Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6224. 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 06-Feb-2018 ****************************************** %chk=H:\Y3T1\Computational - Transition State\Exercise 2\exo_Pdt_DFT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -3.46749 1.78019 0. C -4.69588 2.41074 0.63017 C -4.69534 -0.19398 0.62794 C -3.46723 0.43818 -0.00116 H -2.68737 2.4181 -0.38328 H -2.68685 -0.19875 -0.38556 C -5.90632 1.88768 -0.19154 H -5.944 2.34033 -1.20085 C -5.90621 0.32998 -0.19249 H -5.94478 -0.12134 -1.20232 H -4.66935 -1.30077 0.61591 H -4.67042 3.51757 0.62003 C -4.79462 0.33506 2.08224 H -5.71317 -0.06025 2.55194 H -3.94779 -0.05242 2.6744 C -4.79495 1.87921 2.08351 H -5.71359 2.27335 2.55399 H -3.94826 2.26607 2.67632 O -7.16436 2.26607 0.40722 O -7.16369 -0.04943 0.40709 C -7.78308 1.1081 0.9953 H -7.60709 1.10803 2.08016 H -8.83826 1.10794 0.68637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 estimate D2E/DX2 ! ! R2 R(1,4) 1.342 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5537 estimate D2E/DX2 ! ! R5 R(2,12) 1.1072 estimate D2E/DX2 ! ! R6 R(2,16) 1.5507 estimate D2E/DX2 ! ! R7 R(3,4) 1.5178 estimate D2E/DX2 ! ! R8 R(3,9) 1.5537 estimate D2E/DX2 ! ! R9 R(3,11) 1.1072 estimate D2E/DX2 ! ! R10 R(3,13) 1.5507 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1068 estimate D2E/DX2 ! ! R13 R(7,9) 1.5577 estimate D2E/DX2 ! ! R14 R(7,19) 1.4437 estimate D2E/DX2 ! ! R15 R(9,10) 1.1068 estimate D2E/DX2 ! ! R16 R(9,20) 1.4438 estimate D2E/DX2 ! ! R17 R(13,14) 1.1048 estimate D2E/DX2 ! ! R18 R(13,15) 1.1036 estimate D2E/DX2 ! ! R19 R(13,16) 1.5442 estimate D2E/DX2 ! ! R20 R(16,17) 1.1048 estimate D2E/DX2 ! ! R21 R(16,18) 1.1036 estimate D2E/DX2 ! ! R22 R(19,21) 1.4386 estimate D2E/DX2 ! ! R23 R(20,21) 1.4386 estimate D2E/DX2 ! ! R24 R(21,22) 1.099 estimate D2E/DX2 ! ! R25 R(21,23) 1.0995 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5799 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.17 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.2435 estimate D2E/DX2 ! ! A4 A(1,2,7) 105.7286 estimate D2E/DX2 ! ! A5 A(1,2,12) 113.1354 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.3637 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4645 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.2998 estimate D2E/DX2 ! ! A9 A(12,2,16) 110.6541 estimate D2E/DX2 ! ! A10 A(4,3,9) 105.7405 estimate D2E/DX2 ! ! A11 A(4,3,11) 113.133 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.3635 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4682 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.2856 estimate D2E/DX2 ! ! A15 A(11,3,13) 110.6551 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.5817 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.2423 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.1694 estimate D2E/DX2 ! ! A19 A(2,7,8) 111.785 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6899 estimate D2E/DX2 ! ! A21 A(2,7,19) 111.7953 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.105 estimate D2E/DX2 ! ! A23 A(8,7,19) 103.9659 estimate D2E/DX2 ! ! A24 A(9,7,19) 105.2132 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6927 estimate D2E/DX2 ! ! A26 A(3,9,10) 111.805 estimate D2E/DX2 ! ! A27 A(3,9,20) 111.7689 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.1005 estimate D2E/DX2 ! ! A29 A(7,9,20) 105.2161 estimate D2E/DX2 ! ! A30 A(10,9,20) 103.9685 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.2606 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.5294 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.9952 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.5129 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.9336 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.5378 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.9984 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.2663 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.5283 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.9326 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.5373 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.5067 estimate D2E/DX2 ! ! A43 A(7,19,21) 109.4714 estimate D2E/DX2 ! ! A44 A(9,20,21) 109.4717 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1785 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.5532 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.3388 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.5489 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.3504 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5332 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.084 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.8969 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.52 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 121.7894 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.7703 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -121.6066 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0019 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.0546 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.0524 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.0002 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -71.6245 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 55.9763 estimate D2E/DX2 ! ! D13 D(1,2,7,19) 172.2886 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 51.1125 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 178.7133 estimate D2E/DX2 ! ! D16 D(12,2,7,19) -64.9745 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 173.09 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.3092 estimate D2E/DX2 ! ! D19 D(16,2,7,19) 57.0031 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7195 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -176.7221 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.9617 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.5127 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -62.49 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -178.8061 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.624 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3734 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -56.9428 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.0771 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -121.798 estimate D2E/DX2 ! ! D31 D(11,3,4,1) -179.8928 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.7679 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.5164 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 121.6086 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -55.934 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 71.6784 estimate D2E/DX2 ! ! D37 D(4,3,9,20) -172.2357 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -178.6776 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -51.0652 estimate D2E/DX2 ! ! D40 D(11,3,9,20) 65.0207 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.3507 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -173.037 estimate D2E/DX2 ! ! D43 D(13,3,9,20) -56.951 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 176.7168 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.962 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7185 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 62.478 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 178.7991 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5203 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.3812 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 56.9399 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.6205 estimate D2E/DX2 ! ! D53 D(2,7,9,3) -0.0284 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -126.3489 estimate D2E/DX2 ! ! D55 D(2,7,9,20) 120.3402 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 126.2665 estimate D2E/DX2 ! ! D57 D(8,7,9,10) -0.054 estimate D2E/DX2 ! ! D58 D(8,7,9,20) -113.3649 estimate D2E/DX2 ! ! D59 D(19,7,9,3) -120.4253 estimate D2E/DX2 ! ! D60 D(19,7,9,10) 113.2542 estimate D2E/DX2 ! ! D61 D(19,7,9,20) -0.0566 estimate D2E/DX2 ! ! D62 D(2,7,19,21) -107.6963 estimate D2E/DX2 ! ! D63 D(8,7,19,21) 131.5519 estimate D2E/DX2 ! ! D64 D(9,7,19,21) 11.3025 estimate D2E/DX2 ! ! D65 D(3,9,20,21) 107.781 estimate D2E/DX2 ! ! D66 D(7,9,20,21) -11.2088 estimate D2E/DX2 ! ! D67 D(10,9,20,21) -131.4556 estimate D2E/DX2 ! ! D68 D(3,13,16,2) -0.0003 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 121.0075 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -121.0782 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.9996 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0082 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.9225 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 121.0774 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.9148 estimate D2E/DX2 ! ! D76 D(15,13,16,18) -0.0005 estimate D2E/DX2 ! ! D77 D(7,19,21,20) -18.5201 estimate D2E/DX2 ! ! D78 D(7,19,21,22) 100.261 estimate D2E/DX2 ! ! D79 D(7,19,21,23) -133.5768 estimate D2E/DX2 ! ! D80 D(9,20,21,19) 18.4804 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -100.3035 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 133.5293 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 -3.467492 1.780186 0.000000 2 6 0 -4.695880 2.410742 0.630169 3 6 0 -4.695336 -0.193980 0.627940 4 6 0 -3.467234 0.438182 -0.001164 5 1 0 -2.687367 2.418098 -0.383283 6 1 0 -2.686850 -0.198748 -0.385563 7 6 0 -5.906317 1.887677 -0.191536 8 1 0 -5.943995 2.340326 -1.200850 9 6 0 -5.906208 0.329983 -0.192492 10 1 0 -5.944775 -0.121337 -1.202324 11 1 0 -4.669346 -1.300774 0.615905 12 1 0 -4.670421 3.517566 0.620028 13 6 0 -4.794624 0.335062 2.082244 14 1 0 -5.713167 -0.060250 2.551940 15 1 0 -3.947785 -0.052415 2.674395 16 6 0 -4.794947 1.879213 2.083512 17 1 0 -5.713589 2.273347 2.553989 18 1 0 -3.948258 2.266069 2.676319 19 8 0 -7.164357 2.266074 0.407222 20 8 0 -7.163688 -0.049427 0.407085 21 6 0 -7.783083 1.108097 0.995297 22 1 0 -7.607085 1.108033 2.080158 23 1 0 -8.838264 1.107939 0.686373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517778 0.000000 3 C 2.408161 2.604723 0.000000 4 C 1.342005 2.408141 1.517773 0.000000 5 H 1.078162 2.249725 3.446370 2.162007 0.000000 6 H 2.161999 3.446353 2.249717 1.078166 2.616847 7 C 2.448695 1.553690 2.543877 2.843660 3.267989 8 H 2.808712 2.217066 3.365461 3.345406 3.358585 9 C 2.843849 2.543860 1.553659 2.448858 3.841557 10 H 3.346387 3.365887 2.217260 2.809636 4.210732 11 H 3.363942 3.711638 1.107165 2.202230 4.330892 12 H 2.202263 1.107163 3.711638 3.363948 2.479509 13 C 2.861014 2.535098 1.550724 2.472486 3.854659 14 H 3.865574 3.291486 2.180743 3.436712 4.890113 15 H 3.277422 3.287195 2.183312 2.762287 4.128133 16 C 2.472441 1.550659 2.535102 2.860990 3.288977 17 H 3.436716 2.180755 3.291536 3.865585 4.219780 18 H 2.762228 2.183254 3.287221 3.277418 3.312721 19 O 3.750830 2.482743 3.492370 4.144477 4.548785 20 O 4.144281 3.491744 2.482425 3.750760 5.172119 21 C 4.479581 3.370612 3.371133 4.479763 5.439017 22 H 4.681354 3.503517 3.504634 4.681770 5.655832 23 H 5.456026 4.342787 4.343070 5.456120 6.379202 6 7 8 9 10 6 H 0.000000 7 C 3.841326 0.000000 8 H 4.209582 1.106809 0.000000 9 C 3.268195 1.557694 2.249376 0.000000 10 H 3.359638 2.249291 2.461664 1.106769 0.000000 11 H 2.479454 3.514012 4.264146 2.200614 2.514706 12 H 4.330907 2.200594 2.514653 3.513978 4.264570 13 C 3.289033 2.969268 4.015077 2.531811 3.509919 14 H 4.219799 3.370221 4.460883 2.778750 3.761897 15 H 3.312810 3.976602 4.972684 3.492949 4.361384 16 C 3.854650 2.532007 3.509982 2.969042 4.015099 17 H 4.890130 2.779171 3.762498 3.370004 4.460700 18 H 4.128147 3.493103 4.361298 3.976440 4.972892 19 O 5.172226 1.443731 2.020072 2.385591 3.126939 20 O 4.548919 2.385729 3.127943 1.443849 2.020178 21 C 5.439321 2.353416 3.118284 2.353500 3.117759 22 H 5.656516 2.942966 3.879359 2.943345 3.879344 23 H 6.379371 3.158327 3.668403 3.158255 3.667502 11 12 13 14 15 11 H 0.000000 12 H 4.818342 0.000000 13 C 2.200410 3.504545 0.000000 14 H 2.525212 4.197663 1.104811 0.000000 15 H 2.513251 4.181793 1.103593 1.769641 0.000000 16 C 3.504563 2.200339 1.544152 2.196376 2.190437 17 H 4.197732 2.525170 2.196358 2.333598 2.922624 18 H 4.181823 2.513185 2.190445 2.922693 2.318485 19 O 4.357870 2.798434 3.485705 3.481027 4.567472 20 O 2.798431 4.357197 2.926850 2.589311 3.934811 21 C 3.954991 3.954116 3.272602 2.841254 4.344614 22 H 4.071449 4.069622 2.916749 2.274728 3.884615 23 H 4.815261 4.814729 4.347047 3.822465 5.405131 16 17 18 19 20 16 C 0.000000 17 H 1.104805 0.000000 18 H 1.103612 1.769579 0.000000 19 O 2.928090 2.591021 3.936000 0.000000 20 O 3.484393 3.479549 4.566173 2.315501 0.000000 21 C 3.272276 2.840798 4.344263 1.438598 1.438578 22 H 2.915965 2.273279 3.883744 2.082254 2.082183 23 H 4.346869 3.822271 5.404934 2.054548 2.054678 21 22 23 21 C 0.000000 22 H 1.099044 0.000000 23 H 1.099473 1.859688 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021069 0.671869 -0.658602 2 6 0 0.792681 1.302425 -0.028433 3 6 0 0.793225 -1.302297 -0.030662 4 6 0 2.021327 -0.670135 -0.659766 5 1 0 2.801194 1.309781 -1.041885 6 1 0 2.801711 -1.307065 -1.044165 7 6 0 -0.417756 0.779360 -0.850138 8 1 0 -0.455434 1.232009 -1.859452 9 6 0 -0.417647 -0.778334 -0.851094 10 1 0 -0.456214 -1.229654 -1.860926 11 1 0 0.819215 -2.409091 -0.042697 12 1 0 0.818140 2.409249 -0.038574 13 6 0 0.693937 -0.773255 1.423642 14 1 0 -0.224606 -1.168567 1.893338 15 1 0 1.540776 -1.160732 2.015793 16 6 0 0.693614 0.770896 1.424910 17 1 0 -0.225028 1.165030 1.895387 18 1 0 1.540303 1.157752 2.017717 19 8 0 -1.675796 1.157757 -0.251380 20 8 0 -1.675127 -1.157744 -0.251517 21 6 0 -2.294522 -0.000220 0.336695 22 1 0 -2.118524 -0.000284 1.421556 23 1 0 -3.349703 -0.000378 0.027771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948163 1.1848576 1.0821548 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.819266573728 1.269648250791 -1.244577387525 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 3.819266573728 1.269648250791 -1.244577387525 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 3.819266573728 1.269648250791 -1.244577387525 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.819266573728 1.269648250791 -1.244577387525 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.497949660076 2.461226385233 -0.053730560091 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 1.497949660076 2.461226385233 -0.053730560091 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 1.497949660076 2.461226385233 -0.053730560091 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.497949660076 2.461226385233 -0.053730560091 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.498977707150 -2.460984847061 -0.057942759641 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 1.498977707150 -2.460984847061 -0.057942759641 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 1.498977707150 -2.460984847061 -0.057942759641 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.498977707150 -2.460984847061 -0.057942759641 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.819754141648 -1.266371778443 -1.246777028744 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 3.819754141648 -1.266371778443 -1.246777028744 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 3.819754141648 -1.266371778443 -1.246777028744 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.819754141648 -1.266371778443 -1.246777028744 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.293489164314 2.475127238472 -1.968877288916 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 5.293489164314 2.475127238472 -1.968877288916 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.294466188951 -2.469995033458 -1.973185864499 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 5.294466188951 -2.469995033458 -1.973185864499 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.789444763795 1.472776768779 -1.606527972114 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 -0.789444763795 1.472776768779 -1.606527972114 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 -0.789444763795 1.472776768779 -1.606527972114 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.789444763795 1.472776768779 -1.606527972114 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.860645871296 2.328159412582 -3.513855014201 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 -0.860645871296 2.328159412582 -3.513855014201 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.789238762083 -1.470838290059 -1.608334550297 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 -0.789238762083 -1.470838290059 -1.608334550297 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 -0.789238762083 -1.470838290059 -1.608334550297 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.789238762083 -1.470838290059 -1.608334550297 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.862119823602 -2.323709488886 -3.516640470521 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 -0.862119823602 -2.323709488886 -3.516640470521 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.548091704666 -4.552522392222 -0.080685613650 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 1.548091704666 -4.552522392222 -0.080685613650 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.546060182371 4.552820622891 -0.072894272804 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 1.546060182371 4.552820622891 -0.072894272804 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.311350571545 -1.461240355642 2.690293514319 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 1.311350571545 -1.461240355642 2.690293514319 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 1.311350571545 -1.461240355642 2.690293514319 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.311350571545 -1.461240355642 2.690293514319 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.424444134262 -2.208271785401 3.577890320031 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 -0.424444134262 -2.208271785401 3.577890320031 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.911644365555 -2.193465756710 3.809296733633 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.911644365555 -2.193465756710 3.809296733633 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.310740168627 1.456782142175 2.692689687056 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 C16 Shell 46 SP 3 bf 123 - 126 1.310740168627 1.456782142175 2.692689687056 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 C16 Shell 47 SP 1 bf 127 - 130 1.310740168627 1.456782142175 2.692689687056 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.310740168627 1.456782142175 2.692689687056 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.425241630995 2.201587449117 3.581762368877 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.425241630995 2.201587449117 3.581762368877 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.910750492999 2.187834046760 3.812932566713 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.910750492999 2.187834046760 3.812932566713 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.166795833249 2.187843450869 -0.475039332239 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 O19 Shell 54 SP 3 bf 142 - 145 -3.166795833249 2.187843450869 -0.475039332239 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 O19 Shell 55 SP 1 bf 146 - 149 -3.166795833249 2.187843450869 -0.475039332239 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.166795833249 2.187843450869 -0.475039332239 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.165531574411 -2.187819299545 -0.475298224720 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 O20 Shell 58 SP 3 bf 157 - 160 -3.165531574411 -2.187819299545 -0.475298224720 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 O20 Shell 59 SP 1 bf 161 - 164 -3.165531574411 -2.187819299545 -0.475298224720 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.165531574411 -2.187819299545 -0.475298224720 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.336018508514 -0.000415955877 0.636261363357 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 C21 Shell 62 SP 3 bf 172 - 175 -4.336018508514 -0.000415955877 0.636261363357 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 C21 Shell 63 SP 1 bf 176 - 179 -4.336018508514 -0.000415955877 0.636261363357 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.336018508514 -0.000415955877 0.636261363357 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.003430488578 -0.000536895913 2.686351545606 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 -4.003430488578 -0.000536895913 2.686351545606 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.330021619136 -0.000714547213 0.052479607482 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 -6.330021619136 -0.000714547213 0.052479607482 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 675.1326111984 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) = -500.580172605 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 -10.27741 