0.32906 0.32940 0.32945 Eigenvalues --- 0.33156 0.33158 0.33286 0.33287 0.33747 Eigenvalues --- 0.33784 0.36133 0.36216 0.36216 0.36260 Eigenvalues --- 0.39148 0.39354 0.50941 RFO step: Lambda=-7.82922747D-03 EMin= 3.62571763D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02380538 RMS(Int)= 0.00060685 Iteration 2 RMS(Cart)= 0.00054691 RMS(Int)= 0.00029690 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93041 -0.00016 0.00000 0.00122 0.00114 2.93156 R2 2.91795 0.00364 0.00000 0.01771 0.01747 2.93542 R3 2.08552 -0.00562 0.00000 -0.01651 -0.01651 2.06901 R4 2.08775 -0.00607 0.00000 -0.01790 -0.01790 2.06985 R5 2.93618 -0.00191 0.00000 -0.00694 -0.00682 2.92936 R6 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R7 2.86808 0.00119 0.00000 0.00199 0.00195 2.87003 R8 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R9 2.93623 -0.00192 0.00000 -0.00700 -0.00689 2.92934 R10 2.09219 -0.00864 0.00000 -0.02565 -0.02565 2.06654 R11 2.86808 0.00119 0.00000 0.00201 0.00196 2.87004 R12 2.08778 -0.00608 0.00000 -0.01791 -0.01791 2.06987 R13 2.08551 -0.00562 0.00000 -0.01651 -0.01651 2.06900 R14 2.09149 -0.00847 0.00000 -0.02511 -0.02511 2.06638 R15 2.94327 -0.00463 0.00000 -0.01541 -0.01524 2.92804 R16 2.72844 -0.00484 0.00000 -0.01183 -0.01188 2.71656 R17 2.09156 -0.00849 0.00000 -0.02519 -0.02519 2.06638 R18 2.72838 -0.00483 0.00000 -0.01181 -0.01185 2.71652 R19 2.03745 0.00606 0.00000 0.01639 0.01639 2.05384 R20 2.53611 -0.00452 0.00000 -0.01021 -0.01032 2.52579 R21 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R22 2.71859 -0.01309 0.00000 -0.03320 -0.03306 2.68552 R23 2.71850 -0.01309 0.00000 -0.03319 -0.03305 2.68545 R24 2.07759 -0.00398 0.00000 -0.01154 -0.01154 2.06605 R25 2.07697 -0.00120 0.00000 -0.00348 -0.00348 2.07348 A1 1.91981 -0.00144 0.00000 -0.01043 -0.01044 1.90937 A2 1.91160 -0.00082 0.00000 -0.01310 -0.01306 1.89854 A3 1.90695 0.00012 0.00000 -0.00075 -0.00069 1.90626 A4 1.92927 0.00113 0.00000 0.01000 0.00992 1.93919 A5 1.93625 0.00125 0.00000 0.01240 0.01231 1.94856 A6 1.85891 -0.00023 0.00000 0.00193 0.00180 1.86070 A7 1.90731 -0.00101 0.00000 -0.00723 -0.00725 1.90006 A8 1.93129 -0.00011 0.00000 0.00327 0.00316 1.93445 A9 1.87391 0.00149 0.00000 0.01245 0.01248 1.88640 A10 1.92791 -0.00021 0.00000 -0.01011 -0.01015 1.91776 A11 1.84549 0.00091 0.00000 0.01528 0.01530 1.86079 A12 1.97472 -0.00102 0.00000 -0.01278 -0.01275 1.96197 A13 1.90747 -0.00101 0.00000 -0.00729 -0.00731 1.90017 A14 1.93130 -0.00012 0.00000 0.00326 0.00315 1.93445 A15 1.87381 0.00150 0.00000 0.01253 0.01256 1.88637 A16 1.92788 -0.00021 0.00000 -0.01012 -0.01016 1.91772 A17 1.84541 0.00091 0.00000 0.01529 0.01531 1.86072 A18 1.97475 -0.00102 0.00000 -0.01279 -0.01276 1.96199 A19 1.91984 -0.00145 0.00000 -0.01046 -0.01047 1.90937 A20 1.93617 0.00126 0.00000 0.01250 0.01240 1.94857 A21 1.92928 0.00113 0.00000 0.00997 0.00989 1.93917 A22 1.90692 0.00013 0.00000 -0.00065 -0.00059 1.90633 A23 1.91159 -0.00082 0.00000 -0.01315 -0.01311 1.89848 A24 1.85900 -0.00024 0.00000 0.00185 0.00171 1.86071 A25 1.95105 -0.00290 0.00000 -0.03693 -0.03834 1.91271 A26 1.91451 0.00027 0.00000 -0.00340 -0.00355 1.91096 A27 1.95073 0.00336 0.00000 0.03603 0.03593 1.98666 A28 1.99170 -0.00099 0.00000 -0.03057 -0.03170 1.96000 A29 1.81458 0.00220 0.00000 0.04219 0.04286 1.85744 A30 1.83644 -0.00157 0.00000 -0.00052 -0.00069 1.83574 A31 1.91453 0.00027 0.00000 -0.00342 -0.00356 1.91097 A32 1.95095 -0.00290 0.00000 -0.03693 -0.03834 1.91261 A33 1.95094 0.00335 0.00000 0.03593 0.03583 1.98678 A34 1.99172 -0.00099 0.00000 -0.03058 -0.03171 1.96001 A35 1.83638 -0.00156 0.00000 -0.00046 -0.00063 1.83575 A36 1.81450 0.00221 0.00000 0.04223 0.04291 1.85741 A37 2.08006 0.00511 0.00000 0.03288 0.03290 2.11297 A38 1.99980 -0.00017 0.00000 -0.00582 -0.00587 1.99392 A39 2.20321 -0.00493 0.00000 -0.02699 -0.02697 2.17624 A40 1.99984 -0.00018 0.00000 -0.00584 -0.00590 1.99394 A41 2.08003 0.00511 0.00000 0.03290 0.03292 2.11295 A42 2.20320 -0.00492 0.00000 -0.02698 -0.02696 2.17624 A43 1.91066 -0.00019 0.00000 -0.00799 -0.00773 1.90293 A44 1.91070 -0.00020 0.00000 -0.00804 -0.00778 1.90292 A45 1.87061 0.00351 0.00000 0.01811 0.01786 1.88847 A46 1.87355 0.00158 0.00000 0.02217 0.02148 1.89503 A47 1.91184 0.00110 0.00000 0.00985 0.00970 1.92154 A48 1.87350 0.00158 0.00000 0.02217 0.02148 1.89498 A49 1.91203 0.00108 0.00000 0.00974 0.00958 1.92161 A50 2.01660 -0.00804 0.00000 -0.07557 -0.07550 1.94110 D1 -1.03898 -0.00119 0.00000 -0.01510 -0.01502 -1.05400 D2 3.11758 -0.00019 0.00000 0.00020 0.00035 3.11793 D3 0.95482 0.00015 0.00000 0.00572 0.00586 0.96068 D4 3.12047 -0.00115 0.00000 -0.01237 -0.01242 3.10805 D5 0.99384 -0.00014 0.00000 0.00293 0.00295 0.99679 D6 -1.16892 0.00020 0.00000 0.00846 0.00846 -1.16046 D7 1.09043 -0.00048 0.00000 -0.00686 -0.00688 1.08355 D8 -1.03620 0.00052 0.00000 0.00844 0.00849 -1.02771 D9 3.08423 0.00086 0.00000 0.01397 0.01400 3.09823 D10 0.00022 0.00000 0.00000 -0.00016 -0.00016 0.00007 D11 2.11206 0.00002 0.00000 0.00025 0.00017 2.11223 D12 -2.11296 0.00123 0.00000 0.01667 0.01670 -2.09626 D13 2.11340 -0.00124 0.00000 -0.01688 -0.01691 2.09648 D14 -2.05796 -0.00121 0.00000 -0.01647 -0.01658 -2.07454 D15 0.00021 0.00000 0.00000 -0.00005 -0.00005 0.00016 D16 -2.11169 -0.00002 0.00000 -0.00039 -0.00032 -2.11201 D17 0.00014 0.00000 0.00000 0.00001 0.00001 0.00016 D18 2.05831 0.00122 0.00000 0.01643 0.01654 2.07485 D19 -3.02011 -0.00106 0.00000 -0.05159 -0.05104 -3.07114 D20 1.03570 0.00224 0.00000 0.01942 0.01934 1.05504 D21 -0.99424 0.00199 0.00000 0.00069 0.00053 -0.99370 D22 -0.89144 -0.00201 0.00000 -0.05880 -0.05824 -0.94968 D23 -3.11882 0.00130 0.00000 0.01222 0.01214 -3.10668 D24 1.13443 0.00105 0.00000 -0.00652 -0.00667 1.12776 D25 1.25096 -0.00279 0.00000 -0.07056 -0.07007 1.18089 D26 -0.97642 0.00051 0.00000 0.00045 0.00031 -0.97611 D27 -3.00636 0.00027 0.00000 -0.01828 -0.01850 -3.02485 D28 -1.00378 -0.00086 0.00000 -0.00805 -0.00813 -1.01192 D29 2.12257 -0.00018 0.00000 -0.00350 -0.00360 2.11897 D30 1.03107 -0.00087 0.00000 -0.00297 -0.00274 1.02833 D31 -2.12576 -0.00019 0.00000 0.00157 0.00180 -2.12396 D32 -3.13981 -0.00112 0.00000 -0.01274 -0.01263 3.13074 D33 -0.01346 -0.00044 0.00000 -0.00820 -0.00810 -0.02156 D34 1.03856 0.00120 0.00000 0.01537 0.01529 1.05385 D35 -1.09074 0.00048 0.00000 0.00697 0.00699 -1.08375 D36 -3.12086 0.00115 0.00000 0.01255 0.01260 -3.10826 D37 -3.11791 0.00020 0.00000 0.00002 -0.00013 -3.11805 D38 1.03598 -0.00053 0.00000 -0.00839 -0.00844 1.02754 D39 -0.99415 0.00015 0.00000 -0.00281 -0.00282 -0.99697 D40 -0.95518 -0.00014 0.00000 -0.00547 -0.00561 -0.96079 D41 -3.08448 -0.00087 0.00000 -0.01388 -0.01391 -3.09839 D42 1.16858 -0.00019 0.00000 -0.00829 -0.00830 1.16029 D43 -1.03536 -0.00224 0.00000 -0.01952 -0.01944 -1.05480 D44 3.02048 0.00106 0.00000 0.05151 0.05095 3.07143 D45 0.99464 -0.00199 0.00000 -0.00077 -0.00061 0.99403 D46 3.11905 -0.00130 0.00000 -0.01226 -0.01218 3.10687 D47 0.89170 0.00201 0.00000 0.05877 0.05821 0.94991 D48 -1.13413 -0.00105 0.00000 0.00650 0.00665 -1.12748 D49 0.97667 -0.00051 0.00000 -0.00049 -0.00034 0.97633 D50 -1.25068 0.00279 0.00000 0.07054 0.07005 -1.18063 D51 3.00667 -0.00026 0.00000 0.01827 0.01849 3.02516 D52 -2.12249 0.00019 0.00000 0.00344 0.00354 -2.11895 D53 1.00391 0.00086 0.00000 0.00795 0.00804 1.01195 D54 2.12573 0.00019 0.00000 -0.00160 -0.00182 2.12391 D55 -1.03106 0.00087 0.00000 0.00291 0.00268 -1.02838 D56 0.01350 0.00044 0.00000 0.00818 0.00808 0.02158 D57 3.13989 0.00112 0.00000 0.01269 0.01258 -3.13071 D58 -0.00017 0.00000 0.00000 0.00002 0.00002 -0.00015 D59 2.20423 -0.00444 0.00000 -0.07593 -0.07560 2.12863 D60 -2.10127 -0.00322 0.00000 -0.04050 -0.04033 -2.14160 D61 -2.20467 0.00443 0.00000 0.07597 0.07563 -2.12904 D62 -0.00027 0.00000 0.00000 0.00001 0.00001 -0.00026 D63 1.97741 0.00122 0.00000 0.03545 0.03528 2.01269 D64 2.10070 0.00322 0.00000 0.04062 0.04046 2.14116 D65 -1.97808 -0.00121 0.00000 -0.03534 -0.03517 -2.01325 D66 -0.00039 0.00000 0.00000 0.00010 0.00010 -0.00029 D67 1.88102 0.00143 0.00000 0.01799 0.01806 1.89908 D68 -2.29483 0.00108 0.00000 0.01854 0.01938 -2.27545 D69 -0.19579 0.00027 0.00000 0.00322 0.00308 -0.19271 D70 -1.88046 -0.00144 0.00000 -0.01814 -0.01821 -1.89868 D71 0.19645 -0.00028 0.00000 -0.00339 -0.00326 0.19320 D72 2.29545 -0.00108 0.00000 -0.01868 -0.01951 2.27594 D73 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D74 -3.12513 -0.00084 0.00000 -0.00552 -0.00531 -3.13045 D75 3.12511 0.00084 0.00000 0.00555 0.00534 3.13045 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D77 0.32220 0.00048 0.00000 -0.00137 -0.00119 0.32101 D78 2.33024 0.00479 0.00000 0.04391 0.04435 2.37459 D79 -1.75085 -0.00344 0.00000 -0.02880 -0.02893 -1.77978 D80 -0.32248 -0.00047 0.00000 0.00145 0.00127 -0.32121 D81 -2.33056 -0.00479 0.00000 -0.04383 -0.04427 -2.37483 D82 1.75045 0.00345 0.00000 0.02896 0.02908 1.77953 Item Value Threshold Converged? Maximum Force 0.013087 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.133044 0.001800 NO RMS Displacement 0.023846 0.001200 NO Predicted change in Energy=-4.217726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203614 -0.670265 0.010316 2 6 0 -1.107171 -1.185043 -1.449915 3 6 0 -1.107274 1.398817 -1.449080 4 6 0 -1.203617 0.883092 0.010822 5 1 0 -0.355775 -1.064730 0.579802 6 1 0 -2.108778 1.286951 0.476997 7 6 0 -2.332684 -0.667628 -2.245760 8 1 0 -2.314550 -1.082291 -3.257405 9 6 0 -2.332668 0.881822 -2.245362 10 1 0 -2.314259 1.297014 -3.256783 11 1 0 -1.081453 2.491780 -1.474605 12 1 0 -1.081222 -2.277986 -1.476138 13 6 0 0.120891 0.775439 -2.089117 14 1 0 0.917971 1.394151 -2.492965 15 6 0 0.120935 -0.561152 -2.089547 16 1 0 0.918059 -1.179550 -2.493790 17 8 0 -3.597067 -1.044194 -1.674747 18 8 0 -3.597192 1.258124 -1.674532 19 6 0 -4.213365 0.106903 -1.113741 20 1 0 -5.270476 0.106911 -1.392739 21 1 0 -4.090447 0.106769 -0.023407 22 1 0 -0.355687 1.277165 0.580433 23 1 0 -2.108842 -1.074418 0.476085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551313 0.000000 3 C 2.533815 2.583860 0.000000 4 C 1.553357 2.533818 1.551311 0.000000 5 H 1.094873 2.167676 3.278746 2.199224 0.000000 6 H 2.206311 3.290435 2.173775 1.095325 2.934961 7 C 2.522833 1.550152 2.531111 2.961703 3.471262 8 H 3.475909 2.176085 3.299008 3.972179 4.308278 9 C 2.961726 2.531108 1.550141 2.522919 3.959636 10 H 3.972111 3.298855 2.175999 3.475932 4.912523 11 H 3.495489 3.676995 1.093565 2.193010 4.170846 12 H 2.193010 1.093565 3.676995 3.495489 2.495025 13 C 2.872628 2.400043 1.518762 2.485086 3.276669 14 H 3.876770 3.441132 2.278450 3.321334 4.136474 15 C 2.485108 1.518754 2.400037 2.872600 2.757946 16 H 3.321357 2.278434 3.441130 3.876736 3.329084 17 O 2.950911 2.503991 3.495468 3.504878 3.948340 18 O 3.505227 3.495672 2.504060 2.951316 4.580880 19 C 3.305465 3.380914 3.380724 3.305403 4.372850 20 H 4.371720 4.359532 4.359409 4.371702 5.423831 21 H 2.989771 3.550161 3.549824 2.989588 3.960310 22 H 2.199204 3.278644 2.167626 1.094868 2.341895 23 H 1.095317 2.173720 3.290333 2.206297 1.756160 6 7 8 9 10 6 H 0.000000 7 C 3.359155 0.000000 8 H 4.427348 1.093481 0.000000 9 C 2.761429 1.549450 2.209593 0.000000 10 H 3.739444 2.209599 2.379306 1.093480 0.000000 11 H 2.513118 3.484554 4.180058 2.179809 2.474558 12 H 4.192777 2.179846 2.474610 3.484567 4.179917 13 C 3.437733 2.850791 3.278328 2.460829 2.750535 14 H 4.241859 3.857304 4.143226 3.300066 3.322674 15 C 3.869659 2.460892 2.750830 2.850723 3.278017 16 H 4.906215 3.300138 3.323000 3.857226 4.142875 17 O 3.504175 1.437541 2.037427 2.373572 3.103174 18 O 2.616349 2.373563 3.102934 1.437523 2.037388 19 C 2.890026 2.327730 3.100802 2.327678 3.100903 20 H 3.858075 3.155658 3.691704 3.155657 3.691913 21 H 2.360137 2.937393 3.876392 2.937274 3.876371 22 H 1.756167 3.959558 4.912553 3.471291 4.308205 23 H 2.361370 2.761163 3.739161 3.359054 4.427211 11 12 13 14 15 11 H 0.000000 12 H 4.769766 0.000000 13 C 2.183822 3.338296 0.000000 14 H 2.497907 4.302940 1.086845 0.000000 15 C 3.338306 2.183797 1.336592 2.149702 0.000000 16 H 4.302958 2.497859 2.149703 2.573701 1.086846 17 O 4.344132 2.809122 4.160046 5.196207 3.772126 18 O 2.809061 4.344368 3.772136 4.590755 4.160105 19 C 3.953067 3.953396 4.492669 5.467163 4.492734 20 H 4.821018 4.821258 5.477108 6.415945 5.477149 21 H 4.104668 4.105231 4.738106 5.730647 4.738227 22 H 2.495036 4.170729 2.757780 3.328913 3.276488 23 H 4.192671 2.513116 3.869618 4.906188 3.437705 16 17 18 19 20 16 H 0.000000 17 O 4.590808 0.000000 18 O 5.196242 2.302317 0.000000 19 C 5.467267 1.421117 1.421078 0.000000 20 H 6.416016 2.050577 2.050506 1.093308 0.000000 21 H 5.730841 2.072453 2.072470 1.097241 1.807633 22 H 4.136269 4.580511 3.948744 4.372804 5.423841 23 H 4.241855 2.615684 3.504439 2.889997 3.857975 21 22 23 21 H 0.000000 22 H 3.960162 0.000000 23 H 2.360393 2.935027 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703129 -0.777135 1.431256 2 6 0 0.799589 -1.291909 -0.028975 3 6 0 0.799404 1.291951 -0.028140 4 6 0 0.703077 0.776222 1.431761 5 1 0 1.550981 -1.171573 2.000741 6 1 0 -0.202097 1.180053 1.897937 7 6 0 -0.425941 -0.774533 -0.824821 8 1 0 -0.407794 -1.189196 -1.836465 9 6 0 -0.425973 0.774917 -0.824422 10 1 0 -0.407578 1.190110 -1.835844 11 1 0 0.825191 2.384914 -0.053666 12 1 0 0.825571 -2.384851 -0.055198 13 6 0 2.027589 0.668611 -0.668177 14 1 0 2.824649 1.287348 -1.072025 15 6 0 2.027675 -0.667980 -0.668608 16 1 0 2.824818 -1.286353 -1.072850 17 8 0 -1.690312 -1.151138 -0.253807 18 8 0 -1.690510 1.151179 -0.253592 19 6 0 -2.306646 -0.000061 0.307198 20 1 0 -3.363757 -0.000087 0.028200 21 1 0 -2.183729 -0.000191 1.397532 22 1 0 1.550995 1.170322 2.001372 23 1 0 -0.202086 -1.181316 1.897024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131642 1.1749800 1.0761013 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8612206411 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-20-exo-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000141 -0.000013 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501449 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000472181 -0.000858031 0.001469300 2 6 0.000832331 -0.000365588 -0.001054636 3 6 0.000834572 0.000367872 -0.001054780 4 6 0.000470406 0.000853865 0.001466635 5 1 0.000096967 0.000526985 0.000117937 6 1 -0.000181931 -0.000447207 -0.000577354 7 6 -0.004582449 -0.002795783 0.001427780 8 1 0.000664262 0.000470695 -0.000635882 9 6 -0.004578067 0.002796170 0.001416798 10 1 0.000660112 -0.000473363 -0.000637050 11 1 -0.000143038 0.000326879 0.000210725 12 1 -0.000146680 -0.000326802 0.000210641 13 6 -0.002332019 0.003877403 0.000511693 14 1 0.000591731 -0.000879745 -0.000154170 15 6 -0.002330700 -0.003876655 0.000505931 16 1 0.000591908 0.000880687 -0.000153790 17 8 0.002383141 0.005052152 0.000427558 18 8 0.002391544 -0.005040726 0.000433297 19 6 0.008426998 -0.000008704 -0.007958160 20 1 -0.002142569 -0.000003149 0.001962467 21 1 -0.001890470 0.000000529 0.002515338 22 1 0.000096628 -0.000524270 0.000123063 23 1 -0.000184857 0.000446787 -0.000573341 ------------------------------------------------------------------- Cartesian Forces: Max 0.008426998 RMS 0.002203712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005105915 RMS 0.000931015 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6745D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01260 0.01607 Eigenvalues --- 0.01845 0.01948 0.02880 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08428 0.08831 0.09161 0.10046 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15551 0.15994 Eigenvalues --- 0.16328 0.19021 0.20795 0.23703 0.24190 Eigenvalues --- 0.25246 0.25775 0.27140 0.27761 0.27796 Eigenvalues --- 0.29960 0.32052 0.32905 0.32925 0.32943 Eigenvalues --- 0.33108 0.33157 0.33249 0.33287 0.33748 Eigenvalues --- 0.34370 0.35004 0.36130 0.36216 0.36265 Eigenvalues --- 0.39355 0.39451 0.51661 RFO step: Lambda=-5.92193208D-04 EMin= 3.65424520D-03 Quartic linear search produced a step of 0.10682. Iteration 1 RMS(Cart)= 0.00892298 RMS(Int)= 0.00009044 Iteration 2 RMS(Cart)= 0.00007443 RMS(Int)= 0.00004043 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93156 0.00115 0.00012 0.00435 0.00446 2.93602 R2 2.93542 0.00055 0.00187 0.00092 0.00275 2.93817 R3 2.06901 -0.00005 -0.00176 0.00035 -0.00142 2.06759 R4 2.06985 -0.00026 -0.00191 -0.00028 -0.00219 2.06765 R5 2.92936 -0.00014 -0.00073 -0.00006 -0.00077 2.92859 R6 2.06654 0.00032 -0.00274 0.00188 -0.00085 2.06568 R7 2.87003 -0.00170 0.00021 -0.00624 -0.00603 2.86400 R8 2.93155 0.00115 0.00012 0.00435 0.00446 2.93601 R9 2.92934 -0.00013 -0.00074 -0.00004 -0.00076 2.92859 R10 2.06654 0.00032 -0.00274 0.00189 -0.00085 2.06568 R11 2.87004 -0.00170 0.00021 -0.00625 -0.00604 2.86400 R12 2.06987 -0.00026 -0.00191 -0.00030 -0.00221 2.06765 R13 2.06900 -0.00005 -0.00176 0.00036 -0.00140 2.06760 R14 2.06638 0.00042 -0.00268 0.00221 -0.00047 2.06591 R15 2.92804 0.00059 -0.00163 0.00647 0.00483 2.93287 R16 2.71656 -0.00511 -0.00127 -0.01358 -0.01486 2.70169 R17 2.06638 0.00042 -0.00269 0.00221 -0.00048 2.06590 R18 2.71652 -0.00510 -0.00127 -0.01357 -0.01484 2.70168 R19 2.05384 -0.00001 0.00175 -0.00055 0.00120 2.05504 R20 2.52579 0.00265 -0.00110 0.00542 0.00431 2.53010 R21 2.05384 -0.00001 0.00175 -0.00055 0.00120 2.05504 R22 2.68552 -0.00403 -0.00353 -0.01167 -0.01516 2.67036 R23 2.68545 -0.00401 -0.00353 -0.01162 -0.01511 2.67034 R24 2.06605 0.00157 -0.00123 0.00551 0.00428 2.07033 R25 2.07348 0.00229 -0.00037 0.00759 0.00722 2.08070 A1 1.90937 0.00011 -0.00112 0.00217 0.00105 1.91042 A2 1.89854 0.00036 -0.00140 0.00606 0.00467 1.90320 A3 1.90626 -0.00025 -0.00007 -0.00451 -0.00459 1.90167 A4 1.93919 -0.00030 0.00106 -0.00285 -0.00181 1.93738 A5 1.94856 -0.00018 0.00131 -0.00538 -0.00408 1.94448 A6 1.86070 0.00028 0.00019 0.00475 0.00493 1.86564 A7 1.90006 0.00007 -0.00077 0.00008 -0.00069 1.89937 A8 1.93445 -0.00006 0.00034 -0.00010 0.00022 1.93467 A9 1.88640 0.00004 0.00133 -0.00065 0.00068 1.88708 A10 1.91776 0.00023 -0.00108 0.00238 0.00129 1.91905 A11 1.86079 -0.00064 0.00163 -0.00658 -0.00495 1.85584 A12 1.96197 0.00033 -0.00136 0.00450 0.00315 1.96512 A13 1.90017 0.00007 -0.00078 0.00004 -0.00074 1.89942 A14 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93467 A15 1.88637 0.00004 0.00134 -0.00065 0.00070 1.88706 A16 1.91772 0.00024 -0.00109 0.00240 0.00132 1.91904 A17 1.86072 -0.00064 0.00164 -0.00654 -0.00492 1.85581 A18 1.96199 0.00033 -0.00136 0.00448 0.00313 1.96512 A19 1.90937 0.00012 -0.00112 0.00218 0.00105 1.91042 A20 1.94857 -0.00018 0.00132 -0.00539 -0.00408 1.94449 A21 1.93917 -0.00030 0.00106 -0.00283 -0.00179 1.93738 A22 1.90633 -0.00025 -0.00006 -0.00455 -0.00462 1.90171 A23 1.89848 0.00036 -0.00140 0.00610 0.00470 1.90318 A24 1.86071 0.00028 0.00018 0.00473 0.00491 1.86562 A25 1.91271 0.00002 -0.00410 0.00247 -0.00179 1.91092 A26 1.91096 0.00026 -0.00038 0.00171 0.00131 1.91227 A27 1.98666 -0.00027 0.00384 -0.00713 -0.00330 1.98337 A28 1.96000 -0.00020 -0.00339 -0.00304 -0.00654 1.95346 A29 1.85744 0.00069 0.00458 0.00820 0.01287 1.87031 A30 1.83574 -0.00052 -0.00007 -0.00252 -0.00264 1.83311 A31 1.91097 0.00026 -0.00038 0.00170 0.00130 1.91228 A32 1.91261 0.00002 -0.00410 0.00253 -0.00174 1.91087 A33 1.98678 -0.00027 0.00383 -0.00717 -0.00334 1.98344 A34 1.96001 -0.00020 -0.00339 -0.00304 -0.00654 1.95347 A35 1.83575 -0.00053 -0.00007 -0.00255 -0.00266 1.83309 A36 1.85741 0.00069 0.00458 0.00822 0.01289 1.87030 A37 2.11297 0.00102 0.00351 0.00495 0.00846 2.12143 A38 1.99392 0.00013 -0.00063 0.00297 0.00234 1.99626 A39 2.17624 -0.00116 -0.00288 -0.00799 -0.01087 2.16537 A40 1.99394 0.00013 -0.00063 0.00297 0.00233 1.99627 A41 2.11295 0.00102 0.00352 0.00496 0.00847 2.12142 A42 2.17624 -0.00116 -0.00288 -0.00799 -0.01088 2.16537 A43 1.90293 -0.00003 -0.00083 -0.00118 -0.00197 1.90096 A44 1.90292 -0.00003 -0.00083 -0.00116 -0.00196 1.90096 A45 1.88847 0.00106 0.00191 0.00313 0.00497 1.89344 A46 1.89503 0.00030 0.00229 0.00481 0.00696 1.90199 A47 1.92154 0.00034 0.00104 0.00509 0.00607 1.92761 A48 1.89498 0.00031 0.00229 0.00485 0.00700 1.90198 A49 1.92161 0.00034 0.00102 0.00508 0.00605 1.92766 A50 1.94110 -0.00226 -0.00807 -0.02231 -0.03036 1.91074 D1 -1.05400 0.00043 -0.00160 0.00342 0.00183 -1.05217 D2 3.11793 0.00014 0.00004 0.00048 0.00054 3.11846 D3 0.96068 -0.00027 0.00063 -0.00464 -0.00400 0.95668 D4 3.10805 0.00051 -0.00133 0.00182 0.00048 3.10853 D5 0.99679 0.00022 0.00032 -0.00112 -0.00081 0.99598 D6 -1.16046 -0.00019 0.00090 -0.00625 -0.00535 -1.16581 D7 1.08355 0.00012 -0.00073 -0.00473 -0.00546 1.07809 D8 -1.02771 -0.00018 0.00091 -0.00767 -0.00675 -1.03446 D9 3.09823 -0.00058 0.00150 -0.01279 -0.01129 3.08694 D10 0.00007 0.00000 -0.00002 -0.00003 -0.00005 0.00002 D11 2.11223 -0.00036 0.00002 -0.00778 -0.00777 2.10446 D12 -2.09626 -0.00033 0.00178 -0.00725 -0.00545 -2.10171 D13 2.09648 0.00033 -0.00181 0.00712 0.00530 2.10179 D14 -2.07454 -0.00003 -0.00177 -0.00063 -0.00242 -2.07696 D15 0.00016 0.00000 -0.00001 -0.00010 -0.00010 0.00005 D16 -2.11201 0.00036 -0.00003 0.00767 0.00764 -2.10437 D17 0.00016 0.00000 0.00000 -0.00008 -0.00008 0.00007 D18 2.07485 0.00003 0.00177 0.00045 0.00223 2.07708 D19 -3.07114 -0.00040 -0.00545 -0.00477 -0.01016 -3.08130 D20 1.05504 -0.00034 0.00207 -0.00374 -0.00168 1.05336 D21 -0.99370 0.00031 0.00006 0.00275 0.00281 -0.99089 D22 -0.94968 -0.00029 -0.00622 -0.00336 -0.00952 -0.95920 D23 -3.10668 -0.00023 0.00130 -0.00232 -0.00104 -3.10772 D24 1.12776 0.00043 -0.00071 0.00417 0.00345 1.13121 D25 1.18089 -0.00014 -0.00748 -0.00057 -0.00800 1.17289 D26 -0.97611 -0.00008 0.00003 0.00047 0.00048 -0.97563 D27 -3.02485 0.00057 -0.00198 0.00696 0.00497 -3.01988 D28 -1.01192 0.00027 -0.00087 0.00430 0.00343 -1.00849 D29 2.11897 0.00011 -0.00038 -0.00187 -0.00229 2.11668 D30 1.02833 0.00004 -0.00029 0.00067 0.00041 1.02874 D31 -2.12396 -0.00012 0.00019 -0.00551 -0.00530 -2.12927 D32 3.13074 0.00010 -0.00135 0.00194 0.00061 3.13135 D33 -0.02156 -0.00006 -0.00086 -0.00423 -0.00510 -0.02666 D34 1.05385 -0.00043 0.00163 -0.00337 -0.00174 1.05211 D35 -1.08375 -0.00012 0.00075 0.00482 0.00557 -1.07818 D36 -3.10826 -0.00051 0.00135 -0.00170 -0.00035 -3.10861 D37 -3.11805 -0.00013 -0.00001 -0.00042 -0.00045 -3.11850 D38 1.02754 0.00018 -0.00090 0.00777 0.00686 1.03439 D39 -0.99697 -0.00021 -0.00030 0.00124 0.00094 -0.99603 D40 -0.96079 0.00027 -0.00060 0.00468 0.00407 -0.95671 D41 -3.09839 0.00058 -0.00149 0.01287 0.01138 -3.08701 D42 1.16029 0.00019 -0.00089 0.00634 0.00546 1.16575 D43 -1.05480 0.00034 -0.00208 0.00364 0.00158 -1.05323 D44 3.07143 0.00040 0.00544 0.00465 0.01002 3.08145 D45 0.99403 -0.00032 -0.00007 -0.00291 -0.00298 0.99105 D46 3.10687 0.00023 -0.00130 0.00224 0.00096 3.10783 D47 0.94991 0.00029 0.00622 0.00325 0.00941 0.95932 D48 -1.12748 -0.00043 0.00071 -0.00431 -0.00360 -1.13108 D49 0.97633 0.00008 -0.00004 -0.00056 -0.00057 0.97576 D50 -1.18063 0.00014 0.00748 0.00045 0.00788 -1.17275 D51 3.02516 -0.00057 0.00197 -0.00711 -0.00512 3.02004 D52 -2.11895 -0.00011 0.00038 0.00187 0.00228 -2.11667 D53 1.01195 -0.00027 0.00086 -0.00429 -0.00342 1.00853 D54 2.12391 0.00012 -0.00019 0.00554 0.00533 2.12924 D55 -1.02838 -0.00004 0.00029 -0.00062 -0.00037 -1.02875 D56 0.02158 0.00006 0.00086 0.00422 0.00509 0.02667 D57 -3.13071 -0.00010 0.00134 -0.00194 -0.00061 -3.13132 D58 -0.00015 0.00000 0.00000 0.00006 0.00006 -0.00009 D59 2.12863 0.00008 -0.00808 0.00242 -0.00561 2.12302 D60 -2.14160 0.00049 -0.00431 0.00920 0.00491 -2.13669 D61 -2.12904 -0.00008 0.00808 -0.00224 0.00580 -2.12324 D62 -0.00026 0.00000 0.00000 0.00012 0.00012 -0.00014 D63 2.01269 0.00041 0.00377 0.00690 0.01065 2.02334 D64 2.14116 -0.00049 0.00432 -0.00902 -0.00472 2.13644 D65 -2.01325 -0.00041 -0.00376 -0.00666 -0.01039 -2.02364 D66 -0.00029 0.00000 0.00001 0.00012 0.00013 -0.00016 D67 1.89908 -0.00016 0.00193 -0.01026 -0.00830 1.89078 D68 -2.27545 0.00018 0.00207 -0.00584 -0.00365 -2.27910 D69 -0.19271 0.00002 0.00033 -0.00665 -0.00631 -0.19902 D70 -1.89868 0.00016 -0.00195 0.01011 0.00813 -1.89054 D71 0.19320 -0.00002 -0.00035 0.00645 0.00610 0.19929 D72 2.27594 -0.00018 -0.00208 0.00563 0.00343 2.27936 D73 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 D74 -3.13045 0.00015 -0.00057 0.00632 0.00573 -3.12472 D75 3.13045 -0.00015 0.00057 -0.00633 -0.00574 3.12471 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D77 0.32101 0.00026 -0.00013 0.01213 0.01205 0.33306 D78 2.37459 0.00137 0.00474 0.02226 0.02709 2.40168 D79 -1.77978 -0.00102 -0.00309 0.00098 -0.00216 -1.78193 D80 -0.32121 -0.00025 0.00014 -0.01206 -0.01197 -0.33318 D81 -2.37483 -0.00137 -0.00473 -0.02215 -0.02698 -2.40180 D82 1.77953 0.00102 0.00311 -0.00089 0.00226 1.78179 Item Value Threshold Converged? Maximum Force 0.005106 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.059457 0.001800 NO RMS Displacement 0.008937 0.001200 NO Predicted change in Energy=-3.414556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209466 -0.670968 0.010553 2 6 0 -1.110253 -1.188089 -1.451173 3 6 0 -1.110300 1.401879 -1.450363 4 6 0 -1.209476 0.883844 0.011039 5 1 0 -0.365719 -1.063306 0.586113 6 1 0 -2.119556 1.283120 0.468759 7 6 0 -2.332944 -0.668881 -2.249396 8 1 0 -2.306493 -1.076812 -3.263322 9 6 0 -2.332928 0.883127 -2.248971 10 1 0 -2.306329 1.291618 -3.262664 11 1 0 -1.084971 2.494422 -1.474961 12 1 0 -1.084875 -2.280615 -1.476448 13 6 0 0.113055 0.776554 -2.090135 14 1 0 0.918311 1.385850 -2.493794 15 6 0 0.113070 -0.562319 -2.090564 16 1 0 0.918344 -1.171336 -2.494606 17 8 0 -3.589959 -1.039758 -1.678141 18 8 0 -3.590027 1.253695 -1.677718 19 6 0 -4.192726 0.106856 -1.113528 20 1 0 -5.259918 0.106878 -1.361276 21 1 0 -4.069845 0.106627 -0.019344 22 1 0 -0.365702 1.275831 0.586800 23 1 0 -2.119577 -1.070535 0.467958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553673 0.000000 3 C 2.537874 2.589969 0.000000 4 C 1.554812 2.537876 1.553670 0.000000 5 H 1.094124 2.172656 3.283104 2.198642 0.000000 6 H 2.203787 3.288116 2.171573 1.094156 2.931797 7 C 2.523802 1.549745 2.534040 2.963562 3.473565 8 H 3.476555 2.174226 3.295696 3.971027 4.311025 9 C 2.963584 2.534039 1.549741 2.523844 3.961845 10 H 3.970995 3.295609 2.174184 3.476564 4.911692 11 H 3.498849 3.682675 1.093113 2.194917 4.174060 12 H 2.194917 1.093113 3.682675 3.498849 2.500636 13 C 2.873547 2.400953 1.515565 2.485062 3.282776 14 H 3.876814 3.439083 2.281286 3.324707 4.139194 15 C 2.485075 1.515562 2.400951 2.873542 2.764928 16 H 3.324720 2.281280 3.439081 3.876807 3.339359 17 O 2.941844 2.494486 3.487433 3.495751 3.939940 18 O 3.495950 3.487537 2.494533 2.942060 4.570513 19 C 3.281525 3.360435 3.360341 3.281485 4.347877 20 H 4.346622 4.347958 4.347907 4.346608 5.395817 21 H 2.964341 3.533498 3.533327 2.964237 3.931396 22 H 2.198641 3.283077 2.172636 1.094125 2.339138 23 H 1.094155 2.171547 3.288074 2.203782 1.757848 6 7 8 9 10 6 H 0.000000 7 C 3.353238 0.000000 8 H 4.419576 1.093231 0.000000 9 C 2.755282 1.552008 2.207027 0.000000 10 H 3.736104 2.207029 2.368430 1.093227 0.000000 11 H 2.513099 3.487645 4.176609 2.180082 2.476759 12 H 4.189822 2.180095 2.476775 3.487649 4.176525 13 C 3.433527 2.845620 3.265814 2.453450 2.737431 14 H 4.244515 3.853869 4.129920 3.298973 3.316374 15 C 3.865281 2.453480 2.737581 2.845578 3.265637 16 H 4.902523 3.299009 3.316539 3.853820 4.129718 17 O 3.488127 1.429675 2.039965 2.367164 3.097375 18 O 2.602022 2.367145 3.097235 1.429668 2.039944 19 C 2.860990 2.313169 3.095248 2.313153 3.095309 20 H 3.820268 3.155588 3.706969 3.155604 3.707098 21 H 2.329379 2.931103 3.877284 2.931053 3.877282 22 H 1.757837 3.961812 4.911725 3.473585 4.310992 23 H 2.353656 2.755152 3.735964 3.353210 4.419523 11 12 13 14 15 11 H 0.000000 12 H 4.775038 0.000000 13 C 2.182837 3.340349 0.000000 14 H 2.506011 4.300083 1.087483 0.000000 15 C 3.340349 2.182831 1.338872 2.146245 0.000000 16 H 4.300085 2.505999 2.146244 2.557187 1.087483 17 O 4.336667 2.802830 4.145002 5.183952 3.756390 18 O 2.802824 4.336779 3.756404 4.583509 4.145030 19 C 3.935638 3.935793 4.465647 5.446435 4.465677 20 H 4.810766 4.810860 5.463381 6.410060 5.463395 21 H 4.090215 4.090492 4.715255 5.713231 4.715317 22 H 2.500634 4.174028 2.764864 3.339289 3.282727 23 H 4.189781 2.513089 3.865259 4.902506 3.433515 16 17 18 19 20 16 H 0.000000 17 O 4.583527 0.000000 18 O 5.183965 2.293454 0.000000 19 C 5.446484 1.413096 1.413081 0.000000 20 H 6.410085 2.050351 2.050332 1.095572 0.000000 21 H 5.713330 2.072703 2.072727 1.101062 1.793615 22 H 4.139138 4.570312 3.940153 4.347842 5.395813 23 H 4.244515 2.601675 3.488295 2.860995 3.820228 21 22 23 21 H 0.000000 22 H 3.931301 0.000000 23 H 2.329533 2.931831 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695346 -0.777600 1.433608 2 6 0 0.796115 -1.294975 -0.027922 3 6 0 0.796026 1.294994 -0.027564 4 6 0 0.695311 0.777211 1.433822 5 1 0 1.538488 -1.169825 2.010130 6 1 0 -0.215261 1.176554 1.890508 7 6 0 -0.425738 -0.775925 -0.827530 8 1 0 -0.398206 -1.184033 -1.841357 9 6 0 -0.425747 0.776083 -0.827376 10 1 0 -0.398080 1.184397 -1.841112 11 1 0 0.821364 2.387533 -0.052326 12 1 0 0.821537 -2.387505 -0.052979 13 6 0 2.020068 0.669576 -0.665931 14 1 0 2.825741 1.278815 -1.068843 15 6 0 2.020105 -0.669296 -0.666126 16 1 0 2.825816 -1.278372 -1.069208 17 8 0 -1.683352 -1.146723 -0.257543 18 8 0 -1.683456 1.146731 -0.257521 19 6 0 -2.286734 -0.000020 0.306231 20 1 0 -3.353663 -0.000058 0.057353 21 1 0 -2.165013 -0.000056 1.400544 22 1 0 1.538468 1.169313 2.010409 23 1 0 -0.215243 -1.177102 1.890118 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115768 1.1830175 1.0837310 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1212867414 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-20-exo-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000083 0.000699 0.000009 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850567 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 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 0.000141340 0.000260223 -0.000117857 2 6 0.001109403 0.000596911 -0.000410978 3 6 0.001110686 -0.000595165 -0.000411246 4 6 0.000143282 -0.000260392 -0.000117238 5 1 0.000317007 0.000007226 0.000060169 6 1 -0.000334618 0.000113810 0.000193487 7 6 -0.000806137 -0.001275618 0.000978547 8 1 -0.000134420 -0.000281168 -0.000621062 9 6 -0.000807379 0.001270923 0.000977236 10 1 -0.000136471 0.000281052 -0.000623242 11 1 -0.000148400 0.000603503 0.000172647 12 1 -0.000149226 -0.000603453 0.000172203 13 6 0.000025767 0.001067358 0.000233846 14 1 -0.000188230 -0.000434456 0.000045170 15 6 0.000027465 -0.001067134 0.000233580 16 1 -0.000188037 0.000434555 0.000045363 17 8 0.000551194 0.001255402 -0.000662181 18 8 0.000552877 -0.001248517 -0.000656526 19 6 -0.000276612 -0.000005342 -0.000579292 20 1 -0.000831173 0.000000222 0.000008981 21 1 0.000038241 0.000001787 0.000822331 22 1 0.000316481 -0.000007889 0.000060814 23 1 -0.000333037 -0.000113840 0.000195248 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275618 RMS 0.000561346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836152 RMS 0.000281432 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.41D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 8.4853D-01 2.5502D-01 Trust test= 1.02D+00 RLast= 8.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01278 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05201 0.05205 0.05544 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08455 0.08767 0.08871 0.10195 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14977 0.15985 Eigenvalues --- 0.16309 0.19024 0.20780 0.23680 0.24185 Eigenvalues --- 0.25478 0.25785 0.27277 0.27767 0.27807 Eigenvalues --- 0.30072 0.32620 0.32905 0.32940 0.32943 Eigenvalues --- 0.33111 0.33157 0.33253 0.33287 0.33743 Eigenvalues --- 0.34293 0.35730 0.36094 0.36216 0.36757 Eigenvalues --- 0.38171 0.39335 0.51234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.63067046D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02934 -0.02934 Iteration 1 RMS(Cart)= 0.00480313 RMS(Int)= 0.00000760 Iteration 2 RMS(Cart)= 0.00001011 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93602 0.00016 0.00013 0.00071 0.00084 2.93686 R2 2.93817 -0.00005 0.00008 -0.00017 -0.00009 2.93808 R3 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R4 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 R5 2.92859 0.00082 -0.00002 0.00294 0.00292 2.93151 R6 2.06568 0.00060 -0.00003 0.00159 0.00156 2.06725 R7 2.86400 -0.00029 -0.00018 -0.00110 -0.00127 2.86272 R8 2.93601 0.00016 0.00013 0.00071 0.00085 2.93686 R9 2.92859 0.00082 -0.00002 0.00294 0.00292 2.93151 R10 2.06568 0.00060 -0.00003 0.00159 0.00156 2.06725 R11 2.86400 -0.00029 -0.00018 -0.00110 -0.00128 2.86273 R12 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06857 R13 2.06760 0.00027 -0.00004 0.00063 0.00059 2.06818 R14 2.06591 0.00068 -0.00001 0.00186 0.00185 2.06776 R15 2.93287 0.00083 0.00014 0.00308 0.00322 2.93609 R16 2.70169 -0.00042 -0.00044 -0.00193 -0.00236 2.69933 R17 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06776 R18 2.70168 -0.00042 -0.00044 -0.00192 -0.00236 2.69933 R19 2.05504 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R20 2.53010 0.00053 0.00013 0.00127 0.00140 2.53150 R21 2.05504 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R22 2.67036 -0.00015 -0.00044 -0.00138 -0.00182 2.66854 R23 2.67034 -0.00015 -0.00044 -0.00137 -0.00181 2.66853 R24 2.07033 0.00081 0.00013 0.00256 0.00268 2.07301 R25 2.08070 0.00082 0.00021 0.00280 0.00301 2.08372 A1 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A2 1.90320 -0.00006 0.00014 -0.00098 -0.00084 1.90236 A3 1.90167 0.00003 -0.00013 0.00082 0.00069 1.90236 A4 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A5 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A6 1.86564 0.00006 0.00014 0.00102 0.00117 1.86681 A7 1.89937 0.00021 -0.00002 0.00139 0.00137 1.90074 A8 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A9 1.88708 -0.00025 0.00002 -0.00167 -0.00165 1.88542 A10 1.91905 -0.00010 0.00004 -0.00032 -0.00028 1.91877 A11 1.85584 0.00005 -0.00015 0.00010 -0.00004 1.85580 A12 1.96512 0.00014 0.00009 0.00200 0.00209 1.96721 A13 1.89942 0.00021 -0.00002 0.00136 0.00134 1.90076 A14 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A15 1.88706 -0.00025 0.00002 -0.00166 -0.00164 1.88542 A16 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A17 1.85581 0.00005 -0.00014 0.00012 -0.00002 1.85578 A18 1.96512 0.00014 0.00009 0.00199 0.00208 1.96721 A19 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A20 1.94449 -0.00007 -0.00012 0.00031 0.00019 1.94467 A21 1.93738 -0.00005 -0.00005 -0.00152 -0.00157 1.93580 A22 1.90171 0.00003 -0.00014 0.00080 0.00066 1.90237 A23 1.90318 -0.00006 0.00014 -0.00096 -0.00083 1.90235 A24 1.86562 0.00006 0.00014 0.00103 0.00118 1.86679 A25 1.91092 -0.00011 -0.00005 -0.00090 -0.00096 1.90996 A26 1.91227 -0.00015 0.00004 -0.00049 -0.00046 1.91182 A27 1.98337 0.00070 -0.00010 0.00578 0.00568 1.98905 A28 1.95346 0.00017 -0.00019 -0.00117 -0.00136 1.95210 A29 1.87031 -0.00019 0.00038 -0.00148 -0.00111 1.86920 A30 1.83311 -0.00041 -0.00008 -0.00173 -0.00181 1.83130 A31 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A32 1.91087 -0.00011 -0.00005 -0.00088 -0.00093 1.90994 A33 1.98344 0.00070 -0.00010 0.00575 0.00565 1.98908 A34 1.95347 0.00017 -0.00019 -0.00117 -0.00136 1.95211 A35 1.83309 -0.00040 -0.00008 -0.00171 -0.00180 1.83130 A36 1.87030 -0.00020 0.00038 -0.00148 -0.00111 1.86919 A37 2.12143 0.00024 0.00025 0.00222 0.00247 2.12390 A38 1.99626 0.00005 0.00007 0.00038 0.00044 1.99671 A39 2.16537 -0.00029 -0.00032 -0.00258 -0.00290 2.16247 A40 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A41 2.12142 0.00024 0.00025 0.00223 0.00247 2.12390 A42 2.16537 -0.00029 -0.00032 -0.00258 -0.00290 2.16247 A43 1.90096 0.00084 -0.00006 0.00365 0.00359 1.90455 A44 1.90096 0.00083 -0.00006 0.00365 0.00359 1.90455 A45 1.89344 -0.00081 0.00015 -0.00300 -0.00285 1.89059 A46 1.90199 0.00033 0.00020 0.00258 0.00278 1.90477 A47 1.92761 0.00015 0.00018 0.00037 0.00055 1.92816 A48 1.90198 0.00033 0.00021 0.00257 0.00278 1.90476 A49 1.92766 0.00015 0.00018 0.00034 0.00052 1.92818 A50 1.91074 -0.00014 -0.00089 -0.00279 -0.00368 1.90706 D1 -1.05217 0.00000 0.00005 0.00046 0.00051 -1.05166 D2 3.11846 0.00002 0.00002 0.00085 0.00087 3.11933 D3 0.95668 0.00004 -0.00012 0.00042 0.00030 0.95698 D4 3.10853 0.00005 0.00001 0.00273 0.00274 3.11127 D5 0.99598 0.00006 -0.00002 0.00312 0.00310 0.99908 D6 -1.16581 0.00009 -0.00016 0.00269 0.00253 -1.16327 D7 1.07809 0.00000 -0.00016 0.00159 0.00143 1.07952 D8 -1.03446 0.00001 -0.00020 0.00198 0.00179 -1.03267 D9 3.08694 0.00004 -0.00033 0.00155 0.00122 3.08816 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 2.10446 0.00005 -0.00023 0.00142 0.00120 2.10566 D12 -2.10171 0.00005 -0.00016 0.00192 0.00176 -2.09996 D13 2.10179 -0.00005 0.00016 -0.00197 -0.00181 2.09997 D14 -2.07696 0.00000 -0.00007 -0.00053 -0.00060 -2.07756 D15 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D16 -2.10437 -0.00005 0.00022 -0.00148 -0.00126 -2.10563 D17 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D18 2.07708 0.00000 0.00007 0.00045 0.00051 2.07759 D19 -3.08130 -0.00011 -0.00030 -0.00339 -0.00368 -3.08498 D20 1.05336 -0.00015 -0.00005 -0.00102 -0.00106 1.05230 D21 -0.99089 0.00002 0.00008 -0.00212 -0.00203 -0.99293 D22 -0.95920 -0.00010 -0.00028 -0.00448 -0.00476 -0.96395 D23 -3.10772 -0.00013 -0.00003 -0.00211 -0.00214 -3.10986 D24 1.13121 0.00004 0.00010 -0.00321 -0.00311 1.12810 D25 1.17289 0.00005 -0.00023 -0.00218 -0.00241 1.17048 D26 -0.97563 0.00001 0.00001 0.00019 0.00021 -0.97543 D27 -3.01988 0.00018 0.00015 -0.00091 -0.00076 -3.02065 D28 -1.00849 -0.00004 0.00010 -0.00054 -0.00044 -1.00893 D29 2.11668 -0.00007 -0.00007 0.00067 0.00060 2.11729 D30 1.02874 0.00012 0.00001 0.00031 0.00032 1.02907 D31 -2.12927 0.00009 -0.00016 0.00152 0.00136 -2.12790 D32 3.13135 0.00011 0.00002 0.00116 0.00118 3.13253 D33 -0.02666 0.00008 -0.00015 0.00236 0.00222 -0.02444 D34 1.05211 0.00000 -0.00005 -0.00042 -0.00047 1.05164 D35 -1.07818 0.00000 0.00016 -0.00153 -0.00137 -1.07955 D36 -3.10861 -0.00005 -0.00001 -0.00267 -0.00268 -3.11129 D37 -3.11850 -0.00002 -0.00001 -0.00083 -0.00084 -3.11934 D38 1.03439 -0.00001 0.00020 -0.00194 -0.00174 1.03266 D39 -0.99603 -0.00006 0.00003 -0.00308 -0.00305 -0.99908 D40 -0.95671 -0.00004 0.00012 -0.00039 -0.00027 -0.95699 D41 -3.08701 -0.00004 0.00033 -0.00150 -0.00117 -3.08818 D42 1.16575 -0.00009 0.00016 -0.00264 -0.00248 1.16327 D43 -1.05323 0.00015 0.00005 0.00093 0.00098 -1.05225 D44 3.08145 0.00011 0.00029 0.00329 0.00359 3.08504 D45 0.99105 -0.00002 -0.00009 0.00203 0.00194 0.99299 D46 3.10783 0.00013 0.00003 0.00204 0.00207 3.10990 D47 0.95932 0.00010 0.00028 0.00440 0.00468 0.96400 D48 -1.13108 -0.00004 -0.00011 0.00313 0.00303 -1.12805 D49 0.97576 -0.00001 -0.00002 -0.00026 -0.00028 0.97547 D50 -1.17275 -0.00005 0.00023 0.00210 0.00233 -1.17042 D51 3.02004 -0.00018 -0.00015 0.00083 0.00068 3.02071 D52 -2.11667 0.00006 0.00007 -0.00068 -0.00061 -2.11729 D53 1.00853 0.00004 -0.00010 0.00050 0.00040 1.00893 D54 2.12924 -0.00009 0.00016 -0.00150 -0.00135 2.12789 D55 -1.02875 -0.00012 -0.00001 -0.00032 -0.00033 -1.02908 D56 0.02667 -0.00008 0.00015 -0.00237 -0.00222 0.02444 D57 -3.13132 -0.00011 -0.00002 -0.00119 -0.00121 -3.13253 D58 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00003 D59 2.12302 -0.00013 -0.00016 -0.00219 -0.00235 2.12067 D60 -2.13669 -0.00051 0.00014 -0.00551 -0.00537 -2.14206 D61 -2.12324 0.00013 0.00017 0.00232 0.00249 -2.12076 D62 -0.00014 0.00000 0.00000 0.00008 0.00008 -0.00006 D63 2.02334 -0.00038 0.00031 -0.00325 -0.00294 2.02040 D64 2.13644 0.00052 -0.00014 0.00565 0.00551 2.14195 D65 -2.02364 0.00038 -0.00030 0.00341 0.00311 -2.02054 D66 -0.00016 0.00000 0.00000 0.00008 0.00009 -0.00007 D67 1.89078 -0.00006 -0.00024 0.00245 0.00221 1.89299 D68 -2.27910 0.00010 -0.00011 0.00389 0.00378 -2.27532 D69 -0.19902 0.00000 -0.00019 0.00096 0.00078 -0.19825 D70 -1.89054 0.00006 0.00024 -0.00257 -0.00234 -1.89288 D71 0.19929 0.00000 0.00018 -0.00110 -0.00092 0.19837 D72 2.27936 -0.00010 0.00010 -0.00402 -0.00392 2.27544 D73 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D74 -3.12472 0.00002 0.00017 -0.00127 -0.00110 -3.12582 D75 3.12471 -0.00002 -0.00017 0.00129 0.00112 3.12583 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 0.33306 -0.00015 0.00035 -0.00229 -0.00194 0.33112 D78 2.40168 -0.00004 0.00079 0.00054 0.00134 2.40302 D79 -1.78193 0.00009 -0.00006 -0.00103 -0.00110 -1.78303 D80 -0.33318 0.00015 -0.00035 0.00235 0.00200 -0.33117 D81 -2.40180 0.00004 -0.00079 -0.00048 -0.00128 -2.40308 D82 1.78179 -0.00009 0.00007 0.00111 0.00118 1.78296 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.027482 0.001800 NO RMS Displacement 0.004800 0.001200 NO Predicted change in Energy=-3.104815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204269 -0.670931 0.012699 2 6 0 -1.109269 -1.188786 -1.449522 3 6 0 -1.109288 1.402582 -1.448730 4 6 0 -1.204275 0.883834 0.013173 5 1 0 -0.357080 -1.061762 0.584808 6 1 0 -2.112811 1.283482 0.474775 7 6 0 -2.334370 -0.669721 -2.247142 8 1 0 -2.306669 -1.076618 -3.262506 9 6 0 -2.334365 0.883990 -2.246690 10 1 0 -2.306602 1.291481 -3.261813 11 1 0 -1.084984 2.496016 -1.471480 12 1 0 -1.084950 -2.282205 -1.472936 13 6 0 0.112406 0.776907 -2.089737 14 1 0 0.917892 1.383318 -2.495998 15 6 0 0.112414 -0.562705 -2.090145 16 1 0 0.917911 -1.168857 -2.496773 17 8 0 -3.593287 -1.037799 -1.681420 18 8 0 -3.593321 1.251741 -1.680848 19 6 0 -4.200577 0.106827 -1.120040 20 1 0 -5.268505 0.106884 -1.370876 21 1 0 -4.084388 0.106542 -0.023522 22 1 0 -0.357084 1.274327 0.585510 23 1 0 -2.112812 -1.070867 0.474036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554120 0.000000 3 C 2.538553 2.591368 0.000000 4 C 1.554765 2.538554 1.554118 0.000000 5 H 1.094434 2.172653 3.282390 2.197692 0.000000 6 H 2.204244 3.289700 2.172813 1.094638 2.931701 7 C 2.526660 1.551289 2.536282 2.966423 3.476105 8 H 3.479488 2.175605 3.296958 3.973501 4.313112 9 C 2.966435 2.536284 1.551287 2.526674 3.963961 10 H 3.973491 3.296927 2.175585 3.479487 4.912726 11 H 3.499510 3.684947 1.093941 2.194893 4.173242 12 H 2.194893 1.093941 3.684947 3.499509 2.500717 13 C 2.872300 2.401315 1.514891 2.483407 3.279377 14 H 3.875186 3.438054 2.281798 3.324006 4.134650 15 C 2.483409 1.514888 2.401317 2.872297 2.761314 16 H 3.324008 2.281795 3.438056 3.875183 3.336646 17 O 2.951616 2.499383 3.489965 3.503098 3.950873 18 O 3.503190 3.490013 2.499410 2.951711 4.578072 19 C 3.296342 3.367990 3.367949 3.296321 4.364009 20 H 4.363174 4.357084 4.357060 4.363164 5.414104 21 H 2.983431 3.544387 3.544313 2.983384 3.953204 22 H 2.197695 3.282387 2.172647 1.094436 2.336089 23 H 1.094637 2.172804 3.289686 2.204244 1.759247 6 7 8 9 10 6 H 0.000000 7 C 3.357517 0.000000 8 H 4.424355 1.094211 0.000000 9 C 2.759538 1.553711 2.208310 0.000000 10 H 3.741618 2.208312 2.368099 1.094209 0.000000 11 H 2.512882 3.490631 4.178995 2.181864 2.479626 12 H 4.190967 2.181869 2.479637 3.490634 4.178965 13 C 3.432918 2.846791 3.265404 2.454137 2.736813 14 H 4.245070 3.854103 4.127543 3.299797 3.315459 15 C 3.865081 2.454151 2.736878 2.846781 3.265341 16 H 4.901973 3.299816 3.315534 3.854091 4.127473 17 O 3.497046 1.428423 2.038805 2.365944 3.094955 18 O 2.615268 2.365938 3.094894 1.428421 2.038792 19 C 2.878666 2.314328 3.094768 2.314318 3.094792 20 H 3.840471 3.159130 3.708289 3.159133 3.708339 21 H 2.349596 2.934217 3.879583 2.934192 3.879578 22 H 1.759240 3.963950 4.912744 3.476113 4.313097 23 H 2.354349 2.759495 3.741571 3.357514 4.424342 11 12 13 14 15 11 H 0.000000 12 H 4.778222 0.000000 13 C 2.184335 3.342495 0.000000 14 H 2.509830 4.300476 1.087010 0.000000 15 C 3.342497 2.184333 1.339612 2.144882 0.000000 16 H 4.300478 2.509828 2.144881 2.552176 1.087010 17 O 4.338607 2.807805 4.146328 5.184215 3.758323 18 O 2.807812 4.338655 3.758333 4.586156 4.146349 19 C 3.941910 3.941972 4.471145 5.451735 4.471160 20 H 4.818705 4.818744 5.469907 6.416127 5.469917 21 H 4.099096 4.099213 4.725644 5.724168 4.725671 22 H 2.500715 4.173238 2.761303 3.336635 3.279367 23 H 4.190956 2.512875 3.865073 4.901968 3.432912 16 17 18 19 20 16 H 0.000000 17 O 4.586162 0.000000 18 O 5.184230 2.289540 0.000000 19 C 5.451759 1.412133 1.412123 0.000000 20 H 6.416143 2.052582 2.052565 1.096991 0.000000 21 H 5.724212 2.073481 2.073489 1.102656 1.793738 22 H 4.134638 4.577981 3.950965 4.363989 5.414095 23 H 4.245066 2.615127 3.497133 2.878681 3.840468 21 22 23 21 H 0.000000 22 H 3.953156 0.000000 23 H 2.349674 2.931714 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705914 -0.777467 1.433599 2 6 0 0.797538 -1.295679 -0.028711 3 6 0 0.797496 1.295689 -0.028553 4 6 0 0.705894 0.777298 1.433693 5 1 0 1.554427 -1.168151 2.003843 6 1 0 -0.201576 1.177050 1.897296 7 6 0 -0.429408 -0.776820 -0.823623 8 1 0 -0.404050 -1.183965 -1.838949 9 6 0 -0.429417 0.776891 -0.823551 10 1 0 -0.404005 1.184134 -1.838835 11 1 0 0.821737 2.389118 -0.051626 12 1 0 0.821814 -2.389103 -0.051914 13 6 0 2.017711 0.669869 -0.672229 14 1 0 2.822250 1.276188 -1.080499 15 6 0 2.017732 -0.669743 -0.672310 16 1 0 2.822291 -1.275987 -1.080650 17 8 0 -1.687010 -1.144772 -0.254903 18 8 0 -1.687065 1.144769 -0.254890 19 6 0 -2.293012 -0.000013 0.307600 20 1 0 -3.361517 -0.000028 0.059233 21 1 0 -2.174288 -0.000029 1.403846 22 1 0 1.554402 1.167939 2.003975 23 1 0 -0.201556 -1.177299 1.897133 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116248 1.1797056 1.0812197 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7339692300 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-20-exo-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000032 -0.001510 0.000004 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876164 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0092 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 -0.000080268 0.000174606 -0.000142520 2 6 0.000164126 0.000129726 -0.000054108 3 6 0.000164485 -0.000128803 -0.000054971 4 6 -0.000080040 -0.000174173 -0.000141039 5 1 0.000028033 -0.000072189 0.000015806 6 1 -0.000134904 0.000009511 0.000078605 7 6 -0.000172760 -0.000357543 0.000058029 8 1 0.000000178 -0.000109127 -0.000043298 9 6 -0.000172877 0.000356560 0.000055974 10 1 -0.000000446 0.000108445 -0.000044220 11 1 -0.000027710 0.000068977 0.000038171 12 1 -0.000027970 -0.000069119 0.000037948 13 6 -0.000078886 -0.000005324 0.000006485 14 1 -0.000060646 -0.000054095 0.000022168 15 6 -0.000078757 0.000005895 0.000005430 16 1 -0.000060681 0.000054143 0.000022078 17 8 0.000254516 -0.000252875 -0.000148314 18 8 0.000257277 0.000256317 -0.000145883 19 6 -0.000050746 -0.000002845 0.000594788 20 1 0.000117651 -0.000000529 -0.000264535 21 1 0.000146949 0.000000601 0.000008210 22 1 0.000027863 0.000071361 0.000015594 23 1 -0.000134389 -0.000009520 0.000079603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594788 RMS 0.000143644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328830 RMS 0.000089163 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.56D-05 DEPred=-3.10D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6187D-02 Trust test= 8.24D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01281 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04415 0.04522 0.04928 0.04931 Eigenvalues --- 0.05187 0.05198 0.05729 0.06549 0.06889 Eigenvalues --- 0.07448 0.07644 0.07762 0.07814 0.08127 Eigenvalues --- 0.08173 0.08872 0.09504 0.10262 0.10294 Eigenvalues --- 0.11818 0.11996 0.12223 0.14575 0.15987 Eigenvalues --- 0.16330 0.19028 0.21029 0.23986 0.24197 Eigenvalues --- 0.25496 0.25787 0.27745 0.27809 0.28329 Eigenvalues --- 0.30266 0.32551 0.32905 0.32942 0.32947 Eigenvalues --- 0.33053 0.33148 0.33157 0.33287 0.33478 Eigenvalues --- 0.33882 0.35268 0.36085 0.36216 0.36236 Eigenvalues --- 0.38298 0.39338 0.51069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82096657D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84463 0.16848 -0.01311 Iteration 1 RMS(Cart)= 0.00206558 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R2 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R3 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R4 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R5 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R6 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R7 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R8 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R9 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R10 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R11 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R12 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R13 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R14 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R15 2.93609 0.00033 -0.00044 0.00217 0.00174 2.93783 R16 2.69933 -0.00031 0.00017 -0.00078 -0.00061 2.69872 R17 2.06776 0.00008 -0.00029 0.00060 0.00030 2.06806 R18 2.69933 -0.00031 0.00017 -0.00078 -0.00061 2.69872 R19 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R20 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R21 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R22 2.66854 0.00023 0.00008 0.00034 0.00042 2.66897 R23 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 R24 2.07301 -0.00005 -0.00036 0.00035 -0.00001 2.07300 R25 2.08372 0.00002 -0.00037 0.00055 0.00017 2.08389 A1 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A2 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A3 1.90236 0.00002 -0.00017 0.00038 0.00022 1.90258 A4 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93619 A5 1.94467 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A6 1.86681 0.00000 -0.00012 0.00008 -0.00004 1.86677 A7 1.90074 -0.00011 -0.00022 -0.00087 -0.00109 1.89965 A8 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A9 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A10 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A11 1.85580 0.00003 -0.00006 0.00048 0.00042 1.85622 A12 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A13 1.90076 -0.00011 -0.00022 -0.00089 -0.00110 1.89966 A14 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A15 1.88542 0.00005 0.00026 0.00041 0.00067 1.88609 A16 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A17 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85621 A18 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96767 A19 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A20 1.94467 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A21 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A22 1.90237 0.00002 -0.00016 0.00037 0.00021 1.90258 A23 1.90235 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A24 1.86679 0.00000 -0.00012 0.00009 -0.00003 1.86676 A25 1.90996 0.00006 0.00013 0.00025 0.00037 1.91033 A26 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A27 1.98905 -0.00018 -0.00093 -0.00028 -0.00121 1.98784 A28 1.95210 0.00000 0.00013 0.00083 0.00096 1.95306 A29 1.86920 0.00004 0.00034 -0.00003 0.00031 1.86952 A30 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A31 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A32 1.90994 0.00006 0.00012 0.00026 0.00038 1.91032 A33 1.98908 -0.00018 -0.00092 -0.00031 -0.00123 1.98786 A34 1.95211 0.00000 0.00013 0.00083 0.00096 1.95307 A35 1.83130 0.00009 0.00024 -0.00040 -0.00016 1.83114 A36 1.86919 0.00005 0.00034 -0.00002 0.00032 1.86951 A37 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A38 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A39 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A40 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A41 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A42 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A43 1.90455 -0.00019 -0.00058 0.00033 -0.00025 1.90430 A44 1.90455 -0.00019 -0.00058 0.00033 -0.00025 1.90430 A45 1.89059 0.00017 0.00051 -0.00056 -0.00006 1.89053 A46 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A47 1.92816 -0.00003 -0.00001 0.00036 0.00036 1.92851 A48 1.90476 -0.00016 -0.00034 -0.00084 -0.00118 1.90357 A49 1.92818 -0.00003 0.00000 0.00035 0.00035 1.92853 A50 1.90706 0.00022 0.00017 0.00149 0.00166 1.90873 D1 -1.05166 -0.00008 -0.00006 -0.00087 -0.00092 -1.05258 D2 3.11933 0.00000 -0.00013 0.00028 0.00015 3.11948 D3 0.95698 -0.00008 -0.00010 -0.00054 -0.00064 0.95634 D4 3.11127 -0.00006 -0.00042 -0.00083 -0.00125 3.11002 D5 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99890 D6 -1.16327 -0.00006 -0.00046 -0.00051 -0.00097 -1.16425 D7 1.07952 -0.00006 -0.00029 -0.00085 -0.00115 1.07838 D8 -1.03267 0.00002 -0.00037 0.00029 -0.00007 -1.03275 D9 3.08816 -0.00005 -0.00034 -0.00053 -0.00087 3.08729 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 2.10566 0.00004 -0.00029 0.00038 0.00009 2.10575 D12 -2.09996 0.00003 -0.00034 0.00043 0.00009 -2.09987 D13 2.09997 -0.00003 0.00035 -0.00045 -0.00010 2.09987 D14 -2.07756 0.00001 0.00006 -0.00006 0.00000 -2.07756 D15 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D16 -2.10563 -0.00004 0.00030 -0.00041 -0.00012 -2.10575 D17 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 D18 2.07759 -0.00001 -0.00005 0.00003 -0.00002 2.07757 D19 -3.08498 0.00008 0.00044 0.00154 0.00198 -3.08301 D20 1.05230 0.00005 0.00014 0.00056 0.00071 1.05300 D21 -0.99293 0.00006 0.00035 0.00149 0.00184 -0.99108 D22 -0.96395 0.00000 0.00061 0.00013 0.00075 -0.96321 D23 -3.10986 -0.00003 0.00032 -0.00084 -0.00052 -3.11038 D24 1.12810 -0.00001 0.00053 0.00009 0.00061 1.12872 D25 1.17048 0.00006 0.00027 0.00125 0.00152 1.17200 D26 -0.97543 0.00003 -0.00003 0.00027 0.00025 -0.97518 D27 -3.02065 0.00005 0.00018 0.00120 0.00138 -3.01927 D28 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D29 2.11729 0.00006 -0.00012 0.00108 0.00096 2.11825 D30 1.02907 0.00000 -0.00004 0.00001 -0.00004 1.02903 D31 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12767 D32 3.13253 0.00003 -0.00017 0.00057 0.00039 3.13292 D33 -0.02444 0.00001 -0.00041 0.00107 0.00066 -0.02378 D34 1.05164 0.00008 0.00005 0.00089 0.00094 1.05258 D35 -1.07955 0.00006 0.00029 0.00088 0.00116 -1.07839 D36 -3.11129 0.00006 0.00041 0.00085 0.00126 -3.11003 D37 -3.11934 0.00000 0.00012 -0.00027 -0.00014 -3.11948 D38 1.03266 -0.00002 0.00036 -0.00027 0.00009 1.03275 D39 -0.99908 -0.00001 0.00049 -0.00030 0.00019 -0.99890 D40 -0.95699 0.00008 0.00010 0.00056 0.00065 -0.95634 D41 -3.08818 0.00005 0.00033 0.00055 0.00088 -3.08730 D42 1.16327 0.00006 0.00046 0.00052 0.00098 1.16425 D43 -1.05225 -0.00005 -0.00013 -0.00059 -0.00072 -1.05297 D44 3.08504 -0.00008 -0.00043 -0.00157 -0.00200 3.08304 D45 0.99299 -0.00006 -0.00034 -0.00153 -0.00187 0.99112 D46 3.10990 0.00003 -0.00031 0.00082 0.00051 3.11040 D47 0.96400 0.00000 -0.00060 -0.00016 -0.00077 0.96323 D48 -1.12805 0.00001 -0.00052 -0.00012 -0.00064 -1.12869 D49 0.97547 -0.00003 0.00004 -0.00030 -0.00027 0.97521 D50 -1.17042 -0.00006 -0.00026 -0.00128 -0.00154 -1.17196 D51 3.02071 -0.00005 -0.00017 -0.00124 -0.00141 3.01930 D52 -2.11729 -0.00006 0.00012 -0.00109 -0.00096 -2.11825 D53 1.00893 -0.00009 -0.00011 -0.00058 -0.00069 1.00824 D54 2.12789 0.00003 0.00028 -0.00051 -0.00023 2.12766 D55 -1.02908 0.00000 0.00005 0.00000 0.00005 -1.02903 D56 0.02444 -0.00001 0.00041 -0.00108 -0.00066 0.02378 D57 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D58 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 D59 2.12067 0.00006 0.00029 0.00066 0.00095 2.12162 D60 -2.14206 0.00017 0.00090 0.00081 0.00171 -2.14034 D61 -2.12076 -0.00006 -0.00031 -0.00061 -0.00092 -2.12167 D62 -0.00006 0.00000 -0.00001 0.00004 0.00002 -0.00003 D63 2.02040 0.00011 0.00060 0.00019 0.00078 2.02119 D64 2.14195 -0.00017 -0.00092 -0.00075 -0.00167 2.14028 D65 -2.02054 -0.00011 -0.00062 -0.00011 -0.00073 -2.02126 D66 -0.00007 0.00000 -0.00001 0.00004 0.00003 -0.00004 D67 1.89299 -0.00010 -0.00045 -0.00204 -0.00249 1.89050 D68 -2.27532 -0.00010 -0.00063 -0.00192 -0.00256 -2.27788 D69 -0.19825 -0.00003 -0.00020 -0.00118 -0.00138 -0.19963 D70 -1.89288 0.00010 0.00047 0.00198 0.00245 -1.89044 D71 0.19837 0.00003 0.00022 0.00111 0.00133 0.19970 D72 2.27544 0.00010 0.00065 0.00185 0.00251 2.27795 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12582 0.00003 0.00025 -0.00053 -0.00029 -3.12611 D75 3.12583 -0.00003 -0.00025 0.00053 0.00028 3.12611 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33112 0.00008 0.00046 0.00187 0.00233 0.33345 D78 2.40302 -0.00011 0.00015 0.00006 0.00021 2.40322 D79 -1.78303 0.00003 0.00014 0.00158 0.00172 -1.78131 D80 -0.33117 -0.00008 -0.00047 -0.00184 -0.00231 -0.33348 D81 -2.40308 0.00011 -0.00016 -0.00002 -0.00018 -2.40326 D82 1.78296 -0.00003 -0.00015 -0.00154 -0.00170 1.78127 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012625 0.001800 NO RMS Displacement 0.002066 0.001200 NO Predicted change in Energy=-3.874576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206628 -0.670848 0.011647 2 6 0 -1.109118 -1.188814 -1.450311 3 6 0 -1.109128 1.402613 -1.449525 4 6 0 -1.206635 0.883762 0.012117 5 1 0 -0.360425 -1.062106 0.585094 6 1 0 -2.116232 1.283154 0.472398 7 6 0 -2.333999 -0.670178 -2.248275 8 1 0 -2.306961 -1.078106 -3.263414 9 6 0 -2.333994 0.884453 -2.247819 10 1 0 -2.306921 1.292981 -3.262715 11 1 0 -1.084955 2.496193 -1.471736 12 1 0 -1.084937 -2.282380 -1.473182 13 6 0 0.112776 0.776859 -2.089534 14 1 0 0.918475 1.382975 -2.495470 15 6 0 0.112780 -0.562663 -2.089942 16 1 0 0.918483 -1.168528 -2.496245 17 8 0 -3.591891 -1.037958 -1.680899 18 8 0 -3.591910 1.251901 -1.680281 19 6 0 -4.197218 0.106818 -1.117144 20 1 0 -5.265478 0.106883 -1.366528 21 1 0 -4.077707 0.106515 -0.020892 22 1 0 -0.360435 1.274681 0.585800 23 1 0 -2.116225 -1.070526 0.471679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554065 0.000000 3 C 2.538459 2.591427 0.000000 4 C 1.554610 2.538459 1.554063 0.000000 5 H 1.094524 2.172433 3.282540 2.197902 0.000000 6 H 2.204040 3.289637 2.173089 1.094870 2.931859 7 C 2.525513 1.551149 2.536685 2.965645 3.475137 8 H 3.478882 2.175874 3.298328 3.973506 4.312803 9 C 2.965654 2.536686 1.551149 2.525520 3.963516 10 H 3.973502 3.298310 2.175865 3.478882 4.913340 11 H 3.499340 3.685148 1.094072 2.194667 4.173366 12 H 2.194667 1.094072 3.685148 3.499339 2.500097 13 C 2.872568 2.401146 1.514672 2.483790 3.280144 14 H 3.875550 3.437672 2.281569 3.324650 4.135684 15 C 2.483791 1.514671 2.401147 2.872569 2.762097 16 H 3.324651 2.281569 3.437673 3.875551 3.337900 17 O 2.947705 2.498018 3.489131 3.499823 3.946857 18 O 3.499879 3.489160 2.498033 2.947758 4.574827 19 C 3.289766 3.365416 3.365392 3.289751 4.357175 20 H 4.356432 4.354444 4.354430 4.356422 5.406931 21 H 2.974634 3.540288 3.540244 2.974602 3.943486 22 H 2.197903 3.282541 2.172430 1.094524 2.336786 23 H 1.094869 2.173086 3.289633 2.204040 1.759479 6 7 8 9 10 6 H 0.000000 7 C 3.356335 0.000000 8 H 4.423598 1.094369 0.000000 9 C 2.757891 1.554630 2.209933 0.000000 10 H 3.739990 2.209935 2.371087 1.094369 0.000000 11 H 2.512897 3.491279 4.180792 2.181768 2.479622 12 H 4.190690 2.181770 2.479626 3.491280 4.180775 13 C 3.433411 2.847072 3.267112 2.454245 2.738188 14 H 4.245898 3.854234 4.129176 3.299759 3.316616 15 C 3.865375 2.454252 2.738223 2.847065 3.267073 16 H 4.902354 3.299770 3.316658 3.854226 4.129132 17 O 3.493110 1.428101 2.038875 2.366298 3.096218 18 O 2.610101 2.366294 3.096182 1.428100 2.038868 19 C 2.870699 2.314037 3.095738 2.314032 3.095752 20 H 3.831842 3.158303 3.708801 3.158305 3.708830 21 H 2.339914 2.933430 3.879796 2.933415 3.879794 22 H 1.759476 3.963510 4.913351 3.475142 4.312796 23 H 2.353680 2.757871 3.739968 3.356342 4.423599 11 12 13 14 15 11 H 0.000000 12 H 4.778573 0.000000 13 C 2.184570 3.342656 0.000000 14 H 2.510182 4.300414 1.086881 0.000000 15 C 3.342656 2.184569 1.339522 2.144553 0.000000 16 H 4.300414 2.510182 2.144552 2.551503 1.086881 17 O 4.338053 2.806520 4.145492 5.183420 3.757368 18 O 2.806524 4.338081 3.757374 4.585333 4.145503 19 C 3.939674 3.939711 4.468842 5.449649 4.468851 20 H 4.816290 4.816313 5.467836 6.414374 5.467841 21 H 4.095372 4.095441 4.721101 5.719678 4.721118 22 H 2.500095 4.173367 2.762095 3.337898 3.280146 23 H 4.190687 2.512893 3.865371 4.902351 3.433408 16 17 18 19 20 16 H 0.000000 17 O 4.585337 0.000000 18 O 5.183428 2.289859 0.000000 19 C 5.449663 1.412357 1.412351 0.000000 20 H 6.414383 2.051921 2.051911 1.096983 0.000000 21 H 5.719705 2.073996 2.074001 1.102747 1.794864 22 H 4.135686 4.574771 3.946906 4.357158 5.406920 23 H 4.245896 2.610027 3.493171 2.870719 3.831852 21 22 23 21 H 0.000000 22 H 3.943450 0.000000 23 H 2.339971 2.931862 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701538 -0.777355 1.433496 2 6 0 0.797454 -1.295710 -0.028430 3 6 0 0.797428 1.295717 -0.028336 4 6 0 0.701522 0.777255 1.433550 5 1 0 1.548370 -1.168454 2.006121 6 1 0 -0.207574 1.176765 1.894718 7 6 0 -0.428302 -0.777295 -0.825193 8 1 0 -0.402372 -1.185494 -1.840252 9 6 0 -0.428307 0.777336 -0.825152 10 1 0 -0.402346 1.185593 -1.840187 11 1 0 0.821570 2.389291 -0.050866 12 1 0 0.821616 -2.389282 -0.051035 13 6 0 2.018636 0.669799 -0.669514 14 1 0 2.823886 1.275812 -1.076492 15 6 0 2.018648 -0.669723 -0.669563 16 1 0 2.823910 -1.275691 -1.076585 17 8 0 -1.685572 -1.144931 -0.256343 18 8 0 -1.685604 1.144928 -0.256337 19 6 0 -2.290289 -0.000008 0.307767 20 1 0 -3.358821 -0.000017 0.059551 21 1 0 -2.169580 -0.000017 1.403888 22 1 0 1.548346 1.168333 2.006203 23 1 0 -0.207553 -1.176915 1.894628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115075 1.1809875 1.0821751 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8652395275 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-20-exo-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000586 0.000002 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879983 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 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 0.000002953 0.000059482 0.000021196 2 6 0.000071099 0.000033123 -0.000026117 3 6 0.000071450 -0.000032651 -0.000026780 4 6 0.000002686 -0.000059382 0.000022275 5 1 -0.000010314 -0.000010911 0.000020356 6 1 0.000043342 0.000008725 -0.000010134 7 6 -0.000052416 -0.000088295 -0.000018989 8 1 -0.000019335 0.000013552 0.000027751 9 6 -0.000052639 0.000087850 -0.000020025 10 1 -0.000019600 -0.000014073 0.000027440 11 1 -0.000000189 -0.000013289 0.000003743 12 1 -0.000000221 0.000013226 0.000003643 13 6 -0.000069528 0.000046316 0.000038435 14 1 -0.000000575 0.000008801 -0.000004515 15 6 -0.000069257 -0.000046006 0.000038145 16 1 -0.000000636 -0.000008801 -0.000004551 17 8 0.000071192 -0.000087957 -0.000084617 18 8 0.000072795 0.000090143 -0.000083287 19 6 -0.000226941 -0.000001745 0.000207346 20 1 0.000093661 -0.000000337 -0.000026153 21 1 0.000059528 0.000000405 -0.000115815 22 1 -0.000010311 0.000010643 0.000020262 23 1 0.000043256 -0.000008817 -0.000009610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226941 RMS 0.000057761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109467 RMS 0.000024734 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.82D-06 DEPred=-3.87D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2818D-02 Trust test= 9.86D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01257 0.01610 Eigenvalues --- 0.01827 0.01994 0.02974 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05185 0.05195 0.05827 0.06550 0.06911 Eigenvalues --- 0.07441 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08773 0.08871 0.09288 0.10261 0.10341 Eigenvalues --- 0.11814 0.11993 0.12223 0.14567 0.15988 Eigenvalues --- 0.16320 0.19028 0.20647 0.23364 0.24194 Eigenvalues --- 0.25474 0.25787 0.27742 0.27810 0.28787 Eigenvalues --- 0.29800 0.32400 0.32905 0.32936 0.32943 Eigenvalues --- 0.33154 0.33157 0.33287 0.33354 0.33850 Eigenvalues --- 0.34714 0.35319 0.36081 0.36216 0.36704 Eigenvalues --- 0.37061 0.39334 0.51071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.99910714D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01447 -0.01452 -0.00788 0.00794 Iteration 1 RMS(Cart)= 0.00021692 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R2 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R3 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R4 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R5 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R7 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R8 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R9 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R10 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R11 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R12 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R13 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R14 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R15 2.93783 0.00007 -0.00001 0.00034 0.00033 2.93816 R16 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R17 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R18 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R19 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R20 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R21 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R22 2.66897 0.00009 0.00013 0.00018 0.00031 2.66928 R23 2.66896 0.00009 0.00013 0.00019 0.00032 2.66927 R24 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 R25 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 A1 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A2 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A3 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A4 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A5 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A6 1.86677 -0.00001 -0.00004 -0.00020 -0.00024 1.86653 A7 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A8 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A9 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A10 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A11 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85614 A12 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A13 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89990 A14 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A15 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A16 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A17 1.85621 0.00000 0.00005 -0.00012 -0.00007 1.85614 A18 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A19 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A20 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A21 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A22 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A23 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A24 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A25 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A26 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A27 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A28 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95307 A29 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A30 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A31 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A32 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A33 1.98786 0.00001 0.00001 0.00010 0.00011 1.98797 A34 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A35 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A36 1.86951 -0.00002 -0.00010 -0.00007 -0.00017 1.86934 A37 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A38 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A39 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A40 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A41 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A42 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A43 1.90430 -0.00002 0.00001 -0.00014 -0.00012 1.90418 A44 1.90430 -0.00002 0.00001 -0.00014 -0.00012 1.90418 A45 1.89053 0.00000 -0.00004 0.00003 -0.00001 1.89052 A46 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A47 1.92851 -0.00002 -0.00004 -0.00018 -0.00022 1.92829 A48 1.90357 -0.00001 -0.00007 -0.00006 -0.00014 1.90344 A49 1.92853 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A50 1.90873 0.00006 0.00027 0.00047 0.00073 1.90946 D1 -1.05258 -0.00001 -0.00003 0.00002 0.00000 -1.05258 D2 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D3 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D4 3.11002 -0.00001 -0.00002 -0.00013 -0.00016 3.10987 D5 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D6 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D7 1.07838 0.00001 0.00003 0.00008 0.00010 1.07848 D8 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03269 D9 3.08729 0.00001 0.00008 0.00005 0.00013 3.08742 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10575 D12 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D13 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10003 D14 -2.07756 0.00001 0.00002 0.00014 0.00016 -2.07740 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.10575 0.00000 -0.00006 0.00007 0.00000 -2.10574 D17 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D19 -3.08301 -0.00001 0.00011 -0.00017 -0.00006 -3.08307 D20 1.05300 -0.00001 0.00002 -0.00009 -0.00007 1.05293 D21 -0.99108 -0.00002 0.00000 -0.00013 -0.00012 -0.99121 D22 -0.96321 0.00000 0.00009 -0.00014 -0.00005 -0.96326 D23 -3.11038 0.00000 0.00000 -0.00006 -0.00006 -3.11044 D24 1.12872 -0.00001 -0.00002 -0.00009 -0.00011 1.12861 D25 1.17200 -0.00001 0.00009 -0.00020 -0.00012 1.17188 D26 -0.97518 0.00000 0.00000 -0.00012 -0.00012 -0.97530 D27 -3.01927 -0.00002 -0.00002 -0.00016 -0.00018 -3.01944 D28 -1.00824 -0.00001 -0.00002 -0.00002 -0.00003 -1.00827 D29 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D30 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D31 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D32 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D33 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D34 1.05258 0.00001 0.00003 -0.00002 0.00000 1.05258 D35 -1.07839 -0.00001 -0.00003 -0.00007 -0.00010 -1.07849 D36 -3.11003 0.00001 0.00002 0.00014 0.00016 -3.10987 D37 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D38 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D39 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D40 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D41 -3.08730 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D42 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D43 -1.05297 0.00001 -0.00002 0.00008 0.00005 -1.05292 D44 3.08304 0.00001 -0.00011 