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18463 -10.18386 Alpha occ. eigenvalues -- -10.18366 -1.06639 -0.98004 -0.86156 -0.74915 Alpha occ. eigenvalues -- -0.74813 -0.74033 -0.63809 -0.61420 -0.59071 Alpha occ. eigenvalues -- -0.58676 -0.52512 -0.50803 -0.49504 -0.47925 Alpha occ. eigenvalues -- -0.44841 -0.43073 -0.42884 -0.40659 -0.40357 Alpha occ. eigenvalues -- -0.39715 -0.38516 -0.37262 -0.35262 -0.32933 Alpha occ. eigenvalues -- -0.32199 -0.30265 -0.30188 -0.26084 -0.25983 Alpha occ. eigenvalues -- -0.23698 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09618 0.10963 0.12296 Alpha virt. eigenvalues -- 0.13058 0.13838 0.14127 0.15496 0.17105 Alpha virt. eigenvalues -- 0.17110 0.17181 0.19827 0.20076 0.21004 Alpha virt. eigenvalues -- 0.21295 0.22475 0.22573 0.24145 0.24398 Alpha virt. eigenvalues -- 0.25299 0.27979 0.31422 0.34449 0.39523 Alpha virt. eigenvalues -- 0.42256 0.48621 0.49997 0.51480 0.53131 Alpha virt. eigenvalues -- 0.54808 0.55662 0.56267 0.59283 0.59885 Alpha virt. eigenvalues -- 0.60431 0.62276 0.63956 0.64071 0.66156 Alpha virt. eigenvalues -- 0.67634 0.67879 0.71031 0.71288 0.76819 Alpha virt. eigenvalues -- 0.79118 0.80529 0.80981 0.82925 0.83012 Alpha virt. eigenvalues -- 0.83963 0.84420 0.85294 0.85981 0.86571 Alpha virt. eigenvalues -- 0.87998 0.89806 0.91346 0.91368 0.93358 Alpha virt. eigenvalues -- 0.93761 0.94214 0.96160 1.03116 1.03658 Alpha virt. eigenvalues -- 1.07404 1.10332 1.11335 1.16173 1.17364 Alpha virt. eigenvalues -- 1.20407 1.22206 1.25958 1.30552 1.33188 Alpha virt. eigenvalues -- 1.37718 1.39367 1.49001 1.49420 1.53746 Alpha virt. eigenvalues -- 1.58186 1.58979 1.63604 1.64045 1.67746 Alpha virt. eigenvalues -- 1.69810 1.71819 1.73126 1.76149 1.77606 Alpha virt. eigenvalues -- 1.79275 1.82330 1.82691 1.86574 1.89709 Alpha virt. eigenvalues -- 1.92389 1.93218 1.96643 1.99082 2.00908 Alpha virt. eigenvalues -- 2.02537 2.04859 2.05063 2.07261 2.10159 Alpha virt. eigenvalues -- 2.11851 2.12480 2.18822 2.19880 2.20262 Alpha virt. eigenvalues -- 2.23605 2.25154 2.30637 2.35103 2.37162 Alpha virt. eigenvalues -- 2.38500 2.40622 2.42822 2.43783 2.44718 Alpha virt. eigenvalues -- 2.47299 2.53455 2.57481 2.60869 2.66172 Alpha virt. eigenvalues -- 2.66683 2.69720 2.69736 2.73109 2.77439 Alpha virt. eigenvalues -- 2.78649 2.82343 2.87191 2.89517 2.91335 Alpha virt. eigenvalues -- 2.99830 3.15186 3.99731 4.17101 4.18457 Alpha virt. eigenvalues -- 4.26443 4.28145 4.41679 4.42834 4.55718 Alpha virt. eigenvalues -- 4.56498 4.70944 5.02843 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14762 -10.27741 -10.24072 -10.24054 1 1 C 1S 0.00003 0.00000 -0.00002 -0.00009 0.00007 2 2S 0.00014 0.00000 -0.00008 -0.00022 0.00019 3 2PX -0.00003 0.00000 0.00001 0.00007 -0.00009 4 2PY 0.00000 -0.00002 0.00005 0.00001 0.00004 5 2PZ 0.00000 -0.00001 0.00002 -0.00002 0.00011 6 3S -0.00111 0.00024 0.00017 0.00056 0.00049 7 3PX 0.00062 -0.00015 -0.00031 -0.00022 -0.00003 8 3PY 0.00019 -0.00022 -0.00027 0.00010 -0.00075 9 3PZ -0.00017 0.00008 0.00013 0.00006 0.00001 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 11 4YY 0.00004 0.00000 -0.00002 -0.00006 0.00014 12 4ZZ 0.00007 0.00002 -0.00003 -0.00011 0.00011 13 4XY 0.00001 0.00001 0.00000 -0.00001 -0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00005 -0.00007 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 16 2 C 1S 0.00001 0.00000 0.00006 0.00130 -0.00121 17 2S 0.00004 0.00002 0.00022 -0.00023 0.00062 18 2PX -0.00005 -0.00002 0.00000 0.00007 0.00024 19 2PY -0.00001 0.00001 -0.00004 0.00006 -0.00006 20 2PZ 0.00002 0.00000 0.00002 -0.00001 0.00026 21 3S 0.00047 -0.00019 -0.00142 0.00338 -0.00733 22 3PX 0.00031 0.00012 0.00033 -0.00182 0.00263 23 3PY -0.00019 0.00009 0.00080 -0.00068 0.00253 24 3PZ -0.00016 -0.00021 -0.00060 -0.00052 0.00021 25 4XX 0.00001 -0.00002 0.00002 -0.00022 0.00013 26 4YY 0.00003 0.00000 0.00004 -0.00013 0.00024 27 4ZZ 0.00002 0.00000 0.00004 -0.00024 0.00026 28 4XY -0.00003 -0.00001 -0.00003 0.00001 -0.00006 29 4XZ -0.00001 0.00001 0.00004 -0.00006 0.00006 30 4YZ -0.00001 0.00001 0.00003 -0.00004 0.00001 31 3 C 1S 0.00000 0.00001 0.00006 0.00128 0.00124 32 2S 0.00001 0.00005 0.00022 -0.00022 -0.00062 33 2PX -0.00001 -0.00006 0.00000 0.00007 -0.00024 34 2PY -0.00001 0.00001 0.00004 -0.00006 -0.00006 35 2PZ 0.00000 0.00002 0.00002 0.00000 -0.00026 36 3S -0.00031 0.00041 -0.00141 0.00324 0.00739 37 3PX 0.00003 0.00033 0.00033 -0.00177 -0.00266 38 3PY -0.00014 0.00016 -0.00080 0.00063 0.00254 39 3PZ -0.00016 -0.00021 -0.00060 -0.00052 -0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00022 -0.00013 41 4YY -0.00001 0.00003 0.00004 -0.00012 -0.00024 42 4ZZ 0.00000 0.00002 0.00004 -0.00023 -0.00027 43 4XY 0.00000 0.00003 0.00003 -0.00001 -0.00006 44 4XZ 0.00002 -0.00001 0.00004 -0.00006 -0.00007 45 4YZ -0.00001 0.00001 -0.00003 0.00004 0.00001 46 4 C 1S -0.00001 0.00003 -0.00002 -0.00009 -0.00008 47 2S -0.00004 0.00014 -0.00008 -0.00022 -0.00019 48 2PX 0.00001 -0.00003 0.00001 0.00007 0.00009 49 2PY 0.00002 0.00001 -0.00005 -0.00002 0.00004 50 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 51 3S 0.00054 -0.00100 0.00016 0.00058 -0.00049 52 3PX -0.00032 0.00056 -0.00030 -0.00022 0.00003 53 3PY 0.00027 -0.00012 0.00027 -0.00009 -0.00075 54 3PZ 0.00012 -0.00015 0.00013 0.00006 -0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 56 4YY -0.00001 0.00004 -0.00002 -0.00005 -0.00014 57 4ZZ 0.00000 0.00007 -0.00003 -0.00011 -0.00011 58 4XY -0.00001 -0.00001 0.00000 0.00001 -0.00004 59 4XZ 0.00000 0.00001 -0.00002 0.00005 0.00007 60 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00003 61 5 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 62 2S -0.00016 0.00007 0.00016 -0.00001 0.00013 63 6 H 1S 0.00002 0.00000 0.00003 0.00001 -0.00002 64 2S 0.00011 -0.00013 0.00016 -0.00001 -0.00013 65 7 C 1S 0.00000 0.00000 -0.00018 0.70870 -0.69608 66 2S 0.00016 0.00007 -0.00041 0.03536 -0.03621 67 2PX -0.00030 -0.00001 0.00003 -0.00037 0.00026 68 2PY 0.00012 0.00001 0.00015 -0.00010 -0.00002 69 2PZ 0.00013 0.00000 -0.00002 0.00043 -0.00053 70 3S -0.00204 0.00002 0.00131 -0.01082 0.02656 71 3PX 0.00136 -0.00023 -0.00063 -0.00028 0.00017 72 3PY -0.00041 -0.00014 -0.00045 -0.00067 -0.00520 73 3PZ -0.00047 0.00015 0.00087 -0.00163 0.00536 74 4XX 0.00023 -0.00001 0.00007 -0.00621 0.00582 75 4YY 0.00009 -0.00004 -0.00008 -0.00645 0.00571 76 4ZZ 0.00006 0.00000 -0.00006 -0.00612 0.00560 77 4XY -0.00009 -0.00002 0.00003 -0.00005 -0.00001 78 4XZ -0.00010 -0.00001 -0.00013 -0.00005 0.00002 79 4YZ 0.00005 0.00002 -0.00002 -0.00012 -0.00002 80 8 H 1S 0.00011 0.00001 0.00004 -0.00019 -0.00011 81 2S 0.00005 0.00006 0.00021 0.00148 -0.00073 82 9 C 1S -0.00001 0.00000 -0.00018 0.69570 0.70908 83 2S 0.00002 0.00017 -0.00041 0.03468 0.03686 84 2PX 0.00007 -0.00029 0.00003 -0.00036 -0.00027 85 2PY 0.00002 -0.00012 -0.00015 0.00010 -0.00002 86 2PZ -0.00003 0.00012 -0.00002 0.00042 0.00053 87 3S 0.00057 -0.00195 0.00131 -0.01033 -0.02675 88 3PX -0.00059 0.00124 -0.00064 -0.00027 -0.00017 89 3PY 0.00002 0.00043 0.00045 0.00077 -0.00518 90 3PZ 0.00028 -0.00041 0.00087 -0.00153 -0.00540 91 4XX -0.00007 0.00022 0.00007 -0.00610 -0.00594 92 4YY -0.00006 0.00007 -0.00008 -0.00634 -0.00583 93 4ZZ -0.00002 0.00006 -0.00006 -0.00602 -0.00571 94 4XY 0.00000 0.00010 -0.00003 0.00005 -0.00001 95 4XZ 0.00002 -0.00010 -0.00013 -0.00005 -0.00002 96 4YZ -0.00001 -0.00006 0.00001 0.00012 -0.00002 97 10 H 1S -0.00002 0.00011 0.00004 -0.00019 0.00010 98 2S 0.00005 0.00007 0.00020 0.00146 0.00076 99 11 H 1S 0.00000 0.00002 0.00001 -0.00014 -0.00010 100 2S -0.00002 0.00004 -0.00023 0.00015 0.00026 101 12 H 1S 0.00002 0.00000 0.00001 -0.00014 0.00010 102 2S 0.00004 -0.00001 -0.00023 0.00015 -0.00026 103 13 C 1S -0.00002 -0.00001 -0.00006 -0.00010 -0.00017 104 2S -0.00005 -0.00004 -0.00014 -0.00020 -0.00046 105 2PX 0.00004 -0.00004 0.00011 0.00012 0.00014 106 2PY -0.00002 -0.00002 -0.00005 -0.00005 0.00005 107 2PZ 0.00002 -0.00004 0.00000 0.00015 0.00027 108 3S 0.00037 0.00019 0.00110 0.00005 0.00067 109 3PX -0.00021 0.00007 -0.00034 -0.00051 -0.00153 110 3PY 0.00008 -0.00010 -0.00011 0.00015 0.00105 111 3PZ -0.00023 0.00012 -0.00055 -0.00020 -0.00027 112 4XX -0.00004 0.00001 -0.00009 -0.00006 -0.00011 113 4YY -0.00002 0.00000 -0.00007 -0.00009 -0.00014 114 4ZZ -0.00002 -0.00001 -0.00001 -0.00006 -0.00017 115 4XY -0.00001 0.00001 0.00005 -0.00002 -0.00009 116 4XZ -0.00001 0.00003 -0.00002 0.00005 0.00006 117 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 118 14 H 1S -0.00005 0.00007 -0.00009 -0.00001 -0.00017 119 2S -0.00003 -0.00020 -0.00021 -0.00038 -0.00046 120 15 H 1S 0.00002 -0.00003 0.00000 0.00002 0.00008 121 2S 0.00011 -0.00010 0.00018 0.00046 0.00094 122 16 C 1S 0.00000 -0.00002 -0.00006 -0.00010 0.00017 123 2S -0.00003 -0.00006 -0.00014 -0.00021 0.00045 124 2PX -0.00005 0.00002 0.00011 0.00012 -0.00014 125 2PY 0.00001 0.00002 0.00005 0.00005 0.00005 126 2PZ -0.00004 0.00001 0.00000 0.00015 -0.00027 127 3S 0.00009 0.00041 0.00111 0.00006 -0.00066 128 3PX 0.00012 -0.00019 -0.00035 -0.00054 0.00152 129 3PY 0.00012 -0.00005 0.00012 -0.00017 0.00105 130 3PZ 0.00017 -0.00019 -0.00055 -0.00021 0.00026 131 4XX 0.00002 -0.00003 -0.00009 -0.00007 0.00011 132 4YY 0.00001 -0.00002 -0.00007 -0.00010 0.00014 133 4ZZ 0.00000 -0.00002 -0.00001 -0.00006 0.00016 134 4XY -0.00001 0.00000 -0.00005 0.00002 -0.00008 135 4XZ 0.00003 0.00000 -0.00002 0.00005 -0.00006 136 4YZ 0.00000 0.00001 -0.00002 -0.00001 -0.00008 137 17 H 1S 0.00008 -0.00003 -0.00009 -0.00002 0.00017 138 2S -0.00019 -0.00008 -0.00021 -0.00038 0.00045 139 18 H 1S -0.00004 0.00001 0.00000 0.00003 -0.00008 140 2S -0.00012 0.00008 0.00018 0.00048 -0.00093 141 19 O 1S 0.98321 0.13702 -0.00010 -0.00008 0.00019 142 2S 0.02546 0.00360 -0.00013 -0.00016 0.00071 143 2PX 0.00031 0.00004 0.00009 -0.00008 0.00006 144 2PY -0.00080 -0.00010 0.00002 0.00000 -0.00002 145 2PZ 0.00006 0.00002 -0.00006 0.00005 0.00000 146 3S 0.01298 0.00175 0.00191 0.00147 -0.00586 147 3PX 0.00039 -0.00005 -0.00062 0.00066 -0.00167 148 3PY -0.00040 -0.00017 0.00000 0.00029 0.00068 149 3PZ -0.00011 -0.00001 0.00038 -0.00031 0.00014 150 4XX -0.00815 -0.00111 -0.00024 -0.00037 0.00051 151 4YY -0.00819 -0.00119 -0.00052 -0.00007 0.00050 152 4ZZ -0.00813 -0.00112 -0.00009 -0.00022 0.00046 153 4XY -0.00001 0.00001 -0.00016 0.00007 -0.00007 154 4XZ 0.00003 0.00003 0.00016 0.00021 -0.00027 155 4YZ 0.00003 0.00000 0.00021 -0.00002 0.00009 156 20 O 1S -0.13701 0.98321 -0.00010 -0.00007 -0.00019 157 2S -0.00350 0.02547 -0.00013 -0.00015 -0.00071 158 2PX -0.00004 0.00030 0.00009 -0.00008 -0.00006 159 2PY -0.00013 0.00079 -0.00002 0.00000 -0.00002 160 2PZ 0.00001 0.00006 -0.00006 0.00005 0.00000 161 3S -0.00187 0.01296 0.00191 0.00136 0.00588 162 3PX -0.00015 0.00036 -0.00062 0.00063 0.00169 163 3PY 0.00006 0.00044 0.00000 -0.00030 0.00068 164 3PZ 0.00002 -0.00011 0.00039 -0.00031 -0.00015 165 4XX 0.00116 -0.00815 -0.00024 -0.00036 -0.00052 166 4YY 0.00110 -0.00821 -0.00052 -0.00006 -0.00051 167 4ZZ 0.00115 -0.00813 -0.00009 -0.00021 -0.00047 168 4XY -0.00001 0.00001 0.00016 -0.00007 -0.00007 169 4XZ 0.00002 0.00004 0.00016 0.00021 0.00027 170 4YZ 0.00001 -0.00003 -0.00021 0.00002 0.00009 171 21 C 1S 0.00002 0.00002 0.99308 0.00006 0.00000 172 2S 0.00020 0.00026 0.04860 -0.00066 -0.00001 173 2PX 0.00010 0.00014 0.00073 -0.00005 0.00000 174 2PY 0.00032 -0.00025 0.00000 0.00000 0.00017 175 2PZ -0.00012 -0.00016 -0.00049 -0.00005 0.00000 176 3S -0.00177 -0.00234 -0.01443 0.00258 0.00002 177 3PX -0.00033 -0.00044 -0.00109 0.00150 0.00001 178 3PY -0.00089 0.00067 0.00000 0.00000 -0.00002 179 3PZ 0.00040 0.00054 0.00011 -0.00037 0.00000 180 4XX 0.00007 0.00010 -0.00869 0.00004 0.00000 181 4YY 0.00025 0.00033 -0.00875 -0.00006 0.00000 182 4ZZ 0.00007 0.00009 -0.00872 -0.00012 0.00000 183 4XY 0.00012 -0.00009 0.00000 0.00000 0.00002 184 4XZ -0.00006 -0.00008 0.00002 -0.00020 0.00000 185 4YZ -0.00014 0.00011 0.00000 0.00000 0.00003 186 22 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-0.00001 -0.00003 16 2 C 1S -0.63964 0.75999 -0.01004 -0.00930 -0.00701 17 2S -0.03489 0.03864 -0.00042 -0.00036 -0.00043 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 -0.00005 21 3S 0.02996 -0.01747 0.00090 0.00283 0.00227 22 3PX -0.00091 0.00047 0.00082 0.00038 -0.00009 23 3PY -0.01040 0.00230 0.00006 -0.00084 0.00021 24 3PZ 0.00025 -0.00013 -0.00042 -0.00027 0.00158 25 4XX 0.00524 -0.00676 -0.00006 -0.00008 -0.00009 26 4YY 0.00498 -0.00647 0.00013 -0.00003 0.00000 27 4ZZ 0.00514 -0.00674 0.00000 0.00000 -0.00020 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 0.00004 31 3 C 1S 0.76047 0.63907 -0.01007 0.00926 -0.00659 32 2S 0.04100 0.03209 -0.00042 0.00036 -0.00042 33 2PX -0.00001 0.00002 -0.00007 -0.00013 0.00001 34 2PY 0.00087 0.00016 0.00000 0.00001 0.00001 35 2PZ 0.00014 -0.00002 0.00002 0.00011 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186 22 H 1S 0.54216 187 2S 0.32908 188 23 H 1S 0.53886 189 2S 0.31197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984076 0.342940 -0.049409 0.652723 0.367391 -0.047094 2 C 0.342940 5.068265 0.008566 -0.049395 -0.044069 0.005332 3 C -0.049409 0.008566 5.068097 0.343043 0.005331 -0.044070 4 C 0.652723 -0.049395 0.343043 4.983956 -0.047089 0.367390 5 H 0.367391 -0.044069 0.005331 -0.047089 0.592853 -0.006085 6 H -0.047094 0.005332 -0.044070 0.367390 -0.006085 0.592859 7 C -0.036267 0.344417 -0.046619 -0.016832 0.002528 -0.000006 8 H 0.001918 -0.057205 0.003150 0.001160 0.000258 0.000006 9 C -0.016834 -0.046635 0.344426 -0.036265 -0.000007 0.002530 10 H 0.001162 0.003155 -0.057164 0.001911 0.000006 0.000256 11 H 0.006467 -0.000039 0.369553 -0.033911 -0.000115 -0.006163 12 H -0.033903 0.369551 -0.000038 0.006467 -0.006163 -0.000115 13 C -0.034153 -0.039863 0.345130 -0.027292 -0.000178 0.003723 14 H 0.000925 0.001512 -0.033149 0.005231 0.000021 -0.000204 15 H 0.002035 0.001718 -0.030134 -0.004719 -0.000009 0.000541 16 C -0.027282 0.345120 -0.039872 -0.034156 0.003724 -0.000178 17 H 0.005233 -0.033158 0.001514 0.000925 -0.000204 0.000021 18 H -0.004731 -0.030123 0.001720 0.002035 0.000542 -0.000009 19 O 0.002648 -0.046705 -0.001094 0.000857 -0.000059 0.000003 20 O 0.000858 -0.001111 -0.046734 0.002648 0.000003 -0.000059 21 C -0.000136 0.000720 0.000739 -0.000137 0.000001 0.000001 22 H -0.000114 0.002599 0.002594 -0.000114 0.000001 0.000001 23 H 0.000015 -0.000398 -0.000398 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.036267 0.001918 -0.016834 0.001162 0.006467 -0.033903 2 C 0.344417 -0.057205 -0.046635 0.003155 -0.000039 0.369551 3 C -0.046619 0.003150 0.344426 -0.057164 0.369553 -0.000038 4 C -0.016832 0.001160 -0.036265 0.001911 -0.033911 0.006467 5 H 0.002528 0.000258 -0.000007 0.000006 -0.000115 -0.006163 6 H -0.000006 0.000006 0.002530 0.000256 -0.006163 -0.000115 7 C 4.900992 0.374901 0.326152 -0.034085 0.005105 -0.035570 8 H 0.374901 0.607848 -0.034067 -0.005357 -0.000130 -0.004828 9 C 0.326152 -0.034067 4.901152 0.374890 -0.035563 0.005107 10 H -0.034085 -0.005357 0.374890 0.607839 -0.004831 -0.000130 11 H 0.005105 -0.000130 -0.035563 -0.004831 0.608537 0.000001 12 H -0.035570 -0.004828 0.005107 -0.000130 0.000001 0.608543 13 C -0.024026 0.000035 -0.025014 0.005563 -0.040289 0.005118 14 H 0.002703 -0.000033 -0.010018 0.000240 -0.001191 -0.000133 15 H 0.000180 0.000008 0.004390 -0.000132 -0.002431 -0.000147 16 C -0.024997 0.005565 -0.024027 0.000034 0.005117 -0.040300 17 H -0.010003 0.000239 0.002702 -0.000033 -0.000133 -0.001192 18 H 0.004389 -0.000132 0.000179 0.000008 -0.000147 -0.002432 19 O 0.219283 -0.044323 -0.031270 0.002535 -0.000068 0.000922 20 O -0.031238 0.002537 0.219245 -0.044322 0.000919 -0.000068 21 C -0.053686 0.005788 -0.053707 0.005781 -0.000360 -0.000361 22 H 0.002381 -0.000563 0.002403 -0.000563 0.000075 0.000075 23 H 0.002748 0.000196 0.002735 0.000197 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.034153 0.000925 0.002035 -0.027282 0.005233 -0.004731 2 C -0.039863 0.001512 0.001718 0.345120 -0.033158 -0.030123 3 C 0.345130 -0.033149 -0.030134 -0.039872 0.001514 0.001720 4 C -0.027292 0.005231 -0.004719 -0.034156 0.000925 0.002035 5 H -0.000178 0.000021 -0.000009 0.003724 -0.000204 0.000542 6 H 0.003723 -0.000204 0.000541 -0.000178 0.000021 -0.000009 7 C -0.024026 0.002703 0.000180 -0.024997 -0.010003 0.004389 8 H 0.000035 -0.000033 0.000008 0.005565 0.000239 -0.000132 9 C -0.025014 -0.010018 0.004390 -0.024027 0.002702 0.000179 10 H 0.005563 0.000240 -0.000132 0.000034 -0.000033 0.000008 11 H -0.040289 -0.001191 -0.002431 0.005117 -0.000133 -0.000147 12 H 0.005118 -0.000133 -0.000147 -0.040300 -0.001192 -0.002432 13 C 5.092638 0.360274 0.368139 0.356029 -0.034285 -0.031222 14 H 0.360274 0.592669 -0.035494 -0.034268 -0.010891 0.004335 15 H 0.368139 -0.035494 0.593571 -0.031223 0.004335 -0.011335 16 C 0.356029 -0.034268 -0.031223 5.092614 0.360278 0.368149 17 H -0.034285 -0.010891 0.004335 0.360278 0.592776 -0.035507 18 H -0.031222 0.004335 -0.011335 0.368149 -0.035507 0.593565 19 O 0.000935 -0.000404 -0.000018 -0.002118 0.010259 0.000183 20 O -0.002144 0.010297 0.000185 0.000944 -0.000407 -0.000019 21 C 0.000530 -0.000876 0.000028 0.000535 -0.000874 0.000028 22 H -0.000998 0.000132 0.000003 -0.001003 0.000135 0.000004 23 H 0.000144 0.000142 -0.000002 0.000144 0.000142 -0.000002 19 20 21 22 23 1 C 0.002648 0.000858 -0.000136 -0.000114 0.000015 2 C -0.046705 -0.001111 0.000720 0.002599 -0.000398 3 C -0.001094 -0.046734 0.000739 0.002594 -0.000398 4 C 0.000857 0.002648 -0.000137 -0.000114 0.000015 5 H -0.000059 0.000003 0.000001 0.000001 0.000000 6 H 0.000003 -0.000059 0.000001 0.000001 0.000000 7 C 0.219283 -0.031238 -0.053686 0.002381 0.002748 8 H -0.044323 0.002537 0.005788 -0.000563 0.000196 9 C -0.031270 0.219245 -0.053707 0.002403 0.002735 10 H 0.002535 -0.044322 0.005781 -0.000563 0.000197 11 H -0.000068 0.000919 -0.000360 0.000075 -0.000002 12 H 0.000922 -0.000068 -0.000361 0.000075 -0.000002 13 C 0.000935 -0.002144 0.000530 -0.000998 0.000144 14 H -0.000404 0.010297 -0.000876 0.000132 0.000142 15 H -0.000018 0.000185 0.000028 0.000003 -0.000002 16 C -0.002118 0.000944 0.000535 -0.001003 0.000144 17 H 0.010259 -0.000407 -0.000874 0.000135 0.000142 18 H 0.000183 -0.000019 0.000028 0.000004 -0.000002 19 O 8.286307 -0.046054 0.254762 -0.052583 -0.034345 20 O -0.046054 8.286414 0.254733 -0.052609 -0.034337 21 C 0.254762 0.254733 4.661038 0.347641 0.371803 22 H -0.052583 -0.052609 0.347641 0.684249 -0.062507 23 H -0.034345 -0.034337 0.371803 -0.062507 0.604541 Mulliken charges: 1 1 C -0.118468 2 C -0.145196 3 C -0.145179 4 C -0.118451 5 H 0.131320 6 H 0.131321 7 C 0.127552 8 H 0.143031 9 C 0.127493 10 H 0.143039 11 H 0.129602 12 H 0.129602 13 C -0.278792 14 H 0.148180 15 H 0.140512 16 C -0.278827 17 H 0.148130 18 H 0.140523 19 O -0.519654 20 O -0.519683 21 C 0.206009 22 H 0.128764 23 H 0.149171 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012852 2 C -0.015594 3 C -0.015578 4 C 0.012870 7 C 0.270583 9 C 0.270532 13 C 0.009901 16 C 0.009826 19 O -0.519654 20 O -0.519683 21 C 0.483944 Electronic spatial extent (au): = 1324.6798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3638 Y= 0.0003 Z= 0.1191 Tot= 1.3690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5440 YY= -66.7331 ZZ= -63.3253 XY= 0.0021 XZ= -2.0308 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3235 YY= -1.8656 ZZ= 1.5422 XY= 0.0021 XZ= -2.0308 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2924 YYY= 0.0087 ZZZ= -2.6985 XYY= 9.5781 XXY= -0.0081 XXZ= 1.7941 XZZ= -6.5518 YZZ= -0.0036 YYZ= -2.7120 XYZ= 0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7860 YYYY= -450.9284 ZZZZ= -383.5269 XXXY= 0.0246 XXXZ= -15.5707 YYYX= 0.0082 YYYZ= 0.0022 ZZZX= 8.5356 ZZZY= 0.0096 XXYY= -233.9744 XXZZ= -209.4060 YYZZ= -136.5724 XXYZ= 0.0060 YYXZ= -4.0938 ZZXY= -0.0078 N-N= 6.751326111984D+02 E-N=-2.515429733258D+03 KE= 4.958035749151D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147633 29.026798 2 O -19.147619 29.026785 3 O -10.277415 15.889687 4 O -10.240721 15.887572 5 O -10.240542 15.896268 6 O -10.193961 15.895348 7 O -10.193932 15.886249 8 O -10.185456 15.874843 9 O -10.184629 15.888812 10 O -10.183860 15.882926 11 O -10.183665 15.889392 12 O -1.066389 2.259708 13 O -0.980041 2.722371 14 O -0.861556 1.371609 15 O -0.749153 1.541499 16 O -0.748128 1.508450 17 O -0.740329 1.544761 18 O -0.638090 1.723977 19 O -0.614201 1.554645 20 O -0.590710 1.503551 21 O -0.586759 1.470913 22 O -0.525118 0.984553 23 O -0.508031 1.065410 24 O -0.495035 1.515990 25 O -0.479249 1.456460 26 O -0.448411 1.108832 27 O -0.430733 1.554901 28 O -0.428840 1.401202 29 O -0.406589 1.371335 30 O -0.403569 1.311165 31 O -0.397149 1.177375 32 O -0.385159 1.203641 33 O -0.372618 1.538929 34 O -0.352624 1.601386 35 O -0.329333 2.133032 36 O -0.321989 1.647665 37 O -0.302649 1.509890 38 O -0.301884 1.546304 39 O -0.260842 1.627020 40 O -0.259829 2.131906 41 O -0.236980 1.768625 42 V 0.011860 1.423213 43 V 0.077397 0.945571 44 V 0.096179 1.103760 45 V 0.109626 1.075112 46 V 0.122961 1.951650 47 V 0.130580 1.237935 48 V 