0.00015 0.00005 3.08309 D45 0.99112 0.00002 0.00000 0.00011 0.00010 0.99123 D46 3.11040 0.00000 0.00000 0.00005 0.00004 3.11045 D47 0.96323 0.00000 -0.00009 0.00012 0.00004 0.96327 D48 -1.12869 0.00001 0.00002 0.00008 0.00010 -1.12859 D49 0.97521 0.00000 0.00000 0.00011 0.00011 0.97532 D50 -1.17196 0.00001 -0.00008 0.00018 0.00010 -1.17186 D51 3.01930 0.00002 0.00002 0.00014 0.00016 3.01946 D52 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D53 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D54 2.12766 -0.00002 -0.00005 -0.00027 -0.00032 2.12734 D55 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D56 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D57 -3.13291 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D58 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D59 2.12162 0.00000 0.00006 0.00003 0.00009 2.12171 D60 -2.14034 -0.00001 -0.00001 -0.00007 -0.00009 -2.14043 D61 -2.12167 0.00000 -0.00006 0.00000 -0.00006 -2.12173 D62 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 D63 2.02119 -0.00001 -0.00007 -0.00008 -0.00016 2.02103 D64 2.14028 0.00001 0.00001 0.00011 0.00012 2.14040 D65 -2.02126 0.00001 0.00007 0.00012 0.00020 -2.02107 D66 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D67 1.89050 -0.00001 0.00003 -0.00035 -0.00032 1.89018 D68 -2.27788 0.00000 -0.00001 -0.00021 -0.00022 -2.27810 D69 -0.19963 0.00000 0.00003 -0.00030 -0.00027 -0.19990 D70 -1.89044 0.00001 -0.00003 0.00032 0.00029 -1.89015 D71 0.19970 0.00000 -0.00003 0.00027 0.00024 0.19994 D72 2.27795 0.00000 0.00001 0.00017 0.00018 2.27813 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D75 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33345 0.00000 -0.00006 0.00050 0.00044 0.33389 D78 2.40322 -0.00002 -0.00021 0.00040 0.00019 2.40341 D79 -1.78131 0.00004 0.00004 0.00083 0.00087 -1.78044 D80 -0.33348 0.00001 0.00006 -0.00049 -0.00042 -0.33391 D81 -2.40326 0.00002 0.00021 -0.00038 -0.00017 -2.40343 D82 1.78127 -0.00004 -0.00004 -0.00081 -0.00085 1.78042 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001338 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-2.340764D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5546 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5511 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5511 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5147 -DE/DX = -0.0001 ! ! R12 R(4,6) 1.0949 -DE/DX = 0.0 ! ! R13 R(4,22) 1.0945 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R15 R(7,9) 1.5546 -DE/DX = 0.0001 ! ! R16 R(7,17) 1.4281 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R18 R(9,18) 1.4281 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0869 -DE/DX = 0.0 ! ! R20 R(13,15) 1.3395 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4124 -DE/DX = 0.0001 ! ! R23 R(18,19) 1.4124 -DE/DX = 0.0001 ! ! R24 R(19,20) 1.097 -DE/DX = -0.0001 ! ! R25 R(19,21) 1.1027 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 109.4863 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.9788 -DE/DX = 0.0 ! ! A3 A(2,1,23) 109.0096 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.9353 -DE/DX = 0.0 ! ! A5 A(4,1,23) 111.4024 -DE/DX = 0.0 ! ! A6 A(5,1,23) 106.9578 -DE/DX = 0.0 ! ! A7 A(1,2,7) 108.8419 -DE/DX = 0.0 ! ! A8 A(1,2,12) 110.7442 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.0651 -DE/DX = 0.0 ! ! A10 A(7,2,12) 109.9317 -DE/DX = 0.0 ! ! A11 A(7,2,15) 106.3537 -DE/DX = 0.0 ! ! A12 A(12,2,15) 112.7395 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.8425 -DE/DX = 0.0 ! ! A14 A(4,3,11) 110.7443 -DE/DX = 0.0 ! ! A15 A(4,3,13) 108.0651 -DE/DX = 0.0 ! ! A16 A(9,3,11) 109.9316 -DE/DX = 0.0 ! ! A17 A(9,3,13) 106.3531 -DE/DX = 0.0 ! ! A18 A(11,3,13) 112.7394 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.4864 -DE/DX = 0.0 ! ! A20 A(1,4,6) 111.4024 -DE/DX = 0.0 ! ! A21 A(1,4,22) 110.9353 -DE/DX = 0.0 ! ! A22 A(3,4,6) 109.0099 -DE/DX = 0.0 ! ! A23 A(3,4,22) 108.9787 -DE/DX = 0.0 ! ! A24 A(6,4,22) 106.9575 -DE/DX = 0.0 ! ! A25 A(2,7,8) 109.4539 -DE/DX = 0.0 ! ! A26 A(2,7,9) 109.5241 -DE/DX = 0.0 ! ! A27 A(2,7,17) 113.8946 -DE/DX = 0.0 ! ! A28 A(8,7,9) 111.9023 -DE/DX = 0.0 ! ! A29 A(8,7,17) 107.1154 -DE/DX = 0.0 ! ! A30 A(9,7,17) 104.9168 -DE/DX = 0.0 ! ! A31 A(3,9,7) 109.5241 -DE/DX = 0.0 ! ! A32 A(3,9,10) 109.4533 -DE/DX = 0.0 ! ! A33 A(3,9,18) 113.8958 -DE/DX = 0.0 ! ! A34 A(7,9,10) 111.9025 -DE/DX = 0.0 ! ! A35 A(7,9,18) 104.9166 -DE/DX = 0.0 ! ! A36 A(10,9,18) 107.1149 -DE/DX = 0.0 ! ! A37 A(3,13,14) 121.6976 -DE/DX = 0.0 ! ! A38 A(3,13,15) 114.4098 -DE/DX = 0.0 ! ! A39 A(14,13,15) 123.8865 -DE/DX = 0.0 ! ! A40 A(2,15,13) 114.4098 -DE/DX = 0.0 ! ! A41 A(2,15,16) 121.6976 -DE/DX = 0.0 ! ! A42 A(13,15,16) 123.8865 -DE/DX = 0.0 ! ! A43 A(7,17,19) 109.1083 -DE/DX = 0.0 ! ! A44 A(9,18,19) 109.1083 -DE/DX = 0.0 ! ! A45 A(17,19,18) 108.3196 -DE/DX = 0.0 ! ! A46 A(17,19,20) 109.0671 -DE/DX = 0.0 ! ! A47 A(17,19,21) 110.4956 -DE/DX = 0.0 ! ! A48 A(18,19,20) 109.0667 -DE/DX = 0.0 ! ! A49 A(18,19,21) 110.4964 -DE/DX = 0.0 ! ! A50 A(20,19,21) 109.3619 -DE/DX = 0.0001 ! ! D1 D(4,1,2,7) -60.3084 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 178.7331 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 54.7941 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 178.1911 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 57.2326 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -66.7063 -DE/DX = 0.0 ! ! D7 D(23,1,2,7) 61.7864 -DE/DX = 0.0 ! ! D8 D(23,1,2,12) -59.1721 -DE/DX = 0.0 ! ! D9 D(23,1,2,15) 176.8889 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 120.6508 -DE/DX = 0.0 ! ! D12 D(2,1,4,22) -120.3136 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 120.3136 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) -119.0355 -DE/DX = 0.0 ! ! D15 D(5,1,4,22) 0.0 -DE/DX = 0.0 ! ! D16 D(23,1,4,3) -120.6504 -DE/DX = 0.0 ! ! D17 D(23,1,4,6) 0.0004 -DE/DX = 0.0 ! ! D18 D(23,1,4,22) 119.036 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) -176.6433 -DE/DX = 0.0 ! ! D20 D(1,2,7,9) 60.3326 -DE/DX = 0.0 ! ! D21 D(1,2,7,17) -56.785 -DE/DX = 0.0 ! ! D22 D(12,2,7,8) -55.1877 -DE/DX = 0.0 ! ! D23 D(12,2,7,9) -178.2118 -DE/DX = 0.0 ! ! D24 D(12,2,7,17) 64.6707 -DE/DX = 0.0 ! ! D25 D(15,2,7,8) 67.1504 -DE/DX = 0.0 ! ! D26 D(15,2,7,9) -55.8737 -DE/DX = 0.0 ! ! D27 D(15,2,7,17) -172.9912 -DE/DX = 0.0 ! ! D28 D(1,2,15,13) -57.7679 -DE/DX = 0.0 ! ! D29 D(1,2,15,16) 121.3665 -DE/DX = 0.0 ! ! D30 D(7,2,15,13) 58.959 -DE/DX = 0.0 ! ! D31 D(7,2,15,16) -121.9066 -DE/DX = 0.0 ! ! D32 D(12,2,15,13) 179.503 -DE/DX = 0.0 ! ! D33 D(12,2,15,16) -1.3626 -DE/DX = 0.0 ! ! D34 D(9,3,4,1) 60.3082 -DE/DX = 0.0 ! ! D35 D(9,3,4,6) -61.7869 -DE/DX = 0.0 ! ! D36 D(9,3,4,22) -178.1913 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) -178.733 -DE/DX = 0.0 ! ! D38 D(11,3,4,6) 59.1719 -DE/DX = 0.0 ! ! D39 D(11,3,4,22) -57.2325 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -54.7941 -DE/DX = 0.0 ! ! D41 D(13,3,4,6) -176.8892 -DE/DX = 0.0 ! ! D42 D(13,3,4,22) 66.7064 -DE/DX = 0.0 ! ! D43 D(4,3,9,7) -60.3308 -DE/DX = 0.0 ! ! D44 D(4,3,9,10) 176.6452 -DE/DX = 0.0 ! ! D45 D(4,3,9,18) 56.7871 -DE/DX = 0.0 ! ! D46 D(11,3,9,7) 178.213 -DE/DX = 0.0 ! ! D47 D(11,3,9,10) 55.1891 -DE/DX = 0.0 ! ! D48 D(11,3,9,18) -64.669 -DE/DX = 0.0 ! ! D49 D(13,3,9,7) 55.8754 -DE/DX = 0.0 ! ! D50 D(13,3,9,10) -67.1485 -DE/DX = 0.0 ! ! D51 D(13,3,9,18) 172.9934 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -121.3666 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) 57.7681 -DE/DX = 0.0 ! ! D54 D(9,3,13,14) 121.9061 -DE/DX = 0.0 ! ! D55 D(9,3,13,15) -58.9592 -DE/DX = 0.0 ! ! D56 D(11,3,13,14) 1.3626 -DE/DX = 0.0 ! ! D57 D(11,3,13,15) -179.5028 -DE/DX = 0.0 ! ! D58 D(2,7,9,3) -0.0012 -DE/DX = 0.0 ! ! D59 D(2,7,9,10) 121.5599 -DE/DX = 0.0 ! ! D60 D(2,7,9,18) -122.6327 -DE/DX = 0.0 ! ! D61 D(8,7,9,3) -121.563 -DE/DX = 0.0 ! ! D62 D(8,7,9,10) -0.0019 -DE/DX = 0.0 ! ! D63 D(8,7,9,18) 115.8055 -DE/DX = 0.0 ! ! D64 D(17,7,9,3) 122.6291 -DE/DX = 0.0 ! ! D65 D(17,7,9,10) -115.8098 -DE/DX = 0.0 ! ! D66 D(17,7,9,18) -0.0025 -DE/DX = 0.0 ! ! D67 D(2,7,17,19) 108.3176 -DE/DX = 0.0 ! ! D68 D(8,7,17,19) -130.5128 -DE/DX = 0.0 ! ! D69 D(9,7,17,19) -11.4379 -DE/DX = 0.0 ! ! D70 D(3,9,18,19) -108.314 -DE/DX = 0.0 ! ! D71 D(7,9,18,19) 11.442 -DE/DX = 0.0 ! ! D72 D(10,9,18,19) 130.5169 -DE/DX = 0.0 ! ! D73 D(3,13,15,2) -0.0001 -DE/DX = 0.0 ! ! D74 D(3,13,15,16) -179.113 -DE/DX = 0.0 ! ! D75 D(14,13,15,2) 179.113 -DE/DX = 0.0 ! ! D76 D(14,13,15,16) 0.0001 -DE/DX = 0.0 ! ! D77 D(7,17,19,18) 19.1055 -DE/DX = 0.0 ! ! D78 D(7,17,19,20) 137.6946 -DE/DX = 0.0 ! ! D79 D(7,17,19,21) -102.0614 -DE/DX = 0.0 ! ! D80 D(9,18,19,17) -19.1073 -DE/DX = 0.0 ! ! D81 D(9,18,19,20) -137.6966 -DE/DX = 0.0 ! ! D82 D(9,18,19,21) 102.0592 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206628 -0.670848 0.011647 2 6 0 -1.109118 -1.188814 -1.450311 3 6 0 -1.109128 1.402613 -1.449525 4 6 0 -1.206635 0.883762 0.012117 5 1 0 -0.360425 -1.062106 0.585094 6 1 0 -2.116232 1.283154 0.472398 7 6 0 -2.333999 -0.670178 -2.248275 8 1 0 -2.306961 -1.078106 -3.263414 9 6 0 -2.333994 0.884453 -2.247819 10 1 0 -2.306921 1.292981 -3.262715 11 1 0 -1.084955 2.496193 -1.471736 12 1 0 -1.084937 -2.282380 -1.473182 13 6 0 0.112776 0.776859 -2.089534 14 1 0 0.918475 1.382975 -2.495470 15 6 0 0.112780 -0.562663 -2.089942 16 1 0 0.918483 -1.168528 -2.496245 17 8 0 -3.591891 -1.037958 -1.680899 18 8 0 -3.591910 1.251901 -1.680281 19 6 0 -4.197218 0.106818 -1.117144 20 1 0 -5.265478 0.106883 -1.366528 21 1 0 -4.077707 0.106515 -0.020892 22 1 0 -0.360435 1.274681 0.585800 23 1 0 -2.116225 -1.070526 0.471679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554065 0.000000 3 C 2.538459 2.591427 0.000000 4 C 1.554610 2.538459 1.554063 0.000000 5 H 1.094524 2.172433 3.282540 2.197902 0.000000 6 H 2.204040 3.289637 2.173089 1.094870 2.931859 7 C 2.525513 1.551149 2.536685 2.965645 3.475137 8 H 3.478882 2.175874 3.298328 3.973506 4.312803 9 C 2.965654 2.536686 1.551149 2.525520 3.963516 10 H 3.973502 3.298310 2.175865 3.478882 4.913340 11 H 3.499340 3.685148 1.094072 2.194667 4.173366 12 H 2.194667 1.094072 3.685148 3.499339 2.500097 13 C 2.872568 2.401146 1.514672 2.483790 3.280144 14 H 3.875550 3.437672 2.281569 3.324650 4.135684 15 C 2.483791 1.514671 2.401147 2.872569 2.762097 16 H 3.324651 2.281569 3.437673 3.875551 3.337900 17 O 2.947705 2.498018 3.489131 3.499823 3.946857 18 O 3.499879 3.489160 2.498033 2.947758 4.574827 19 C 3.289766 3.365416 3.365392 3.289751 4.357175 20 H 4.356432 4.354444 4.354430 4.356422 5.406931 21 H 2.974634 3.540288 3.540244 2.974602 3.943486 22 H 2.197903 3.282541 2.172430 1.094524 2.336786 23 H 1.094869 2.173086 3.289633 2.204040 1.759479 6 7 8 9 10 6 H 0.000000 7 C 3.356335 0.000000 8 H 4.423598 1.094369 0.000000 9 C 2.757891 1.554630 2.209933 0.000000 10 H 3.739990 2.209935 2.371087 1.094369 0.000000 11 H 2.512897 3.491279 4.180792 2.181768 2.479622 12 H 4.190690 2.181770 2.479626 3.491280 4.180775 13 C 3.433411 2.847072 3.267112 2.454245 2.738188 14 H 4.245898 3.854234 4.129176 3.299759 3.316616 15 C 3.865375 2.454252 2.738223 2.847065 3.267073 16 H 4.902354 3.299770 3.316658 3.854226 4.129132 17 O 3.493110 1.428101 2.038875 2.366298 3.096218 18 O 2.610101 2.366294 3.096182 1.428100 2.038868 19 C 2.870699 2.314037 3.095738 2.314032 3.095752 20 H 3.831842 3.158303 3.708801 3.158305 3.708830 21 H 2.339914 2.933430 3.879796 2.933415 3.879794 22 H 1.759476 3.963510 4.913351 3.475142 4.312796 23 H 2.353680 2.757871 3.739968 3.356342 4.423599 11 12 13 14 15 11 H 0.000000 12 H 4.778573 0.000000 13 C 2.184570 3.342656 0.000000 14 H 2.510182 4.300414 1.086881 0.000000 15 C 3.342656 2.184569 1.339522 2.144553 0.000000 16 H 4.300414 2.510182 2.144552 2.551503 1.086881 17 O 4.338053 2.806520 4.145492 5.183420 3.757368 18 O 2.806524 4.338081 3.757374 4.585333 4.145503 19 C 3.939674 3.939711 4.468842 5.449649 4.468851 20 H 4.816290 4.816313 5.467836 6.414374 5.467841 21 H 4.095372 4.095441 4.721101 5.719678 4.721118 22 H 2.500095 4.173367 2.762095 3.337898 3.280146 23 H 4.190687 2.512893 3.865371 4.902351 3.433408 16 17 18 19 20 16 H 0.000000 17 O 4.585337 0.000000 18 O 5.183428 2.289859 0.000000 19 C 5.449663 1.412357 1.412351 0.000000 20 H 6.414383 2.051921 2.051911 1.096983 0.000000 21 H 5.719705 2.073996 2.074001 1.102747 1.794864 22 H 4.135686 4.574771 3.946906 4.357158 5.406920 23 H 4.245896 2.610027 3.493171 2.870719 3.831852 21 22 23 21 H 0.000000 22 H 3.943450 0.000000 23 H 2.339971 2.931862 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701538 -0.777355 1.433496 2 6 0 0.797454 -1.295710 -0.028430 3 6 0 0.797428 1.295717 -0.028336 4 6 0 0.701522 0.777255 1.433550 5 1 0 1.548370 -1.168454 2.006121 6 1 0 -0.207574 1.176765 1.894718 7 6 0 -0.428302 -0.777295 -0.825193 8 1 0 -0.402372 -1.185494 -1.840252 9 6 0 -0.428307 0.777336 -0.825152 10 1 0 -0.402346 1.185593 -1.840187 11 1 0 0.821570 2.389291 -0.050866 12 1 0 0.821616 -2.389282 -0.051035 13 6 0 2.018636 0.669799 -0.669514 14 1 0 2.823886 1.275812 -1.076492 15 6 0 2.018648 -0.669723 -0.669563 16 1 0 2.823910 -1.275691 -1.076585 17 8 0 -1.685572 -1.144931 -0.256343 18 8 0 -1.685604 1.144928 -0.256337 19 6 0 -2.290289 -0.000008 0.307767 20 1 0 -3.358821 -0.000017 0.059551 21 1 0 -2.169580 -0.000017 1.403888 22 1 0 1.548346 1.168333 2.006203 23 1 0 -0.207553 -1.176915 1.894628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115075 1.1809875 1.0821751 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 2 2S -0.00002 -0.00006 -0.00012 -0.00020 -0.00046 3 2PX 0.00004 -0.00001 0.00010 0.00012 0.00015 4 2PY -0.00001 -0.00003 -0.00004 -0.00004 0.00004 5 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 6 3S 0.00017 0.00036 0.00102 0.00002 0.00081 7 3PX -0.00019 -0.00005 -0.00031 -0.00055 -0.00164 8 3PY 0.00008 -0.00004 -0.00011 0.00016 0.00106 9 3PZ -0.00023 -0.00002 -0.00051 -0.00019 -0.00037 10 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 11 4YY -0.00002 -0.00001 -0.00006 -0.00010 -0.00014 12 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 13 4XY -0.00001 0.00000 0.00004 -0.00002 -0.00008 14 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00005 15 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 16 2 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 17 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 18 2PX 0.00002 -0.00005 0.00000 0.00008 -0.00023 19 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 20 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 21 3S -0.00046 0.00019 -0.00126 0.00328 0.00682 22 3PX -0.00011 0.00028 0.00031 -0.00183 -0.00257 23 3PY -0.00019 0.00005 -0.00080 0.00067 0.00225 24 3PZ -0.00006 -0.00025 -0.00064 -0.00045 -0.00021 25 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 26 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 28 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 29 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 30 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 31 3 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00129 32 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 33 2PX -0.00003 -0.00004 0.00000 0.00008 0.00023 34 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S 0.00049 0.00006 -0.00126 0.00329 -0.00682 37 3PX 0.00018 0.00024 0.00031 -0.00184 0.00257 38 3PY -0.00019 0.00000 0.00080 -0.00068 0.00225 39 3PZ -0.00001 -0.00026 -0.00064 -0.00045 0.00021 40 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 41 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 42 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 43 4XY -0.00002 -0.00002 -0.00003 0.00002 -0.00006 44 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 45 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 46 4 C 1S 0.00000 -0.00001 -0.00005 -0.00010 0.00017 47 2S 0.00000 -0.00007 -0.00012 -0.00020 0.00046 48 2PX -0.00005 0.00000 0.00010 0.00012 -0.00015 49 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 50 2PZ -0.00003 -0.00001 0.00000 0.00015 -0.00026 51 3S -0.00007 0.00039 0.00102 0.00002 -0.00081 52 3PX 0.00017 -0.00010 -0.00031 -0.00055 0.00164 53 3PY 0.00009 0.00002 0.00011 -0.00016 0.00106 54 3PZ 0.00021 -0.00008 -0.00051 -0.00019 0.00037 55 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 56 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 57 4ZZ 0.00000 -0.00002 0.00000 -0.00006 0.00016 58 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 59 4XZ 0.00003 0.00001 -0.00002 0.00005 -0.00005 60 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 61 5 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 62 2S 0.00013 -0.00003 0.00017 0.00048 0.00100 63 6 H 1S 0.00008 0.00001 -0.00009 -0.00002 0.00019 64 2S -0.00012 -0.00016 -0.00016 -0.00039 0.00046 65 7 C 1S -0.00001 0.00000 -0.00016 0.70179 0.70301 66 2S -0.00008 0.00019 -0.00039 0.03509 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0.00099 0.00100 182 20 H 1S 0.00002 -0.00192 -0.00463 -0.00032 0.00062 183 2S 0.00071 -0.00377 -0.01775 -0.00269 0.00320 184 21 H 1S -0.00027 -0.00178 0.00055 -0.00058 -0.00661 185 2S -0.00828 -0.00424 0.00398 -0.00298 -0.03300 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00004 0.00006 0.00000 0.00005 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00002 -0.00004 -0.00023 0.00013 -0.00023 161 162 163 164 165 161 4XX 0.00107 162 4YY -0.00009 0.00280 163 4ZZ 0.00000 -0.00002 0.00072 164 4XY 0.00000 0.00000 0.00000 0.00151 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00050 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 -0.00017 0.00000 -0.00006 -0.00001 168 2S -0.00009 0.00288 0.00001 0.00072 0.00011 169 2PX -0.00011 0.00194 0.00007 0.00004 0.00001 170 2PY -0.00046 0.00176 -0.00004 0.00023 0.00011 171 2PZ -0.00002 0.00165 -0.00004 0.00035 0.00003 172 3S 0.00010 0.00292 0.00057 0.00025 0.00002 173 3PX -0.00041 0.00090 0.00016 0.00015 0.00006 174 3PY -0.00033 0.00012 0.00040 0.00004 -0.00001 175 3PZ -0.00015 0.00080 -0.00019 0.00009 0.00002 176 4XX 0.00004 0.00000 -0.00004 0.00000 0.00000 177 4YY -0.00013 -0.00007 -0.00005 0.00010 -0.00005 178 4ZZ -0.00003 0.00001 0.00003 0.00000 0.00000 179 4XY 0.00000 0.00013 -0.00003 0.00000 0.00000 180 4XZ 0.00000 0.00014 0.00000 0.00000 0.00000 181 4YZ -0.00004 0.00017 0.00000 0.00005 0.00000 182 20 H 1S 0.00012 0.00000 -0.00001 0.00004 0.00000 183 2S 0.00088 -0.00030 -0.00025 -0.00003 -0.00001 184 21 H 1S -0.00001 0.00000 0.00008 0.00000 0.00002 185 2S -0.00028 -0.00010 0.00065 0.00001 0.00007 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 4YZ 0.00134 167 19 C 1S -0.00008 2.04971 168 2S 0.00085 -0.01413 0.34149 169 2PX 0.00058 0.00000 0.00000 0.42250 170 2PY 0.00084 0.00000 0.00000 0.00000 0.29843 171 2PZ 0.00006 0.00000 0.00000 0.00000 0.00000 172 3S 0.00029 -0.02740 0.20762 0.00000 0.00000 173 3PX 0.00011 0.00000 0.00000 0.08935 0.00000 174 3PY 0.00005 0.00000 0.00000 0.00000 0.04066 175 3PZ 0.00027 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00001 -0.00140 0.00018 0.00000 0.00000 177 4YY 0.00010 -0.00104 -0.00718 0.00000 0.00000 178 4ZZ 0.00000 -0.00137 -0.00089 0.00000 0.00000 179 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 -0.00189 0.03360 0.09474 0.00000 183 2S 0.00001 -0.00129 0.01887 0.05547 0.00000 184 21 H 1S 0.00002 -0.00182 0.03177 0.00206 0.00000 185 2S -0.00019 -0.00088 0.01389 0.00195 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00010 -0.00007 -0.00007 171 172 173 174 175 171 2PZ 0.42352 172 3S 0.00000 0.22657 173 3PX 0.00000 0.00000 0.06343 174 3PY 0.00000 0.00000 0.00000 0.02918 175 3PZ 0.07770 0.00000 0.00000 0.00000 0.05832 176 4XX 0.00000 0.00120 0.00000 0.00000 0.00000 177 4YY 0.00000 -0.00773 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00172 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00679 0.03844 0.04905 0.00000 0.00085 183 2S 0.00530 0.02311 0.04169 0.00000 0.00051 184 21 H 1S 0.09703 0.04255 0.00078 0.00000 0.04067 185 2S 0.06196 0.02634 0.00095 0.00000 0.02673 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 -0.00002 -0.00001 0.00002 188 23 H 1S 0.00000 -0.00011 0.00012 0.00003 -0.00026 189 2S 0.00000 -0.00070 0.00040 0.00043 -0.00021 176 177 178 179 180 176 4XX 0.00328 177 4YY -0.00041 0.00365 178 4ZZ -0.00054 -0.00054 0.00373 179 4XY 0.00000 0.00000 0.00000 0.00265 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00101 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00859 -0.00138 -0.00150 0.00000 0.00099 183 2S 0.00866 -0.00237 -0.00522 0.00000 0.00020 184 21 H 1S -0.00134 -0.00151 0.00954 0.00000 0.00017 185 2S -0.00571 -0.00374 0.01139 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00001 -0.00002 0.00001 0.00001 181 182 183 184 185 181 4YZ 0.00290 182 20 H 1S 0.00000 0.22416 183 2S 0.00000 0.11539 0.16294 184 21 H 1S 0.00000 -0.00074 -0.01175 0.22505 185 2S 0.00000 -0.01328 -0.04771 0.12849 0.21975 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00037 189 2S 0.00002 0.00000 0.00011 -0.00013 -0.00004 186 187 188 189 186 22 H 1S 0.21534 187 2S 0.11192 0.15203 188 23 H 1S 0.00000 0.00036 0.21466 189 2S 0.00035 0.00345 0.10880 0.15501 Gross orbital populations: 1 1 1 C 1S 1.99223 2 2S 0.68035 3 2PX 0.72683 4 2PY 0.68418 5 2PZ 0.68604 6 3S 0.59557 7 3PX 0.33935 8 3PY 0.27163 9 3PZ 0.27918 10 4XX 0.00595 11 4YY -0.00232 12 4ZZ -0.00199 13 4XY 0.00707 14 4XZ 0.00963 15 4YZ 0.00714 16 2 C 1S 1.99295 17 2S 0.68124 18 2PX 0.68961 19 2PY 0.72281 20 2PZ 0.68573 21 3S 0.59377 22 3PX 0.22731 23 3PY 0.29307 24 3PZ 0.23823 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00444 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 31 3 C 1S 1.99295 32 2S 0.68124 33 2PX 0.68961 34 2PY 0.72281 35 2PZ 0.68573 36 3S 0.59377 37 3PX 0.22731 38 3PY 0.29307 39 3PZ 0.23822 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00444 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99223 47 2S 0.68035 48 2PX 0.72682 49 2PY 0.68418 50 2PZ 0.68604 51 3S 0.59557 52 3PX 0.33935 53 3PY 0.27163 54 3PZ 0.27918 55 4XX 0.00595 56 4YY -0.00232 57 4ZZ -0.00199 58 4XY 0.00707 59 4XZ 0.00964 60 4YZ 0.00715 61 5 H 1S 0.53167 62 2S 0.32674 63 6 H 1S 0.53027 64 2S 0.31902 65 7 C 1S 1.99264 66 2S 0.69815 67 2PX 0.60439 68 2PY 0.70705 69 2PZ 0.71233 70 3S 0.48228 71 3PX 0.13475 72 3PY 0.23681 73 3PZ 0.25907 74 4XX 0.00560 75 4YY -0.00070 76 4ZZ 0.00763 77 4XY 0.01050 78 4XZ 0.01486 79 4YZ 0.00796 80 8 H 1S 0.53953 81 2S 0.31925 82 9 C 1S 1.99264 83 2S 0.69815 84 2PX 0.60438 85 2PY 0.70706 86 2PZ 0.71233 87 3S 0.48228 88 3PX 0.13474 89 3PY 0.23681 90 3PZ 0.25907 91 4XX 0.00560 92 4YY -0.00070 93 4ZZ 0.00763 94 4XY 0.01050 95 4XZ 0.01486 96 4YZ 0.00797 97 10 H 1S 0.53953 98 2S 0.31925 99 11 H 1S 0.53498 100 2S 0.33522 101 12 H 1S 0.53498 102 2S 0.33522 103 13 C 1S 1.99207 104 2S 0.70481 105 2PX 0.68837 106 2PY 0.76738 107 2PZ 0.60141 108 3S 0.52880 109 3PX 0.24978 110 3PY 0.19742 111 3PZ 0.37926 112 4XX 0.00056 113 4YY 0.00282 114 4ZZ -0.01856 115 4XY 0.01249 116 4XZ 0.00419 117 4YZ 0.00741 118 14 H 1S 0.53036 119 2S 0.33891 120 15 C 1S 1.99207 121 2S 0.70481 122 2PX 0.68837 123 2PY 0.76738 124 2PZ 0.60141 125 3S 0.52879 126 3PX 0.24978 127 3PY 0.19742 128 3PZ 0.37926 129 4XX 0.00056 130 4YY 0.00282 131 4ZZ -0.01856 132 4XY 0.01249 133 4XZ 0.00419 134 4YZ 0.00741 135 16 H 1S 0.53036 136 2S 0.33891 137 17 O 1S 1.99233 138 2S 0.89296 139 2PX 0.89247 140 2PY 0.95956 141 2PZ 1.06568 142 3S 1.01998 143 3PX 0.48929 144 3PY 0.56353 145 3PZ 0.62281 146 4XX 0.00515 147 4YY -0.00267 148 4ZZ -0.00986 149 4XY 0.00757 150 4XZ 0.00338 151 4YZ 0.00547 152 18 O 1S 1.99233 153 2S 0.89296 154 2PX 0.89246 155 2PY 0.95956 156 2PZ 1.06569 