0.138377 1.343975 49 V 0.141269 1.025561 50 V 0.154965 1.156882 51 V 0.171046 1.263742 52 V 0.171103 1.659972 53 V 0.171811 1.354049 54 V 0.198269 2.054436 55 V 0.200763 1.223647 56 V 0.210035 1.422052 57 V 0.212947 1.701793 58 V 0.224746 1.707860 59 V 0.225734 1.205569 60 V 0.241454 1.600750 61 V 0.243977 1.642711 62 V 0.252990 1.648307 63 V 0.279787 1.702772 64 V 0.314220 2.572329 65 V 0.344489 1.867331 66 V 0.395232 2.123053 67 V 0.422560 2.116252 68 V 0.486208 1.664118 69 V 0.499966 1.952227 70 V 0.514801 1.786877 71 V 0.531313 1.878237 72 V 0.548082 2.567822 73 V 0.556625 2.001721 74 V 0.562673 2.262100 75 V 0.592833 2.311665 76 V 0.598850 2.406064 77 V 0.604311 2.359461 78 V 0.622761 2.207345 79 V 0.639557 2.525748 80 V 0.640706 2.277464 81 V 0.661560 2.342000 82 V 0.676339 2.524033 83 V 0.678794 2.649223 84 V 0.710307 2.396124 85 V 0.712882 2.251960 86 V 0.768187 2.261332 87 V 0.791176 2.058495 88 V 0.805289 2.667866 89 V 0.809813 2.234802 90 V 0.829245 2.504947 91 V 0.830123 2.669555 92 V 0.839628 2.729348 93 V 0.844198 2.728818 94 V 0.852936 2.491734 95 V 0.859808 2.571795 96 V 0.865712 2.696836 97 V 0.879980 2.626113 98 V 0.898060 2.562493 99 V 0.913462 2.659730 100 V 0.913677 2.391543 101 V 0.933580 2.692663 102 V 0.937610 2.787458 103 V 0.942136 2.781194 104 V 0.961602 2.411941 105 V 1.031160 2.555784 106 V 1.036585 2.761319 107 V 1.074037 2.327833 108 V 1.103318 2.818405 109 V 1.113355 3.134052 110 V 1.161733 2.395594 111 V 1.173637 2.571655 112 V 1.204068 2.572299 113 V 1.222058 2.318187 114 V 1.259577 2.509790 115 V 1.305518 2.580306 116 V 1.331880 2.540219 117 V 1.377183 2.968078 118 V 1.393674 2.869475 119 V 1.490012 2.675592 120 V 1.494204 2.633083 121 V 1.537465 2.718257 122 V 1.581858 2.733836 123 V 1.589787 2.703003 124 V 1.636036 2.843624 125 V 1.640451 2.937835 126 V 1.677459 2.901179 127 V 1.698096 2.990705 128 V 1.718194 3.021604 129 V 1.731262 2.966324 130 V 1.761487 3.077079 131 V 1.776062 3.023196 132 V 1.792750 3.070045 133 V 1.823298 3.323758 134 V 1.826907 3.009217 135 V 1.865742 3.321057 136 V 1.897092 3.230117 137 V 1.923889 3.305847 138 V 1.932182 3.384923 139 V 1.966429 3.813096 140 V 1.990817 3.478329 141 V 2.009076 3.688977 142 V 2.025366 3.448751 143 V 2.048593 3.456496 144 V 2.050632 3.710933 145 V 2.072606 3.503156 146 V 2.101586 3.515329 147 V 2.118513 3.565890 148 V 2.124804 3.541876 149 V 2.188219 3.443910 150 V 2.198799 3.723316 151 V 2.202624 3.985009 152 V 2.236051 3.747380 153 V 2.251541 3.643551 154 V 2.306368 3.762270 155 V 2.351030 3.728598 156 V 2.371622 3.811137 157 V 2.385004 3.778586 158 V 2.406215 3.737937 159 V 2.428218 3.970029 160 V 2.437831 3.883155 161 V 2.447177 3.882009 162 V 2.472986 3.927288 163 V 2.534546 3.958875 164 V 2.574810 4.025836 165 V 2.608688 4.255610 166 V 2.661718 4.188041 167 V 2.666831 4.142115 168 V 2.697196 4.224079 169 V 2.697356 4.170031 170 V 2.731092 4.242136 171 V 2.774390 4.458858 172 V 2.786493 4.314584 173 V 2.823434 4.367721 174 V 2.871911 4.586292 175 V 2.895173 4.661738 176 V 2.913348 4.624292 177 V 2.998300 4.599434 178 V 3.151861 5.081188 179 V 3.997312 10.765532 180 V 4.171009 10.159061 181 V 4.184574 10.552376 182 V 4.264431 10.282775 183 V 4.281455 10.292278 184 V 4.416786 10.680704 185 V 4.428337 10.553390 186 V 4.557177 10.557225 187 V 4.564984 10.641504 188 V 4.709440 11.103309 189 V 5.028432 12.111657 Total kinetic energy from orbitals= 4.958035749151D+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 -0.004565133 -0.001255272 0.002559113 2 6 0.002750824 0.001871713 -0.004858036 3 6 0.002760805 -0.001855151 -0.004841277 4 6 -0.004564869 0.001249605 0.002549625 5 1 0.006973866 -0.000394685 -0.003541771 6 1 0.006971894 0.000404632 -0.003538639 7 6 -0.012801830 0.007368884 0.002771164 8 1 0.006814073 -0.006248128 0.006260237 9 6 -0.012827140 -0.007381705 0.002808834 10 1 0.006833012 0.006218653 0.006243989 11 1 -0.000236157 0.008662395 -0.000997196 12 1 -0.000228013 -0.008658782 -0.001016780 13 6 -0.003398651 -0.007563469 0.007589295 14 1 0.005289031 0.001220239 -0.002954007 15 1 -0.003987836 0.000770230 -0.004262676 16 6 -0.003395269 0.007538076 0.007630422 17 1 0.005279289 -0.001207231 -0.002956525 18 1 -0.003994247 -0.000769079 -0.004269021 19 8 -0.003176508 -0.013077715 0.004475129 20 8 -0.003168201 0.013094941 0.004429866 21 6 0.018772373 0.000022158 -0.023639010 22 1 -0.007500960 -0.000004110 0.000024851 23 1 0.001399648 -0.000006199 0.009532413 ------------------------------------------------------------------- Cartesian Forces: Max 0.023639010 RMS 0.006555014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013100157 RMS 0.003040205 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 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03938 0.04346 0.04367 0.04909 0.04954 Eigenvalues --- 0.05168 0.05229 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08372 Eigenvalues --- 0.08433 0.08737 0.09520 0.10108 0.10364 Eigenvalues --- 0.11510 0.11978 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18921 0.20779 0.23743 0.24154 Eigenvalues --- 0.25430 0.25787 0.27151 0.27714 0.27805 Eigenvalues --- 0.29931 0.32902 0.32902 0.32940 0.32945 Eigenvalues --- 0.33156 0.33156 0.33286 0.33288 0.33740 Eigenvalues --- 0.33788 0.36134 0.36217 0.36217 0.36259 Eigenvalues --- 0.39151 0.39354 0.50949 RFO step: Lambda=-7.82925706D-03 EMin= 3.62590421D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02379966 RMS(Int)= 0.00060588 Iteration 2 RMS(Cart)= 0.00054587 RMS(Int)= 0.00029659 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86819 0.00118 0.00000 0.00197 0.00192 2.87011 R2 2.53602 -0.00448 0.00000 -0.01014 -0.01025 2.52577 R3 2.03743 0.00607 0.00000 0.01641 0.01641 2.05384 R4 2.93605 -0.00189 0.00000 -0.00689 -0.00678 2.92927 R5 2.09224 -0.00865 0.00000 -0.02569 -0.02569 2.06655 R6 2.93032 -0.00015 0.00000 0.00125 0.00118 2.93150 R7 2.86818 0.00118 0.00000 0.00197 0.00193 2.87010 R8 2.93599 -0.00188 0.00000 -0.00686 -0.00675 2.92924 R9 2.09224 -0.00865 0.00000 -0.02569 -0.02569 2.06655 R10 2.93044 -0.00017 0.00000 0.00118 0.00110 2.93155 R11 2.03744 0.00607 0.00000 0.01640 0.01640 2.05384 R12 2.09157 -0.00850 0.00000 -0.02519 -0.02519 2.06637 R13 2.94362 -0.00467 0.00000 -0.01560 -0.01543 2.92819 R14 2.72826 -0.00481 0.00000 -0.01175 -0.01180 2.71646 R15 2.09149 -0.00847 0.00000 -0.02511 -0.02511 2.06638 R16 2.72848 -0.00484 0.00000 -0.01184 -0.01189 2.71659 R17 2.08779 -0.00609 0.00000 -0.01794 -0.01794 2.06985 R18 2.08549 -0.00562 0.00000 -0.01649 -0.01649 2.06900 R19 2.91802 0.00363 0.00000 0.01768 0.01744 2.93546 R20 2.08778 -0.00608 0.00000 -0.01791 -0.01791 2.06987 R21 2.08552 -0.00563 0.00000 -0.01652 -0.01652 2.06901 R22 2.71856 -0.01310 0.00000 -0.03322 -0.03309 2.68547 R23 2.71852 -0.01309 0.00000 -0.03319 -0.03305 2.68546 R24 2.07689 -0.00118 0.00000 -0.00341 -0.00341 2.07348 R25 2.07770 -0.00402 0.00000 -0.01165 -0.01165 2.06606 A1 1.99980 -0.00018 0.00000 -0.00582 -0.00588 1.99392 A2 2.07991 0.00512 0.00000 0.03296 0.03299 2.11290 A3 2.20337 -0.00494 0.00000 -0.02707 -0.02705 2.17632 A4 1.84531 0.00091 0.00000 0.01534 0.01536 1.86067 A5 1.97459 -0.00102 0.00000 -0.01270 -0.01267 1.96192 A6 1.87385 0.00149 0.00000 0.01248 0.01251 1.88636 A7 1.92797 -0.00021 0.00000 -0.01016 -0.01020 1.91777 A8 1.90764 -0.00102 0.00000 -0.00737 -0.00739 1.90025 A9 1.93128 -0.00011 0.00000 0.00328 0.00317 1.93445 A10 1.84552 0.00091 0.00000 0.01529 0.01531 1.86083 A11 1.97454 -0.00101 0.00000 -0.01268 -0.01265 1.96189 A12 1.87385 0.00150 0.00000 0.01248 0.01251 1.88636 A13 1.92803 -0.00021 0.00000 -0.01016 -0.01020 1.91783 A14 1.90739 -0.00102 0.00000 -0.00730 -0.00732 1.90007 A15 1.93130 -0.00011 0.00000 0.00326 0.00314 1.93444 A16 1.99983 -0.00018 0.00000 -0.00583 -0.00589 1.99394 A17 2.20334 -0.00493 0.00000 -0.02706 -0.02704 2.17631 A18 2.07990 0.00512 0.00000 0.03296 0.03298 2.11288 A19 1.95102 -0.00291 0.00000 -0.03702 -0.03842 1.91259 A20 1.91445 0.00028 0.00000 -0.00336 -0.00351 1.91094 A21 1.95120 0.00335 0.00000 0.03586 0.03576 1.98696 A22 1.99151 -0.00099 0.00000 -0.03047 -0.03159 1.95991 A23 1.81455 0.00221 0.00000 0.04218 0.04286 1.85741 A24 1.83632 -0.00156 0.00000 -0.00044 -0.00060 1.83571 A25 1.91450 0.00027 0.00000 -0.00339 -0.00353 1.91097 A26 1.95137 -0.00291 0.00000 -0.03712 -0.03852 1.91284 A27 1.95073 0.00336 0.00000 0.03602 0.03592 1.98666 A28 1.99143 -0.00098 0.00000 -0.03039 -0.03152 1.95991 A29 1.83637 -0.00157 0.00000 -0.00051 -0.00068 1.83569 A30 1.81459 0.00220 0.00000 0.04217 0.04284 1.85744 A31 1.90696 0.00012 0.00000 -0.00074 -0.00067 1.90628 A32 1.91165 -0.00082 0.00000 -0.01317 -0.01313 1.89852 A33 1.91978 -0.00144 0.00000 -0.01041 -0.01043 1.90935 A34 1.85900 -0.00023 0.00000 0.00188 0.00175 1.86075 A35 1.93616 0.00126 0.00000 0.01248 0.01238 1.94854 A36 1.92925 0.00114 0.00000 0.01001 0.00993 1.93918 A37 1.91983 -0.00145 0.00000 -0.01043 -0.01045 1.90938 A38 1.90706 0.00012 0.00000 -0.00076 -0.00070 1.90636 A39 1.91163 -0.00082 0.00000 -0.01317 -0.01313 1.89850 A40 1.93614 0.00126 0.00000 0.01251 0.01241 1.94855 A41 1.92924 0.00114 0.00000 0.01001 0.00993 1.93917 A42 1.85889 -0.00023 0.00000 0.00190 0.00176 1.86065 A43 1.91064 -0.00020 0.00000 -0.00801 -0.00775 1.90288 A44 1.91064 -0.00019 0.00000 -0.00797 -0.00771 1.90293 A45 1.87062 0.00350 0.00000 0.01807 0.01782 1.88844 A46 1.91206 0.00109 0.00000 0.00975 0.00960 1.92166 A47 1.87342 0.00159 0.00000 0.02222 0.02153 1.89494 A48 1.91199 0.00108 0.00000 0.00970 0.00955 1.92154 A49 1.87362 0.00158 0.00000 0.02216 0.02146 1.89508 A50 2.01644 -0.00803 0.00000 -0.07544 -0.07537 1.94106 D1 -1.03121 0.00088 0.00000 0.00304 0.00280 -1.02841 D2 3.13979 0.00112 0.00000 0.01277 0.01266 -3.13073 D3 1.00391 0.00086 0.00000 0.00799 0.00807 1.01199 D4 2.12563 0.00020 0.00000 -0.00155 -0.00177 2.12385 D5 0.01345 0.00044 0.00000 0.00818 0.00808 0.02153 D6 -2.12243 0.00018 0.00000 0.00339 0.00350 -2.11894 D7 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D8 -3.12509 -0.00084 0.00000 -0.00558 -0.00537 -3.13046 D9 3.12505 0.00084 0.00000 0.00559 0.00538 3.13043 D10 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 D11 -1.25008 0.00278 0.00000 0.07030 0.06981 -1.18028 D12 0.97697 -0.00051 0.00000 -0.00059 -0.00044 0.97653 D13 3.00700 -0.00026 0.00000 0.01819 0.01840 3.02541 D14 0.89208 0.00200 0.00000 0.05865 0.05809 0.95017 D15 3.11914 -0.00129 0.00000 -0.01224 -0.01216 3.10698 D16 -1.13402 -0.00104 0.00000 0.00653 0.00669 -1.12733 D17 3.02099 0.00106 0.00000 0.05134 0.05078 3.07177 D18 -1.03514 -0.00224 0.00000 -0.01955 -0.01947 -1.05461 D19 0.99489 -0.00199 0.00000 -0.00078 -0.00062 0.99427 D20 -0.95504 -0.00015 0.00000 -0.00557 -0.00571 -0.96074 D21 -3.08438 -0.00087 0.00000 -0.01394 -0.01397 -3.09836 D22 1.16870 -0.00019 0.00000 -0.00834 -0.00835 1.16035 D23 1.03869 0.00120 0.00000 0.01526 0.01518 1.05387 D24 -1.09066 0.00048 0.00000 0.00690 0.00692 -1.08374 D25 -3.12076 0.00115 0.00000 0.01249 0.01255 -3.10821 D26 -3.11758 0.00019 0.00000 -0.00017 -0.00033 -3.11790 D27 1.03626 -0.00053 0.00000 -0.00854 -0.00859 1.02767 D28 -0.99384 0.00014 0.00000 -0.00294 -0.00296 -0.99680 D29 1.03109 -0.00088 0.00000 -0.00298 -0.00275 1.02834 D30 -2.12578 -0.00020 0.00000 0.00157 0.00179 -2.12398 D31 -3.13972 -0.00112 0.00000 -0.01275 -0.01264 3.13082 D32 -0.01340 -0.00044 0.00000 -0.00820 -0.00810 -0.02150 D33 -1.00385 -0.00086 0.00000 -0.00798 -0.00807 -1.01192 D34 2.12247 -0.00018 0.00000 -0.00343 -0.00353 2.11894 D35 -0.97623 0.00051 0.00000 0.00044 0.00029 -0.97594 D36 1.25102 -0.00278 0.00000 -0.07048 -0.06998 1.18104 D37 -3.00608 0.00027 0.00000 -0.01832 -0.01854 -3.02462 D38 -3.11851 0.00129 0.00000 0.01210 0.01202 -3.10649 D39 -0.89126 -0.00200 0.00000 -0.05881 -0.05825 -0.94951 D40 1.13483 0.00104 0.00000 -0.00666 -0.00681 1.12801 D41 1.03586 0.00224 0.00000 0.01941 0.01933 1.05519 D42 -3.02007 -0.00105 0.00000 -0.05151 -0.05095 -3.07101 D43 -0.99398 0.00199 0.00000 0.00065 0.00049 -0.99349 D44 3.08429 0.00087 0.00000 0.01396 0.01399 3.09829 D45 -1.16871 0.00019 0.00000 0.00836 0.00836 -1.16035 D46 0.95502 0.00015 0.00000 0.00560 0.00574 0.96076 D47 1.09045 -0.00048 0.00000 -0.00685 -0.00687 1.08358 D48 3.12063 -0.00115 0.00000 -0.01245 -0.01250 3.10813 D49 -1.03883 -0.00120 0.00000 -0.01520 -0.01512 -1.05395 D50 -1.03640 0.00053 0.00000 0.00857 0.00862 -1.02777 D51 0.99379 -0.00014 0.00000 0.00297 0.00299 0.99678 D52 3.11752 -0.00019 0.00000 0.00022 0.00037 3.11789 D53 -0.00050 0.00000 0.00000 0.00010 0.00010 -0.00039 D54 -2.20521 0.00444 0.00000 0.07613 0.07580 -2.12940 D55 2.10033 0.00322 0.00000 0.04071 0.04055 2.14088 D56 2.20377 -0.00444 0.00000 -0.07582 -0.07549 2.12828 D57 -0.00094 0.00000 0.00000 0.00021 0.00021 -0.00073 D58 -1.97859 -0.00122 0.00000 -0.03521 -0.03504 -2.01363 D59 -2.10182 -0.00321 0.00000 -0.04037 -0.04021 -2.14203 D60 1.97666 0.00123 0.00000 0.03566 0.03549 2.01215 D61 -0.00099 0.00001 0.00000 0.00024 0.00024 -0.00075 D62 -1.87965 -0.00145 0.00000 -0.01836 -0.01843 -1.89808 D63 2.29601 -0.00107 0.00000 -0.01875 -0.01958 2.27644 D64 0.19727 -0.00028 0.00000 -0.00357 -0.00344 0.19383 D65 1.88113 0.00144 0.00000 0.01797 0.01804 1.89917 D66 -0.19563 0.00027 0.00000 0.00317 0.00304 -0.19259 D67 -2.29433 0.00106 0.00000 0.01830 0.01913 -2.27520 D68 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D69 2.11198 0.00002 0.00000 0.00027 0.00020 2.11218 D70 -2.11321 0.00124 0.00000 0.01678 0.01682 -2.09639 D71 -2.11184 -0.00002 0.00000 -0.00034 -0.00026 -2.11210 D72 0.00014 0.00000 0.00000 -0.00004 -0.00004 0.00010 D73 2.05814 0.00122 0.00000 0.01647 0.01658 2.07472 D74 2.11320 -0.00124 0.00000 -0.01681 -0.01685 2.09635 D75 -2.05800 -0.00122 0.00000 -0.01652 -0.01663 -2.07463 D76 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D77 -0.32324 -0.00047 0.00000 0.00162 0.00144 -0.32180 D78 1.74989 0.00344 0.00000 0.02894 0.02906 1.77895 D79 -2.33135 -0.00478 0.00000 -0.04365 -0.04409 -2.37544 D80 0.32254 0.00047 0.00000 -0.00144 -0.00126 0.32129 D81 -1.75063 -0.00343 0.00000 -0.02879 -0.02891 -1.77954 D82 2.33053 0.00479 0.00000 0.04387 0.04431 2.37484 Item Value Threshold Converged? Maximum Force 0.013100 0.000450 NO RMS Force 0.003040 0.000300 NO Maximum Displacement 0.132976 0.001800 NO RMS Displacement 0.023841 0.001200 NO Predicted change in Energy=-4.217431D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.466733 1.777460 -0.006217 2 6 0 -4.695012 2.400325 0.634182 3 6 0 -4.694513 -0.183546 0.632023 4 6 0 -3.466500 0.440878 -0.007361 5 1 0 -2.669799 2.396569 -0.409741 6 1 0 -2.669334 -0.177250 -0.411932 7 6 0 -5.920255 1.883585 -0.162423 8 1 0 -5.901668 2.299072 -1.173718 9 6 0 -5.920131 0.334055 -0.163419 10 1 0 -5.902216 -0.080123 -1.175265 11 1 0 -4.668301 -1.276473 0.605252 12 1 0 -4.669269 3.493308 0.609224 13 6 0 -4.790899 0.330465 2.092523 14 1 0 -5.695999 -0.074082 2.558200 15 1 0 -3.942895 -0.064097 2.661683 16 6 0 -4.791219 1.883845 2.093793 17 1 0 -5.696443 2.287273 2.560224 18 1 0 -3.943380 2.277812 2.663618 19 8 0 -7.184960 2.259492 0.408180 20 8 0 -7.184416 -0.042780 0.407679 21 6 0 -7.800731 1.108086 0.969060 22 1 0 -7.677453 1.107799 2.059353 23 1 0 -8.857944 1.107984 0.690446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518796 0.000000 3 C 2.400070 2.583872 0.000000 4 C 1.336582 2.400052 1.518793 0.000000 5 H 1.086845 2.278438 3.441182 2.149737 0.000000 6 H 2.149730 3.441165 2.278427 1.086846 2.573820 7 C 2.460779 1.550103 2.531129 2.850677 3.299967 8 H 2.750281 2.175953 3.298683 3.277699 3.322370 9 C 2.850840 2.531118 1.550089 2.460908 3.857369 10 H 3.278547 3.299100 2.176128 2.751028 4.143496 11 H 3.338288 3.677009 1.093569 2.183784 4.302959 12 H 2.183803 1.093571 3.677012 3.338287 2.497801 13 C 2.872615 2.533826 1.551308 2.485102 3.876748 14 H 3.869634 3.290366 2.173733 3.437725 4.906188 15 H 3.276546 3.278691 2.167653 2.757852 4.136339 16 C 2.485080 1.551281 2.533817 2.872609 3.321294 17 H 3.437751 2.173771 3.290405 3.869665 4.241841 18 H 2.757818 2.167619 3.278698 3.276564 3.328911 19 O 3.772174 2.504147 3.495836 4.160165 4.590694 20 O 4.160018 3.495311 2.503949 3.772146 5.196188 21 C 4.492523 3.380461 3.380901 4.492674 5.466969 22 H 4.737635 3.549182 3.550038 4.737954 5.730092 23 H 5.477107 4.359280 4.359544 5.477192 6.415919 6 7 8 9 10 6 H 0.000000 7 C 3.857172 0.000000 8 H 4.142519 1.093478 0.000000 9 C 3.300132 1.549531 2.209601 0.000000 10 H 3.323197 2.209598 2.379196 1.093479 0.000000 11 H 2.497764 3.484635 4.179766 2.179847 2.474680 12 H 4.302964 2.179819 2.474649 3.484611 4.180188 13 C 3.321311 2.961824 3.972096 2.522786 3.475923 14 H 4.241819 3.359247 4.427343 2.761163 3.739160 15 H 3.328944 3.959670 4.912398 3.471194 4.308290 16 C 3.876747 2.522941 3.475937 2.961637 3.972181 17 H 4.906217 2.761496 3.739596 3.359066 4.427277 18 H 4.136367 3.471304 4.308189 3.959530 4.912629 19 O 5.196265 1.437489 2.037353 2.373569 3.102665 20 O 4.590840 2.373606 3.103310 1.437559 2.037435 21 C 5.467217 2.327626 3.101030 2.327722 3.100698 22 H 5.730606 2.936984 3.876247 2.937274 3.876258 23 H 6.416070 3.155782 3.692339 3.155757 3.691721 11 12 13 14 15 11 H 0.000000 12 H 4.769783 0.000000 13 C 2.193001 3.495504 0.000000 14 H 2.513148 4.192727 1.095317 0.000000 15 H 2.494990 4.170772 1.094867 1.756184 0.000000 16 C 3.495493 2.192987 1.553380 2.206304 2.199234 17 H 4.192764 2.513167 2.206320 2.361355 2.934989 18 H 4.170770 2.494971 2.199227 2.934995 2.341910 19 O 4.344590 2.809168 3.505665 3.505019 4.581302 20 O 2.809247 4.344020 2.950752 2.615551 3.948221 21 C 3.953554 3.952824 3.305442 2.890118 4.372857 22 H 4.105381 4.103986 2.989572 2.360476 3.960184 23 H 4.821411 4.820930 4.371637 3.857938 5.423768 16 17 18 19 20 16 C 0.000000 17 H 1.095327 0.000000 18 H 1.094871 1.756135 0.000000 19 O 2.951677 2.616820 3.949073 0.000000 20 O 3.504605 3.503806 4.580254 2.302272 0.000000 21 C 3.305145 2.889690 4.372521 1.421090 1.421086 22 H 2.988943 2.359328 3.959466 2.072515 2.072425 23 H 4.371452 3.857704 5.423546 2.050493 2.050588 21 22 23 21 C 0.000000 22 H 1.097240 0.000000 23 H 1.093310 1.807613 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027491 0.669113 -0.667890 2 6 0 0.799220 1.291993 -0.027491 3 6 0 0.799686 -1.291878 -0.029650 4 6 0 2.027707 -0.667469 -0.669034 5 1 0 2.824433 1.288212 -1.071414 6 1 0 2.824865 -1.285607 -1.073605 7 6 0 -0.426030 0.775268 -0.824095 8 1 0 -0.407437 1.190755 -1.835391 9 6 0 -0.425925 -0.774262 -0.825092 10 1 0 -0.408016 -1.188440 -1.836938 11 1 0 0.825885 -2.384805 -0.056421 12 1 0 0.824976 2.384976 -0.052449 13 6 0 0.703307 -0.777866 1.430850 14 1 0 -0.201798 -1.182402 1.896527 15 1 0 1.551306 -1.172438 2.000010 16 6 0 0.703006 0.775514 1.432120 17 1 0 -0.202213 1.178953 1.898551 18 1 0 1.550850 1.169471 2.001945 19 8 0 -1.690731 1.151191 -0.253493 20 8 0 -1.690215 -1.151081 -0.253994 21 6 0 -2.306515 -0.000208 0.307387 22 1 0 -2.183237 -0.000496 1.397680 23 1 0 -3.363729 -0.000296 0.028773 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131400 1.1749897 1.0761135 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 675.8621108852 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: "H:\Y3T1\Computational - Transition State\Exercise 2\exo_Pdt_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000143 0.000010 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) = -500.584501828 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 -0.002344637 0.003889163 0.000520384 2 6 0.000859615 0.000378461 -0.001060728 3 6 0.000861806 -0.000369220 -0.001052611 4 6 -0.002342469 -0.003890232 0.000508253 5 1 0.000595111 -0.000885205 -0.000156517 6 1 0.000594558 0.000885312 -0.000154686 7 6 -0.004579289 0.002750028 0.001397332 8 1 0.000658109 -0.000466959 -0.000634729 9 6 -0.004606516 -0.002755363 0.001418862 10 1 0.000670086 0.000462514 -0.000633284 11 1 -0.000151943 -0.000325251 0.000210178 12 1 -0.000149194 0.000324264 0.000210319 13 6 0.000469627 -0.000845559 0.001466306 14 1 -0.000182688 0.000445690 -0.000573389 15 1 0.000097614 0.000525424 0.000122099 16 6 0.000467433 0.000842563 0.001481868 17 1 -0.000183290 -0.000446042 -0.000579248 18 1 0.000097731 -0.000526195 0.000120211 19 8 0.002385653 -0.005034378 0.000452141 20 8 0.002389583 0.005035164 0.000419764 21 6 0.008418651 0.000008379 -0.007959326 22 1 -0.001887960 0.000002065 0.002517299 23 1 -0.002137593 -0.000004622 0.001959505 ------------------------------------------------------------------- Cartesian Forces: Max 0.008418651 RMS 0.002202827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005108292 RMS 0.000930888 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 8.6703D-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 0.01136 0.01261 0.01606 Eigenvalues --- 0.01845 0.01948 0.02880 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04916 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07473 0.07643 0.07770 0.07806 0.08188 Eigenvalues --- 0.08429 0.08831 0.09162 0.10046 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15547 0.15994 Eigenvalues --- 0.16328 0.19021 0.20792 0.23697 0.24196 Eigenvalues --- 0.25246 0.25776 0.27148 0.27762 0.27792 Eigenvalues --- 0.29953 0.32051 0.32902 0.32923 0.32942 Eigenvalues --- 0.33107 0.33156 0.33249 0.33287 0.33745 Eigenvalues --- 0.34371 0.35003 0.36131 0.36217 0.36267 Eigenvalues --- 0.39355 0.39456 0.51665 RFO step: Lambda=-5.91911652D-04 EMin= 3.65440838D-03 Quartic linear search produced a step of 0.10654. Iteration 1 RMS(Cart)= 0.00891149 RMS(Int)= 0.00008998 Iteration 2 RMS(Cart)= 0.00007404 RMS(Int)= 0.00004025 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87011 -0.00171 0.00020 -0.00628 -0.00607 2.86403 R2 2.52577 0.00265 -0.00109 0.00542 0.00432 2.53010 R3 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R4 2.92927 -0.00012 -0.00072 0.00001 -0.00070 2.92857 R5 2.06655 0.00032 -0.00274 0.00187 -0.00087 2.06568 R6 2.93150 0.00116 0.00013 0.00438 0.00449 2.93599 R7 2.87010 -0.00171 0.00021 -0.00628 -0.00608 2.86402 R8 2.92924 -0.00012 -0.00072 0.00001 -0.00070 2.92855 R9 2.06655 0.00032 -0.00274 0.00187 -0.00086 2.06568 R10 2.93155 0.00116 0.00012 0.00437 0.00447 2.93602 R11 2.05384 -0.00001 0.00175 -0.00054 0.00120 2.05505 R12 2.06637 0.00042 -0.00268 0.00221 -0.00048 2.06590 R13 2.92819 0.00057 -0.00164 0.00638 0.00473 2.93292 R14 2.71646 -0.00509 -0.00126 -0.01353 -0.01480 2.70166 R15 2.06638 0.00042 -0.00268 0.00221 -0.00047 2.06591 R16 2.71659 -0.00511 -0.00127 -0.01359 -0.01487 2.70172 R17 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06765 R18 2.06900 -0.00005 -0.00176 0.00035 -0.00140 2.06759 R19 2.93546 0.00055 0.00186 0.00089 0.00271 2.93818 R20 2.06987 -0.00026 -0.00191 -0.00030 -0.00221 2.06766 R21 2.06901 -0.00005 -0.00176 0.00035 -0.00141 2.06760 R22 2.68547 -0.00402 -0.00353 -0.01165 -0.01513 2.67034 R23 2.68546 -0.00402 -0.00352 -0.01163 -0.01511 2.67035 R24 2.07348 0.00229 -0.00036 0.00759 0.00723 2.08071 R25 2.06606 0.00157 -0.00124 0.00550 0.00426 2.07032 A1 1.99392 0.00013 -0.00063 0.00298 0.00234 1.99626 A2 2.11290 0.00103 0.00351 0.00500 0.00851 2.12141 A3 2.17632 -0.00117 -0.00288 -0.00804 -0.01093 2.16539 A4 1.86067 -0.00064 0.00164 -0.00652 -0.00489 1.85578 A5 1.96192 0.00033 -0.00135 0.00453 0.00318 1.96510 A6 1.88636 0.00004 0.00133 -0.00063 0.00070 1.88705 A7 1.91777 0.00023 -0.00109 0.00236 0.00127 1.91905 A8 1.90025 0.00007 -0.00079 0.00000 -0.00078 1.89947 A9 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93467 A10 1.86083 -0.00064 0.00163 -0.00659 -0.00497 1.85586 A11 1.96189 0.00033 -0.00135 0.00454 0.00320 1.96509 A12 1.88636 0.00004 0.00133 -0.00064 0.00070 1.88705 A13 1.91783 0.00023 -0.00109 0.00233 0.00125 1.91908 A14 1.90007 0.00007 -0.00078 0.00009 -0.00069 1.89938 A15 1.93444 -0.00006 0.00034 -0.00009 0.00022 1.93466 A16 1.99394 0.00013 -0.00063 0.00296 0.00233 1.99627 A17 2.17631 -0.00117 -0.00288 -0.00803 -0.01092 2.16539 A18 2.11288 0.00103 0.00351 0.00501 0.00852 2.12140 A19 1.91259 0.00002 -0.00409 0.00250 -0.00176 1.91084 A20 1.91094 0.00027 -0.00037 0.00171 0.00132 1.91227 A21 1.98696 -0.00028 0.00381 -0.00722 -0.00341 1.98355 A22 1.95991 -0.00020 -0.00337 -0.00298 -0.00646 1.95345 A23 1.85741 0.00069 0.00457 0.00821 0.01286 1.87027 A24 1.83571 -0.00052 -0.00006 -0.00253 -0.00263 1.83308 A25 1.91097 0.00026 -0.00038 0.00170 0.00131 1.91228 A26 1.91284 0.00002 -0.00410 0.00239 -0.00188 1.91097 A27 1.98666 -0.00028 0.00383 -0.00713 -0.00331 1.98335 A28 1.95991 -0.00020 -0.00336 -0.00299 -0.00645 1.95345 A29 1.83569 -0.00052 -0.00007 -0.00249 -0.00261 1.83309 A30 1.85744 0.00069 0.00456 0.00821 0.01286 1.87030 A31 1.90628 -0.00025 -0.00007 -0.00452 -0.00460 1.90169 A32 1.89852 0.00036 -0.00140 0.00607 0.00468 1.90319 A33 1.90935 0.00012 -0.00111 0.00218 0.00107 1.91042 A34 1.86075 0.00028 0.00019 0.00473 0.00490 1.86565 A35 1.94854 -0.00018 0.00132 -0.00536 -0.00406 1.94448 A36 1.93918 -0.00030 0.00106 -0.00285 -0.00181 1.93737 A37 1.90938 0.00011 -0.00111 0.00216 0.00104 1.91043 A38 1.90636 -0.00025 -0.00007 -0.00456 -0.00464 1.90172 A39 1.89850 0.00036 -0.00140 0.00609 0.00469 1.90319 A40 1.94855 -0.00018 0.00132 -0.00537 -0.00407 1.94449 A41 1.93917 -0.00030 0.00106 -0.00283 -0.00179 1.93738 A42 1.86065 0.00028 0.00019 0.00476 0.00494 1.86559 A43 1.90288 -0.00003 -0.00083 -0.00117 -0.00196 1.90092 A44 1.90293 -0.00003 -0.00082 -0.00121 -0.00199 1.90094 A45 1.88844 0.00106 0.00190 0.00315 0.00498 1.89342 A46 1.92166 0.00034 0.00102 0.00506 0.00603 1.92769 A47 1.89494 0.00031 0.00229 0.00484 0.00699 1.90193 A48 1.92154 0.00034 0.00102 0.00510 0.00606 1.92761 A49 1.89508 0.00030 0.00229 0.00479 0.00694 1.90202 A50 1.94106 -0.00226 -0.00803 -0.02230 -0.03031 1.91075 D1 -1.02841 -0.00004 0.00030 -0.00062 -0.00036 -1.02877 D2 -3.13073 -0.00010 0.00135 -0.00192 -0.00059 -3.13132 D3 1.01199 -0.00027 0.00086 -0.00431 -0.00344 1.00854 D4 2.12385 0.00013 -0.00019 0.00555 0.00535 2.12920 D5 0.02153 0.00006 0.00086 0.00425 0.00512 0.02665 D6 -2.11894 -0.00011 0.00037 0.00186 0.00227 -2.11667 D7 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D8 -3.13046 0.00015 -0.00057 0.00633 0.00574 -3.12472 D9 3.13043 -0.00015 0.00057 -0.00631 -0.00571 3.12471 D10 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D11 -1.18028 0.00014 0.00744 0.00028 0.00767 -1.17261 D12 0.97653 0.00008 -0.00005 -0.00066 -0.00068 0.97585 D13 3.02541 -0.00057 0.00196 -0.00721 -0.00524 3.02017 D14 0.95017 0.00028 0.00619 0.00312 0.00925 0.95942 D15 3.10698 0.00023 -0.00130 0.00218 0.00090 3.10788 D16 -1.12733 -0.00042 0.00071 -0.00437 -0.00365 -1.13099 D17 3.07177 0.00039 0.00541 0.00448 0.00982 3.08159 D18 -1.05461 0.00034 -0.00207 0.00354 0.00147 -1.05314 D19 0.99427 -0.00031 -0.00007 -0.00302 -0.00308 0.99118 D20 -0.96074 0.00027 -0.00061 0.00466 0.00404 -0.95670 D21 -3.09836 0.00058 -0.00149 0.01285 0.01135 -3.08700 D22 1.16035 0.00019 -0.00089 0.00630 0.00542 1.16577 D23 1.05387 -0.00043 0.00162 -0.00337 -0.00176 1.05211 D24 -1.08374 -0.00012 0.00074 0.00481 0.00555 -1.07819 D25 -3.10821 -0.00051 0.00134 -0.00173 -0.00039 -3.10860 D26 -3.11790 -0.00014 -0.00003 -0.00051 -0.00056 -3.11846 D27 1.02767 0.00018 -0.00092 0.00768 0.00676 1.03443 D28 -0.99680 -0.00022 -0.00032 0.00113 0.00082 -0.99598 D29 1.02834 0.00004 -0.00029 0.00066 0.00041 1.02875 D30 -2.12398 -0.00012 0.00019 -0.00549 -0.00529 -2.12927 D31 3.13082 0.00010 -0.00135 0.00189 0.00056 3.13139 D32 -0.02150 -0.00006 -0.00086 -0.00426 -0.00513 -0.02663 D33 -1.01192 0.00027 -0.00086 0.00429 0.00342 -1.00850 D34 2.11894 0.00011 -0.00038 -0.00186 -0.00227 2.11667 D35 -0.97594 -0.00008 0.00003 0.00037 0.00038 -0.97556 D36 1.18104 -0.00014 -0.00746 -0.00065 -0.00805 1.17299 D37 -3.02462 0.00057 -0.00198 0.00683 0.00484 -3.01978 D38 -3.10649 -0.00023 0.00128 -0.00242 -0.00116 -3.10765 D39 -0.94951 -0.00028 -0.00621 -0.00345 -0.00959 -0.95910 D40 1.12801 0.00042 -0.00073 0.00404 0.00331 1.13132 D41 1.05519 -0.00034 0.00206 -0.00382 -0.00177 1.05342 D42 -3.07101 -0.00039 -0.00543 -0.00485 -0.01020 -3.08121 D43 -0.99349 0.00031 0.00005 0.00264 0.00269 -0.99080 D44 3.09829 -0.00058 0.00149 -0.01280 -0.01131 3.08698 D45 -1.16035 -0.00019 0.00089 -0.00629 -0.00540 -1.16575 D46 0.96076 -0.00027 0.00061 -0.00467 -0.00405 0.95671 D47 1.08358 0.00012 -0.00073 -0.00473 -0.00546 1.07812 D48 3.10813 0.00051 -0.00133 0.00178 0.00045 3.10858 D49 -1.05395 0.00043 -0.00161 0.00340 0.00180 -1.05215 D50 -1.02777 -0.00018 0.00092 -0.00763 -0.00670 -1.03447 D51 0.99678 0.00022 0.00032 -0.00111 -0.00079 0.99599 D52 3.11789 0.00014 0.00004 0.00051 0.00056 3.11845 D53 -0.00039 0.00000 0.00001 0.00019 0.00020 -0.00020 D54 -2.12940 -0.00008 0.00808 -0.00205 0.00599 -2.12341 D55 2.14088 -0.00049 0.00432 -0.00888 -0.00458 2.13630 D56 2.12828 0.00008 -0.00804 0.00257 -0.00543 2.12285 D57 -0.00073 0.00000 0.00002 0.00034 0.00036 -0.00037 D58 -2.01363 -0.00041 -0.00373 -0.00650 -0.01021 -2.02384 D59 -2.14203 0.00050 -0.00428 0.00938 0.00511 -2.13691 D60 2.01215 0.00042 0.00378 0.00714 0.01090 2.02306 D61 -0.00075 0.00000 0.00003 0.00031 0.00034 -0.00041 D62 -1.89808 0.00015 -0.00196 0.00990 0.00790 -1.89018 D63 2.27644 -0.00018 -0.00209 0.00549 0.00329 2.27972 D64 0.19383 -0.00003 -0.00037 0.00623 0.00586 0.19969 D65 1.89917 -0.00016 0.00192 -0.01035 -0.00839 1.89077 D66 -0.19259 0.00002 0.00032 -0.00675 -0.00642 -0.19901 D67 -2.27520 0.00017 0.00204 -0.00602 -0.00386 -2.27906 D68 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D69 2.11218 -0.00036 0.00002 -0.00775 -0.00773 2.10444 D70 -2.09639 -0.00033 0.00179 -0.00717 -0.00537 -2.10177 D71 -2.11210 0.00036 -0.00003 0.00771 0.00768 -2.10442 D72 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00004 D73 2.07472 0.00003 0.00177 0.00052 0.00230 2.07701 D74 2.09635 0.00033 -0.00180 0.00718 0.00538 2.10173 D75 -2.07463 -0.00003 -0.00177 -0.00058 -0.00237 -2.07700 D76 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D77 -0.32180 -0.00025 0.00015 -0.01190 -0.01179 -0.33359 D78 1.77895 0.00102 0.00310 -0.00071 0.00242 1.78137 D79 -2.37544 -0.00136 -0.00470 -0.02198 -0.02677 -2.40221 D80 0.32129 0.00025 -0.00013 0.01211 0.01202 0.33330 D81 -1.77954 -0.00102 -0.00308 0.00095 -0.00217 -1.78171 D82 2.37484 0.00137 0.00472 0.02222 0.02703 2.40187 Item Value Threshold Converged? Maximum Force 0.005108 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.059289 0.001800 NO RMS Displacement 0.008926 0.001200 NO Predicted change in Energy=-3.410893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.474559 1.778549 -0.007258 2 6 0 -4.697989 2.403400 0.632872 3 6 0 -4.697598 -0.186570 0.630785 4 6 0 -3.474372 0.439681 -0.008354 5 1 0 -2.669414 2.388172 -0.410645 6 1 0 -2.669046 -0.169055 -0.412719 7 6 0 -5.920537 1.884887 -0.165999 8 1 0 -5.893887 2.293806 -1.179516 9 6 0 -5.920388 0.332853 -0.167101 10 1 0 -5.894035 -0.074624 -1.181212 11 1 0 -4.672039 -1.279078 0.604983 12 1 0 -4.672786 3.495957 0.608808 13 6 0 -4.796781 0.329822 2.092773 14 1 0 -5.706789 -0.070101 2.550064 15 1 0 -3.952916 -0.062657 2.668062 16 6 0 -4.797028 1.884637 2.094013 17 1 0 -5.707148 2.283553 2.551978 18 1 0 -3.953301 2.276472 2.669947 19 8 0 -7.177754 2.255049 0.405229 20 8 0 -7.177322 -0.038380 0.404134 21 6 0 -7.780108 1.107955 0.969274 22 1 0 -7.656914 1.107401 2.063426 23 1 0 -8.847360 1.107927 0.721820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515581 0.000000 3 C 2.400961 2.589970 0.000000 4 C 1.338869 2.400959 1.515576 0.000000 5 H 1.087483 2.281288 3.439099 2.146255 0.000000 6 H 2.146255 3.439098 2.281278 1.087483 2.557228 7 C 2.453429 1.549734 2.534043 2.845557 3.298931 8 H 2.737302 2.174151 3.295536 3.265494 3.316217 9 C 2.845639 2.534044 1.549721 2.453489 3.853892 10 H 3.265928 3.295759 2.174241 2.737677 4.130051 11 H 3.340341 3.682674 1.093112 2.182824 4.300085 12 H 2.182837 1.093113 3.682676 3.340346 2.505988 13 C 2.873536 2.537872 1.553675 2.485069 3.876802 14 H 3.865262 3.288086 2.171558 3.433521 4.902504 15 H 3.282713 3.283073 2.172649 2.764878 4.139127 16 C 2.485059 1.553659 2.537877 2.873546 3.324695 17 H 3.433536 2.171574 3.288112 3.865288 4.244515 18 H 2.764877 2.172635 3.283098 3.282753 3.339294 19 O 3.756441 2.494606 3.487628 4.145075 4.583503 20 O 4.144988 3.487363 2.494466 3.756398 5.183942 21 C 4.465542 3.360179 3.360393 4.465614 5.446313 22 H 4.714898 3.532893 3.533323 4.715059 5.712841 23 H 5.463357 4.347808 4.347934 5.463397 6.410033 6 7 8 9 10 6 H 0.000000 7 C 3.853795 0.000000 8 H 4.129559 1.093225 0.000000 9 C 3.299009 1.552034 2.207039 0.000000 10 H 3.316633 2.207044 2.368431 1.093231 0.000000 11 H 2.505963 3.487668 4.176463 2.180094 2.476787 12 H 4.300094 2.180082 2.476764 3.487660 4.176682 13 C 3.324699 2.963630 3.970988 2.523792 3.476567 14 H 4.244497 3.353306 4.419595 2.755173 3.735973 15 H 3.339290 3.961864 4.911633 3.473546 4.311032 16 C 3.876811 2.523872 3.476566 2.963546 3.971049 17 H 4.902528 2.755335 3.736178 3.353221 4.419574 18 H 4.139172 3.473607 4.310978 3.961808 4.911774 19 O 5.183991 1.429656 2.039909 2.367144 3.097113 20 O 4.583544 2.367174 3.097457 1.429688 2.039966 21 C 5.446431 2.313109 3.095379 2.313156 3.095215 22 H 5.713096 2.930840 3.877175 2.930989 3.877190 23 H 6.410103 3.155659 3.707343 3.155644 3.707032 11 12 13 14 15 11 H 0.000000 12 H 4.775036 0.000000 13 C 2.194911 3.498848 0.000000 14 H 2.513099 4.189798 1.094152 0.000000 15 H 2.500622 4.174024 1.094124 1.757854 0.000000 16 C 3.498846 2.194908 1.554815 2.203780 2.198638 17 H 4.189818 2.513113 2.203792 2.353654 2.931809 18 H 4.174038 2.500619 2.198644 2.931808 2.339130 19 O 4.336884 2.802884 3.496189 3.488607 4.570750 20 O 2.802876 4.336603 2.941776 2.601632 3.939893 21 C 3.935826 3.935472 3.281460 2.861007 4.347828 22 H 4.090454 4.089759 2.964094 2.329446 3.931186 23 H 4.810898 4.810668 4.346509 3.820132 5.395712 16 17 18 19 20 16 C 0.000000 17 H 1.094159 0.000000 18 H 1.094125 1.757824 0.000000 19 O 2.942287 2.602312 3.940368 0.000000 20 O 3.495638 3.487981 4.570203 2.293429 0.000000 21 C 3.281316 2.860794 4.347663 1.413083 1.413088 22 H 2.963778 2.328863 3.930820 2.072754 2.072697 23 H 4.346421 3.820013 5.395600 2.050294 2.050358 21 22 23 21 C 0.000000 22 H 1.101065 0.000000 23 H 1.095564 1.793618 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020021 0.669796 -0.665795 2 6 0 0.795933 1.295015 -0.027285 3 6 0 0.796161 -1.294955 -0.028197 4 6 0 2.020124 -0.669072 -0.666283 5 1 0 2.825645 1.279185 -1.068579 6 1 0 2.825852 -1.278043 -1.069493 7 6 0 -0.425775 0.776216 -0.827255 8 1 0 -0.397993 1.184674 -1.840927 9 6 0 -0.425724 -0.775818 -0.827652 10 1 0 -0.398290 -1.183757 -1.841549 11 1 0 0.821679 -2.387477 -0.053474 12 1 0 0.821232 2.387559 -0.051817 13 6 0 0.695415 -0.777894 1.433448 14 1 0 -0.215117 -1.177552 1.889926 15 1 0 1.538627 -1.170165 2.009836 16 6 0 0.695266 0.776921 1.433982 17 1 0 -0.215329 1.176102 1.890773 18 1 0 1.538388 1.168965 2.010659 19 8 0 -1.683591 1.146718 -0.257568 20 8 0 -1.683305 -1.146712 -0.257621 21 6 0 -2.286634 -0.000082 0.306340 22 1 0 -2.164635 -0.000147 1.400625 23 1 0 -3.353615 -0.000155 0.057721 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115580 1.1830230 1.0837423 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 677.1218754619 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: "H:\Y3T1\Computational - Transition State\Exercise 2\exo_Pdt_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000215 0.000713 0.000026 Ang= 0.09 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) = -500.584850575 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 0.000020822 0.001073184 0.000237088 2 6 0.001118428 -0.000593268 -0.000414179 3 6 0.001121671 0.000597445 -0.000408278 4 6 0.000022334 -0.001072450 0.000234359 5 1 -0.000187359 -0.000436158 0.000044781 6 1 -0.000187331 0.000436486 0.000045022 7 6 -0.000805247 0.001258770 0.000966375 8 1 -0.000137097 0.000281440 -0.000623475 9 6 -0.000817192 -0.001265668 0.000977839 10 1 -0.000132090 -0.000282160 -0.000620345 11 1 -0.000151250 -0.000604692 0.000171619 12 1 -0.000149663 0.000603828 0.000172758 13 6 0.000143803 0.000263250 -0.000118919 14 1 -0.000334298 -0.000115470 0.000195529 15 1 0.000316174 0.000006747 0.000060667 16 6 0.000139856 -0.000262002 -0.000112451 17 1 -0.000333635 0.000113323 0.000192453 18 1 0.000317243 -0.000007982 0.000059823 19 8 0.000555258 -0.001246671 -0.000645982 20 8 0.000553359 0.001251983 -0.000665374 21 6 -0.000276384 0.000000564 -0.000578616 22 1 0.000036818 0.000002278 0.000820197 23 1 -0.000834219 -0.000002777 0.000009107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265668 RMS 0.000561264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836004 RMS 0.000281567 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= 8.48D-02 DXNew= 8.4853D-01 2.5448D-01 Trust test= 1.02D+00 RLast= 8.48D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01279 0.01609 Eigenvalues --- 0.01831 0.01969 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04971 Eigenvalues --- 0.05200 0.05205 0.05544 0.06555 0.06885 Eigenvalues --- 0.07449 0.07644 0.07760 0.07799 0.08197 Eigenvalues --- 0.08455 0.08767 0.08870 0.10195 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14967 0.15985 Eigenvalues --- 0.16309 0.19024 0.20788 0.23674 0.24190 Eigenvalues --- 0.25477 0.25786 0.27275 0.27768 0.27804 Eigenvalues --- 0.30066 0.32623 0.32902 0.32939 0.32943 Eigenvalues --- 0.33110 0.33156 0.33253 0.33287 0.33741 Eigenvalues --- 0.34292 0.35732 0.36095 0.36217 0.36763 Eigenvalues --- 0.38176 0.39336 0.51238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.63254278D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02931 -0.02931 Iteration 1 RMS(Cart)= 0.00481667 RMS(Int)= 0.00000765 Iteration 2 RMS(Cart)= 0.00001018 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 2.86403 -0.00030 -0.00018 -0.00112 -0.00130 2.86274 R2 2.53010 0.00053 0.00013 0.00128 0.00140 2.53150 R3 2.05505 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R4 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R5 2.06568 0.00060 -0.00003 0.00159 0.00156 2.06725 R6 2.93599 0.00016 0.00013 0.00073 0.00086 2.93685 R7 2.86402 -0.00029 -0.00018 -0.00111 -0.00129 2.86273 R8 2.92855 0.00083 -0.00002 0.00297 0.00295 2.93150 R9 2.06568 0.00060 -0.00003 0.00159 0.00157 2.06725 R10 2.93602 0.00016 0.00013 0.00072 0.00085 2.93687 R11 2.05505 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R12 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06775 R13 2.93292 0.00082 0.00014 0.00305 0.00319 2.93611 R14 2.70166 -0.00041 -0.00043 -0.00191 -0.00234 2.69932 R15 2.06591 0.00068 -0.00001 0.00186 0.00185 2.06776 R16 2.70172 -0.00042 -0.00044 -0.00194 -0.00237 2.69934 R17 2.06765 0.00040 -0.00006 0.00098 0.00092 2.06856 R18 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R19 2.93818 -0.00005 0.00008 -0.00017 -0.00009 2.93808 R20 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06857 R21 2.06760 0.00027 -0.00004 0.00063 0.00059 2.06818 R22 2.67034 -0.00015 -0.00044 -0.00137 -0.00181 2.66853 R23 2.67035 -0.00014 -0.00044 -0.00137 -0.00181 2.66854 R24 2.08071 0.00082 0.00021 0.00280 0.00301 2.08372 R25 2.07032 0.00081 0.00012 0.00256 0.00269 2.07300 A1 1.99626 0.00005 0.00007 0.00038 0.00045 1.99671 A2 2.12141 0.00024 0.00025 0.00224 0.00249 2.12389 A3 2.16539 -0.00029 -0.00032 -0.00260 -0.00292 2.16248 A4 1.85578 0.00005 -0.00014 0.00013 -0.00001 1.85576 A5 1.96510 0.00014 0.00009 0.00201 0.00210 1.96720 A6 1.88705 -0.00025 0.00002 -0.00166 -0.00164 1.88541 A7 1.91905 -0.00010 0.00004 -0.00032 -0.00028 1.91876 A8 1.89947 0.00021 -0.00002 0.00135 0.00132 1.90079 A9 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93324 A10 1.85586 0.00005 -0.00015 0.00009 -0.00006 1.85580 A11 1.96509 0.00014 0.00009 0.00202 0.00211 1.96720 A12 1.88705 -0.00025 0.00002 -0.00166 -0.00164 1.88541 A13 1.91908 -0.00010 0.00004 -0.00033 -0.00030 1.91878 A14 1.89938 0.00021 -0.00002 0.00139 0.00137 1.90075 A15 1.93466 -0.00004 0.00001 -0.00144 -0.00143 1.93323 A16 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A17 2.16539 -0.00029 -0.00032 -0.00260 -0.00292 2.16248 A18 2.12140 0.00024 0.00025 0.00224 0.00249 2.12389 A19 1.91084 -0.00011 -0.00005 -0.00087 -0.00093 1.90991 A20 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91181 A21 1.98355 0.00070 -0.00010 0.00570 0.00560 1.98914 A22 1.95345 0.00017 -0.00019 -0.00115 -0.00134 1.95211 A23 1.87027 -0.00019 0.00038 -0.00147 -0.00110 1.86917 A24 1.83308 -0.00040 -0.00008 -0.00171 -0.00179 1.83129 A25 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A26 1.91097 -0.00011 -0.00006 -0.00094 -0.00099 1.90997 A27 1.98335 0.00070 -0.00010 0.00579 0.00569 1.98905 A28 1.95345 0.00017 -0.00019 -0.00116 -0.00135 1.95210 A29 1.83309 -0.00040 -0.00008 -0.00171 -0.00179 1.83130 A30 1.87030 -0.00020 0.00038 -0.00148 -0.00111 1.86919 A31 1.90169 0.00003 -0.00013 0.00081 0.00068 1.90237 A32 1.90319 -0.00006 0.00014 -0.00098 -0.00084 1.90235 A33 1.91042 0.00009 0.00003 0.00037 0.00040 1.91081 A34 1.86565 0.00006 0.00014 0.00102 0.00116 1.86681 A35 1.94448 -0.00007 -0.00012 0.00032 0.00020 1.94468 A36 1.93737 -0.00005 -0.00005 -0.00152 -0.00158 1.93579 A37 1.91043 0.00009 0.00003 0.00036 0.00039 1.91081 A38 1.90172 0.00002 -0.00014 0.00079 0.00066 1.90238 A39 1.90319 -0.00006 0.00014 -0.00097 -0.00083 1.90236 A40 1.94449 -0.00007 -0.00012 0.00031 0.00019 1.94468 A41 1.93738 -0.00005 -0.00005 -0.00152 -0.00158 1.93580 A42 1.86559 0.00006 0.00014 0.00104 0.00119 1.86678 A43 1.90092 0.00083 -0.00006 0.00366 0.00361 1.90453 A44 1.90094 0.00084 -0.00006 0.00364 0.00359 1.90453 A45 1.89342 -0.00081 0.00015 -0.00299 -0.00285 1.89057 A46 1.92769 0.00015 0.00018 0.00034 0.00051 1.92820 A47 1.90193 0.00033 0.00020 0.00260 0.00281 1.90474 A48 1.92761 0.00015 0.00018 0.00037 0.00055 1.92815 A49 1.90202 0.00033 0.00020 0.00256 0.00277 1.90478 A50 1.91075 -0.00014 -0.00089 -0.00280 -0.00369 1.90706 D1 -1.02877 -0.00012 -0.00001 -0.00032 -0.00033 -1.02909 D2 -3.13132 -0.00010 -0.00002 -0.00118 -0.00120 -3.13252 D3 1.00854 0.00003 -0.00010 0.00050 0.00039 1.00894 D4 2.12920 -0.00009 0.00016 -0.00149 -0.00133 2.12787 D5 0.02665 -0.00008 0.00015 -0.00236 -0.00221 0.02444 D6 -2.11667 0.00006 0.00007 -0.00068 -0.00061 -2.11728 D7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D8 -3.12472 0.00002 0.00017 -0.00127 -0.00110 -3.12582 D9 3.12471 -0.00003 -0.00017 0.00129 0.00112 3.12583 