157 3S 1.01998 158 3PX 0.48929 159 3PY 0.56353 160 3PZ 0.62281 161 4XX 0.00515 162 4YY -0.00267 163 4ZZ -0.00986 164 4XY 0.00757 165 4XZ 0.00338 166 4YZ 0.00547 167 19 C 1S 1.99196 168 2S 0.70804 169 2PX 0.72340 170 2PY 0.54088 171 2PZ 0.72453 172 3S 0.44539 173 3PX 0.23825 174 3PY 0.10383 175 3PZ 0.23919 176 4XX 0.01351 177 4YY 0.00486 178 4ZZ 0.01365 179 4XY 0.01898 180 4XZ 0.00674 181 4YZ 0.02047 182 20 H 1S 0.54159 183 2S 0.31470 184 21 H 1S 0.54351 185 2S 0.33701 186 22 H 1S 0.53167 187 2S 0.32674 188 23 H 1S 0.53027 189 2S 0.31902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086300 0.345633 -0.039855 0.357692 0.368588 -0.032809 2 C 0.345633 5.070547 0.009581 -0.039856 -0.030500 0.001503 3 C -0.039855 0.009581 5.070551 0.345633 0.001613 -0.033509 4 C 0.357692 -0.039856 0.345633 5.086299 -0.030335 0.362107 5 H 0.368588 -0.030500 0.001613 -0.030335 0.591211 0.004162 6 H -0.032809 0.001503 -0.033509 0.362107 0.004162 0.587265 7 C -0.025786 0.347115 -0.048202 -0.024581 0.004510 0.002526 8 H 0.006121 -0.063393 0.003266 0.000110 -0.000159 -0.000040 9 C -0.024581 -0.048201 0.347115 -0.025785 0.000201 -0.009894 10 H 0.000110 0.003266 -0.063394 0.006121 0.000008 0.000255 11 H 0.005162 -0.000011 0.370090 -0.040577 -0.000145 -0.001201 12 H -0.040577 0.370090 -0.000011 0.005162 -0.002393 -0.000134 13 C -0.033367 -0.051475 0.345814 -0.025714 0.002125 0.005132 14 H -0.000176 0.005506 -0.041981 0.003483 -0.000003 -0.000181 15 C -0.025714 0.345818 -0.051474 -0.033367 -0.004798 0.000880 16 H 0.003483 -0.041981 0.005506 -0.000176 0.000493 0.000019 17 O -0.001634 -0.045177 -0.001099 0.000883 0.000158 -0.000389 18 O 0.000883 -0.001098 -0.045175 -0.001633 -0.000019 0.009461 19 C 0.000601 0.001076 0.001076 0.000601 0.000015 -0.000480 20 H 0.000148 -0.000426 -0.000426 0.000148 -0.000002 0.000119 21 H -0.001133 0.002675 0.002675 -0.001134 0.000022 0.000190 22 H -0.030335 0.001613 -0.030500 0.368588 -0.010652 -0.035696 23 H 0.362107 -0.033509 0.001503 -0.032808 -0.035696 -0.009996 7 8 9 10 11 12 1 C -0.025786 0.006121 -0.024581 0.000110 0.005162 -0.040577 2 C 0.347115 -0.063393 -0.048201 0.003266 -0.000011 0.370090 3 C -0.048202 0.003266 0.347115 -0.063394 0.370090 -0.000011 4 C -0.024581 0.000110 -0.025785 0.006121 -0.040577 0.005162 5 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 6 H 0.002526 -0.000040 -0.009894 0.000255 -0.001201 -0.000134 7 C 4.895965 0.375349 0.330848 -0.036496 0.005517 -0.036973 8 H 0.375349 0.615009 -0.036497 -0.006017 -0.000168 -0.004994 9 C 0.330848 -0.036497 4.895962 0.375349 -0.036974 0.005516 10 H -0.036496 -0.006017 0.375349 0.615007 -0.004994 -0.000168 11 H 0.005517 -0.000168 -0.036974 -0.004994 0.610101 0.000000 12 H -0.036973 -0.004994 0.005516 -0.000168 0.000000 0.610101 13 C -0.017402 0.001584 -0.033693 0.002431 -0.035311 0.006776 14 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 15 C -0.033692 0.002431 -0.017402 0.001584 0.006776 -0.035311 16 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 17 O 0.227049 -0.042461 -0.032038 0.002697 -0.000074 0.000839 18 O -0.032039 0.002697 0.227050 -0.042461 0.000839 -0.000074 19 C -0.057771 0.005694 -0.057771 0.005694 -0.000360 -0.000360 20 H 0.002830 0.000248 0.002830 0.000248 -0.000002 -0.000002 21 H 0.002013 -0.000608 0.002011 -0.000608 0.000073 0.000073 22 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 23 H -0.009895 0.000255 0.002526 -0.000040 -0.000134 -0.001200 13 14 15 16 17 18 1 C -0.033367 -0.000176 -0.025714 0.003483 -0.001634 0.000883 2 C -0.051475 0.005506 0.345818 -0.041981 -0.045177 -0.001098 3 C 0.345814 -0.041981 -0.051474 0.005506 -0.001099 -0.045175 4 C -0.025714 0.003483 -0.033367 -0.000176 0.000883 -0.001633 5 H 0.002125 -0.000003 -0.004798 0.000493 0.000158 -0.000019 6 H 0.005132 -0.000181 0.000880 0.000019 -0.000389 0.009461 7 C -0.017402 0.000008 -0.033692 0.002220 0.227049 -0.032039 8 H 0.001584 0.000010 0.002431 0.000333 -0.042461 0.002697 9 C -0.033693 0.002220 -0.017402 0.000008 -0.032038 0.227050 10 H 0.002431 0.000333 0.001584 0.000010 0.002697 -0.042461 11 H -0.035311 -0.005881 0.006776 -0.000131 -0.000074 0.000839 12 H 0.006776 -0.000131 -0.035311 -0.005881 0.000839 -0.000074 13 C 4.978400 0.366283 0.654522 -0.047069 0.000846 0.002474 14 H 0.366283 0.592959 -0.047069 -0.006582 0.000003 -0.000051 15 C 0.654522 -0.047069 4.978394 0.366283 0.002474 0.000846 16 H -0.047069 -0.006582 0.366283 0.592960 -0.000051 0.000003 17 O 0.000846 0.000003 0.002474 -0.000051 8.257478 -0.048509 18 O 0.002474 -0.000051 0.000846 0.000003 -0.048509 8.257469 19 C -0.000127 0.000001 -0.000127 0.000001 0.264206 0.264210 20 H 0.000015 0.000000 0.000015 0.000000 -0.033599 -0.033600 21 H -0.000110 0.000000 -0.000110 0.000000 -0.053407 -0.053405 22 H -0.004798 0.000493 0.002125 -0.000003 -0.000019 0.000158 23 H 0.000880 0.000019 0.005132 -0.000181 0.009463 -0.000389 19 20 21 22 23 1 C 0.000601 0.000148 -0.001133 -0.030335 0.362107 2 C 0.001076 -0.000426 0.002675 0.001613 -0.033509 3 C 0.001076 -0.000426 0.002675 -0.030500 0.001503 4 C 0.000601 0.000148 -0.001134 0.368588 -0.032808 5 H 0.000015 -0.000002 0.000022 -0.010652 -0.035696 6 H -0.000480 0.000119 0.000190 -0.035696 -0.009996 7 C -0.057771 0.002830 0.002013 0.000201 -0.009895 8 H 0.005694 0.000248 -0.000608 0.000008 0.000255 9 C -0.057771 0.002830 0.002011 0.004510 0.002526 10 H 0.005694 0.000248 -0.000608 -0.000159 -0.000040 11 H -0.000360 -0.000002 0.000073 -0.002393 -0.000134 12 H -0.000360 -0.000002 0.000073 -0.000145 -0.001200 13 C -0.000127 0.000015 -0.000110 -0.004798 0.000880 14 H 0.000001 0.000000 0.000000 0.000493 0.000019 15 C -0.000127 0.000015 -0.000110 0.002125 0.005132 16 H 0.000001 0.000000 0.000000 -0.000003 -0.000181 17 O 0.264206 -0.033599 -0.053407 -0.000019 0.009463 18 O 0.264210 -0.033600 -0.053405 0.000158 -0.000389 19 C 4.641963 0.373223 0.352788 0.000015 -0.000480 20 H 0.373223 0.617884 -0.073481 -0.000002 0.000119 21 H 0.352788 -0.073481 0.701783 0.000022 0.000190 22 H 0.000015 -0.000002 0.000022 0.591210 0.004162 23 H -0.000480 0.000119 0.000190 0.004162 0.587261 Mulliken charges: 1 1 C -0.280859 2 C -0.148796 3 C -0.148796 4 C -0.280860 5 H 0.141595 6 H 0.150710 7 C 0.126687 8 H 0.141225 9 C 0.126688 10 H 0.141226 11 H 0.129801 12 H 0.129801 13 C -0.118215 14 H 0.130735 15 C -0.118213 16 H 0.130735 17 O -0.507640 18 O -0.507637 19 C 0.206313 20 H 0.143712 21 H 0.119481 22 H 0.141596 23 H 0.150712 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011449 2 C -0.018996 3 C -0.018996 4 C 0.011446 7 C 0.267912 9 C 0.267914 13 C 0.012519 15 C 0.012522 17 O -0.507640 18 O -0.507637 19 C 0.469505 Electronic spatial extent (au): = 1323.8349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4599 YY= -66.6803 ZZ= -63.5026 XY= 0.0001 XZ= -2.2499 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= 0.0001 XZ= -2.2499 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0226 YYY= 0.0004 ZZZ= -2.8513 XYY= 8.7965 XXY= -0.0003 XXZ= 1.5952 XZZ= -5.9706 YZZ= -0.0001 YYZ= -2.2180 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6948 YYYY= -446.1380 ZZZZ= -383.2132 XXXY= 0.0010 XXXZ= -18.3471 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 7.7475 ZZZY= 0.0004 XXYY= -234.1624 XXZZ= -209.6008 YYZZ= -135.8001 XXYZ= 0.0001 YYXZ= -4.0966 ZZXY= -0.0003 N-N= 6.768652395275D+02 E-N=-2.518922690225D+03 KE= 4.960157411732D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025953 2 O -19.151826 29.025934 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182389 15.889138 12 O -1.082179 2.272903 13 O -0.991856 2.736008 14 O -0.862673 1.369832 15 O -0.752367 1.586280 16 O -0.749561 1.504885 17 O -0.741182 1.507967 18 O -0.641570 1.710404 19 O -0.618470 1.581057 20 O -0.592237 1.505139 21 O -0.587799 1.480914 22 O -0.527941 1.019406 23 O -0.509547 1.090733 24 O -0.497701 1.537375 25 O -0.485262 1.473042 26 O -0.448348 1.147946 27 O -0.437962 1.530532 28 O -0.433313 1.390917 29 O -0.405296 1.380797 30 O -0.405045 1.341062 31 O -0.394954 1.177190 32 O -0.386049 1.201117 33 O -0.376009 1.489380 34 O -0.351925 1.595999 35 O -0.335971 2.232267 36 O -0.323676 1.652763 37 O -0.307108 1.458558 38 O -0.299961 1.564031 39 O -0.262197 2.081985 40 O -0.261262 1.597141 41 O -0.237735 1.751460 42 V 0.012001 1.420131 43 V 0.081308 0.928637 44 V 0.101525 1.057248 45 V 0.109084 0.991360 46 V 0.130886 1.874985 47 V 0.135916 1.155916 48 V 0.140622 1.546434 49 V 0.144994 1.066037 50 V 0.154700 1.194915 51 V 0.171914 1.351369 52 V 0.173280 1.563191 53 V 0.176101 1.276554 54 V 0.202035 1.723161 55 V 0.205303 1.205818 56 V 0.210666 1.601292 57 V 0.220244 1.666739 58 V 0.223653 1.690858 59 V 0.227627 1.186319 60 V 0.239906 1.564314 61 V 0.246746 1.897530 62 V 0.255220 1.660894 63 V 0.280589 1.671458 64 V 0.317095 2.495825 65 V 0.345307 1.893880 66 V 0.398420 2.188083 67 V 0.422389 2.115021 68 V 0.487673 1.683413 69 V 0.500291 1.875000 70 V 0.516242 1.797108 71 V 0.538631 1.935799 72 V 0.552039 2.649886 73 V 0.555047 2.022786 74 V 0.564200 2.301573 75 V 0.595793 2.315348 76 V 0.595977 2.435887 77 V 0.611269 2.342551 78 V 0.622505 2.207554 79 V 0.635243 2.521464 80 V 0.640668 2.283231 81 V 0.667164 2.358622 82 V 0.675206 2.460644 83 V 0.678649 2.701700 84 V 0.710876 2.371464 85 V 0.711421 2.257605 86 V 0.768238 2.206868 87 V 0.784684 2.153915 88 V 0.807885 2.693041 89 V 0.810953 2.249219 90 V 0.825024 2.395181 91 V 0.831578 2.609371 92 V 0.845348 2.784464 93 V 0.848273 2.792947 94 V 0.852547 2.492525 95 V 0.864612 2.688592 96 V 0.867536 2.607173 97 V 0.880279 2.586384 98 V 0.899000 2.533279 99 V 0.916036 2.689564 100 V 0.920731 2.403184 101 V 0.933711 2.518246 102 V 0.940892 2.862096 103 V 0.948589 2.797675 104 V 0.963654 2.540156 105 V 1.026825 2.599958 106 V 1.032055 2.802268 107 V 1.087934 2.312707 108 V 1.106549 2.872555 109 V 1.112244 3.112501 110 V 1.160050 2.386137 111 V 1.174790 2.557228 112 V 1.198246 2.562494 113 V 1.213517 2.288455 114 V 1.256048 2.482532 115 V 1.304689 2.609025 116 V 1.330205 2.550720 117 V 1.373059 2.938921 118 V 1.392207 2.868371 119 V 1.485232 2.626408 120 V 1.488909 2.678651 121 V 1.532442 2.725632 122 V 1.583314 2.743486 123 V 1.608997 2.758672 124 V 1.626634 2.900389 125 V 1.638738 2.834854 126 V 1.671435 2.897497 127 V 1.699201 2.985528 128 V 1.712286 3.009311 129 V 1.743288 2.988671 130 V 1.766138 3.038798 131 V 1.771459 3.106105 132 V 1.781175 3.047473 133 V 1.835459 3.347840 134 V 1.837235 3.057168 135 V 1.871272 3.326236 136 V 1.905989 3.274547 137 V 1.925466 3.387342 138 V 1.932741 3.290482 139 V 1.997073 3.524951 140 V 2.011353 3.877193 141 V 2.014800 3.693324 142 V 2.021785 3.390628 143 V 2.051473 3.637616 144 V 2.056798 3.502494 145 V 2.072632 3.515842 146 V 2.096437 3.527798 147 V 2.124976 3.542163 148 V 2.129598 3.629528 149 V 2.187380 3.452640 150 V 2.210559 3.741691 151 V 2.216161 3.874031 152 V 2.244085 3.805923 153 V 2.263054 3.674985 154 V 2.310616 3.759564 155 V 2.366546 3.767895 156 V 2.373210 3.814508 157 V 2.391231 3.785360 158 V 2.412331 3.733802 159 V 2.441142 4.009337 160 V 2.463028 3.895648 161 V 2.468384 3.929051 162 V 2.488338 3.944726 163 V 2.544567 3.988166 164 V 2.572864 4.036114 165 V 2.623857 4.313203 166 V 2.669987 4.162915 167 V 2.676456 4.200245 168 V 2.695470 4.183638 169 V 2.706656 4.236208 170 V 2.726970 4.238459 171 V 2.777135 4.474578 172 V 2.821738 4.340472 173 V 2.825682 4.374269 174 V 2.868957 4.647964 175 V 2.898676 4.626143 176 V 2.926775 4.663694 177 V 2.990722 4.591563 178 V 3.155950 5.126534 179 V 4.018662 10.853944 180 V 4.174555 10.154309 181 V 4.213960 10.609865 182 V 4.268066 10.215057 183 V 4.274133 10.388647 184 V 4.414559 10.638124 185 V 4.428031 10.558983 186 V 4.560063 10.554824 187 V 4.564671 10.637061 188 V 4.712799 11.132481 189 V 5.031562 12.107941 Total kinetic energy from orbitals= 4.960157411733D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d)|C9H12O2|HYT215|02- Nov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.2066282163,- 0.6708481499,0.0116472831|C,-1.109117639,-1.1888138623,-1.4503107935|C ,-1.109127764,1.4026132021,-1.4495246856|C,-1.2066347092,0.8837616143, 0.0121172664|H,-0.3604254735,-1.0621058316,0.5850936995|H,-2.116232148 7,1.2831537608,0.4723976717|C,-2.3339985193,-0.6701775696,-2.248275386 6|H,-2.306961116,-1.078106307,-3.2634142767|C,-2.3339944115,0.88445275 72,-2.2478190803|H,-2.3069209465,1.2929809419,-3.262715365|H,-1.084954 6461,2.4961928662,-1.4717360227|H,-1.0849370242,-2.2823795646,-1.47318 24093|C,0.1127764317,0.7768586798,-2.0895343535|H,0.9184745285,1.38297 53539,-2.4954701933|C,0.1127802716,-0.562663417,-2.0899418153|H,0.9184 833629,-1.1685276614,-2.4962445885|O,-3.5918914782,-1.0379577091,-1.68 08988337|O,-3.5919100016,1.2519013713,-1.6802806508|C,-4.1972181313,0. 1068182797,-1.1171442826|H,-5.2654784069,0.1068826168,-1.3665278136|H, -4.0777073139,0.106515397,-0.0208920923|H,-0.360435081,1.2746805106,0. 5858000415|H,-2.1162251574,-1.0705256891,0.471678681||Version=EM64W-G0 9RevD.01|State=1-A|HF=-500.58488|RMSD=8.132e-009|RMSF=5.776e-005|Dipol e=0.5490609,-0.000003,0.0427044|Quadrupole=0.316707,-1.3378112,1.02110 41,0.0004908,-1.6735411,-0.000593|PG=C01 [X(C9H12O2)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 5 minutes 44.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 10:02:34 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-20-exo-631.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2066282163,-0.6708481499,0.0116472831 C,0,-1.109117639,-1.1888138623,-1.4503107935 C,0,-1.109127764,1.4026132021,-1.4495246856 C,0,-1.2066347092,0.8837616143,0.0121172664 H,0,-0.3604254735,-1.0621058316,0.5850936995 H,0,-2.1162321487,1.2831537608,0.4723976717 C,0,-2.3339985193,-0.6701775696,-2.2482753866 H,0,-2.306961116,-1.078106307,-3.2634142767 C,0,-2.3339944115,0.8844527572,-2.2478190803 H,0,-2.3069209465,1.2929809419,-3.262715365 H,0,-1.0849546461,2.4961928662,-1.4717360227 H,0,-1.0849370242,-2.2823795646,-1.4731824093 C,0,0.1127764317,0.7768586798,-2.0895343535 H,0,0.9184745285,1.3829753539,-2.4954701933 C,0,0.1127802716,-0.562663417,-2.0899418153 H,0,0.9184833629,-1.1685276614,-2.4962445885 O,0,-3.5918914782,-1.0379577091,-1.6808988337 O,0,-3.5919100016,1.2519013713,-1.6802806508 C,0,-4.1972181313,0.1068182797,-1.1171442826 H,0,-5.2654784069,0.1068826168,-1.3665278136 H,0,-4.0777073139,0.106515397,-0.0208920923 H,0,-0.360435081,1.2746805106,0.5858000415 H,0,-2.1162251574,-1.0705256891,0.471678681 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5546 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5511 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5541 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5511 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5147 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(4,22) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0944 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.5546 calculate D2E/DX2 analytically ! ! R16 R(7,17) 1.4281 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(9,18) 1.4281 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0869 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.3395 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0869 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.097 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.1027 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.4863 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.9788 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 109.0096 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.9353 calculate D2E/DX2 analytically ! ! A5 A(4,1,23) 111.4024 calculate D2E/DX2 analytically ! ! A6 A(5,1,23) 106.9578 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 108.8419 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 110.7442 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 108.0651 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 109.9317 calculate D2E/DX2 analytically ! ! A11 A(7,2,15) 106.3537 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 112.7395 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 108.8425 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 110.7443 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 108.0651 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 109.9316 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 106.3531 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 112.7394 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.4864 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 111.4024 calculate D2E/DX2 analytically ! ! A21 A(1,4,22) 110.9353 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 109.0099 calculate D2E/DX2 analytically ! ! A23 A(3,4,22) 108.9787 calculate D2E/DX2 analytically ! ! A24 A(6,4,22) 106.9575 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 109.4539 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 109.5241 calculate D2E/DX2 analytically ! ! A27 A(2,7,17) 113.8946 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 111.9023 calculate D2E/DX2 analytically ! ! A29 A(8,7,17) 107.1154 calculate D2E/DX2 analytically ! ! A30 A(9,7,17) 104.9168 calculate D2E/DX2 analytically ! ! A31 A(3,9,7) 109.5241 calculate D2E/DX2 analytically ! ! A32 A(3,9,10) 109.4533 calculate D2E/DX2 analytically ! ! A33 A(3,9,18) 113.8958 calculate D2E/DX2 analytically ! ! A34 A(7,9,10) 111.9025 calculate D2E/DX2 analytically ! ! A35 A(7,9,18) 104.9166 calculate D2E/DX2 analytically ! ! A36 A(10,9,18) 107.1149 calculate D2E/DX2 analytically ! ! A37 A(3,13,14) 121.6976 calculate D2E/DX2 analytically ! ! A38 A(3,13,15) 114.4098 calculate D2E/DX2 analytically ! ! A39 A(14,13,15) 123.8865 calculate D2E/DX2 analytically ! ! A40 A(2,15,13) 114.4098 calculate D2E/DX2 analytically ! ! A41 A(2,15,16) 121.6976 calculate D2E/DX2 analytically ! ! A42 A(13,15,16) 123.8865 calculate D2E/DX2 analytically ! ! A43 A(7,17,19) 109.1083 calculate D2E/DX2 analytically ! ! A44 A(9,18,19) 109.1083 calculate D2E/DX2 analytically ! ! A45 A(17,19,18) 108.3196 calculate D2E/DX2 analytically ! ! A46 A(17,19,20) 109.0671 calculate D2E/DX2 analytically ! ! A47 A(17,19,21) 110.4956 calculate D2E/DX2 analytically ! ! A48 A(18,19,20) 109.0667 calculate D2E/DX2 analytically ! ! A49 A(18,19,21) 110.4964 calculate D2E/DX2 analytically ! ! A50 A(20,19,21) 109.3619 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -60.3084 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 178.7331 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 54.7941 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 178.1911 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 57.2326 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -66.7063 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,7) 61.7864 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,12) -59.1721 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,15) 176.8889 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 120.6508 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,22) -120.3136 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 120.3136 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) -119.0355 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,22) 0.0 calculate D2E/DX2 analytically ! ! D16 D(23,1,4,3) -120.6504 calculate D2E/DX2 analytically ! ! D17 D(23,1,4,6) 0.0004 calculate D2E/DX2 analytically ! ! D18 D(23,1,4,22) 119.036 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) -176.6433 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,9) 60.3326 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,17) -56.785 calculate D2E/DX2 analytically ! ! D22 D(12,2,7,8) -55.1877 calculate D2E/DX2 analytically ! ! D23 D(12,2,7,9) -178.2118 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,17) 64.6707 calculate D2E/DX2 analytically ! ! D25 D(15,2,7,8) 67.1504 calculate D2E/DX2 analytically ! ! D26 D(15,2,7,9) -55.8737 calculate D2E/DX2 analytically ! ! D27 D(15,2,7,17) -172.9912 calculate D2E/DX2 analytically ! ! D28 D(1,2,15,13) -57.7679 calculate D2E/DX2 analytically ! ! D29 D(1,2,15,16) 121.3665 calculate D2E/DX2 analytically ! ! D30 D(7,2,15,13) 58.959 calculate D2E/DX2 analytically ! ! D31 D(7,2,15,16) -121.9066 calculate D2E/DX2 analytically ! ! D32 D(12,2,15,13) 179.503 calculate D2E/DX2 analytically ! ! D33 D(12,2,15,16) -1.3626 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,1) 60.3082 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,6) -61.7869 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,22) -178.1913 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) -178.733 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,6) 59.1719 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,22) -57.2325 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -54.7941 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,6) -176.8892 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,22) 66.7064 calculate D2E/DX2 analytically ! ! D43 D(4,3,9,7) -60.3308 calculate D2E/DX2 analytically ! ! D44 D(4,3,9,10) 176.6452 calculate D2E/DX2 analytically ! ! D45 D(4,3,9,18) 56.7871 calculate D2E/DX2 analytically ! ! D46 D(11,3,9,7) 178.213 calculate D2E/DX2 analytically ! ! D47 D(11,3,9,10) 55.1891 calculate D2E/DX2 analytically ! ! D48 D(11,3,9,18) -64.669 calculate D2E/DX2 analytically ! ! D49 D(13,3,9,7) 55.8754 calculate D2E/DX2 analytically ! ! D50 D(13,3,9,10) -67.1485 calculate D2E/DX2 analytically ! ! D51 D(13,3,9,18) 172.9934 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -121.3666 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) 57.7681 calculate D2E/DX2 analytically ! ! D54 D(9,3,13,14) 121.9061 calculate D2E/DX2 analytically ! ! D55 D(9,3,13,15) -58.9592 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,14) 1.3626 calculate D2E/DX2 analytically ! ! D57 D(11,3,13,15) -179.5028 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,3) -0.0012 calculate D2E/DX2 analytically ! ! D59 D(2,7,9,10) 121.5599 calculate D2E/DX2 analytically ! ! D60 D(2,7,9,18) -122.6327 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,3) -121.563 calculate D2E/DX2 analytically ! ! D62 D(8,7,9,10) -0.0019 calculate D2E/DX2 analytically ! ! D63 D(8,7,9,18) 115.8055 calculate D2E/DX2 analytically ! ! D64 D(17,7,9,3) 122.6291 calculate D2E/DX2 analytically ! ! D65 D(17,7,9,10) -115.8098 calculate D2E/DX2 analytically ! ! D66 D(17,7,9,18) -0.0025 calculate D2E/DX2 analytically ! ! D67 D(2,7,17,19) 108.3176 calculate D2E/DX2 analytically ! ! D68 D(8,7,17,19) -130.5128 calculate D2E/DX2 analytically ! ! D69 D(9,7,17,19) -11.4379 calculate D2E/DX2 analytically ! ! D70 D(3,9,18,19) -108.314 calculate D2E/DX2 analytically ! ! D71 D(7,9,18,19) 11.442 calculate D2E/DX2 analytically ! ! D72 D(10,9,18,19) 130.5169 calculate D2E/DX2 analytically ! ! D73 D(3,13,15,2) -0.0001 calculate D2E/DX2 analytically ! ! D74 D(3,13,15,16) -179.113 calculate D2E/DX2 analytically ! ! D75 D(14,13,15,2) 179.113 calculate D2E/DX2 analytically ! ! D76 D(14,13,15,16) 0.0001 calculate D2E/DX2 analytically ! ! D77 D(7,17,19,18) 19.1055 calculate D2E/DX2 analytically ! ! D78 D(7,17,19,20) 137.6946 calculate D2E/DX2 analytically ! ! D79 D(7,17,19,21) -102.0614 calculate D2E/DX2 analytically ! ! D80 D(9,18,19,17) -19.1073 calculate D2E/DX2 analytically ! ! D81 D(9,18,19,20) -137.6966 calculate D2E/DX2 analytically ! ! D82 D(9,18,19,21) 102.0592 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206628 -0.670848 0.011647 2 6 0 -1.109118 -1.188814 -1.450311 3 6 0 -1.109128 1.402613 -1.449525 4 6 0 -1.206635 0.883762 0.012117 5 1 0 -0.360425 -1.062106 0.585094 6 1 0 -2.116232 1.283154 0.472398 7 6 0 -2.333999 -0.670178 -2.248275 8 1 0 -2.306961 -1.078106 -3.263414 9 6 0 -2.333994 0.884453 -2.247819 10 1 0 -2.306921 1.292981 -3.262715 11 1 0 -1.084955 2.496193 -1.471736 12 1 0 -1.084937 -2.282380 -1.473182 13 6 0 0.112776 0.776859 -2.089534 14 1 0 0.918475 1.382975 -2.495470 15 6 0 0.112780 -0.562663 -2.089942 16 1 0 0.918483 -1.168528 -2.496245 17 8 0 -3.591891 -1.037958 -1.680899 18 8 0 -3.591910 1.251901 -1.680281 19 6 0 -4.197218 0.106818 -1.117144 20 1 0 -5.265478 0.106883 -1.366528 21 1 0 -4.077707 0.106515 -0.020892 22 1 0 -0.360435 1.274681 0.585800 23 1 0 -2.116225 -1.070526 0.471679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554065 0.000000 3 C 2.538459 2.591427 0.000000 4 C 1.554610 2.538459 1.554063 0.000000 5 H 1.094524 2.172433 3.282540 2.197902 0.000000 6 H 2.204040 3.289637 2.173089 1.094870 2.931859 7 C 2.525513 1.551149 2.536685 2.965645 3.475137 8 H 3.478882 2.175874 3.298328 3.973506 4.312803 9 C 2.965654 2.536686 1.551149 2.525520 3.963516 10 H 3.973502 3.298310 2.175865 3.478882 4.913340 11 H 3.499340 3.685148 1.094072 2.194667 4.173366 12 H 2.194667 1.094072 3.685148 3.499339 2.500097 13 C 2.872568 2.401146 1.514672 2.483790 3.280144 14 H 3.875550 3.437672 2.281569 3.324650 4.135684 15 C 2.483791 1.514671 2.401147 2.872569 2.762097 16 H 3.324651 2.281569 3.437673 3.875551 3.337900 17 O 2.947705 2.498018 3.489131 3.499823 3.946857 18 O 3.499879 3.489160 2.498033 2.947758 4.574827 19 C 3.289766 3.365416 3.365392 3.289751 4.357175 20 H 4.356432 4.354444 4.354430 4.356422 5.406931 21 H 2.974634 3.540288 3.540244 2.974602 3.943486 22 H 2.197903 3.282541 2.172430 1.094524 2.336786 23 H 1.094869 2.173086 3.289633 2.204040 1.759479 6 7 8 9 10 6 H 0.000000 7 C 3.356335 0.000000 8 H 4.423598 1.094369 0.000000 9 C 2.757891 1.554630 2.209933 0.000000 10 H 3.739990 2.209935 2.371087 1.094369 0.000000 11 H 2.512897 3.491279 4.180792 2.181768 2.479622 12 H 4.190690 2.181770 2.479626 3.491280 4.180775 13 C 3.433411 2.847072 3.267112 2.454245 2.738188 14 H 4.245898 3.854234 4.129176 3.299759 3.316616 15 C 3.865375 2.454252 2.738223 2.847065 3.267073 16 H 4.902354 3.299770 3.316658 3.854226 4.129132 17 O 3.493110 1.428101 2.038875 2.366298 3.096218 18 O 2.610101 2.366294 3.096182 1.428100 2.038868 19 C 2.870699 2.314037 3.095738 2.314032 3.095752 20 H 3.831842 3.158303 3.708801 3.158305 3.708830 21 H 2.339914 2.933430 3.879796 2.933415 3.879794 22 H 1.759476 3.963510 4.913351 3.475142 4.312796 23 H 2.353680 2.757871 3.739968 3.356342 4.423599 11 12 13 14 15 11 H 0.000000 12 H 4.778573 0.000000 13 C 2.184570 3.342656 0.000000 14 H 2.510182 4.300414 1.086881 0.000000 15 C 3.342656 2.184569 1.339522 2.144553 0.000000 16 H 4.300414 2.510182 2.144552 2.551503 1.086881 17 O 4.338053 2.806520 4.145492 5.183420 3.757368 18 O 2.806524 4.338081 3.757374 4.585333 4.145503 19 C 3.939674 3.939711 4.468842 5.449649 4.468851 20 H 4.816290 4.816313 5.467836 6.414374 5.467841 21 H 4.095372 4.095441 4.721101 5.719678 4.721118 22 H 2.500095 4.173367 2.762095 3.337898 3.280146 23 H 4.190687 2.512893 3.865371 4.902351 3.433408 16 17 18 19 20 16 H 0.000000 17 O 4.585337 0.000000 18 O 5.183428 2.289859 0.000000 19 C 5.449663 1.412357 1.412351 0.000000 20 H 6.414383 2.051921 2.051911 1.096983 0.000000 21 H 5.719705 2.073996 2.074001 1.102747 1.794864 22 H 4.135686 4.574771 3.946906 4.357158 5.406920 23 H 4.245896 2.610027 3.493171 2.870719 3.831852 21 22 23 21 H 0.000000 22 H 3.943450 0.000000 23 H 2.339971 2.931862 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701538 -0.777355 1.433496 2 6 0 0.797454 -1.295710 -0.028430 3 6 0 0.797428 1.295717 -0.028336 4 6 0 0.701522 0.777255 1.433550 5 1 0 1.548370 -1.168454 2.006121 6 1 0 -0.207574 1.176765 1.894718 7 6 0 -0.428302 -0.777295 -0.825193 8 1 0 -0.402372 -1.185494 -1.840252 9 6 0 -0.428307 0.777336 -0.825152 10 1 0 -0.402346 1.185593 -1.840187 11 1 0 0.821570 2.389291 -0.050866 12 1 0 0.821616 -2.389282 -0.051035 13 6 0 2.018636 0.669799 -0.669514 14 1 0 2.823886 1.275812 -1.076492 15 6 0 2.018648 -0.669723 -0.669563 16 1 0 2.823910 -1.275691 -1.076585 17 8 0 -1.685572 -1.144931 -0.256343 18 8 0 -1.685604 1.144928 -0.256337 19 6 0 -2.290289 -0.000008 0.307767 20 1 0 -3.358821 -0.000017 0.059551 21 1 0 -2.169580 -0.000017 1.403888 22 1 0 1.548346 1.168333 2.006203 23 1 0 -0.207553 -1.176915 1.894628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115075 1.1809875 1.0821751 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.325714880626 -1.468987233688 2.708914463550 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.325714880626 -1.468987233688 2.708914463550 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.325714880626 -1.468987233688 2.708914463550 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.325714880626 -1.468987233688 2.708914463550 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.506968891736 -2.448537585919 -0.053724104081 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.506968891736 -2.448537585919 -0.053724104081 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.506968891736 -2.448537585919 -0.053724104081 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.506968891736 -2.448537585919 -0.053724104081 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.506920310772 2.448550081010 -0.053546964454 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.506920310772 2.448550081010 -0.053546964454 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.506920310772 2.448550081010 -0.053546964454 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.506920310772 2.448550081010 -0.053546964454 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.325684941902 1.468799596460 2.709017695152 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.325684941902 1.468799596460 2.709017695152 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.325684941902 1.468799596460 2.709017695152 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.325684941902 1.468799596460 2.709017695152 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 2.925994781533 -2.208057854330 3.791019761517 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 2.925994781533 -2.208057854330 3.791019761517 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.392257941579 2.223763342989 3.580498614516 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.392257941579 2.223763342989 3.580498614516 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.809373931193 -1.468873977214 -1.559388970082 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -0.809373931193 -1.468873977214 -1.559388970082 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -0.809373931193 -1.468873977214 -1.559388970082 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.809373931193 -1.468873977214 -1.559388970082 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.760373039112 -2.240259791501 -3.477572140306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.760373039112 -2.240259791501 -3.477572140306 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.809383866116 1.468951703841 -1.559311616543 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -0.809383866116 1.468951703841 -1.559311616543 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -0.809383866116 1.468951703841 -1.559311616543 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.809383866116 1.468951703841 -1.559311616543 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.760324115650 2.240445939482 -3.477448631952 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.760324115650 2.240445939482 -3.477448631952 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.552541855620 4.515105138546 -0.096122370558 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.552541855620 4.515105138546 -0.096122370558 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.552629463737 -4.515088469413 -0.096442983331 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.552629463737 -4.515088469413 -0.096442983331 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.814668477353 1.265736277530 -1.265197683321 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 3.814668477353 1.265736277530 -1.265197683321 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 3.814668477353 1.265736277530 -1.265197683321 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.814668477353 1.265736277530 -1.265197683321 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 5.336370393447 2.410935009187 -2.034275348147 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 5.336370393447 2.410935009187 -2.034275348147 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 3.814690952953 -1.265593749561 -1.265291358536 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 44 SP 3 bf 121 - 124 3.814690952953 -1.265593749561 -1.265291358536 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 45 SP 1 bf 125 - 128 3.814690952953 -1.265593749561 -1.265291358536 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 3.814690952953 -1.265593749561 -1.265291358536 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 5.336416081093 -2.410707135628 -2.034450509059 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 5.336416081093 -2.410707135628 -2.034450509059 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 -3.185269109204 -2.163605606056 -0.484418873087 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 50 SP 3 bf 138 - 141 -3.185269109204 -2.163605606056 -0.484418873087 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 51 SP 1 bf 142 - 145 -3.185269109204 -2.163605606056 -0.484418873087 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 -3.185269109204 -2.163605606056 -0.484418873087 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 -3.185330292014 2.163601096189 -0.484406786777 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 54 SP 3 bf 153 - 156 -3.185330292014 2.163601096189 -0.484406786777 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 55 SP 1 bf 157 - 160 -3.185330292014 2.163601096189 -0.484406786777 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 -3.185330292014 2.163601096189 -0.484406786777 0.8000000000D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 -4.328019041632 -0.000014858488 0.581594758089 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 58 SP 3 bf 168 - 171 -4.328019041632 -0.000014858488 0.581594758089 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 59 SP 1 bf 172 - 175 -4.328019041632 -0.000014858488 0.581594758089 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 -4.328019041632 -0.000014858488 0.581594758089 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -6.347252416715 -0.000031414582 0.112535455517 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -6.347252416715 -0.000031414582 0.112535455517 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -4.099911623618 -0.000032346108 2.652963103991 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -4.099911623618 -0.000032346108 2.652963103991 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 2.925950066973 2.207828562495 3.791174732331 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 2.925950066973 2.207828562495 3.791174732331 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.392217994395 -2.224046426031 3.580328275745 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -0.392217994395 -2.224046426031 3.580328275745 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8652395275 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-20-exo-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879983 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.03D-13 5.77D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.33D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 2 2S -0.00002 -0.00006 -0.00012 -0.00020 -0.00046 3 2PX 0.00004 -0.00001 0.00010 0.00012 0.00015 4 2PY -0.00001 -0.00003 -0.00004 -0.00004 0.00004 5 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 6 3S 0.00017 0.00036 0.00102 0.00002 0.00081 7 3PX -0.00019 -0.00005 -0.00031 -0.00055 -0.00164 8 3PY 0.00008 -0.00004 -0.00011 0.00016 0.00106 9 3PZ -0.00023 -0.00002 -0.00051 -0.00019 -0.00037 10 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 11 4YY -0.00002 -0.00001 -0.00006 -0.00010 -0.00014 12 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 13 4XY -0.00001 0.00000 0.00004 -0.00002 -0.00008 14 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00005 15 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 16 2 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 17 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 18 2PX 0.00002 -0.00005 0.00000 0.00008 -0.00023 19 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 20 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 21 3S -0.00046 0.00018 -0.00126 0.00328 0.00682 22 3PX -0.00011 0.00028 0.00031 -0.00183 -0.00257 23 3PY -0.00019 0.00005 -0.00080 0.00067 0.00225 24 3PZ -0.00006 -0.00025 -0.00064 -0.00045 -0.00021 25 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 26 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 28 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 29 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 30 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 31 3 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00129 32 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 33 2PX -0.00003 -0.00004 0.00000 0.00008 0.00023 34 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S 0.00049 0.00006 -0.00126 0.00329 -0.00682 37 3PX 0.00018 0.00024 0.00031 -0.00184 0.00257 38 3PY -0.00019 0.00000 0.00080 -0.00068 0.00225 39 3PZ -0.00001 -0.00026 -0.00064 -0.00045 0.00021 40 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 41 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 42 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 43 4XY -0.00002 -0.00002 -0.00003 0.00002 -0.00006 44 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 45 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 46 4 C 1S 0.00000 -0.00001 -0.00005 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0.00000 0.00000 0.06343 174 3PY 0.00000 0.00000 0.00000 0.02918 175 3PZ 0.07770 0.00000 0.00000 0.00000 0.05832 176 4XX 0.00000 0.00120 0.00000 0.00000 0.00000 177 4YY 0.00000 -0.00773 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00172 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00679 0.03844 0.04905 0.00000 0.00085 183 2S 0.00530 0.02311 0.04169 0.00000 0.00051 184 21 H 1S 0.09703 0.04255 0.00078 0.00000 0.04067 185 2S 0.06196 0.02634 0.00095 0.00000 0.02673 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 -0.00002 -0.00001 0.00002 188 23 H 1S 0.00000 -0.00011 0.00012 0.00003 -0.00026 189 2S 0.00000 -0.00070 0.00040 0.00043 -0.00021 176 177 178 179 180 176 4XX 0.00328 177 4YY -0.00041 0.00365 178 4ZZ -0.00054 -0.00054 0.00373 179 4XY 0.00000 0.00000 0.00000 0.00265 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00101 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00859 -0.00138 -0.00150 0.00000 0.00099 183 2S 0.00866 -0.00237 -0.00522 0.00000 0.00020 184 21 H 1S -0.00134 -0.00151 0.00954 0.00000 0.00017 185 2S -0.00571 -0.00374 0.01139 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00001 -0.00002 0.00001 0.00001 181 182 183 184 185 181 4YZ 0.00290 182 20 H 1S 0.00000 0.22416 183 2S 0.00000 0.11539 0.16294 184 21 H 1S 0.00000 -0.00074 -0.01175 0.22505 185 2S 0.00000 -0.01328 -0.04771 0.12849 0.21975 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00037 189 2S 0.00002 0.00000 0.00011 -0.00013 -0.00004 186 187 188 189 186 22 H 1S 0.21534 187 2S 0.11192 0.15203 188 23 H 1S 0.00000 0.00036 0.21466 189 2S 0.00035 0.00345 0.10880 0.15501 Gross orbital populations: 1 1 1 C 1S 1.99223 2 2S 0.68035 3 2PX 0.72683 4 2PY 0.68418 5 2PZ 0.68604 6 3S 0.59557 7 3PX 0.33935 8 3PY 0.27163 9 3PZ 0.27918 10 4XX 0.00595 11 4YY -0.00232 12 4ZZ -0.00199 13 4XY 0.00707 14 4XZ 0.00963 15 4YZ 0.00714 16 2 C 1S 1.99295 17 2S 0.68124 18 2PX 0.68961 19 2PY 0.72281 20 2PZ 0.68573 21 3S 0.59377 22 3PX 0.22731 23 3PY 0.29307 24 3PZ 0.23823 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00444 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 31 3 C 1S 1.99295 32 2S 0.68124 33 2PX 0.68961 34 2PY 0.72281 35 2PZ 0.68573 36 3S 0.59377 37 3PX 0.22731 38 3PY 0.29307 39 3PZ 0.23822 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00444 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99223 47 2S 0.68035 48 2PX 0.72682 49 2PY 0.68418 50 2PZ 0.68604 51 3S 0.59557 52 3PX 0.33935 53 3PY 0.27163 54 3PZ 0.27918 55 4XX 0.00595 56 4YY -0.00232 57 4ZZ -0.00199 58 4XY 0.00707 59 4XZ 0.00964 60 4YZ 0.00715 61 5 H 1S 0.53167 62 2S 0.32674 63 6 H 1S 0.53027 64 2S 0.31902 65 7 C 1S 1.99264 66 2S 0.69815 67 2PX 0.60439 68 2PY 0.70705 69 2PZ 0.71233 70 3S 0.48228 71 3PX 0.13475 72 3PY 0.23681 73 3PZ 0.25907 74 4XX 0.00560 75 4YY -0.00070 76 4ZZ 0.00763 77 4XY 0.01050 78 4XZ 0.01486 79 4YZ 0.00796 80 8 H 1S 0.53953 81 2S 0.31925 82 9 C 1S 1.99264 83 2S 0.69815 84 2PX 0.60438 85 2PY 0.70706 86 2PZ 0.71233 87 3S 0.48228 88 3PX 0.13474 89 3PY 0.23681 90 3PZ 0.25907 91 4XX 0.00560 92 4YY -0.00070 93 4ZZ 0.00763 94 4XY 0.01050 95 4XZ 0.01486 96 4YZ 0.00797 97 10 H 1S 0.53953 98 2S 0.31925 99 11 H 1S 0.53498 100 2S 0.33522 101 12 H 1S 0.53498 102 2S 0.33522 103 13 C 1S 1.99207 104 2S 0.70481 105 2PX 0.68837 106 2PY 0.76738 107 2PZ 0.60141 108 3S 0.52880 109 3PX 0.24978 110 3PY 0.19742 111 3PZ 0.37926 112 4XX 0.00056 113 4YY 0.00282 114 4ZZ -0.01856 115 4XY 0.01249 116 4XZ 0.00419 117 4YZ 0.00741 118 14 H 1S 0.53036 119 2S 0.33891 120 15 C 1S 1.99207 121 2S 0.70481 122 2PX 0.68837 123 2PY 0.76738 124 2PZ 0.60141 125 3S 0.52879 126 3PX 0.24978 127 3PY 0.19742 128 3PZ 0.37926 129 4XX 0.00056 130 4YY 0.00282 131 4ZZ -0.01856 132 4XY 0.01249 133 4XZ 0.00419 134 4YZ 0.00741 135 16 H 1S 0.53036 136 2S 0.33891 137 17 O 1S 1.99233 138 2S 0.89296 139 2PX 0.89247 140 2PY 0.95956 141 2PZ 1.06568 142 3S 1.01998 143 3PX 0.48929 144 3PY 0.56353 145 3PZ 0.62281 146 4XX 0.00515 147 4YY -0.00267 148 4ZZ -0.00986 149 4XY 0.00757 150 4XZ 0.00338 151 4YZ 0.00547 152 18 O 1S 1.99233 153 2S 0.89296 154 2PX 0.89246 155 2PY 0.95956 156 2PZ 1.06569 157 3S 1.01998 158 3PX 0.48929 159 3PY 0.56353 160 3PZ 0.62281 161 4XX 0.00515 162 4YY -0.00267 163 4ZZ -0.00986 164 4XY 0.00757 165 4XZ 0.00338 166 4YZ 0.00547 167 19 C 1S 1.99196 168 2S 0.70804 169 2PX 0.72340 170 2PY 0.54088 171 2PZ 0.72453 172 3S 0.44539 173 3PX 0.23825 174 3PY 0.10383 175 3PZ 0.23919 176 4XX 0.01351 177 4YY 0.00486 178 4ZZ 0.01365 179 4XY 0.01898 180 4XZ 0.00674 181 4YZ 0.02047 182 20 H 1S 0.54159 183 2S 0.31470 184 21 H 1S 0.54351 185 2S 0.33701 186 22 H 1S 0.53167 187 2S 0.32674 188 23 H 1S 0.53027 189 2S 0.31902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086300 0.345633 -0.039855 0.357692 0.368588 -0.032809 2 C 0.345633 5.070547 0.009581 -0.039856 -0.030500 0.001503 3 C -0.039855 0.009581 5.070552 0.345633 0.001613 -0.033509 4 C 0.357692 -0.039856 0.345633 5.086299 -0.030335 0.362107 5 H 0.368588 -0.030500 0.001613 -0.030335 0.591210 0.004162 6 H -0.032809 0.001503 -0.033509 0.362107 0.004162 0.587265 7 C -0.025786 0.347115 -0.048202 -0.024581 0.004510 0.002526 8 H 0.006121 -0.063393 0.003266 0.000110 -0.000159 -0.000040 9 C -0.024581 -0.048201 0.347115 -0.025785 0.000201 -0.009894 10 H 0.000110 0.003266 -0.063394 0.006121 0.000008 0.000255 11 H 0.005162 -0.000011 0.370090 -0.040577 -0.000145 -0.001201 12 H -0.040577 0.370090 -0.000011 0.005162 -0.002393 -0.000134 13 C -0.033367 -0.051475 0.345814 -0.025714 0.002125 0.005132 14 H -0.000176 0.005506 -0.041981 0.003483 -0.000003 -0.000181 15 C -0.025714 0.345818 -0.051474 -0.033367 -0.004798 0.000880 16 H 0.003483 -0.041981 0.005506 -0.000176 0.000493 0.000019 17 O -0.001634 -0.045177 -0.001099 0.000883 0.000158 -0.000389 18 O 0.000883 -0.001098 -0.045175 -0.001633 -0.000019 0.009461 19 C 0.000601 0.001076 0.001075 0.000601 0.000015 -0.000480 20 H 0.000148 -0.000426 -0.000426 0.000148 -0.000002 0.000119 21 H -0.001133 0.002675 0.002675 -0.001134 0.000022 0.000190 22 H -0.030335 0.001613 -0.030500 0.368588 -0.010652 -0.035696 23 H 0.362107 -0.033509 0.001503 -0.032808 -0.035696 -0.009996 7 8 9 10 11 12 1 C -0.025786 0.006121 -0.024581 0.000110 0.005162 -0.040577 2 C 0.347115 -0.063393 -0.048201 0.003266 -0.000011 0.370090 3 C -0.048202 0.003266 0.347115 -0.063394 0.370090 -0.000011 4 C -0.024581 0.000110 -0.025785 0.006121 -0.040577 0.005162 5 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 6 H 0.002526 -0.000040 -0.009894 0.000255 -0.001201 -0.000134 7 C 4.895965 0.375349 0.330848 -0.036496 0.005517 -0.036973 8 H 0.375349 0.615009 -0.036497 -0.006017 -0.000168 -0.004994 9 C 0.330848 -0.036497 4.895962 0.375349 -0.036974 0.005516 10 H -0.036496 -0.006017 0.375349 0.615007 -0.004994 -0.000168 11 H 0.005517 -0.000168 -0.036974 -0.004994 0.610101 0.000000 12 H -0.036973 -0.004994 0.005516 -0.000168 0.000000 0.610101 13 C -0.017402 0.001584 -0.033693 0.002431 -0.035311 0.006776 14 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 15 C -0.033692 0.002431 -0.017402 0.001584 0.006776 -0.035311 16 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 17 O 0.227049 -0.042461 -0.032038 0.002697 -0.000074 0.000839 18 O -0.032039 0.002697 0.227050 -0.042461 0.000839 -0.000074 19 C -0.057771 0.005694 -0.057771 0.005694 -0.000360 -0.000360 20 H 0.002830 0.000248 0.002830 0.000248 -0.000002 -0.000002 21 H 0.002013 -0.000608 0.002011 -0.000608 0.000073 0.000073 22 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 23 H -0.009895 0.000255 0.002526 -0.000040 -0.000134 -0.001200 13 14 15 16 17 18 1 C -0.033367 -0.000176 -0.025714 0.003483 -0.001634 0.000883 2 C -0.051475 0.005506 0.345818 -0.041981 -0.045177 -0.001098 3 C 0.345814 -0.041981 -0.051474 0.005506 -0.001099 -0.045175 4 C -0.025714 0.003483 -0.033367 -0.000176 0.000883 -0.001633 5 H 0.002125 -0.000003 -0.004798 0.000493 0.000158 -0.000019 6 H 0.005132 -0.000181 0.000880 0.000019 -0.000389 0.009461 7 C -0.017402 0.000008 -0.033692 0.002220 0.227049 -0.032039 8 H 0.001584 0.000010 0.002431 0.000333 -0.042461 0.002697 9 C -0.033693 0.002220 -0.017402 0.000008 -0.032038 0.227050 10 H 0.002431 0.000333 0.001584 0.000010 0.002697 -0.042461 11 H -0.035311 -0.005881 0.006776 -0.000131 -0.000074 0.000839 12 H 0.006776 -0.000131 -0.035311 -0.005881 0.000839 -0.000074 13 C 4.978400 0.366283 0.654522 -0.047069 0.000846 0.002474 14 H 0.366283 0.592959 -0.047069 -0.006582 0.000003 -0.000051 15 C 0.654522 -0.047069 4.978393 0.366283 0.002474 0.000846 16 H -0.047069 -0.006582 0.366283 0.592960 -0.000051 0.000003 17 O 0.000846 0.000003 0.002474 -0.000051 8.257478 -0.048509 18 O 0.002474 -0.000051 0.000846 0.000003 -0.048509 8.257469 19 C -0.000127 0.000001 -0.000127 0.000001 0.264206 0.264210 20 H 0.000015 0.000000 0.000015 0.000000 -0.033599 -0.033600 21 H -0.000110 0.000000 -0.000110 0.000000 -0.053407 -0.053405 22 H -0.004798 0.000493 0.002125 -0.000003 -0.000019 0.000158 23 H 0.000880 0.000019 0.005132 -0.000181 0.009463 -0.000389 19 20 21 22 23 1 C 0.000601 0.000148 -0.001133 -0.030335 0.362107 2 C 0.001076 -0.000426 0.002675 0.001613 -0.033509 3 C 0.001075 -0.000426 0.002675 -0.030500 0.001503 4 C 0.000601 0.000148 -0.001134 0.368588 -0.032808 5 H 0.000015 -0.000002 0.000022 -0.010652 -0.035696 6 H -0.000480 0.000119 0.000190 -0.035696 -0.009996 7 C -0.057771 0.002830 0.002013 0.000201 -0.009895 8 H 0.005694 0.000248 -0.000608 0.000008 0.000255 9 C -0.057771 0.002830 0.002011 0.004510 0.002526 10 