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 -1.17261 -0.00005 0.00022 0.00201 0.00224 -1.17037 D12 0.97585 -0.00001 -0.00002 -0.00031 -0.00033 0.97551 D13 3.02017 -0.00018 -0.00015 0.00076 0.00060 3.02077 D14 0.95942 0.00009 0.00027 0.00434 0.00461 0.96403 D15 3.10788 0.00013 0.00003 0.00201 0.00204 3.10991 D16 -1.13099 -0.00004 -0.00011 0.00308 0.00297 -1.12801 D17 3.08159 0.00011 0.00029 0.00321 0.00350 3.08509 D18 -1.05314 0.00015 0.00004 0.00089 0.00093 -1.05221 D19 0.99118 -0.00002 -0.00009 0.00196 0.00187 0.99305 D20 -0.95670 -0.00004 0.00012 -0.00041 -0.00029 -0.95699 D21 -3.08700 -0.00003 0.00033 -0.00152 -0.00119 -3.08819 D22 1.16577 -0.00009 0.00016 -0.00267 -0.00251 1.16326 D23 1.05211 0.00000 -0.00005 -0.00043 -0.00049 1.05162 D24 -1.07819 0.00000 0.00016 -0.00155 -0.00138 -1.07957 D25 -3.10860 -0.00005 -0.00001 -0.00269 -0.00270 -3.11130 D26 -3.11846 -0.00002 -0.00002 -0.00086 -0.00088 -3.11934 D27 1.03443 -0.00001 0.00020 -0.00197 -0.00178 1.03265 D28 -0.99598 -0.00006 0.00002 -0.00312 -0.00310 -0.99908 D29 1.02875 0.00012 0.00001 0.00031 0.00032 1.02907 D30 -2.12927 0.00009 -0.00016 0.00153 0.00137 -2.12790 D31 3.13139 0.00010 0.00002 0.00114 0.00116 3.13254 D32 -0.02663 0.00008 -0.00015 0.00235 0.00220 -0.02443 D33 -1.00850 -0.00004 0.00010 -0.00053 -0.00043 -1.00893 D34 2.11667 -0.00006 -0.00007 0.00068 0.00061 2.11728 D35 -0.97556 0.00001 0.00001 0.00015 0.00016 -0.97540 D36 1.17299 0.00005 -0.00024 -0.00224 -0.00247 1.17052 D37 -3.01978 0.00018 0.00014 -0.00098 -0.00084 -3.02062 D38 -3.10765 -0.00013 -0.00003 -0.00216 -0.00219 -3.10984 D39 -0.95910 -0.00010 -0.00028 -0.00454 -0.00482 -0.96392 D40 1.13132 0.00004 0.00010 -0.00328 -0.00318 1.12813 D41 1.05342 -0.00015 -0.00005 -0.00106 -0.00111 1.05231 D42 -3.08121 -0.00011 -0.00030 -0.00344 -0.00374 -3.08495 D43 -0.99080 0.00002 0.00008 -0.00218 -0.00210 -0.99290 D44 3.08698 0.00004 -0.00033 0.00153 0.00119 3.08817 D45 -1.16575 0.00009 -0.00016 0.00265 0.00249 -1.16326 D46 0.95671 0.00004 -0.00012 0.00039 0.00027 0.95699 D47 1.07812 0.00000 -0.00016 0.00158 0.00142 1.07953 D48 3.10858 0.00005 0.00001 0.00270 0.00271 3.11129 D49 -1.05215 0.00000 0.00005 0.00044 0.00050 -1.05165 D50 -1.03447 0.00001 -0.00020 0.00199 0.00179 -1.03268 D51 0.99599 0.00006 -0.00002 0.00311 0.00309 0.99908 D52 3.11845 0.00002 0.00002 0.00086 0.00087 3.11932 D53 -0.00020 0.00000 0.00001 0.00012 0.00012 -0.00007 D54 -2.12341 0.00013 0.00018 0.00242 0.00259 -2.12082 D55 2.13630 0.00051 -0.00013 0.00574 0.00560 2.14190 D56 2.12285 -0.00013 -0.00016 -0.00210 -0.00225 2.12059 D57 -0.00037 0.00000 0.00001 0.00021 0.00022 -0.00015 D58 -2.02384 0.00038 -0.00030 0.00353 0.00323 -2.02062 D59 -2.13691 -0.00051 0.00015 -0.00540 -0.00525 -2.14216 D60 2.02306 -0.00038 0.00032 -0.00310 -0.00278 2.02028 D61 -0.00041 0.00000 0.00001 0.00022 0.00023 -0.00018 D62 -1.89018 0.00006 0.00023 -0.00272 -0.00249 -1.89267 D63 2.27972 -0.00011 0.00010 -0.00416 -0.00406 2.27566 D64 0.19969 0.00000 0.00017 -0.00126 -0.00109 0.19860 D65 1.89077 -0.00006 -0.00025 0.00240 0.00216 1.89293 D66 -0.19901 0.00000 -0.00019 0.00090 0.00071 -0.19830 D67 -2.27906 0.00010 -0.00011 0.00381 0.00369 -2.27536 D68 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D69 2.10444 0.00005 -0.00023 0.00145 0.00122 2.10567 D70 -2.10177 0.00005 -0.00016 0.00196 0.00180 -2.09996 D71 -2.10442 -0.00005 0.00023 -0.00145 -0.00122 -2.10564 D72 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00002 D73 2.07701 0.00000 0.00007 0.00050 0.00056 2.07758 D74 2.10173 -0.00005 0.00016 -0.00193 -0.00177 2.09996 D75 -2.07700 0.00000 -0.00007 -0.00050 -0.00056 -2.07756 D76 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 D77 -0.33359 0.00016 -0.00035 0.00249 0.00214 -0.33145 D78 1.78137 -0.00009 0.00007 0.00125 0.00132 1.78269 D79 -2.40221 0.00004 -0.00078 -0.00035 -0.00114 -2.40335 D80 0.33330 -0.00015 0.00035 -0.00234 -0.00198 0.33132 D81 -1.78171 0.00009 -0.00006 -0.00107 -0.00114 -1.78285 D82 2.40187 -0.00004 0.00079 0.00052 0.00132 2.40319 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027656 0.001800 NO RMS Displacement 0.004814 0.001200 NO Predicted change in Energy=-3.106789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.475204 1.778890 -0.006877 2 6 0 -4.696947 2.404111 0.634488 3 6 0 -4.696616 -0.187258 0.632454 4 6 0 -3.475035 0.439279 -0.007927 5 1 0 -2.669813 2.385596 -0.412887 6 1 0 -2.669487 -0.166586 -0.414881 7 6 0 -5.921978 1.885754 -0.163696 8 1 0 -5.894239 2.293718 -1.178627 9 6 0 -5.921811 0.332035 -0.164858 10 1 0 -5.894140 -0.074396 -1.180409 11 1 0 -4.672154 -1.280662 0.608524 12 1 0 -4.672774 3.497559 0.612255 13 6 0 -4.791594 0.329890 2.094930 14 1 0 -5.700056 -0.070377 2.556134 15 1 0 -3.944316 -0.061106 2.666794 16 6 0 -4.791789 1.884656 2.096145 17 1 0 -5.700343 2.283978 2.557996 18 1 0 -3.944615 2.274977 2.668626 19 8 0 -7.181005 2.253088 0.402250 20 8 0 -7.180663 -0.036435 0.400773 21 6 0 -7.787982 1.107878 0.962755 22 1 0 -7.671549 1.107156 2.059247 23 1 0 -8.855961 1.107911 0.712156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514895 0.000000 3 C 2.401318 2.591370 0.000000 4 C 1.339612 2.401319 1.514892 0.000000 5 H 1.087010 2.281799 3.438058 2.144883 0.000000 6 H 2.144884 3.438060 2.281795 1.087010 2.552183 7 C 2.454122 1.551288 2.536285 2.846768 3.299775 8 H 2.736746 2.175564 3.296901 3.265277 3.315376 9 C 2.846794 2.536286 1.551281 2.454148 3.854104 10 H 3.265440 3.296986 2.175608 2.736904 4.127582 11 H 3.342494 3.684949 1.093940 2.184332 4.300477 12 H 2.184335 1.093941 3.684949 3.342496 2.509826 13 C 2.872294 2.538551 1.554123 2.483405 3.875181 14 H 3.865072 3.289688 2.172809 3.432911 4.901966 15 H 3.279355 3.282380 2.172651 2.761294 4.134628 16 C 2.483401 1.554114 2.538558 2.872294 3.323998 17 H 3.432919 2.172814 3.289709 3.865084 4.245066 18 H 2.761297 2.172647 3.282393 3.279364 3.336627 19 O 3.758352 2.499457 3.490053 4.146367 4.586159 20 O 4.146325 3.489948 2.499383 3.758327 5.184211 21 C 4.471074 3.367860 3.367940 4.471103 5.451661 22 H 4.725400 3.544050 3.544217 4.725463 5.723916 23 H 5.469897 4.357014 4.357059 5.469914 6.416122 6 7 8 9 10 6 H 0.000000 7 C 3.854075 0.000000 8 H 4.127400 1.094207 0.000000 9 C 3.299809 1.553720 2.208323 0.000000 10 H 3.315557 2.208318 2.368115 1.094210 0.000000 11 H 2.509820 3.490641 4.178947 2.181869 2.479639 12 H 4.300480 2.181863 2.479610 3.490636 4.179024 13 C 3.324000 2.966457 3.973490 2.526665 3.479497 14 H 4.245060 3.357554 4.424375 2.759512 3.741582 15 H 3.336621 3.963973 4.912704 3.476104 4.313115 16 C 3.875179 2.526699 3.479491 2.966431 3.973520 17 H 4.901974 2.759585 3.741663 3.357538 4.424382 18 H 4.134634 3.476134 4.313089 3.963957 4.912766 19 O 5.184237 1.428417 2.038771 2.365931 3.094836 20 O 4.586168 2.365951 3.094997 1.428432 2.038803 21 C 5.451709 2.314293 3.094834 2.314312 3.094763 22 H 5.724015 2.934056 3.879509 2.934117 3.879513 23 H 6.416153 3.159179 3.708503 3.159173 3.708374 11 12 13 14 15 11 H 0.000000 12 H 4.778223 0.000000 13 C 2.194892 3.499510 0.000000 14 H 2.512879 4.190960 1.094636 0.000000 15 H 2.500709 4.173234 1.094434 1.759248 0.000000 16 C 3.499510 2.194892 1.554766 2.204244 2.197690 17 H 4.190975 2.512884 2.204249 2.354356 2.931703 18 H 4.173237 2.500717 2.197695 2.931708 2.336084 19 O 4.338695 2.807852 3.503304 3.497272 4.578188 20 O 2.807825 4.338588 2.951612 2.615135 3.950874 21 C 3.941952 3.941821 3.296275 2.878641 4.363948 22 H 4.099103 4.098837 2.983212 2.349524 3.953001 23 H 4.818741 4.818657 4.363079 3.840358 5.414007 16 17 18 19 20 16 C 0.000000 17 H 1.094639 0.000000 18 H 1.094436 1.759233 0.000000 19 O 2.951842 2.615445 3.951096 0.000000 20 O 3.503084 3.497038 4.577968 2.289524 0.000000 21 C 3.296230 2.878584 4.363896 1.412124 1.412130 22 H 2.983100 2.349322 3.952870 2.073507 2.073477 23 H 4.363055 3.840337 5.413976 2.052547 2.052586 21 22 23 21 C 0.000000 22 H 1.102657 0.000000 23 H 1.096986 1.793736 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.017684 0.669951 -0.672181 2 6 0 0.797462 1.295697 -0.028439 3 6 0 0.797545 -1.295673 -0.028822 4 6 0 2.017726 -0.669661 -0.672378 5 1 0 2.822206 1.276321 -1.080409 6 1 0 2.822289 -1.275862 -1.080776 7 6 0 -0.429430 0.776947 -0.823504 8 1 0 -0.403961 1.184262 -1.838756 9 6 0 -0.429411 -0.776773 -0.823676 10 1 0 -0.404087 -1.183853 -1.839028 11 1 0 0.821850 -2.389095 -0.052110 12 1 0 0.821686 2.389128 -0.051425 13 6 0 0.705941 -0.777584 1.433536 14 1 0 -0.201507 -1.177471 1.897061 15 1 0 1.554481 -1.168296 2.003722 16 6 0 0.705895 0.777182 1.433760 17 1 0 -0.201569 1.176885 1.897422 18 1 0 1.554405 1.167788 2.004065 19 8 0 -1.687132 1.144762 -0.254932 20 8 0 -1.687008 -1.144762 -0.254950 21 6 0 -2.292941 -0.000033 0.307682 22 1 0 -2.174015 -0.000067 1.403907 23 1 0 -3.361487 -0.000058 0.059512 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116091 1.1797087 1.0812283 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 676.7342442706 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: "H:\Y3T1\Computational - Transition State\Exercise 2\exo_Pdt_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000085 -0.001509 0.000017 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) = -500.584876180 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 -0.000079555 -0.000003831 0.000007128 2 6 0.000165724 -0.000128251 -0.000055976 3 6 0.000168269 0.000130403 -0.000052569 4 6 -0.000079675 0.000004380 0.000005533 5 1 -0.000060499 -0.000054438 0.000022201 6 1 -0.000060504 0.000054588 0.000021887 7 6 -0.000171893 0.000353211 0.000052312 8 1 -0.000001106 0.000107474 -0.000044836 9 6 -0.000177012 -0.000356348 0.000058054 10 1 0.000000934 -0.000109372 -0.000043165 11 1 -0.000028548 -0.000069276 0.000037695 12 1 -0.000027771 0.000069080 0.000038402 13 6 -0.000079465 0.000175117 -0.000143429 14 1 -0.000134817 -0.000010045 0.000079831 15 1 0.000027619 -0.000072372 0.000015962 16 6 -0.000081989 -0.000174426 -0.000139934 17 1 -0.000134909 0.000008931 0.000078281 18 1 0.000028267 0.000071422 0.000015117 19 8 0.000258223 0.000257839 -0.000139479 20 8 0.000256604 -0.000252785 -0.000150086 21 6 -0.000051111 -0.000001541 0.000594620 22 1 0.000146518 0.000001854 0.000007744 23 1 0.000116695 -0.000001616 -0.000265295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594620 RMS 0.000143691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327026 RMS 0.000089188 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=-3.11D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6317D-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 0.01282 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04520 0.04927 0.04932 Eigenvalues --- 0.05187 0.05198 0.05728 0.06549 0.06889 Eigenvalues --- 0.07445 0.07644 0.07762 0.07814 0.08126 Eigenvalues --- 0.08173 0.08872 0.09506 0.10261 0.10295 Eigenvalues --- 0.11818 0.11996 0.12223 0.14563 0.15987 Eigenvalues --- 0.16330 0.19028 0.21054 0.23985 0.24203 Eigenvalues --- 0.25495 0.25788 0.27744 0.27806 0.28316 Eigenvalues --- 0.30262 0.32555 0.32902 0.32942 0.32946 Eigenvalues --- 0.33052 0.33147 0.33156 0.33287 0.33479 Eigenvalues --- 0.33877 0.35269 0.36087 0.36217 0.36237 Eigenvalues --- 0.38308 0.39338 0.51070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82313814D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84447 0.16863 -0.01310 Iteration 1 RMS(Cart)= 0.00205979 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86274 -0.00009 0.00012 -0.00054 -0.00042 2.86232 R2 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R3 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R4 2.93151 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R5 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R6 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R7 2.86273 -0.00009 0.00012 -0.00054 -0.00041 2.86232 R8 2.93150 -0.00021 -0.00047 0.00021 -0.00025 2.93124 R9 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R10 2.93687 -0.00003 -0.00007 -0.00003 -0.00011 2.93676 R11 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R12 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06805 R13 2.93611 0.00033 -0.00043 0.00216 0.00173 2.93783 R14 2.69932 -0.00031 0.00017 -0.00077 -0.00060 2.69872 R15 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R16 2.69934 -0.00031 0.00017 -0.00079 -0.00061 2.69873 R17 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R18 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R19 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R20 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06901 R21 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R22 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 R23 2.66854 0.00023 0.00008 0.00034 0.00043 2.66897 R24 2.08372 0.00002 -0.00037 0.00054 0.00017 2.08389 R25 2.07300 -0.00005 -0.00036 0.00035 -0.00001 2.07299 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.12389 0.00000 -0.00028 0.00040 0.00013 2.12402 A3 2.16248 -0.00002 0.00031 -0.00056 -0.00024 2.16223 A4 1.85576 0.00003 -0.00006 0.00050 0.00044 1.85620 A5 1.96720 0.00003 -0.00029 0.00076 0.00047 1.96767 A6 1.88541 0.00005 0.00026 0.00041 0.00067 1.88609 A7 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A8 1.90079 -0.00011 -0.00022 -0.00090 -0.00111 1.89968 A9 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A10 1.85580 0.00003 -0.00006 0.00048 0.00042 1.85622 A11 1.96720 0.00003 -0.00029 0.00076 0.00047 1.96767 A12 1.88541 0.00005 0.00026 0.00041 0.00067 1.88609 A13 1.91878 0.00000 0.00006 -0.00017 -0.00011 1.91868 A14 1.90075 -0.00011 -0.00022 -0.00087 -0.00110 1.89966 A15 1.93323 0.00000 0.00023 -0.00060 -0.00038 1.93285 A16 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A17 2.16248 -0.00002 0.00031 -0.00056 -0.00025 2.16223 A18 2.12389 0.00000 -0.00028 0.00041 0.00013 2.12402 A19 1.90991 0.00006 0.00012 0.00028 0.00040 1.91030 A20 1.91181 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A21 1.98914 -0.00018 -0.00092 -0.00033 -0.00125 1.98789 A22 1.95211 0.00000 0.00012 0.00083 0.00096 1.95307 A23 1.86917 0.00005 0.00034 -0.00002 0.00032 1.86949 A24 1.83129 0.00009 0.00024 -0.00040 -0.00015 1.83113 A25 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A26 1.90997 0.00006 0.00013 0.00024 0.00037 1.91034 A27 1.98905 -0.00018 -0.00093 -0.00027 -0.00120 1.98784 A28 1.95210 0.00000 0.00013 0.00084 0.00096 1.95307 A29 1.83130 0.00009 0.00024 -0.00040 -0.00016 1.83114 A30 1.86919 0.00005 0.00034 -0.00003 0.00031 1.86951 A31 1.90237 0.00002 -0.00017 0.00038 0.00021 1.90258 A32 1.90235 -0.00004 0.00019 -0.00051 -0.00032 1.90203 A33 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A34 1.86681 0.00000 -0.00012 0.00007 -0.00004 1.86677 A35 1.94468 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A36 1.93579 -0.00001 0.00022 0.00017 0.00039 1.93618 A37 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A38 1.90238 0.00002 -0.00016 0.00037 0.00021 1.90259 A39 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A40 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A41 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A42 1.86678 0.00000 -0.00012 0.00009 -0.00003 1.86675 A43 1.90453 -0.00019 -0.00059 0.00034 -0.00025 1.90428 A44 1.90453 -0.00019 -0.00058 0.00033 -0.00025 1.90428 A45 1.89057 0.00017 0.00051 -0.00056 -0.00005 1.89052 A46 1.92820 -0.00003 0.00000 0.00034 0.00034 1.92854 A47 1.90474 -0.00016 -0.00034 -0.00083 -0.00117 1.90356 A48 1.92815 -0.00003 -0.00001 0.00037 0.00036 1.92851 A49 1.90478 -0.00017 -0.00034 -0.00086 -0.00120 1.90359 A50 1.90706 0.00022 0.00018 0.00149 0.00166 1.90873 D1 -1.02909 0.00001 0.00005 0.00001 0.00005 -1.02904 D2 -3.13252 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D3 1.00894 -0.00009 -0.00011 -0.00058 -0.00069 1.00825 D4 2.12787 0.00003 0.00028 -0.00050 -0.00022 2.12765 D5 0.02444 -0.00001 0.00041 -0.00107 -0.00066 0.02378 D6 -2.11728 -0.00006 0.00012 -0.00109 -0.00096 -2.11825 D7 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D8 -3.12582 0.00003 0.00025 -0.00053 -0.00029 -3.12611 D9 3.12583 -0.00003 -0.00025 0.00053 0.00028 3.12611 D10 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D11 -1.17037 -0.00006 -0.00025 -0.00131 -0.00156 -1.17193 D12 0.97551 -0.00003 0.00004 -0.00032 -0.00028 0.97524 D13 3.02077 -0.00005 -0.00016 -0.00127 -0.00143 3.01934 D14 0.96403 0.00000 -0.00060 -0.00018 -0.00078 0.96325 D15 3.10991 0.00003 -0.00030 0.00081 0.00050 3.11042 D16 -1.12801 0.00001 -0.00051 -0.00014 -0.00065 -1.12866 D17 3.08509 -0.00008 -0.00042 -0.00160 -0.00202 3.08307 D18 -1.05221 -0.00005 -0.00013 -0.00061 -0.00074 -1.05294 D19 0.99305 -0.00006 -0.00033 -0.00156 -0.00189 0.99116 D20 -0.95699 0.00008 0.00010 0.00056 0.00066 -0.95634 D21 -3.08819 0.00005 0.00033 0.00055 0.00089 -3.08731 D22 1.16326 0.00006 0.00046 0.00052 0.00098 1.16425 D23 1.05162 0.00008 0.00005 0.00089 0.00095 1.05257 D24 -1.07957 0.00006 0.00029 0.00089 0.00117 -1.07840 D25 -3.11130 0.00006 0.00042 0.00086 0.00127 -3.11003 D26 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11947 D27 1.03265 -0.00002 0.00036 -0.00027 0.00009 1.03274 D28 -0.99908 -0.00001 0.00049 -0.00030 0.00019 -0.99889 D29 1.02907 0.00000 -0.00004 0.00001 -0.00004 1.02903 D30 -2.12790 -0.00003 -0.00028 0.00052 0.00023 -2.12767 D31 3.13254 0.00003 -0.00017 0.00056 0.00039 3.13293 D32 -0.02443 0.00001 -0.00041 0.00107 0.00066 -0.02377 D33 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D34 2.11728 0.00006 -0.00013 0.00109 0.00096 2.11824 D35 -0.97540 0.00003 -0.00002 0.00026 0.00024 -0.97516 D36 1.17052 0.00006 0.00028 0.00122 0.00150 1.17202 D37 -3.02062 0.00005 0.00019 0.00118 0.00137 -3.01925 D38 -3.10984 -0.00003 0.00033 -0.00085 -0.00053 -3.11037 D39 -0.96392 0.00000 0.00062 0.00011 0.00074 -0.96318 D40 1.12813 -0.00001 0.00054 0.00006 0.00060 1.12874 D41 1.05231 0.00005 0.00015 0.00055 0.00070 1.05301 D42 -3.08495 0.00008 0.00045 0.00152 0.00197 -3.08299 D43 -0.99290 0.00006 0.00036 0.00147 0.00183 -0.99107 D44 3.08817 -0.00005 -0.00033 -0.00053 -0.00087 3.08731 D45 -1.16326 -0.00006 -0.00046 -0.00052 -0.00098 -1.16423 D46 0.95699 -0.00008 -0.00010 -0.00055 -0.00064 0.95634 D47 1.07953 -0.00006 -0.00029 -0.00086 -0.00115 1.07839 D48 3.11129 -0.00006 -0.00042 -0.00084 -0.00126 3.11003 D49 -1.05165 -0.00008 -0.00005 -0.00087 -0.00092 -1.05257 D50 -1.03268 0.00002 -0.00037 0.00030 -0.00007 -1.03275 D51 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99890 D52 3.11932 0.00000 -0.00013 0.00029 0.00016 3.11948 D53 -0.00007 0.00000 -0.00002 0.00004 0.00002 -0.00005 D54 -2.12082 -0.00006 -0.00032 -0.00057 -0.00089 -2.12171 D55 2.14190 -0.00017 -0.00093 -0.00072 -0.00165 2.14026 D56 2.12059 0.00006 0.00028 0.00070 0.00098 2.12157 D57 -0.00015 0.00000 -0.00003 0.00009 0.00006 -0.00009 D58 -2.02062 -0.00011 -0.00064 -0.00005 -0.00069 -2.02131 D59 -2.14216 0.00017 0.00088 0.00086 0.00175 -2.14041 D60 2.02028 0.00011 0.00057 0.00025 0.00083 2.02111 D61 -0.00018 0.00000 -0.00003 0.00011 0.00008 -0.00011 D62 -1.89267 0.00010 0.00049 0.00190 0.00239 -1.89029 D63 2.27566 0.00010 0.00067 0.00177 0.00244 2.27811 D64 0.19860 0.00003 0.00025 0.00102 0.00126 0.19986 D65 1.89293 -0.00010 -0.00045 -0.00205 -0.00249 1.89044 D66 -0.19830 -0.00003 -0.00020 -0.00119 -0.00139 -0.19969 D67 -2.27536 -0.00010 -0.00063 -0.00194 -0.00257 -2.27793 D68 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D69 2.10567 0.00004 -0.00029 0.00038 0.00009 2.10576 D70 -2.09996 0.00003 -0.00035 0.00044 0.00009 -2.09987 D71 -2.10564 -0.00004 0.00029 -0.00041 -0.00012 -2.10576 D72 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D73 2.07758 -0.00001 -0.00006 0.00004 -0.00002 2.07756 D74 2.09996 -0.00003 0.00035 -0.00045 -0.00010 2.09986 D75 -2.07756 0.00001 0.00006 -0.00006 0.00000 -2.07756 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D77 -0.33145 -0.00008 -0.00049 -0.00176 -0.00224 -0.33369 D78 1.78269 -0.00003 -0.00017 -0.00145 -0.00163 1.78106 D79 -2.40335 0.00012 -0.00017 0.00007 -0.00011 -2.40346 D80 0.33132 0.00008 0.00047 0.00183 0.00230 0.33362 D81 -1.78285 0.00003 0.00015 0.00155 0.00169 -1.78116 D82 2.40319 -0.00011 0.00015 0.00003 0.00018 2.40337 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012535 0.001800 NO RMS Displacement 0.002060 0.001200 NO Predicted change in Energy=-3.874241D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.474827 1.778838 -0.006679 2 6 0 -4.696777 2.404144 0.633687 3 6 0 -4.696459 -0.187284 0.631670 4 6 0 -3.474666 0.439317 -0.007726 5 1 0 -2.669224 2.385245 -0.412368 6 1 0 -2.668914 -0.166261 -0.414358 7 6 0 -5.921608 1.886218 -0.164816 8 1 0 -5.894586 2.295222 -1.179521 9 6 0 -5.921438 0.331583 -0.165988 10 1 0 -5.894421 -0.075878 -1.181315 11 1 0 -4.672145 -1.280835 0.608282 12 1 0 -4.672734 3.497737 0.611991 13 6 0 -4.793948 0.329978 2.093880 14 1 0 -5.703466 -0.070030 2.553778 15 1 0 -3.947660 -0.061446 2.667087 16 6 0 -4.794144 1.884588 2.095086 17 1 0 -5.703761 2.283654 2.555611 18 1 0 -3.947961 2.275337 2.668910 19 8 0 -7.179575 2.253254 0.402874 20 8 0 -7.179270 -0.036593 0.401284 21 6 0 -7.784634 1.107862 0.965650 22 1 0 -7.664916 1.107100 2.061879 23 1 0 -8.852938 1.107909 0.716467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514674 