H 0.005694 0.000248 -0.000608 -0.000159 -0.000040 11 H -0.000360 -0.000002 0.000073 -0.002393 -0.000134 12 H -0.000360 -0.000002 0.000073 -0.000145 -0.001200 13 C -0.000127 0.000015 -0.000110 -0.004798 0.000880 14 H 0.000001 0.000000 0.000000 0.000493 0.000019 15 C -0.000127 0.000015 -0.000110 0.002125 0.005132 16 H 0.000001 0.000000 0.000000 -0.000003 -0.000181 17 O 0.264206 -0.033599 -0.053407 -0.000019 0.009463 18 O 0.264210 -0.033600 -0.053405 0.000158 -0.000389 19 C 4.641962 0.373223 0.352788 0.000015 -0.000480 20 H 0.373223 0.617884 -0.073481 -0.000002 0.000119 21 H 0.352788 -0.073481 0.701783 0.000022 0.000190 22 H 0.000015 -0.000002 0.000022 0.591210 0.004162 23 H -0.000480 0.000119 0.000190 0.004162 0.587261 Mulliken charges: 1 1 C -0.280859 2 C -0.148797 3 C -0.148797 4 C -0.280860 5 H 0.141596 6 H 0.150710 7 C 0.126687 8 H 0.141225 9 C 0.126688 10 H 0.141226 11 H 0.129801 12 H 0.129801 13 C -0.118215 14 H 0.130735 15 C -0.118213 16 H 0.130735 17 O -0.507640 18 O -0.507637 19 C 0.206313 20 H 0.143711 21 H 0.119481 22 H 0.141596 23 H 0.150713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011449 2 C -0.018996 3 C -0.018996 4 C 0.011446 7 C 0.267912 9 C 0.267914 13 C 0.012519 15 C 0.012522 17 O -0.507640 18 O -0.507637 19 C 0.469506 APT charges: 1 1 C 0.072400 2 C 0.045598 3 C 0.045595 4 C 0.072402 5 H -0.039032 6 H -0.023017 7 C 0.439900 8 H -0.066551 9 C 0.439906 10 H -0.066547 11 H -0.046242 12 H -0.046242 13 C -0.029108 14 H 0.006839 15 C -0.029105 16 H 0.006839 17 O -0.690643 18 O -0.690645 19 C 0.841398 20 H -0.075980 21 H -0.105720 22 H -0.039032 23 H -0.023014 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010355 2 C -0.000644 3 C -0.000647 4 C 0.010352 7 C 0.373349 9 C 0.373359 13 C -0.022269 15 C -0.022266 17 O -0.690643 18 O -0.690645 19 C 0.659699 Electronic spatial extent (au): = 1323.8349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4599 YY= -66.6803 ZZ= -63.5026 XY= 0.0001 XZ= -2.2499 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= 0.0001 XZ= -2.2499 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0226 YYY= 0.0004 ZZZ= -2.8513 XYY= 8.7965 XXY= -0.0003 XXZ= 1.5952 XZZ= -5.9706 YZZ= -0.0001 YYZ= -2.2180 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6949 YYYY= -446.1380 ZZZZ= -383.2132 XXXY= 0.0010 XXXZ= -18.3471 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 7.7475 ZZZY= 0.0004 XXYY= -234.1624 XXZZ= -209.6008 YYZZ= -135.8001 XXYZ= 0.0001 YYXZ= -4.0966 ZZXY= -0.0003 N-N= 6.768652395275D+02 E-N=-2.518922690025D+03 KE= 4.960157407976D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025934 3 O -10.276276 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182572 15.882785 11 O -10.182389 15.889138 12 O -1.082179 2.272903 13 O -0.991856 2.736008 14 O -0.862673 1.369832 15 O -0.752367 1.586279 16 O -0.749562 1.504885 17 O -0.741182 1.507968 18 O -0.641570 1.710404 19 O -0.618470 1.581057 20 O -0.592237 1.505139 21 O -0.587799 1.480915 22 O -0.527941 1.019405 23 O -0.509547 1.090732 24 O -0.497701 1.537375 25 O -0.485262 1.473042 26 O -0.448348 1.147946 27 O -0.437962 1.530532 28 O -0.433313 1.390916 29 O -0.405296 1.380797 30 O -0.405045 1.341062 31 O -0.394954 1.177191 32 O -0.386049 1.201117 33 O -0.376009 1.489381 34 O -0.351925 1.595998 35 O -0.335971 2.232266 36 O -0.323676 1.652764 37 O -0.307108 1.458559 38 O -0.299961 1.564032 39 O -0.262197 2.081985 40 O -0.261262 1.597141 41 O -0.237735 1.751461 42 V 0.012001 1.420131 43 V 0.081308 0.928637 44 V 0.101525 1.057248 45 V 0.109084 0.991360 46 V 0.130886 1.874983 47 V 0.135916 1.155915 48 V 0.140622 1.546435 49 V 0.144994 1.066038 50 V 0.154700 1.194915 51 V 0.171914 1.351370 52 V 0.173280 1.563191 53 V 0.176101 1.276553 54 V 0.202035 1.723158 55 V 0.205303 1.205818 56 V 0.210666 1.601294 57 V 0.220244 1.666738 58 V 0.223653 1.690859 59 V 0.227627 1.186319 60 V 0.239906 1.564314 61 V 0.246746 1.897531 62 V 0.255220 1.660895 63 V 0.280589 1.671458 64 V 0.317095 2.495824 65 V 0.345307 1.893880 66 V 0.398420 2.188083 67 V 0.422389 2.115021 68 V 0.487673 1.683413 69 V 0.500291 1.875000 70 V 0.516242 1.797107 71 V 0.538631 1.935800 72 V 0.552039 2.649887 73 V 0.555047 2.022786 74 V 0.564200 2.301573 75 V 0.595793 2.315348 76 V 0.595977 2.435887 77 V 0.611269 2.342551 78 V 0.622505 2.207555 79 V 0.635243 2.521464 80 V 0.640668 2.283230 81 V 0.667164 2.358622 82 V 0.675206 2.460644 83 V 0.678649 2.701700 84 V 0.710876 2.371464 85 V 0.711421 2.257605 86 V 0.768238 2.206868 87 V 0.784684 2.153915 88 V 0.807885 2.693041 89 V 0.810953 2.249218 90 V 0.825025 2.395182 91 V 0.831578 2.609371 92 V 0.845348 2.784462 93 V 0.848273 2.792950 94 V 0.852547 2.492525 95 V 0.864612 2.688592 96 V 0.867536 2.607173 97 V 0.880279 2.586383 98 V 0.899000 2.533279 99 V 0.916036 2.689564 100 V 0.920731 2.403184 101 V 0.933711 2.518246 102 V 0.940892 2.862097 103 V 0.948589 2.797675 104 V 0.963654 2.540156 105 V 1.026825 2.599958 106 V 1.032055 2.802268 107 V 1.087934 2.312707 108 V 1.106549 2.872555 109 V 1.112244 3.112501 110 V 1.160050 2.386136 111 V 1.174790 2.557228 112 V 1.198246 2.562494 113 V 1.213517 2.288455 114 V 1.256048 2.482532 115 V 1.304689 2.609025 116 V 1.330205 2.550720 117 V 1.373059 2.938921 118 V 1.392207 2.868371 119 V 1.485232 2.626408 120 V 1.488909 2.678651 121 V 1.532442 2.725632 122 V 1.583314 2.743486 123 V 1.608997 2.758672 124 V 1.626634 2.900389 125 V 1.638738 2.834854 126 V 1.671435 2.897497 127 V 1.699201 2.985528 128 V 1.712286 3.009311 129 V 1.743288 2.988671 130 V 1.766138 3.038798 131 V 1.771459 3.106104 132 V 1.781175 3.047474 133 V 1.835459 3.347840 134 V 1.837235 3.057168 135 V 1.871272 3.326236 136 V 1.905989 3.274547 137 V 1.925466 3.387342 138 V 1.932741 3.290482 139 V 1.997073 3.524949 140 V 2.011354 3.877196 141 V 2.014800 3.693324 142 V 2.021785 3.390628 143 V 2.051473 3.637616 144 V 2.056798 3.502494 145 V 2.072633 3.515842 146 V 2.096437 3.527798 147 V 2.124976 3.542163 148 V 2.129598 3.629528 149 V 2.187380 3.452640 150 V 2.210560 3.741691 151 V 2.216161 3.874031 152 V 2.244085 3.805924 153 V 2.263054 3.674985 154 V 2.310616 3.759563 155 V 2.366546 3.767895 156 V 2.373210 3.814508 157 V 2.391231 3.785360 158 V 2.412331 3.733802 159 V 2.441142 4.009337 160 V 2.463028 3.895649 161 V 2.468384 3.929049 162 V 2.488338 3.944726 163 V 2.544567 3.988166 164 V 2.572864 4.036114 165 V 2.623857 4.313203 166 V 2.669987 4.162915 167 V 2.676456 4.200245 168 V 2.695470 4.183638 169 V 2.706656 4.236208 170 V 2.726970 4.238459 171 V 2.777135 4.474578 172 V 2.821738 4.340472 173 V 2.825682 4.374269 174 V 2.868957 4.647964 175 V 2.898676 4.626144 176 V 2.926775 4.663694 177 V 2.990722 4.591563 178 V 3.155950 5.126534 179 V 4.018663 10.853944 180 V 4.174555 10.154309 181 V 4.213960 10.609865 182 V 4.268066 10.215058 183 V 4.274133 10.388647 184 V 4.414559 10.638124 185 V 4.428031 10.558983 186 V 4.560062 10.554824 187 V 4.564671 10.637061 188 V 4.712799 11.132481 189 V 5.031562 12.107941 Total kinetic energy from orbitals= 4.960157407977D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 -10.746 0.001 114.203 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 --- -9.1001 -1.7401 -0.0008 -0.0007 0.0009 6.7381 Low frequencies --- 109.3018 159.6138 236.6397 Diagonal vibrational polarizability: 12.0949205 3.4686822 9.7939308 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 -- 109.2999 159.6118 236.6390 Red. masses -- 5.2674 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0516 7.8246 4.4607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 0.12 2 6 -0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 0.11 3 6 0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 0.11 4 6 0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 0.12 5 1 -0.14 0.10 0.11 0.03 -0.01 0.00 0.30 -0.01 -0.02 6 1 0.13 0.25 -0.04 0.03 -0.01 -0.01 0.28 -0.01 0.28 7 6 0.02 0.03 -0.05 0.00 0.00 0.04 0.00 0.00 0.07 8 1 0.20 0.09 -0.06 -0.02 0.02 0.03 0.14 0.01 0.07 9 6 -0.02 0.03 0.05 0.00 0.00 0.04 0.00 0.00 0.07 10 1 -0.20 0.09 0.06 -0.02 -0.02 0.03 0.14 -0.01 0.07 11 1 0.12 0.03 -0.16 0.02 0.00 -0.01 0.00 0.00 0.12 12 1 -0.12 0.03 0.16 0.02 0.00 -0.01 0.00 0.00 0.12 13 6 0.02 -0.08 -0.06 0.01 0.00 -0.04 -0.09 0.00 -0.05 14 1 0.04 -0.14 -0.11 0.00 0.00 -0.06 -0.16 0.00 -0.21 15 6 -0.02 -0.08 0.06 0.01 0.00 -0.04 -0.09 0.00 -0.05 16 1 -0.04 -0.14 0.11 0.00 0.00 -0.06 -0.16 0.00 -0.21 17 8 -0.06 -0.04 -0.30 0.04 -0.02 0.10 -0.10 0.01 -0.16 18 8 0.06 -0.04 0.30 0.04 0.02 0.10 -0.10 -0.01 -0.16 19 6 0.00 -0.16 0.00 -0.20 0.00 -0.19 -0.06 0.00 -0.10 20 1 0.00 -0.06 0.00 -0.10 0.00 -0.64 -0.07 0.00 -0.02 21 1 0.00 -0.42 0.00 -0.66 0.00 -0.14 0.03 0.00 -0.11 22 1 0.14 0.10 -0.11 0.03 0.01 0.00 0.30 0.01 -0.02 23 1 -0.13 0.25 0.04 0.03 0.01 -0.01 0.28 0.01 0.28 4 5 6 A A A Frequencies -- 250.3986 349.9551 366.8612 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3644 0.0508 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.02 0.12 0.00 -0.06 0.02 0.05 -0.02 2 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 -0.09 0.03 -0.04 3 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 0.09 0.03 0.04 4 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 -0.02 0.05 0.02 5 1 0.39 0.21 -0.18 0.20 0.00 -0.19 0.11 0.07 -0.15 6 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 -0.10 0.02 -0.09 7 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 0.05 0.18 -0.05 8 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 0.03 0.28 -0.09 9 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 -0.05 0.18 0.05 10 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 -0.03 0.28 0.09 11 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 0.32 0.03 0.02 12 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 -0.32 0.03 -0.02 13 6 0.01 -0.03 0.03 0.08 0.00 0.13 0.03 -0.17 0.01 14 1 0.03 -0.03 0.04 0.26 0.00 0.48 0.08 -0.24 0.02 15 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 -0.03 -0.17 -0.01 16 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 -0.08 -0.24 -0.02 17 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 0.21 -0.03 0.08 18 8 0.04 0.02 0.05 -0.07 0.00 0.00 -0.21 -0.03 -0.08 19 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 -0.12 0.00 20 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 -0.31 0.00 21 1 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 -0.04 0.00 22 1 -0.39 0.21 0.18 0.20 0.00 -0.19 -0.11 0.07 0.15 23 1 0.36 -0.17 0.25 0.18 0.01 0.08 0.10 0.02 0.09 7 8 9 A A A Frequencies -- 397.2791 489.1156 584.4431 Red. masses -- 4.5427 4.1550 4.1200 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4111 1.9174 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 0.03 0.09 -0.03 2 6 -0.10 0.04 -0.10 0.17 0.02 0.00 0.19 -0.09 -0.02 3 6 0.10 0.04 0.10 0.17 -0.02 0.00 -0.19 -0.09 0.02 4 6 0.03 0.16 0.09 -0.04 0.00 -0.01 -0.03 0.09 0.03 5 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 -0.14 0.10 0.23 6 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 0.10 0.10 0.28 7 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 0.09 -0.03 0.00 8 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 0.10 -0.04 0.00 9 6 0.09 -0.09 0.04 -0.02 0.00 0.11 -0.09 -0.03 0.00 10 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 -0.10 -0.04 0.00 11 1 0.02 0.04 -0.05 0.22 -0.03 0.00 -0.09 -0.10 -0.12 12 1 -0.02 0.04 0.05 0.22 0.03 0.00 0.09 -0.10 0.12 13 6 0.14 0.02 0.21 0.20 0.00 -0.08 -0.09 -0.13 0.18 14 1 0.26 -0.01 0.41 0.13 0.04 -0.16 -0.13 0.04 0.35 15 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 0.09 -0.13 -0.18 16 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 0.13 0.04 -0.35 17 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 0.06 0.10 -0.05 18 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 -0.06 0.10 0.05 19 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 0.06 0.00 20 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 -0.04 0.00 21 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 0.02 0.00 22 1 0.02 0.09 0.15 -0.23 0.03 0.24 0.14 0.10 -0.23 23 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 -0.10 0.10 -0.28 10 11 12 A A A Frequencies -- 621.1109 638.8541 717.0271 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3723 4.0469 37.2626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 0.14 -0.01 0.05 0.22 0.01 -0.01 -0.05 2 6 -0.02 0.03 0.13 -0.03 0.30 0.01 0.02 -0.03 0.02 3 6 0.02 0.03 -0.13 -0.03 -0.30 0.01 0.02 0.03 0.02 4 6 0.01 -0.11 -0.14 -0.01 -0.05 0.22 0.01 0.01 -0.05 5 1 -0.07 -0.09 0.24 0.07 -0.07 0.04 0.06 0.05 -0.09 6 1 0.07 -0.04 -0.08 0.04 0.09 0.21 0.05 0.01 0.04 7 6 0.05 0.05 0.12 -0.10 0.05 -0.21 -0.02 -0.01 -0.06 8 1 0.20 -0.07 0.17 -0.10 -0.19 -0.12 -0.05 -0.06 -0.04 9 6 -0.05 0.05 -0.12 -0.10 -0.05 -0.21 -0.02 0.01 -0.06 10 1 -0.20 -0.07 -0.17 -0.10 0.19 -0.12 -0.05 0.06 -0.04 11 1 0.02 0.03 0.05 -0.10 -0.29 0.04 0.03 0.03 0.03 12 1 -0.02 0.03 -0.05 -0.10 0.29 0.04 0.03 -0.03 0.03 13 6 0.16 0.06 0.14 0.14 -0.01 -0.07 0.04 0.00 0.12 14 1 0.31 -0.02 0.33 -0.03 0.19 -0.13 -0.30 -0.02 -0.60 15 6 -0.16 0.06 -0.14 0.14 0.01 -0.07 0.04 0.00 0.12 16 1 -0.31 -0.02 -0.33 -0.03 -0.19 -0.13 -0.30 0.02 -0.60 17 8 0.04 0.02 -0.02 0.02 0.00 0.03 -0.01 0.01 0.01 18 8 -0.04 0.02 0.02 0.02 0.00 0.03 -0.01 -0.01 0.01 19 6 0.00 -0.05 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 20 1 0.00 -0.11 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 21 1 0.00 -0.04 0.00 -0.03 0.00 0.01 -0.04 0.00 0.02 22 1 0.07 -0.09 -0.24 0.07 0.07 0.04 0.06 -0.05 -0.09 23 1 -0.07 -0.04 0.08 0.04 -0.09 0.21 0.05 -0.01 0.04 13 14 15 A A A Frequencies -- 743.9991 793.4599 797.3703 Red. masses -- 9.8954 5.1447 3.9113 Frc consts -- 3.2272 1.9084 1.4652 IR Inten -- 0.2185 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 2 6 -0.04 0.04 -0.01 0.08 0.11 0.01 -0.08 0.20 0.02 3 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 4 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 5 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 6 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 7 6 0.12 0.17 0.00 -0.02 0.20 0.15 0.03 0.11 0.18 8 1 0.03 0.05 0.05 0.01 0.16 0.18 0.17 0.25 0.13 9 6 0.12 -0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 10 1 0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 11 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 12 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 13 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 14 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 15 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 16 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 -0.16 -0.15 -0.10 17 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 18 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 19 6 -0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 20 1 -0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 21 1 -0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 -0.05 22 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 23 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 16 17 18 A A A Frequencies -- 832.7673 835.2462 870.3131 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4247 4.5308 7.1576 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 -0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 2 6 0.02 0.05 0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 3 6 0.02 -0.05 0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 4 6 0.10 -0.05 -0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 5 1 -0.23 -0.28 0.22 0.01 0.16 0.23 0.10 0.31 -0.15 6 1 -0.19 -0.34 -0.34 0.01 0.16 -0.32 0.11 0.03 0.05 7 6 -0.02 0.00 -0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 8 1 0.01 -0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 9 6 -0.02 0.00 -0.03 0.06 0.06 0.09 0.02 0.10 -0.06 10 1 0.01 0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 11 1 0.00 -0.05 0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 12 1 0.00 0.05 0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 13 6 -0.06 -0.01 0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 14 1 -0.07 -0.01 0.02 -0.14 0.20 0.13 0.07 0.01 0.19 15 6 -0.06 0.01 0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 16 1 -0.07 0.01 0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 17 8 0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 18 8 0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 20 1 0.00 0.00 0.01 0.00 0.10 0.00 -0.02 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 22 1 -0.23 0.28 0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 23 1 -0.19 0.34 -0.34 -0.01 0.16 0.32 0.11 -0.03 0.05 19 20 21 A A A Frequencies -- 952.4191 962.5337 964.1258 Red. masses -- 2.2593 2.4479 1.3996 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9611 0.2372 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.02 -0.01 -0.08 0.01 0.04 0.01 0.02 2 6 -0.08 -0.04 -0.02 0.13 0.11 -0.05 0.03 -0.01 -0.01 3 6 0.08 -0.04 0.02 0.13 -0.11 -0.05 -0.03 -0.01 0.01 4 6 0.05 0.01 0.02 -0.01 0.08 0.01 -0.04 0.01 -0.02 5 1 0.04 0.00 -0.17 0.09 0.07 -0.04 -0.05 0.02 0.15 6 1 -0.03 0.06 -0.18 0.06 0.37 -0.10 0.03 0.01 0.12 7 6 -0.01 0.00 0.12 0.02 0.01 -0.01 -0.02 0.01 -0.02 8 1 -0.07 -0.18 0.19 0.02 -0.02 0.01 -0.04 0.05 -0.03 9 6 0.01 0.00 -0.12 0.02 -0.01 -0.01 0.02 0.01 0.02 10 1 0.07 -0.18 -0.19 0.02 0.02 0.01 0.04 0.05 0.03 11 1 0.25 -0.05 0.02 0.41 -0.12 -0.24 -0.10 0.00 0.05 12 1 -0.25 -0.05 -0.02 0.41 0.12 -0.24 0.10 0.00 -0.05 13 6 -0.07 0.02 0.08 -0.14 -0.04 0.07 0.09 0.00 0.07 14 1 -0.35 0.22 -0.19 -0.14 -0.05 0.10 -0.20 -0.08 -0.62 15 6 0.07 0.02 -0.08 -0.14 0.04 0.07 -0.09 0.00 -0.07 16 1 0.35 0.22 0.19 -0.14 0.05 0.10 0.20 -0.08 0.62 17 8 -0.01 0.07 0.00 -0.01 -0.02 -0.01 0.01 0.00 0.00 18 8 0.01 0.07 0.00 -0.01 0.02 -0.01 -0.01 0.00 0.00 19 6 0.00 -0.15 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 20 1 0.00 -0.26 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 21 1 0.00 -0.07 0.00 -0.02 0.00 0.02 0.00 -0.02 0.00 22 1 -0.04 0.00 0.17 0.09 -0.07 -0.04 0.05 0.02 -0.15 23 1 0.03 0.06 0.18 0.06 -0.37 -0.10 -0.03 0.01 -0.12 22 23 24 A A A Frequencies -- 987.5905 999.4917 1025.1726 Red. masses -- 2.7318 4.8963 4.5444 Frc consts -- 1.5699 2.8819 2.8140 IR Inten -- 37.0457 16.5818 10.8218 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 0.12 2 6 0.05 -0.08 -0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 3 6 -0.05 -0.08 0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 4 6 -0.07 0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 5 1 -0.08 0.07 0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 6 1 0.04 0.06 0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 7 6 -0.09 0.05 0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 8 1 -0.27 0.01 0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 9 6 0.09 0.05 -0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 10 1 0.27 0.01 -0.06 0.34 -0.06 -0.10 0.30 -0.20 0.07 11 1 -0.20 -0.08 0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 12 1 0.20 -0.08 -0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 13 6 0.06 0.02 -0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 14 1 0.29 -0.11 0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 15 6 -0.06 0.02 0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 16 1 -0.29 -0.11 -0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 17 8 -0.03 0.08 0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 18 8 0.03 0.08 -0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 19 6 0.00 -0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 20 1 0.00 -0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 21 1 0.00 -0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 22 1 0.08 0.07 -0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 23 1 -0.04 0.06 -0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 25 26 27 A A A Frequencies -- 1029.8076 1052.1493 1066.6723 Red. masses -- 2.4747 2.1470 3.1892 Frc consts -- 1.5463 1.4003 2.1380 IR Inten -- 8.0645 1.0822 11.8198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.18 0.06 -0.02 0.02 0.07 -0.12 0.00 -0.01 2 6 0.08 -0.05 -0.07 0.01 0.05 -0.16 0.10 0.00 0.02 3 6 0.08 0.05 -0.07 -0.01 0.05 0.16 -0.10 0.00 -0.02 4 6 -0.01 -0.18 0.06 0.02 0.02 -0.07 0.12 0.00 0.01 5 1 0.01 0.36 0.14 0.01 0.12 0.09 0.12 0.06 -0.33 6 1 0.03 -0.15 0.10 0.02 0.11 -0.14 -0.07 -0.08 -0.30 7 6 -0.05 0.10 -0.01 0.07 -0.05 0.07 0.16 0.05 -0.07 8 1 -0.12 0.41 -0.13 0.09 -0.17 0.12 -0.02 0.05 -0.06 9 6 -0.05 -0.10 -0.01 -0.07 -0.05 -0.07 -0.16 0.05 0.07 10 1 -0.12 -0.41 -0.13 -0.09 -0.17 -0.12 0.02 0.05 0.06 11 1 0.04 0.04 0.00 -0.02 0.06 0.54 -0.35 0.01 -0.01 12 1 0.04 -0.04 0.00 0.02 0.06 -0.54 0.35 0.01 0.01 13 6 -0.04 -0.01 0.03 0.00 -0.04 -0.03 0.04 -0.02 0.02 14 1 0.06 -0.20 -0.06 0.10 -0.18 -0.05 0.09 -0.17 -0.10 15 6 -0.04 0.01 0.03 0.00 -0.04 0.03 -0.04 -0.02 -0.02 16 1 0.06 0.20 -0.06 -0.10 -0.18 0.05 -0.09 -0.17 0.10 17 8 0.02 -0.02 -0.01 0.00 -0.01 -0.02 -0.11 0.05 0.07 18 8 0.02 0.02 -0.01 0.00 -0.01 0.02 0.11 0.05 -0.07 19 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 20 1 -0.02 0.00 0.04 0.00 -0.01 0.00 0.00 0.06 0.00 21 1 0.04 0.00 -0.01 0.00 0.07 0.00 0.00 0.10 0.00 22 1 0.01 -0.36 0.14 -0.01 0.12 -0.09 -0.12 0.06 0.33 23 1 0.03 0.15 0.10 -0.02 0.11 0.14 0.07 -0.08 0.30 28 29 30 A A A Frequencies -- 1092.5894 1117.5028 1138.1704 Red. masses -- 2.8446 2.7902 2.1709 Frc consts -- 2.0007 2.0530 1.6569 IR Inten -- 24.3510 12.6026 130.2735 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 -0.07 0.12 0.00 0.02 0.00 0.02 0.01 2 6 0.06 -0.03 0.16 -0.09 0.01 -0.01 0.02 0.01 -0.01 3 6 0.06 0.03 0.16 0.09 0.01 0.01 0.02 -0.01 -0.01 4 6 0.02 0.10 -0.07 -0.12 0.00 -0.02 0.00 -0.02 0.01 5 1 0.02 0.11 0.08 -0.10 -0.12 0.27 0.02 0.14 0.07 6 1 0.04 0.34 -0.21 0.07 0.09 0.27 0.01 0.06 -0.06 7 6 -0.11 0.13 -0.06 0.15 -0.04 -0.12 0.08 0.04 -0.02 8 1 0.00 0.18 -0.08 0.13 -0.22 -0.04 0.02 -0.27 0.11 9 6 -0.11 -0.13 -0.06 -0.15 -0.04 0.12 0.08 -0.04 -0.02 10 1 0.00 -0.18 -0.08 -0.13 -0.22 0.04 0.02 0.27 0.11 11 1 -0.26 0.04 0.24 0.40 0.00 0.04 -0.29 -0.01 -0.15 12 1 -0.26 -0.04 0.24 -0.40 0.00 -0.04 -0.29 0.01 -0.15 13 6 -0.01 0.01 -0.03 0.00 0.03 -0.01 -0.02 -0.01 0.01 14 1 0.18 -0.17 0.05 -0.03 0.08 0.01 0.13 -0.27 -0.08 15 6 -0.01 -0.01 -0.03 0.00 0.03 0.01 -0.02 0.01 0.01 16 1 0.18 0.17 0.05 0.03 0.08 -0.01 0.13 0.27 -0.08 17 8 0.04 -0.02 0.00 -0.07 0.04 0.05 -0.09 0.03 0.09 18 8 0.04 0.02 0.00 0.07 0.04 -0.05 -0.09 -0.03 0.09 19 6 -0.02 0.00 -0.01 0.00 -0.10 0.00 0.07 0.00 -0.19 20 1 -0.03 0.00 0.07 0.00 0.04 0.00 -0.04 0.00 0.24 21 1 0.10 0.00 -0.03 0.00 0.11 0.00 0.40 0.00 -0.21 22 1 0.02 -0.11 0.08 0.10 -0.12 -0.27 0.02 -0.14 0.07 23 1 0.04 -0.34 -0.21 -0.07 0.09 -0.27 0.01 -0.06 -0.06 31 32 33 A A A Frequencies -- 1155.0877 1169.3511 1191.2073 Red. masses -- 1.2974 1.0812 2.0011 Frc consts -- 1.0199 0.8711 1.6730 IR Inten -- 26.5264 8.3630 111.0088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 2 6 0.01 -0.02 0.03 -0.01 0.02 -0.02 -0.02 0.01 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.02 -0.02 -0.02 -0.01 -0.02 4 6 0.00 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 5 1 0.00 -0.05 -0.04 0.01 -0.34 -0.25 -0.01 0.04 0.04 6 1 -0.01 -0.11 0.08 -0.01 0.01 0.02 0.00 -0.04 0.04 7 6 0.02 0.04 -0.03 0.02 -0.01 0.00 -0.05 -0.05 0.03 8 1 -0.04 0.23 -0.11 -0.07 0.23 -0.10 0.07 -0.18 0.08 9 6 0.02 -0.04 -0.03 0.02 0.01 0.00 -0.05 0.05 0.03 10 1 -0.04 -0.23 -0.11 -0.07 -0.23 -0.10 0.07 0.18 0.08 11 1 0.24 0.02 0.02 0.15 -0.02 0.32 0.00 -0.01 -0.09 12 1 0.24 -0.02 0.02 0.15 0.02 0.32 0.00 0.01 -0.09 13 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 14 1 -0.22 0.43 0.14 0.16 -0.30 -0.08 0.05 -0.10 -0.04 15 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 0.01 0.00 16 1 -0.22 -0.43 0.14 0.16 0.30 -0.08 0.05 0.10 -0.04 17 8 -0.02 0.01 0.04 -0.01 0.01 0.01 0.11 0.00 -0.02 18 8 -0.02 -0.01 0.04 -0.01 -0.01 0.01 0.11 0.00 -0.02 19 6 -0.02 0.00 -0.09 -0.01 0.00 -0.03 -0.21 0.00 -0.04 20 1 -0.11 0.00 0.26 -0.04 0.00 0.09 -0.36 0.00 0.62 21 1 0.29 0.00 -0.12 0.09 0.00 -0.04 0.49 0.00 -0.13 22 1 0.00 0.05 -0.04 0.01 0.34 -0.25 -0.01 -0.04 0.04 23 1 -0.01 0.11 0.08 -0.01 -0.01 0.02 0.00 0.04 0.04 34 35 36 A A A Frequencies -- 1208.3865 1219.2531 1268.6864 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3832 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 2 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 0.01 3 6 -0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 4 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.01 5 1 0.01 0.02 0.05 -0.01 0.01 0.01 0.04 0.39 0.10 6 1 0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 -0.40 0.13 7 6 0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 8 1 -0.06 0.05 -0.02 0.02 -0.07 0.03 -0.05 -0.15 0.03 9 6 0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.03 10 1 -0.06 -0.05 -0.02 -0.02 -0.07 -0.03 0.05 -0.15 -0.03 11 1 -0.20 0.03 0.31 0.00 0.00 0.04 0.34 -0.01 0.06 12 1 -0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 -0.01 -0.06 13 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 14 1 -0.13 0.21 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 15 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 16 1 -0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 17 8 0.00 0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 19 6 -0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 20 1 -0.03 0.00 0.05 0.00 0.71 0.00 0.00 -0.03 0.00 21 1 0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 0.01 0.00 22 1 0.01 -0.02 0.05 0.01 0.01 -0.01 -0.04 0.39 -0.10 23 1 0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 -0.40 -0.13 37 38 39 A A A Frequencies -- 1289.1732 1303.4486 1326.1222 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0145 0.5971 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 -0.01 0.02 0.09 -0.01 0.01 -0.01 2 6 0.11 -0.02 -0.02 -0.02 0.00 -0.11 -0.08 0.01 0.01 3 6 0.11 0.02 -0.02 0.02 0.00 0.11 0.08 0.01 -0.01 4 6 -0.04 -0.02 0.01 0.01 0.02 -0.09 0.01 0.01 0.01 5 1 0.03 -0.30 -0.31 0.03 -0.10 -0.05 0.00 0.21 0.11 6 1 0.00 -0.10 0.15 0.02 -0.27 0.17 -0.01 -0.23 0.15 7 6 -0.02 0.06 0.02 0.05 -0.02 0.06 -0.01 -0.03 0.02 8 1 -0.19 -0.29 0.16 -0.11 0.23 -0.04 0.33 0.26 -0.09 9 6 -0.02 -0.06 0.02 -0.05 -0.02 -0.06 0.01 -0.03 -0.02 10 1 -0.19 0.29 0.16 0.11 0.23 0.04 -0.33 0.26 0.09 11 1 -0.27 0.03 0.08 0.04 -0.02 -0.53 -0.33 0.02 0.14 12 1 -0.27 -0.03 0.08 -0.04 -0.02 0.53 0.33 0.02 -0.14 13 6 -0.03 0.03 0.00 0.01 0.02 -0.01 -0.02 -0.03 0.00 14 1 -0.08 0.14 0.07 0.04 -0.04 -0.02 -0.11 0.13 0.05 15 6 -0.03 -0.03 0.00 -0.01 0.02 0.01 0.02 -0.03 0.00 16 1 -0.08 -0.14 0.07 -0.04 -0.04 0.02 0.11 0.13 -0.05 17 8 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.02 0.02 18 8 0.01 0.02 -0.02 0.00 0.00 0.00 0.02 0.02 -0.02 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 20 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 22 1 0.03 0.30 -0.31 -0.03 -0.10 0.05 0.00 0.21 -0.11 23 1 0.00 0.10 0.15 -0.02 -0.27 -0.17 0.01 -0.23 -0.15 40 41 42 A A A Frequencies -- 1338.2110 1348.1798 1372.8881 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 0.05 0.02 2 6 0.05 0.01 0.01 0.04 -0.01 0.05 -0.09 -0.05 0.01 3 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 -0.09 0.05 0.01 4 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 -0.05 0.02 5 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 -0.08 -0.06 6 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 0.19 -0.20 7 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 0.12 0.00 8 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 -0.06 -0.34 0.19 9 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 -0.12 0.00 10 1 -0.13 0.43 0.17 0.07 0.14 0.06 -0.06 0.34 0.19 11 1 0.34 0.00 0.04 0.14 0.00 0.35 0.47 0.04 0.00 12 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 0.47 -0.04 0.00 13 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 14 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 0.03 -0.03 -0.03 15 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 16 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 0.03 0.03 -0.03 17 8 -0.02 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 18 8 0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 -0.04 21 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 22 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 0.08 -0.06 23 1 0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 -0.19 -0.20 43 44 45 A A A Frequencies -- 1379.6293 1394.4739 1397.2943 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2747 0.2830 1.3805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 -0.06 -0.01 2 6 0.02 -0.03 0.02 0.07 0.01 -0.06 0.01 0.00 -0.08 3 6 0.02 0.03 0.02 -0.07 0.01 0.06 0.01 0.00 -0.08 4 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 0.06 -0.01 5 1 0.02 -0.20 -0.21 0.02 -0.08 -0.07 -0.03 0.11 0.15 6 1 0.01 0.13 -0.10 0.01 0.10 -0.10 0.01 -0.14 0.19 7 6 -0.06 -0.02 -0.01 -0.06 0.02 -0.02 -0.03 0.05 0.00 8 1 0.57 0.06 -0.04 0.51 -0.13 0.05 0.42 -0.14 0.09 9 6 -0.06 0.02 -0.01 0.06 0.02 0.02 -0.03 -0.05 0.00 10 1 0.57 -0.06 -0.04 -0.51 -0.13 -0.05 0.42 0.14 0.09 11 1 -0.03 0.03 -0.21 0.12 0.00 -0.19 0.08 0.01 0.43 12 1 -0.03 -0.03 -0.21 -0.12 0.00 0.19 0.08 -0.01 0.43 13 6 0.00 0.01 0.00 0.07 -0.03 -0.04 -0.01 0.01 0.01 14 1 0.00 0.02 0.00 -0.10 0.26 0.05 -0.02 0.02 0.00 15 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 -0.01 -0.01 0.01 16 1 0.00 -0.02 0.00 0.10 0.26 -0.05 -0.02 -0.02 0.00 17 8 -0.01 0.02 0.02 -0.02 0.01 0.03 -0.01 0.00 0.01 18 8 -0.01 -0.02 0.02 0.02 0.01 -0.03 -0.01 0.00 0.01 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 0.00 -0.03 0.00 -0.20 0.00 0.02 0.00 -0.04 21 1 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 22 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 -0.03 -0.11 0.15 23 1 0.01 -0.13 -0.10 -0.01 0.10 0.10 0.01 0.14 0.19 46 47 48 A A A Frequencies -- 1410.5438 1458.0966 1523.1323 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2594 1.1219 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 2 6 0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 3 6 -0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 4 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 5 1 -0.01 0.16 0.11 0.00 0.01 0.01 0.32 0.24 -0.28 6 1 0.01 0.16 -0.11 0.00 0.01 0.00 0.29 0.27 0.32 7 6 0.05 -0.04 0.03 0.05 0.02 -0.01 0.00 0.00 0.00 8 1 -0.35 0.20 -0.07 -0.18 -0.08 0.03 0.01 0.00 0.00 9 6 -0.05 -0.04 -0.03 -0.05 0.02 0.01 0.00 0.00 0.00 10 1 0.35 0.20 0.07 0.18 -0.08 -0.03 -0.01 0.00 0.00 11 1 0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 12 1 -0.05 0.05 0.01 0.05 0.00 0.00 0.00 -0.01 -0.01 13 6 0.08 -0.06 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 -0.20 0.42 0.11 0.01 -0.02 0.00 0.01 -0.01 0.00 15 6 -0.08 -0.06 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 16 1 0.20 0.42 -0.11 -0.01 -0.02 0.00 -0.01 -0.01 0.00 17 8 0.00 0.00 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 20 1 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 -0.71 0.00 0.00 -0.01 0.00 22 1 0.01 0.16 -0.11 0.00 0.01 -0.01 -0.32 0.24 0.28 23 1 -0.01 0.16 0.11 0.00 0.01 0.00 -0.29 0.27 -0.32 49 50 51 A A A Frequencies -- 1540.9176 1590.5929 1688.6073 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4808 4.9317 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.05 0.00 -0.01 0.01 0.00 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 4 6 0.00 -0.04 -0.05 0.00 0.01 0.01 0.00 0.01 -0.01 5 1 -0.32 -0.24 0.27 0.05 0.03 -0.04 -0.04 0.00 0.05 6 1 0.29 0.26 0.31 -0.05 -0.05 -0.04 0.04 0.01 0.06 7 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 8 1 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.03 0.00 9 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 10 1 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.03 0.00 11 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 12 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 -0.13 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 0.01 -0.07 0.00 0.05 0.00 0.00 0.00 20 1 0.02 0.00 -0.11 0.13 0.00 -0.67 0.00 0.00 0.00 21 1 0.11 0.00 -0.02 0.70 0.00 -0.07 0.00 0.00 0.00 22 1 -0.32 0.24 0.27 0.05 -0.03 -0.04 -0.04 0.00 0.05 23 1 0.29 -0.26 0.31 -0.05 0.05 -0.04 0.04 -0.01 0.06 52 53 54 A A A Frequencies -- 2982.3959 3066.3915 3068.2502 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0787 IR Inten -- 101.8217 16.5045 90.0613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.40 -0.17 0.26 0.02 -0.01 0.01 6 1 -0.01 0.00 0.01 0.40 -0.16 -0.19 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 8 1 0.00 -0.01 -0.01 0.00 -0.03 -0.07 0.00 -0.04 -0.10 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 10 1 0.00 0.01 -0.01 0.00 -0.03 0.07 0.00 0.04 -0.10 11 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.07 0.00 0.00 0.00 -0.08 0.00 -0.04 20 1 0.18 0.00 0.07 0.00 0.00 0.00 0.94 0.00 0.24 21 1 -0.14 0.00 -0.97 0.00 0.00 0.00 0.01 0.00 0.17 22 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 0.02 0.01 0.01 23 1 -0.01 0.00 0.01 -0.40 -0.16 0.19 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.4902 3076.0731 3087.0910 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7476 33.7036 75.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 2 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 3 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 5 1 0.06 -0.03 0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 6 1 0.06 -0.02 -0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 7 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 8 1 -0.01 0.26 0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 9 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 10 1 0.01 0.26 -0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 11 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 12 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 22 1 -0.06 -0.03 -0.04 0.38 0.16 0.24 0.09 0.04 0.06 23 1 -0.06 -0.02 0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 58 59 60 A A A Frequencies -- 3095.8737 3099.6167 3100.3862 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2333 0.1993 5.4760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 5 1 -0.05 0.02 -0.03 -0.37 0.17 -0.25 0.09 -0.04 0.06 6 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 -0.11 0.04 0.05 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 8 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 -0.12 -0.29 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 10 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 0.12 -0.29 11 1 0.02 0.68 -0.01 0.00 0.03 0.00 0.02 0.61 -0.01 12 1 -0.02 0.68 0.01 0.00 0.03 0.00 0.02 -0.61 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.03 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.05 0.02 0.03 0.37 0.17 0.26 0.09 0.04 0.06 23 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 -0.11 -0.04 0.05 61 62 63 A A A Frequencies -- 3119.0303 3183.2211 3205.5116 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4640 8.3748 31.6062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 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 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.42 -0.18 -0.21 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 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 12 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 13 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 14 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 15 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 16 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.208281528.162901667.69792 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18099 1.08218 Zero-point vibrational energy 525834.1 (Joules/Mol) 125.67736 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.26 229.65 340.47 360.27 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.18 1370.32 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.70 1571.99 1607.84 1637.57 1661.91 1682.43 1713.88 1738.60 1754.23 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.28 1984.98 2006.33 2010.39 2029.46 2097.87 2191.44 2217.03 2288.51 2429.53 4291.00 4411.85 4414.52 4422.06 4425.78 4441.63 4454.27 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.603 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.554 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848535D-77 -77.071330 -177.463296 Total V=0 0.112383D+16 15.050702 34.655523 Vib (Bot) 0.212644D-90 -90.672346 -208.780793 Vib (Bot) 1 0.187413D+01 0.272799 0.628144 Vib (Bot) 2 0.126676D+01 0.102694 0.236462 Vib (Bot) 3 0.829869D+00 -0.080990 -0.186487 Vib (Bot) 4 0.779297D+00 -0.108297 -0.249363 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640129 Vib (Bot) 6 0.497322D+00 -0.303363 -0.698518 Vib (Bot) 7 0.449534D+00 -0.347237 -0.799543 Vib (Bot) 8 0.339253D+00 -0.469476 -1.081009 Vib (Bot) 9 0.259569D+00 -0.585746 -1.348731 Vib (V=0) 0.281635D+02 1.449686 3.338027 Vib (V=0) 1 0.243968D+01 0.387333 0.891867 Vib (V=0) 2 0.186187D+01 0.269948 0.621579 Vib (V=0) 3 0.146886D+01 0.166979 0.384484 Vib (V=0) 4 0.142591D+01 0.154091 0.354808 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120522D+01 0.081065 0.186658 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099147 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541298D+06 5.733437 13.201726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002942 0.000059455 0.000021235 2 6 0.000071114 0.000033126 -0.000026177 3 6 0.000071460 -0.000032653 -0.000026837 4 6 0.000002674 -0.000059356 0.000022315 5 1 -0.000010307 -0.000010910 0.000020356 6 1 0.000043343 0.000008720 -0.000010139 7 6 -0.000052429 -0.000088251 -0.000019017 8 1 -0.000019326 0.000013548 0.000027764 9 6 -0.000052662 0.000087806 -0.000020050 10 1 -0.000019588 -0.000014069 0.000027452 11 1 -0.000000189 -0.000013273 0.000003757 12 1 -0.000000222 0.000013211 0.000003657 13 6 -0.000069502 0.000046240 0.000038428 14 1 -0.000000586 0.000008805 -0.000004505 15 6 -0.000069234 -0.000045937 0.000038141 16 1 -0.000000650 -0.000008801 -0.000004540 17 8 0.000071165 -0.000087902 -0.000084587 18 8 0.000072768 0.000090083 -0.000083256 19 6 -0.000226930 -0.000001738 0.000207326 20 1 0.000093680 -0.000000338 -0.000026147 21 1 0.000059528 0.000000403 -0.000115822 22 1 -0.000010303 0.000010642 0.000020262 23 1 0.000043256 -0.000008812 -0.000009615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226930 RMS 0.000057753 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109475 RMS 0.000024731 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 71.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053020 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R2 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R3 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R4 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R5 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R6 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R7 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R8 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R9 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R10 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R11 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R12 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R13 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R14 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R15 2.93783 0.00007 0.00000 0.00039 0.00039 2.93822 R16 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R17 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R18 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R19 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R20 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R21 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R22 2.66897 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66896 0.00009 0.00000 0.00041 0.00041 2.66936 R24 2.07300 -0.00009 0.00000 -0.00037 -0.00037 2.07262 R25 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 A1 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A2 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A3 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A4 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A5 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A6 1.86677 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A7 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A8 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A9 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A10 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A11 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A12 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A13 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A14 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A15 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A16 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A17 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A18 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A19 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A20 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A21 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A22 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A23 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A24 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A25 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A26 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A27 1.98784 0.00001 0.00000 0.00042 0.00042 1.98825 A28 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A29 1.86952 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A30 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A31 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A32 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A33 1.98786 0.00001 0.00000 0.00040 0.00040 1.98825 A34 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A35 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A36 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A37 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A38 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A39 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A40 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A41 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A42 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A43 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A44 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A45 1.89053 0.00000 0.00000 -0.00026 -0.00026 1.89027 A46 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A47 1.92851 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A48 1.90357 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A49 1.92853 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A50 1.90873 0.00006 0.00000 0.00086 0.00086 1.90958 D1 -1.05258 -0.00001 0.00000 0.00001 0.00001 -1.05257 D2 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D3 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D4 3.11002 -0.00001 0.00000 -0.00014 -0.00014 3.10988 D5 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D6 -1.16425 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D7 1.07838 0.00001 0.00000 0.00024 0.00024 1.07862 D8 -1.03275 0.00000 0.00000 0.00019 0.00019 -1.03256 D9 3.08729 0.00001 0.00000 0.00025 0.00025 3.08754 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10575 0.00000 0.00000 0.00004 0.00004 2.10580 D12 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D13 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D14 -2.07756 0.00001 0.00000 0.00016 0.00016 -2.07740 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 2.07757 -0.00001 0.00000 -0.00017 -0.00017 2.07740 D19 -3.08301 -0.00001 0.00000 -0.00026 -0.00026 -3.08327 D20 1.05300 -0.00001 0.00000 -0.00011 -0.00011 1.05290 D21 -0.99108 -0.00002 0.00000 -0.00026 -0.00026 -0.99134 D22 -0.96321 0.00000 0.00000 -0.00026 -0.00026 -0.96346 D23 -3.11038 0.00000 0.00000 -0.00010 -0.00010 -3.11048 D24 1.12872 -0.00001 0.00000 -0.00025 -0.00025 1.12847 D25 1.17200 -0.00001 0.00000 -0.00032 -0.00032 1.17167 D26 -0.97518 0.00000 0.00000 -0.00017 -0.00017 -0.97534 D27 -3.01927 -0.00002 0.00000 -0.00032 -0.00032 -3.01958 D28 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D29 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D30 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D31 -2.12767 0.00002 0.00000 0.00043 0.00043 -2.12724 D32 3.13292 0.00000 0.00000 0.00013 0.00013 3.13305 D33 -0.02378 0.00000 0.00000 0.00030 0.00030 -0.02348 D34 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D35 -1.07839 -0.00001 0.00000 -0.00023 -0.00023 -1.07862 D36 -3.11003 0.00001 0.00000 0.00015 0.00015 -3.10988 D37 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D38 1.03275 0.00000 0.00000 -0.00018 -0.00018 1.03256 D39 -0.99890 0.00001 0.00000 0.00019 0.00019 -0.99870 D40 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D41 -3.08730 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D42 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D43 -1.05297 0.00001 0.00000 0.00008 0.00008 -1.05290 D44 3.08304 0.00001 0.00000 0.00023 0.00023 3.08327 D45 0.99112 0.00002 0.00000 0.00022 0.00022 0.99134 D46 3.11040 0.00000 0.00000 0.00008 0.00008 3.11048 D47 0.96323 0.00000 0.00000 0.00023 0.00023 0.96346 D48 -1.12869 0.00001 0.00000 0.00022 0.00022 -1.12847 D49 0.97521 0.00000 0.00000 0.00014 0.00014 0.97534 D50 -1.17196 0.00001 0.00000 0.00029 0.00029 -1.17167 D51 3.01930 0.00002 0.00000 0.00028 0.00028 3.01958 D52 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D53 1.00824 0.00001 0.00000 0.00002 0.00002 1.00827 D54 2.12766 -0.00002 0.00000 -0.00042 -0.00042 2.12724 D55 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D56 0.02378 0.00000 0.00000 -0.00030 -0.00030 0.02348 D57 -3.13291 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D58 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D59 2.12162 0.00000 0.00000 -0.00013 -0.00013 2.12149 D60 -2.14034 -0.00001 0.00000 -0.00037 -0.00038 -2.14072 D61 -2.12167 0.00000 0.00000 0.00018 0.00018 -2.12149 D62 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D63 2.02119 -0.00001 0.00000 -0.00021 -0.00021 2.02097 D64 2.14028 0.00001 0.00000 0.00044 0.00044 2.14072 D65 -2.02126 0.00001 0.00000 0.00029 0.00029 -2.02097 D66 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D67 1.89050 -0.00001 0.00000 -0.00132 -0.00132 1.88918 D68 -2.27788 0.00000 0.00000 -0.00124 -0.00124 -2.27911 D69 -0.19963 0.00000 0.00000 -0.00138 -0.00138 -0.20101 D70 -1.89044 0.00001 0.00000 0.00126 0.00126 -1.88918 D71 0.19970 0.00000 0.00000 0.00131 0.00131 0.20101 D72 2.27795 0.00000 0.00000 0.00117 0.00117 2.27911 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D75 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33345 0.00000 0.00000 0.00225 0.00225 0.33571 D78 2.40322 -0.00002 0.00000 0.00182 0.00182 2.40504 D79 -1.78131 0.00004 0.00000 0.00269 0.00269 -1.77862 D80 -0.33348 0.00001 0.00000 -0.00222 -0.00222 -0.33571 D81 -2.40326 0.00002 0.00000 -0.00178 -0.00178 -2.40504 D82 1.78127 -0.00004 0.00000 -0.00265 -0.00265 1.77862 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 10:12:37 2017.