0.000000 3 C 2.401147 2.591428 0.000000 4 C 1.339522 2.401148 1.514672 0.000000 5 H 1.086881 2.281570 3.437674 2.144554 0.000000 6 H 2.144553 3.437675 2.281569 1.086881 2.551507 7 C 2.454236 1.551150 2.536688 2.847055 3.299744 8 H 2.738146 2.175853 3.298295 3.267032 3.316563 9 C 2.847074 2.536688 1.551146 2.454251 3.854236 10 H 3.267135 3.298346 2.175876 2.738238 4.129201 11 H 3.342656 3.685149 1.094072 2.184569 4.300415 12 H 2.184570 1.094072 3.685149 3.342656 2.510180 13 C 2.872563 2.538457 1.554066 2.483788 3.875545 14 H 3.865370 3.289636 2.173088 3.433407 4.902349 15 H 3.280128 3.282533 2.172431 2.762084 4.135667 16 C 2.483786 1.554061 2.538461 2.872568 3.324646 17 H 3.433412 2.173091 3.289642 3.865377 4.245897 18 H 2.762090 2.172429 3.282545 3.280146 3.337892 19 O 3.757387 2.498065 3.489188 4.145517 4.585336 20 O 4.145493 3.489123 2.498026 3.757375 5.183420 21 C 4.468788 3.365324 3.365378 4.468807 5.449593 22 H 4.720911 3.540043 3.540150 4.720952 5.719484 23 H 5.467829 4.354394 4.354426 5.467840 6.414373 6 7 8 9 10 6 H 0.000000 7 C 3.854213 0.000000 8 H 4.129084 1.094367 0.000000 9 C 3.299765 1.554635 2.209943 0.000000 10 H 3.316668 2.209938 2.371100 1.094368 0.000000 11 H 2.510180 3.491284 4.180764 2.181770 2.479625 12 H 4.300415 2.181767 2.479613 3.491281 4.180811 13 C 3.324647 2.965671 3.973505 2.525518 3.478887 14 H 4.245892 3.356374 4.423626 2.757885 3.739975 15 H 3.337885 3.963526 4.913328 3.475138 4.312804 16 C 3.875551 2.525537 3.478885 2.965649 3.973517 17 H 4.902357 2.757923 3.740021 3.356348 4.423613 18 H 4.135686 3.475154 4.312791 3.963513 4.913364 19 O 5.183434 1.428100 2.038855 2.366291 3.096147 20 O 4.585346 2.366302 3.096242 1.428108 2.038872 21 C 5.449624 2.314013 3.095781 2.314025 3.095740 22 H 5.719548 2.933312 3.879739 2.933349 3.879742 23 H 6.414393 3.158342 3.708952 3.158338 3.708875 11 12 13 14 15 11 H 0.000000 12 H 4.778574 0.000000 13 C 2.194665 3.499340 0.000000 14 H 2.512892 4.190693 1.094868 0.000000 15 H 2.500093 4.173360 1.094524 1.759479 0.000000 16 C 3.499339 2.194666 1.554610 2.204041 2.197901 17 H 4.190693 2.512901 2.204043 2.353685 2.931862 18 H 4.173367 2.500094 2.197902 2.931860 2.336784 19 O 4.338109 2.806549 3.499958 3.493270 4.574907 20 O 2.806539 4.338042 2.947714 2.610047 3.946870 21 C 3.939692 3.939606 3.289712 2.870686 4.357125 22 H 4.095346 4.095177 2.974458 2.339847 3.943319 23 H 4.816309 4.816253 4.356357 3.831765 5.406853 16 17 18 19 20 16 C 0.000000 17 H 1.094870 0.000000 18 H 1.094524 1.759472 0.000000 19 O 2.947843 2.610216 3.946991 0.000000 20 O 3.499818 3.493107 4.574768 2.289847 0.000000 21 C 3.289674 2.870626 4.357080 1.412351 1.412357 22 H 2.974377 2.339696 3.943224 2.074011 2.073997 23 H 4.356332 3.831728 5.406821 2.051901 2.051924 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096980 1.794862 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018618 0.669852 -0.669482 2 6 0 0.797403 1.295722 -0.028265 3 6 0 0.797460 -1.295706 -0.028498 4 6 0 2.018644 -0.669669 -0.669606 5 1 0 2.823856 1.275899 -1.076434 6 1 0 2.823909 -1.275608 -1.076665 7 6 0 -0.428316 0.777369 -0.825126 8 1 0 -0.402319 1.185671 -1.840140 9 6 0 -0.428303 -0.777266 -0.825227 10 1 0 -0.402391 -1.185429 -1.840300 11 1 0 0.821641 -2.389276 -0.051157 12 1 0 0.821533 2.389297 -0.050740 13 6 0 0.701558 -0.777428 1.433457 14 1 0 -0.207518 -1.177028 1.894585 15 1 0 1.548407 -1.168542 2.006046 16 6 0 0.701518 0.777183 1.433593 17 1 0 -0.207576 1.176657 1.894797 18 1 0 1.548341 1.168242 2.006259 19 8 0 -1.685651 1.144922 -0.256370 20 8 0 -1.685576 -1.144925 -0.256382 21 6 0 -2.290233 -0.000021 0.307831 22 1 0 -2.169365 -0.000039 1.403933 23 1 0 -3.358798 -0.000038 0.059769 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114956 1.1809898 1.0821817 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 676.8654072226 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: "H:\Y3T1\Computational - Transition State\Exercise 2\exo_Pdt_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000588 0.000003 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) = -500.584879995 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 -0.000069932 0.000047138 0.000038681 2 6 0.000071771 -0.000032127 -0.000027574 3 6 0.000072857 0.000033347 -0.000025432 4 6 -0.000069717 -0.000046867 0.000038301 5 1 -0.000000484 0.000008615 -0.000004509 6 1 -0.000000537 -0.000008586 -0.000004626 7 6 -0.000052457 0.000086514 -0.000021767 8 1 -0.000019946 -0.000014728 0.000026968 9 6 -0.000055356 -0.000087876 -0.000019015 10 1 -0.000018869 0.000013441 0.000027658 11 1 -0.000000452 0.000013239 0.000003474 12 1 -0.000000197 -0.000013338 0.000003930 13 6 0.000002913 0.000059572 0.000020719 14 1 0.000043186 -0.000008845 -0.000009538 15 1 -0.000010371 -0.000010928 0.000020519 16 6 0.000002074 -0.000059570 0.000023118 17 1 0.000043366 0.000008542 -0.000010443 18 1 -0.000010172 0.000010547 0.000020097 19 8 0.000074050 0.000090623 -0.000079520 20 8 0.000073012 -0.000087279 -0.000084767 21 6 -0.000227181 -0.000001430 0.000206052 22 1 0.000059151 0.000000944 -0.000115665 23 1 0.000093289 -0.000000945 -0.000026659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227181 RMS 0.000057756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109347 RMS 0.000024711 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= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2665D-02 Trust test= 9.85D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01262 0.01609 Eigenvalues --- 0.01827 0.01994 0.02974 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04567 0.04931 0.05030 Eigenvalues --- 0.05184 0.05195 0.05824 0.06550 0.06911 Eigenvalues --- 0.07441 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08772 0.08872 0.09279 0.10261 0.10342 Eigenvalues --- 0.11814 0.11992 0.12223 0.14554 0.15988 Eigenvalues --- 0.16321 0.19028 0.20681 0.23364 0.24200 Eigenvalues --- 0.25473 0.25788 0.27743 0.27806 0.28766 Eigenvalues --- 0.29790 0.32401 0.32902 0.32935 0.32943 Eigenvalues --- 0.33153 0.33156 0.33287 0.33354 0.33847 Eigenvalues --- 0.34712 0.35315 0.36082 0.36217 0.36701 Eigenvalues --- 0.37068 0.39335 0.51070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.99010223D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01345 -0.01365 -0.00773 0.00792 Iteration 1 RMS(Cart)= 0.00021331 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 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R2 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R5 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R6 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R7 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R8 2.93124 0.00005 0.00000 0.00016 0.00016 2.93140 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R11 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R12 2.06805 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R13 2.93783 0.00007 -0.00001 0.00034 0.00033 2.93816 R14 2.69872 -0.00005 0.00011 -0.00027 -0.00016 2.69855 R15 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R16 2.69873 -0.00005 0.00011 -0.00028 -0.00017 2.69856 R17 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R18 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R19 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93760 R20 2.06901 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R21 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R22 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R23 2.66897 0.00009 0.00013 0.00018 0.00031 2.66928 R24 2.08389 -0.00011 -0.00006 -0.00027 -0.00032 2.08357 R25 2.07299 -0.00008 -0.00003 -0.00022 -0.00025 2.07274 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A3 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A4 1.85620 0.00000 0.00004 -0.00011 -0.00007 1.85613 A5 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A6 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A7 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A8 1.89968 0.00004 -0.00001 0.00024 0.00023 1.89991 A9 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A10 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85614 A11 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A12 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88606 A13 1.91868 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A14 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89990 A15 1.93285 0.00000 -0.00001 -0.00009 -0.00009 1.93275 A16 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A17 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A18 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A19 1.91030 0.00001 0.00002 0.00011 0.00013 1.91043 A20 1.91155 -0.00002 -0.00001 -0.00010 -0.00011 1.91144 A21 1.98789 0.00001 0.00001 0.00009 0.00010 1.98799 A22 1.95307 0.00000 0.00006 -0.00006 0.00000 1.95307 A23 1.86949 -0.00002 -0.00010 -0.00007 -0.00017 1.86933 A24 1.83113 0.00002 0.00002 0.00003 0.00005 1.83118 A25 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A26 1.91034 0.00001 0.00002 0.00009 0.00011 1.91045 A27 1.98784 0.00001 0.00001 0.00012 0.00012 1.98797 A28 1.95307 0.00000 0.00006 -0.00006 0.00000 1.95307 A29 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A30 1.86951 -0.00002 -0.00010 -0.00008 -0.00017 1.86933 A31 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A32 1.90203 0.00001 -0.00004 0.00014 0.00010 1.90213 A33 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91088 A34 1.86677 -0.00001 -0.00004 -0.00020 -0.00024 1.86653 A35 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A36 1.93618 0.00000 0.00002 0.00006 0.00008 1.93626 A37 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A38 1.90259 -0.00001 0.00004 -0.00010 -0.00007 1.90252 A39 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A40 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A41 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A42 1.86675 -0.00001 -0.00004 -0.00019 -0.00023 1.86652 A43 1.90428 -0.00002 0.00001 -0.00013 -0.00012 1.90416 A44 1.90428 -0.00002 0.00001 -0.00013 -0.00012 1.90416 A45 1.89052 0.00000 -0.00004 0.00003 -0.00001 1.89051 A46 1.92854 -0.00002 -0.00004 -0.00019 -0.00024 1.92831 A47 1.90356 -0.00001 -0.00007 -0.00006 -0.00013 1.90343 A48 1.92851 -0.00002 -0.00004 -0.00018 -0.00022 1.92829 A49 1.90359 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A50 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 D1 -1.02904 -0.00002 0.00000 -0.00020 -0.00020 -1.02924 D2 -3.13291 0.00000 0.00000 -0.00011 -0.00011 -3.13302 D3 1.00825 0.00001 0.00002 0.00001 0.00003 1.00828 D4 2.12765 -0.00002 -0.00005 -0.00027 -0.00031 2.12733 D5 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D6 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -3.12611 0.00000 -0.00005 -0.00008 -0.00012 -3.12624 D9 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17193 0.00001 -0.00008 0.00017 0.00009 -1.17185 D12 0.97524 0.00000 0.00000 0.00009 0.00009 0.97533 D13 3.01934 0.00002 0.00002 0.00012 0.00014 3.01948 D14 0.96325 0.00000 -0.00008 0.00011 0.00003 0.96328 D15 3.11042 0.00000 0.00000 0.00004 0.00004 3.11045 D16 -1.12866 0.00001 0.00002 0.00006 0.00008 -1.12858 D17 3.08307 0.00001 -0.00011 0.00014 0.00003 3.08311 D18 -1.05294 0.00001 -0.00002 0.00006 0.00004 -1.05290 D19 0.99116 0.00002 0.00000 0.00009 0.00009 0.99125 D20 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D21 -3.08731 -0.00001 -0.00008 -0.00005 -0.00013 -3.08743 D22 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16437 D23 1.05257 0.00001 0.00003 -0.00002 0.00000 1.05257 D24 -1.07840 -0.00001 -0.00003 -0.00007 -0.00010 -1.07850 D25 -3.11003 0.00001 0.00002 0.00014 0.00016 -3.10988 D26 -3.11947 0.00001 0.00000 0.00005 0.00005 -3.11943 D27 1.03274 0.00000 -0.00005 0.00000 -0.00005 1.03269 D28 -0.99889 0.00001 0.00000 0.00020 0.00020 -0.99869 D29 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D30 -2.12767 0.00002 0.00004 0.00028 0.00032 -2.12734 D31 3.13293 0.00000 0.00000 0.00010 0.00010 3.13302 D32 -0.02377 0.00000 0.00005 0.00017 0.00022 -0.02355 D33 -1.00824 -0.00001 -0.00002 -0.00002 -0.00003 -1.00827 D34 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D35 -0.97516 0.00000 0.00000 -0.00013 -0.00013 -0.97529 D36 1.17202 -0.00001 0.00008 -0.00021 -0.00013 1.17189 D37 -3.01925 -0.00002 -0.00002 -0.00017 -0.00019 -3.01944 D38 -3.11037 0.00000 0.00000 -0.00007 -0.00006 -3.11043 D39 -0.96318 0.00000 0.00009 -0.00015 -0.00006 -0.96324 D40 1.12874 -0.00001 -0.00002 -0.00010 -0.00012 1.12861 D41 1.05301 -0.00001 0.00002 -0.00010 -0.00008 1.05294 D42 -3.08299 -0.00001 0.00011 -0.00018 -0.00007 -3.08306 D43 -0.99107 -0.00002 0.00000 -0.00014 -0.00013 -0.99120 D44 3.08731 0.00001 0.00008 0.00005 0.00012 3.08743 D45 -1.16423 0.00000 0.00003 -0.00017 -0.00014 -1.16437 D46 0.95634 0.00000 0.00002 -0.00001 0.00002 0.95636 D47 1.07839 0.00001 0.00003 0.00007 0.00010 1.07849 D48 3.11003 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D49 -1.05257 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D50 -1.03275 0.00000 0.00005 0.00000 0.00005 -1.03269 D51 0.99890 -0.00001 0.00000 -0.00021 -0.00021 0.99869 D52 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D53 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D54 -2.12171 0.00000 -0.00006 0.00002 -0.00004 -2.12175 D55 2.14026 0.00001 0.00001 0.00013 0.00014 2.14040 D56 2.12157 0.00000 0.00006 0.00005 0.00011 2.12168 D57 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00005 D58 -2.02131 0.00001 0.00007 0.00015 0.00022 -2.02108 D59 -2.14041 -0.00001 -0.00002 -0.00004 -0.00006 -2.14047 D60 2.02111 -0.00001 -0.00007 -0.00005 -0.00012 2.02099 D61 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00005 D62 -1.89029 0.00001 -0.00003 0.00026 0.00023 -1.89005 D63 2.27811 0.00000 0.00001 0.00012 0.00013 2.27823 D64 0.19986 0.00000 -0.00003 0.00021 0.00018 0.20004 D65 1.89044 -0.00001 0.00003 -0.00035 -0.00031 1.89013 D66 -0.19969 0.00000 0.00003 -0.00030 -0.00027 -0.19996 D67 -2.27793 0.00000 0.00000 -0.00021 -0.00022 -2.27815 D68 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D69 2.10576 0.00000 0.00006 -0.00007 -0.00001 2.10575 D70 -2.09987 -0.00001 0.00004 -0.00020 -0.00016 -2.10004 D71 -2.10576 0.00000 -0.00006 0.00007 0.00001 -2.10575 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07756 -0.00001 -0.00002 -0.00014 -0.00016 2.07740 D74 2.09986 0.00001 -0.00004 0.00022 0.00017 2.10003 D75 -2.07756 0.00001 0.00002 0.00014 0.00016 -2.07740 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 -0.33369 0.00001 0.00006 -0.00043 -0.00036 -0.33405 D78 1.78106 -0.00004 -0.00004 -0.00075 -0.00079 1.78028 D79 -2.40346 0.00002 0.00021 -0.00032 -0.00011 -2.40357 D80 0.33362 -0.00001 -0.00006 0.00046 0.00040 0.33402 D81 -1.78116 0.00004 0.00004 0.00079 0.00083 -1.78032 D82 2.40337 -0.00002 -0.00021 0.00037 0.00016 2.40353 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001237 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-2.312425D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3395 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5511 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.5511 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5546 -DE/DX = 0.0001 ! ! R14 R(7,19) 1.4281 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4281 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5546 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0949 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0945 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.1027 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.097 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 114.4097 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6975 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8867 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.3524 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.7393 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.0648 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.9315 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.8436 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.7444 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.3536 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.7394 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.0647 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.932 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8423 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.744 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4098 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8866 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6975 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4523 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5239 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.898 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9028 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.114 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9162 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5241 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.4543 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.895 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9024 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9165 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.1148 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.0097 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9785 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.4863 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.9579 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.4025 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9352 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.4864 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.0103 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.9787 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.4026 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9353 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.957 -DE/DX = 0.0 ! ! A43 A(7,19,21) 109.1071 -DE/DX = 0.0 ! ! A44 A(9,20,21) 109.1071 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3188 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.4973 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.0661 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4957 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.0675 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3621 -DE/DX = 0.0001 ! ! D1 D(4,1,2,7) -58.9596 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.5024 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7685 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.9053 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3625 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.3666 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0004 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.1132 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1131 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0004 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -67.1467 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.8769 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 172.9956 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 55.1902 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2138 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -64.6675 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 176.6471 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.3293 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 56.7894 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.794 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.8896 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.7064 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.3078 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.7877 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.1918 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7327 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.1718 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.2323 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.9593 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.9064 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.5036 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3621 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7679 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.3664 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.8728 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 67.1518 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -172.9902 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2109 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -55.1863 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 64.6718 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.3333 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -176.6422 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -56.7841 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.8896 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.7057 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7945 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.787 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.1918 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.308 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.172 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.2327 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7329 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0029 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.5653 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 122.6277 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.5572 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0052 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -115.8123 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -122.6367 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 115.8009 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0061 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -108.3054 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) 130.5259 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 11.4513 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) 108.3144 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -11.4411 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) -130.5158 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0004 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.651 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.314 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.651 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0004 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 119.0354 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.3129 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -119.0357 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0006 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -19.1191 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.0474 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -137.708 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 19.1148 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.0527 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 137.7028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.474827 1.778838 -0.006679 2 6 0 -4.696777 2.404144 0.633687 3 6 0 -4.696459 -0.187284 0.631670 4 6 0 -3.474666 0.439317 -0.007726 5 1 0 -2.669224 2.385245 -0.412368 6 1 0 -2.668914 -0.166261 -0.414358 7 6 0 -5.921608 1.886218 -0.164816 8 1 0 -5.894586 2.295222 -1.179521 9 6 0 -5.921438 0.331583 -0.165988 10 1 0 -5.894421 -0.075878 -1.181315 11 1 0 -4.672145 -1.280835 0.608282 12 1 0 -4.672734 3.497737 0.611991 13 6 0 -4.793948 0.329978 2.093880 14 1 0 -5.703466 -0.070030 2.553778 15 1 0 -3.947660 -0.061446 2.667087 16 6 0 -4.794144 1.884588 2.095086 17 1 0 -5.703761 2.283654 2.555611 18 1 0 -3.947961 2.275337 2.668910 19 8 0 -7.179575 2.253254 0.402874 20 8 0 -7.179270 -0.036593 0.401284 21 6 0 -7.784634 1.107862 0.965650 22 1 0 -7.664916 1.107100 2.061879 23 1 0 -8.852938 1.107909 0.716467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514674 0.000000 3 C 2.401147 2.591428 0.000000 4 C 1.339522 2.401148 1.514672 0.000000 5 H 1.086881 2.281570 3.437674 2.144554 0.000000 6 H 2.144553 3.437675 2.281569 1.086881 2.551507 7 C 2.454236 1.551150 2.536688 2.847055 3.299744 8 H 2.738146 2.175853 3.298295 3.267032 3.316563 9 C 2.847074 2.536688 1.551146 2.454251 3.854236 10 H 3.267135 3.298346 2.175876 2.738238 4.129201 11 H 3.342656 3.685149 1.094072 2.184569 4.300415 12 H 2.184570 1.094072 3.685149 3.342656 2.510180 13 C 2.872563 2.538457 1.554066 2.483788 3.875545 14 H 3.865370 3.289636 2.173088 3.433407 4.902349 15 H 3.280128 3.282533 2.172431 2.762084 4.135667 16 C 2.483786 1.554061 2.538461 2.872568 3.324646 17 H 3.433412 2.173091 3.289642 3.865377 4.245897 18 H 2.762090 2.172429 3.282545 3.280146 3.337892 19 O 3.757387 2.498065 3.489188 4.145517 4.585336 20 O 4.145493 3.489123 2.498026 3.757375 5.183420 21 C 4.468788 3.365324 3.365378 4.468807 5.449593 22 H 4.720911 3.540043 3.540150 4.720952 5.719484 23 H 5.467829 4.354394 4.354426 5.467840 6.414373 6 7 8 9 10 6 H 0.000000 7 C 3.854213 0.000000 8 H 4.129084 1.094367 0.000000 9 C 3.299765 1.554635 2.209943 0.000000 10 H 3.316668 2.209938 2.371100 1.094368 0.000000 11 H 2.510180 3.491284 4.180764 2.181770 2.479625 12 H 4.300415 2.181767 2.479613 3.491281 4.180811 13 C 3.324647 2.965671 3.973505 2.525518 3.478887 14 H 4.245892 3.356374 4.423626 2.757885 3.739975 15 H 3.337885 3.963526 4.913328 3.475138 4.312804 16 C 3.875551 2.525537 3.478885 2.965649 3.973517 17 H 4.902357 2.757923 3.740021 3.356348 4.423613 18 H 4.135686 3.475154 4.312791 3.963513 4.913364 19 O 5.183434 1.428100 2.038855 2.366291 3.096147 20 O 4.585346 2.366302 3.096242 1.428108 2.038872 21 C 5.449624 2.314013 3.095781 2.314025 3.095740 22 H 5.719548 2.933312 3.879739 2.933349 3.879742 23 H 6.414393 3.158342 3.708952 3.158338 3.708875 11 12 13 14 15 11 H 0.000000 12 H 4.778574 0.000000 13 C 2.194665 3.499340 0.000000 14 H 2.512892 4.190693 1.094868 0.000000 15 H 2.500093 4.173360 1.094524 1.759479 0.000000 16 C 3.499339 2.194666 1.554610 2.204041 2.197901 17 H 4.190693 2.512901 2.204043 2.353685 2.931862 18 H 4.173367 2.500094 2.197902 2.931860 2.336784 19 O 4.338109 2.806549 3.499958 3.493270 4.574907 20 O 2.806539 4.338042 2.947714 2.610047 3.946870 21 C 3.939692 3.939606 3.289712 2.870686 4.357125 22 H 4.095346 4.095177 2.974458 2.339847 3.943319 23 H 4.816309 4.816253 4.356357 3.831765 5.406853 16 17 18 19 20 16 C 0.000000 17 H 1.094870 0.000000 18 H 1.094524 1.759472 0.000000 19 O 2.947843 2.610216 3.946991 0.000000 20 O 3.499818 3.493107 4.574768 2.289847 0.000000 21 C 3.289674 2.870626 4.357080 1.412351 1.412357 22 H 2.974377 2.339696 3.943224 2.074011 2.073997 23 H 4.356332 3.831728 5.406821 2.051901 2.051924 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096980 1.794862 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018618 0.669852 -0.669482 2 6 0 0.797403 1.295722 -0.028265 3 6 0 0.797460 -1.295706 -0.028498 4 6 0 2.018644 -0.669669 -0.669606 5 1 0 2.823856 1.275899 -1.076434 6 1 0 2.823909 -1.275608 -1.076665 7 6 0 -0.428316 0.777369 -0.825126 8 1 0 -0.402319 1.185671 -1.840140 9 6 0 -0.428303 -0.777266 -0.825227 10 1 0 -0.402391 -1.185429 -1.840300 11 1 0 0.821641 -2.389276 -0.051157 12 1 0 0.821533 2.389297 -0.050740 13 6 0 0.701558 -0.777428 1.433457 14 1 0 -0.207518 -1.177028 1.894585 15 1 0 1.548407 -1.168542 2.006046 16 6 0 0.701518 0.777183 1.433593 17 1 0 -0.207576 1.176657 1.894797 18 1 0 1.548341 1.168242 2.006259 19 8 0 -1.685651 1.144922 -0.256370 20 8 0 -1.685576 -1.144925 -0.256382 21 6 0 -2.290233 -0.000021 0.307831 22 1 0 -2.169365 -0.000039 1.403933 23 1 0 -3.358798 -0.000038 0.059769 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114956 1.1809898 1.0821817 ********************************************************************** 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 -0.99185 -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 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22762 0.23990 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48768 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 -- 0.78469 0.80788 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 0.93373 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02684 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11225 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25606 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37308 1.39220 1.48521 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60901 1.62662 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74330 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07264 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18739 2.21056 2.21615 Alpha virt. eigenvalues -- 2.24409 2.26306 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39124 2.41232 2.44113 2.46302 2.46839 Alpha virt. eigenvalues -- 2.48833 2.54457 2.57286 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82171 2.82568 2.86896 2.89868 2.92679 Alpha virt. eigenvalues -- 2.99071 3.15593 4.01864 4.17455 4.21398 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41457 4.42803 4.56007 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 0.00003 0.00001 -0.00003 -0.00009 0.00008 2 2S 0.00013 0.00006 -0.00009 -0.00022 0.00022 3 2PX -0.00003 -0.00001 0.00002 0.00007 -0.00009 4 2PY 0.00001 -0.00002 0.00005 0.00002 0.00004 5 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 6 3S -0.00110 -0.00018 0.00015 0.00059 0.00006 7 3PX 0.00064 0.00009 -0.00033 -0.00023 0.00018 8 3PY 0.00026 -0.00013 -0.00029 0.00011 -0.00053 9 3PZ -0.00019 0.00001 0.00014 0.00008 -0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 11 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 12 4ZZ 0.00006 0.00004 -0.00003 -0.00011 0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 16 2 C 1S 0.00001 0.00000 0.00005 0.00134 -0.00129 17 2S 0.00002 0.00003 0.00020 -0.00023 0.00056 18 2PX -0.00004 -0.00004 0.00000 0.00008 0.00023 19 2PY -0.00001 0.00001 -0.00004 0.00006 -0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 21 3S 0.00050 -0.00001 -0.00126 0.00329 -0.00682 22 3PX 0.00021 0.00021 0.00031 -0.00184 0.00257 23 3PY -0.00019 0.00003 0.00080 -0.00068 0.00225 24 3PZ -0.00004 -0.00025 -0.00064 -0.00045 0.00021 25 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 26 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 27 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 28 4XY -0.00003 -0.00002 -0.00003 0.00002 -0.00006 29 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 30 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 32 2S 0.00000 0.00004 0.00020 -0.00022 -0.00056 33 2PX 0.00001 -0.00005 0.00000 0.00008 -0.00023 34 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 35 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 36 3S -0.00043 0.00024 -0.00126 0.00328 0.00682 37 3PX -0.00007 0.00029 0.00031 -0.00183 -0.00257 38 3PY -0.00018 0.00007 -0.00080 0.00067 0.00225 39 3PZ -0.00009 -0.00024 -0.00064 -0.00045 -0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 41 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 43 4XY -0.00001 0.00003 0.00003 -0.00002 -0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 45 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 46 4 C 1S -0.00002 0.00003 -0.00003 -0.00009 -0.00008 47 2S 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0.03082 0.00340 -0.00009 173 2PX 0.00294 -0.00334 0.01547 0.00144 -0.00011 174 2PY 0.00817 0.00878 0.01976 0.01174 -0.00046 175 2PZ 0.00283 0.00126 0.01404 -0.00476 -0.00002 176 3S -0.06251 0.00081 0.02257 0.00196 0.00010 177 3PX -0.00478 -0.00080 0.00709 0.00226 -0.00041 178 3PY -0.00290 0.00442 -0.00002 0.00899 -0.00033 179 3PZ -0.00343 0.00311 0.00606 0.00953 -0.00015 180 4XX -0.00173 -0.00106 0.00065 0.00131 0.00004 181 4YY 0.00645 0.00194 -0.00101 0.00253 -0.00013 182 4ZZ -0.00155 0.00097 -0.00001 -0.00137 -0.00003 183 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00100 -0.00004 186 22 H 1S -0.00178 0.00055 -0.00058 -0.00661 -0.00001 187 2S -0.00424 0.00398 -0.00298 -0.03300 -0.00028 188 23 H 1S -0.00192 -0.00463 -0.00032 0.00062 0.00012 189 2S -0.00377 -0.01775 -0.00269 0.00321 0.00088 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00002 0.00072 168 4XY 0.00000 0.00000 0.00151 169 4XZ 0.00000 0.00000 0.00000 0.00050 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00072 0.00011 0.00085 173 2PX 0.00194 0.00007 0.00004 0.00001 0.00058 174 2PY 0.00176 -0.00004 0.00023 0.00011 0.00084 175 2PZ 0.00165 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00057 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00011 178 3PY 0.00012 0.00040 0.00004 -0.00001 0.00005 179 3PZ 0.00080 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 187 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34149 173 2PX 0.00000 0.00000 0.42251 174 2PY 0.00000 0.00000 0.00000 0.29843 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42350 176 3S -0.02740 0.20762 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08935 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04067 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07769 180 4XX -0.00140 0.00018 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00718 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00089 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00182 0.03177 0.00206 0.00000 0.09703 187 2S -0.00088 0.01389 0.00196 0.00000 0.06195 188 23 H 1S -0.00189 0.03360 0.09475 0.00000 0.00678 189 2S -0.00129 0.01887 0.05548 0.00000 0.00530 176 177 178 179 180 176 3S 0.22657 177 3PX 0.00000 0.06343 178 3PY 0.00000 0.00000 0.02919 179 3PZ 0.00000 0.00000 0.00000 0.05832 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00172 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04256 0.00079 0.00000 0.04066 -0.00134 187 2S 0.02634 0.00095 0.00000 0.02672 -0.00571 188 23 H 1S 0.03844 0.04905 0.00000 0.00084 0.00859 189 2S 0.02311 0.04170 0.00000 0.00051 0.00866 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00151 0.00954 0.00000 0.00017 0.00000 187 2S -0.00374 0.01139 0.00000 0.00000 0.00000 188 23 H 1S -0.00138 -0.00150 0.00000 0.00099 0.00000 189 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 186 187 188 189 186 22 H 1S 0.22505 187 2S 0.12849 0.21976 188 23 H 1S -0.00074 -0.01328 0.22416 189 2S -0.01175 -0.04771 0.11539 0.16293 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68836 4 2PY 0.76738 5 2PZ 0.60141 6 3S 0.52880 7 3PX 0.24978 8 3PY 0.19742 9 3PZ 0.37926 10 4XX 0.00056 11 4YY 0.00282 12 4ZZ -0.01856 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00741 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 0.22732 23 3PY 0.29307 24 3PZ 0.23822 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 1.99207 47 2S 0.70481 48 2PX 0.68837 49 2PY 0.76738 50 2PZ 0.60141 51 3S 0.52879 52 3PX 0.24978 53 3PY 0.19742 54 3PZ 0.37926 55 4XX 0.00056 56 4YY 0.00282 57 4ZZ -0.01856 58 4XY 0.01249 59 4XZ 0.00419 60 4YZ 0.00741 61 5 H 1S 0.53036 62 2S 0.33891 63 6 H 1S 0.53036 64 2S 0.33891 65 7 C 1S 1.99264 66 2S 0.69815 67 2PX 0.60438 68 2PY 0.70706 69 2PZ 0.71233 70 3S 0.48228 71 3PX 0.13473 72 3PY 0.23682 73 3PZ 0.25908 74 4XX 0.00560 75 4YY -0.00070 76 4ZZ 0.00762 77 4XY 0.01050 78 4XZ 0.01486 79 4YZ 0.00797 80 8 H 1S 0.53953 81 2S 0.31924 82 9 C 1S 1.99264 83 2S 0.69815 84 2PX 0.60439 85 2PY 0.70705 86 2PZ 0.71233 87 3S 0.48229 88 3PX 0.13475 89 3PY 0.23681 90 3PZ 0.25908 91 4XX 0.00560 92 4YY -0.00070 93 4ZZ 0.00763 94 4XY 0.01050 95 4XZ 0.01486 96 4YZ 0.00796 97 10 H 1S 0.53953 98 2S 0.31924 99 11 H 1S 0.53498 100 2S 0.33522 101 12 H 1S 0.53498 102 2S 0.33522 103 13 C 1S 1.99223 104 2S 0.68035 105 2PX 0.72683 106 2PY 0.68419 107 2PZ 0.68603 108 3S 0.59557 109 3PX 0.33935 110 3PY 0.27163 111 3PZ 0.27918 112 4XX 0.00595 113 4YY -0.00232 114 4ZZ -0.00199 115 4XY 0.00707 116 4XZ 0.00963 117 4YZ 0.00714 118 14 H 1S 0.53027 119 2S 0.31902 120 15 H 1S 0.53167 121 2S 0.32674 122 16 C 1S 1.99223 123 2S 0.68035 124 2PX 0.72682 125 2PY 0.68418 126 2PZ 0.68604 127 3S 0.59557 128 3PX 0.33935 129 3PY 0.27163 130 3PZ 0.27919 131 4XX 0.00595 132 4YY -0.00232 133 4ZZ -0.00199 134 4XY 0.00706 135 4XZ 0.00964 136 4YZ 0.00715 137 17 H 1S 0.53027 138 2S 0.31902 139 18 H 1S 0.53167 140 2S 0.32674 141 19 O 1S 1.99233 142 2S 0.89296 143 2PX 0.89246 144 2PY 0.95956 145 2PZ 1.06568 146 3S 1.01998 147 3PX 0.48929 148 3PY 0.56353 149 3PZ 0.62281 150 4XX 0.00515 151 4YY -0.00267 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89296 158 2PX 0.89247 159 2PY 0.95956 160 2PZ 1.06567 161 3S 1.01998 162 3PX 0.48930 163 3PY 0.56353 164 3PZ 0.62279 165 4XX 0.00515 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70804 173 2PX 0.72342 174 2PY 0.54088 175 2PZ 0.72451 176 3S 0.44539 177 3PX 0.23827 178 3PY 0.10384 179 3PZ 0.23917 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01366 183 4XY 0.01898 184 4XZ 0.00674 185 4YZ 0.02048 186 22 H 1S 0.54351 187 2S 0.33701 188 23 H 1S 0.54159 189 2S 0.31469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978407 0.345809 -0.051474 0.654521 0.366283 -0.047069 2 C 0.345809 5.070560 0.009579 -0.051472 -0.041981 0.005506 3 C -0.051474 0.009579 5.070545 0.345818 0.005506 -0.041981 4 C 0.654521 -0.051472 0.345818 4.978393 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005506 -0.047069 0.592958 -0.006582 6 H -0.047069 0.005506 -0.041981 0.366283 -0.006582 0.592959 7 C -0.033692 0.347110 -0.048203 -0.017402 0.002220 0.000008 8 H 0.002431 -0.063394 0.003266 0.001583 0.000333 0.000010 9 C -0.017402 -0.048206 0.347111 -0.033691 0.000008 0.002220 10 H 0.001584 0.003266 -0.063391 0.002430 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370089 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033367 -0.039854 0.345634 -0.025715 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033509 0.005133 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030500 -0.004798 -0.000003 0.000493 16 C -0.025714 0.345633 -0.039855 -0.033368 0.003483 -0.000176 17 H 0.005133 -0.033510 0.001503 0.000880 -0.000181 0.000019 18 H -0.004799 -0.030499 0.001613 0.002125 0.000493 -0.000003 19 O 0.002474 -0.045172 -0.001097 0.000846 -0.000051 0.000003 20 O 0.000846 -0.001099 -0.045176 0.002474 0.000003 -0.000051 21 C -0.000127 0.001074 0.001076 -0.000127 0.000001 0.000001 22 H -0.000110 0.002676 0.002676 -0.000110 0.000000 0.000000 23 H 0.000015 -0.000426 -0.000426 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033692 0.002431 -0.017402 0.001584 0.006776 -0.035311 2 C 0.347110 -0.063394 -0.048206 0.003266 -0.000011 0.370089 3 C -0.048203 0.003266 0.347111 -0.063391 0.370090 -0.000011 4 C -0.017402 0.001583 -0.033691 0.002430 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895963 0.375351 0.330848 -0.036496 0.005516 -0.036974 8 H 0.375351 0.615000 -0.036493 -0.006017 -0.000168 -0.004994 9 C 0.330848 -0.036493 4.895974 0.375350 -0.036973 0.005517 10 H -0.036496 -0.006017 0.375350 0.615002 -0.004994 -0.000168 11 H 0.005516 -0.000168 -0.036973 -0.004994 0.610100 0.000000 12 H -0.036974 -0.004994 0.005517 -0.000168 0.000000 0.610101 13 C -0.024580 0.000110 -0.025786 0.006120 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009894 0.000255 -0.001201 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025784 0.006121 -0.024580 0.000109 0.005162 -0.040577 17 H -0.009893 0.000255 0.002526 -0.000040 -0.000134 -0.001201 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O 0.227055 -0.042461 -0.032042 0.002697 -0.000074 0.000839 20 O -0.032039 0.002697 0.227051 -0.042460 0.000839 -0.000074 21 C -0.057773 0.005695 -0.057773 0.005694 -0.000360 -0.000360 22 H 0.002009 -0.000609 0.002012 -0.000609 0.000073 0.000073 23 H 0.002832 0.000247 0.002831 0.000248 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.033367 0.000880 0.002125 -0.025714 0.005133 -0.004799 2 C -0.039854 0.001503 0.001613 0.345633 -0.033510 -0.030499 3 C 0.345634 -0.033509 -0.030500 -0.039855 0.001503 0.001613 4 C -0.025715 0.005133 -0.004798 -0.033368 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024580 0.002526 0.000201 -0.025784 -0.009893 0.004510 8 H 0.000110 -0.000040 0.000008 0.006121 0.000255 -0.000159 9 C -0.025786 -0.009894 0.004510 -0.024580 0.002526 0.000201 10 H 0.006120 0.000255 -0.000159 0.000109 -0.000040 0.000008 11 H -0.040577 -0.001201 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 13 C 5.086303 0.362106 0.368587 0.357691 -0.032810 -0.030335 14 H 0.362106 0.587261 -0.035695 -0.032809 -0.009997 0.004162 15 H 0.368587 -0.035695 0.591209 -0.030335 0.004162 -0.010651 16 C 0.357691 -0.032809 -0.030335 5.086300 0.362107 0.368588 17 H -0.032810 -0.009997 0.004162 0.362107 0.587272 -0.035697 18 H -0.030335 0.004162 -0.010651 0.368588 -0.035697 0.591209 19 O 0.000882 -0.000389 -0.000019 -0.001632 0.009459 0.000158 20 O -0.001634 0.009463 0.000158 0.000883 -0.000389 -0.000019 21 C 0.000600 -0.000480 0.000015 0.000601 -0.000480 0.000015 22 H -0.001134 0.000190 0.000022 -0.001135 0.000191 0.000022 23 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 19 20 21 22 23 1 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 2 C -0.045172 -0.001099 0.001074 0.002676 -0.000426 3 C -0.001097 -0.045176 0.001076 0.002676 -0.000426 4 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 5 H -0.000051 0.000003 0.000001 0.000000 0.000000 6 H 0.000003 -0.000051 0.000001 0.000000 0.000000 7 C 0.227055 -0.032039 -0.057773 0.002009 0.002832 8 H -0.042461 0.002697 0.005695 -0.000609 0.000247 9 C -0.032042 0.227051 -0.057773 0.002012 0.002831 10 H 0.002697 -0.042460 0.005694 -0.000609 0.000248 11 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 12 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 13 C 0.000882 -0.001634 0.000600 -0.001134 0.000148 14 H -0.000389 0.009463 -0.000480 0.000190 0.000119 15 H -0.000019 0.000158 0.000015 0.000022 -0.000002 16 C -0.001632 0.000883 0.000601 -0.001135 0.000148 17 H 0.009459 -0.000389 -0.000480 0.000191 0.000119 18 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 19 O 8.257460 -0.048513 0.264212 -0.053407 -0.033597 20 O -0.048513 8.257478 0.264206 -0.053412 -0.033595 21 C 0.264212 0.264206 4.641976 0.352785 0.373225 22 H -0.053407 -0.053412 0.352785 0.701796 -0.073477 23 H -0.033597 -0.033595 0.373225 -0.073477 0.617864 Mulliken charges: 1 1 C -0.118216 2 C -0.148796 3 C -0.148795 4 C -0.118213 5 H 0.130735 6 H 0.130735 7 C 0.126686 8 H 0.141228 9 C 0.126681 10 H 0.141228 11 H 0.129801 12 H 0.129801 13 C -0.280859 14 H 0.150713 15 H 0.141596 16 C -0.280862 17 H 0.150708 18 H 0.141597 19 O -0.507631 20 O -0.507637 21 C 0.206305 22 H 0.119477 23 H 0.143717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012519 2 C -0.018995 3 C -0.018994 4 C 0.012523 7 C 0.267914 9 C 0.267909 13 C 0.011450 16 C 0.011443 19 O -0.507631 20 O -0.507637 21 C 0.469499 Electronic spatial extent (au): = 1323.8316 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3959 Y= 0.0001 Z= 0.1072 Tot= 1.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4603 YY= -66.6802 ZZ= -63.5026 XY= 0.0002 XZ= -2.2504 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4207 YY= -1.7992 ZZ= 1.3785 XY= 0.0002 XZ= -2.2504 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0217 YYY= 0.0008 ZZZ= -2.8519 XYY= 8.7965 XXY= -0.0007 XXZ= 1.5963 XZZ= -5.9702 YZZ= -0.0003 YYZ= -2.2181 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6849 YYYY= -446.1373 ZZZZ= -383.2174 XXXY= 0.0025 XXXZ= -18.3500 YYYX= 0.0007 YYYZ= 0.0000 ZZZX= 7.7480 ZZZY= 0.0010 XXYY= -234.1609 XXZZ= -209.6006 YYZZ= -135.8004 XXYZ= 0.0003 YYXZ= -4.0968 ZZXY= -0.0007 N-N= 6.768654072226D+02 E-N=-2.518923001727D+03 KE= 4.960157411173D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025952 2 O -19.151826 29.025935 3 O -10.276275 15.888566 4 O -10.237982 15.886701 5 O -10.237799 15.895172 6 O -10.192160 15.895091 7 O -10.192132 15.885741 8 O -10.185322 15.874786 9 O -10.184479 15.888910 10 O -10.182573 15.882785 11 O -10.182390 15.889138 12 O -1.082178 2.272899 13 O -0.991855 2.736009 14 O -0.862674 1.369831 15 O -0.752366 1.586250 16 O -0.749562 1.504883 17 O -0.741183 1.507993 18 O -0.641571 1.710398 19 O -0.618471 1.581034 20 O -0.592236 1.505146 21 O -0.587799 1.480929 22 O -0.527941 1.019405 23 O -0.509551 1.090730 24 O -0.497702 1.537372 25 O -0.485262 1.473044 26 O -0.448349 1.148009 27 O -0.437959 1.530550 28 O -0.433310 1.390833 29 O -0.405297 1.380782 30 O -0.405047 1.341074 31 O -0.394955 1.177214 32 O -0.386050 1.201109 33 O -0.376008 1.489377 34 O -0.351925 1.596006 35 O -0.335974 2.232072 36 O -0.323675 1.652905 37 O -0.307108 1.458576 38 O -0.299960 1.564045 39 O -0.262197 2.082013 40 O -0.261263 1.597174 41 O -0.237737 1.751428 42 V 0.012000 1.420131 43 V 0.081308 0.928652 44 V 0.101524 1.057280 45 V 0.109083 0.991350 46 V 0.130887 1.874956 47 V 0.135915 1.155943 48 V 0.140623 1.546363 49 V 0.144992 1.066034 50 V 0.154701 1.194945 51 V 0.171912 1.351380 52 V 0.173280 1.563267 53 V 0.176100 1.276562 54 V 0.202036 1.723176 55 V 0.205302 1.205814 56 V 0.210664 1.601294 57 V 0.220246 1.666714 58 V 0.223657 1.690868 59 V 0.227625 1.186314 60 V 0.239904 1.564333 61 V 0.246754 1.897483 62 V 0.255220 1.660915 63 V 0.280588 1.671467 64 V 0.317087 2.495881 65 V 0.345307 1.893856 66 V 0.398420 2.188124 67 V 0.422385 2.114933 68 V 0.487676 1.683346 69 V 0.500291 1.875088 70 V 0.516245 1.797087 71 V 0.538627 1.935832 72 V 0.552042 2.649869 73 V 0.555047 2.022771 74 V 0.564202 2.301531 75 V 0.595793 2.315350 76 V 0.595976 2.435889 77 V 0.611269 2.342535 78 V 0.622504 2.207527 79 V 0.635243 2.521459 80 V 0.640666 2.283245 81 V 0.667161 2.358645 82 V 0.675206 2.460641 83 V 0.678648 2.701703 84 V 0.710878 2.371477 85 V 0.711422 2.257616 86 V 0.768242 2.206993 87 V 0.784687 2.153884 88 V 0.807884 2.693046 89 V 0.810954 2.249168 90 V 0.825022 2.395171 91 V 0.831577 2.609354 92 V 0.845347 2.784380 93 V 0.848273 2.793021 94 V 0.852549 2.492489 95 V 0.864612 2.688602 96 V 0.867536 2.607172 97 V 0.880276 2.586393 98 V 0.899003 2.533280 99 V 0.916038 2.689576 100 V 0.920732 2.403172 101 V 0.933725 2.518440 102 V 0.940901 2.862095 103 V 0.948589 2.797676 104 V 0.963654 2.540094 105 V 1.026839 2.599893 106 V 1.032046 2.802241 107 V 1.087933 2.312710 108 V 1.106541 2.872617 109 V 1.112254 3.112562 110 V 1.160058 2.386082 111 V 1.174781 2.557290 112 V 1.198242 2.562485 113 V 1.213519 2.288440 114 V 1.256055 2.482547 115 V 1.304680 2.609051 116 V 1.330204 2.550729 117 V 1.373076 2.938839 118 V 1.392205 2.868343 119 V 1.485211 2.626406 120 V 1.488910 2.678655 121 V 1.532437 2.725621 122 V 1.583319 2.743479 123 V 1.609006 2.758682 124 V 1.626618 2.900314 125 V 1.638741 2.834854 126 V 1.671432 2.897520 127 V 1.699200 2.985525 128 V 1.712281 3.009276 129 V 1.743300 2.988702 130 V 1.766137 3.038721 131 V 1.771454 3.106210 132 V 1.781172 3.047468 133 V 1.835462 3.347931 134 V 1.837233 3.057172 135 V 1.871272 3.326171 136 V 1.905988 3.274549 137 V 1.925462 3.387304 138 V 1.932742 3.290469 139 V 1.997071 3.524804 140 V 2.011354 3.877343 141 V 2.014800 3.693309 142 V 2.021793 3.390624 143 V 2.051467 3.637570 144 V 2.056805 3.502576 145 V 2.072637 3.515840 146 V 2.096443 3.527785 147 V 2.124981 3.542191 148 V 2.129598 3.629564 149 V 2.187388 3.452630 150 V 2.210558 3.741684 151 V 2.216148 3.874056 152 V 2.244094 3.805731 153 V 2.263056 3.675105 154 V 2.310608 3.759576 155 V 2.366547 3.767886 156 V 2.373212 3.814511 157 V 2.391242 3.785404 158 V 2.412320 3.733769 159 V 2.441130 4.009345 160 V 2.463018 3.895686 161 V 2.468395 3.929012 162 V 2.488335 3.944716 163 V 2.544572 3.988171 164 V 2.572857 4.036131 165 V 2.623854 4.313190 166 V 2.669987 4.162904 167 V 2.676453 4.200240 168 V 2.695471 4.183642 169 V 2.706658 4.236182 170 V 2.726973 4.238456 171 V 2.777139 4.474597 172 V 2.821713 4.340437 173 V 2.825678 4.374271 174 V 2.868956 4.647986 175 V 2.898677 4.626141 176 V 2.926790 4.663715 177 V 2.990713 4.591541 178 V 3.155933 5.126518 179 V 4.018643 10.853891 180 V 4.174555 10.154303 181 V 4.213976 10.609848 182 V 4.268062 10.215071 183 V 4.274137 10.388638 184 V 4.414570 10.638143 185 V 4.428033 10.558990 186 V 4.560073 10.554858 187 V 4.564669 10.637051 188 V 4.712800 11.132508 189 V 5.031558 12.107936 Total kinetic energy from orbitals= 4.960157411173D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d)|C9H12O2|JHT114|06- Feb-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.4748 27413,1.7788377895,-0.0066789227|C,-4.6967769848,2.4041435899,0.633687 2766|C,-4.696459428,-0.1872836832,0.6316695503|C,-3.4746663097,0.43931 6513,-0.0077258499|H,-2.6692236791,2.3852450567,-0.4123681461|H,-2.668 91381,-0.1662613935,-0.4143575096|C,-5.9216078451,1.8862177081,-0.1648 162871|H,-5.8945864505,2.2952216085,-1.1795209753|C,-5.9214383486,0.33 15828588,-0.1659882804|H,-5.8944206867,-0.0758775973,-1.1813148104|H,- 4.672144963,-1.2808354694,0.6082821722|H,-4.6727338622,3.4977366046,0. 6119909485|C,-4.7939477943,0.3299780576,2.0938795038|H,-5.7034662917,- 0.070030325,2.5537777675|H,-3.9476602402,-0.0614464868,2.6670866144|C, -4.7941438964,1.8845879555,2.0950858851|H,-5.7037614426,2.2836541954,2 .5556110759|H,-3.9479612678,2.2753372495,2.6689096272|O,-7.1795749972, 2.2532538538,0.4028735702|O,-7.1792699205,-0.0365927726,0.4012838471|C ,-7.784633904,1.1078620374,0.9656503428|H,-7.6649157372,1.1071000735,2 .0618791524|H,-8.8529380173,1.1079093661,0.7164674474||Version=EM64W-G 09RevD.01|State=1-A|HF=-500.58488|RMSD=8.114e-009|RMSF=5.776e-005|Dipo le=0.5491347,0.0000473,0.0427521|Quadrupole=0.316291,-1.3376449,1.0213 54,0.0014617,-1.6738757,-0.0017151|PG=C01 [X(C9H12O2)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 7 minutes 30.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 13:21:51 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\exo_Pdt_DFT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.474827413,1.7788377895,-0.0066789227 C,0,-4.6967769848,2.4041435899,0.6336872766 C,0,-4.696459428,-0.1872836832,0.6316695503 C,0,-3.4746663097,0.439316513,-0.0077258499 H,0,-2.6692236791,2.3852450567,-0.4123681461 H,0,-2.66891381,-0.1662613935,-0.4143575096 C,0,-5.9216078451,1.8862177081,-0.1648162871 H,0,-5.8945864505,2.2952216085,-1.1795209753 C,0,-5.9214383486,0.3315828588,-0.1659882804 H,0,-5.8944206867,-0.0758775973,-1.1813148104 H,0,-4.672144963,-1.2808354694,0.6082821722 H,0,-4.6727338622,3.4977366046,0.6119909485 C,0,-4.7939477943,0.3299780576,2.0938795038 H,0,-5.7034662917,-0.070030325,2.5537777675 H,0,-3.9476602402,-0.0614464868,2.6670866144 C,0,-4.7941438964,1.8845879555,2.0950858851 H,0,-5.7037614426,2.2836541954,2.5556110759 H,0,-3.9479612678,2.2753372495,2.6689096272 O,0,-7.1795749972,2.2532538538,0.4028735702 O,0,-7.1792699205,-0.0365927726,0.4012838471 C,0,-7.784633904,1.1078620374,0.9656503428 H,0,-7.6649157372,1.1071000735,2.0618791524 H,0,-8.8529380173,1.1079093661,0.7164674474 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3395 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5511 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5546 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4281 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4281 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5546 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0945 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1027 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4097 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6975 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8867 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 106.3524 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.7393 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.0648 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.9315 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 108.8436 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.7444 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 106.3536 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.7394 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.0647 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.932 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 108.8423 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.744 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4098 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8866 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.6975 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4523 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5239 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 113.898 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9028 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 107.114 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.9162 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5241 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.4543 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 113.895 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9024 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9165 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 107.1148 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.0097 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.9785 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.4863 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.9579 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.4025 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9352 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.4864 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.0103 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.9787 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.4026 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.9353 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.957 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 109.1071 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 109.1071 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3188 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.4973 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.0661 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4957 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.0675 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3621 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.9596 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.5024 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7685 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.9053 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.3625 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.3666 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0004 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.1132 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.1131 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0004 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -67.1467 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.8769 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 172.9956 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 55.1902 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2138 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -64.6675 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 176.6471 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -60.3293 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 56.7894 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.794 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.8896 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.7064 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 60.3078 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -61.7877 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.1918 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7327 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.1718 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.2323 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 58.9593 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.9064 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.5036 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.3621 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7679 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.3664 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.8728 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 67.1518 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -172.9902 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2109 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -55.1863 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 64.6718 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 60.3333 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -176.6422 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -56.7841 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.8896 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.7057 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7945 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 61.787 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.1918 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -60.308 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.172 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.2327 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7329 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0029 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -121.5653 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 122.6277 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 121.5572 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0052 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -115.8123 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -122.6367 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 115.8009 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0061 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -108.3054 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) 130.5259 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 11.4513 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) 108.3144 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -11.4411 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) -130.5158 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0004 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.651 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.314 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.651 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0004 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 119.0354 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.3129 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -119.0357 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0006 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) -19.1191 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 102.0474 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -137.708 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 19.1148 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -102.0527 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 137.7028 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 -3.474827 1.778838 -0.006679 2 6 0 -4.696777 2.404144 0.633687 3 6 0 -4.696459 -0.187284 0.631670 4 6 0 -3.474666 0.439317 -0.007726 5 1 0 -2.669224 2.385245 -0.412368 6 1 0 -2.668914 -0.166261 -0.414358 7 6 0 -5.921608 1.886218 -0.164816 8 1 0 -5.894586 2.295222 -1.179521 9 6 0 -5.921438 0.331583 -0.165988 10 1 0 -5.894421 -0.075878 -1.181315 11 1 0 -4.672145 -1.280835 0.608282 12 1 0 -4.672734 3.497737 0.611991 13 6 0 -4.793948 0.329978 2.093880 14 1 0 -5.703466 -0.070030 2.553778 15 1 0 -3.947660 -0.061446 2.667087 16 6 0 -4.794144 1.884588 2.095086 17 1 0 -5.703761 2.283654 2.555611 18 1 0 -3.947961 2.275337 2.668910 19 8 0 -7.179575 2.253254 0.402874 20 8 0 -7.179270 -0.036593 0.401284 21 6 0 -7.784634 1.107862 0.965650 22 1 0 -7.664916 1.107100 2.061879 23 1 0 -8.852938 1.107909 0.716467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514674 0.000000 3 C 2.401147 2.591428 0.000000 4 C 1.339522 2.401148 1.514672 0.000000 5 H 1.086881 2.281570 3.437674 2.144554 0.000000 6 H 2.144553 3.437675 2.281569 1.086881 2.551507 7 C 2.454236 1.551150 2.536688 2.847055 3.299744 8 H 2.738146 2.175853 3.298295 3.267032 3.316563 9 C 2.847074 2.536688 1.551146 2.454251 3.854236 10 H 3.267135 3.298346 2.175876 2.738238 4.129201 11 H 3.342656 3.685149 1.094072 2.184569 4.300415 12 H 2.184570 1.094072 3.685149 3.342656 2.510180 13 C 2.872563 2.538457 1.554066 2.483788 3.875545 14 H 3.865370 3.289636 2.173088 3.433407 4.902349 15 H 3.280128 3.282533 2.172431 2.762084 4.135667 16 C 2.483786 1.554061 2.538461 2.872568 3.324646 17 H 3.433412 2.173091 3.289642 3.865377 4.245897 18 H 2.762090 2.172429 3.282545 3.280146 3.337892 19 O 3.757387 2.498065 3.489188 4.145517 4.585336 20 O 4.145493 3.489123 2.498026 3.757375 5.183420 21 C 4.468788 3.365324 3.365378 4.468807 5.449593 22 H 4.720911 3.540043 3.540150 4.720952 5.719484 23 H 5.467829 4.354394 4.354426 5.467840 6.414373 6 7 8 9 10 6 H 0.000000 7 C 3.854213 0.000000 8 H 4.129084 1.094367 0.000000 9 C 3.299765 1.554635 2.209943 0.000000 10 H 3.316668 2.209938 2.371100 1.094368 0.000000 11 H 2.510180 3.491284 4.180764 2.181770 2.479625 12 H 4.300415 2.181767 2.479613 3.491281 4.180811 13 C 3.324647 2.965671 3.973505 2.525518 3.478887 14 H 4.245892 3.356374 4.423626 2.757885 3.739975 15 H 3.337885 3.963526 4.913328 3.475138 4.312804 16 C 3.875551 2.525537 3.478885 2.965649 3.973517 17 H 4.902357 2.757923 3.740021 3.356348 4.423613 18 H 4.135686 3.475154 4.312791 3.963513 4.913364 19 O 5.183434 1.428100 2.038855 2.366291 3.096147 20 O 4.585346 2.366302 3.096242 1.428108 2.038872 21 C 5.449624 2.314013 3.095781 2.314025 3.095740 22 H 5.719548 2.933312 3.879739 2.933349 3.879742 23 H 6.414393 3.158342 3.708952 3.158338 3.708875 11 12 13 14 15 11 H 0.000000 12 H 4.778574 0.000000 13 C 2.194665 3.499340 0.000000 14 H 2.512892 4.190693 1.094868 0.000000 15 H 2.500093 4.173360 1.094524 1.759479 0.000000 16 C 3.499339 2.194666 1.554610 2.204041 2.197901 17 H 4.190693 2.512901 2.204043 2.353685 2.931862 18 H 4.173367 2.500094 2.197902 2.931860 2.336784 19 O 4.338109 2.806549 3.499958 3.493270 4.574907 20 O 2.806539 4.338042 2.947714 2.610047 3.946870 21 C 3.939692 3.939606 3.289712 2.870686 4.357125 22 H 4.095346 4.095177 2.974458 2.339847 3.943319 23 H 4.816309 4.816253 4.356357 3.831765 5.406853 16 17 18 19 20 16 C 0.000000 17 H 1.094870 0.000000 18 H 1.094524 1.759472 0.000000 19 O 2.947843 2.610216 3.946991 0.000000 20 O 3.499818 3.493107 4.574768 2.289847 0.000000 21 C 3.289674 2.870626 4.357080 1.412351 1.412357 22 H 2.974377 2.339696 3.943224 2.074011 2.073997 23 H 4.356332 3.831728 5.406821 2.051901 2.051924 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096980 1.794862 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018618 0.669852 -0.669482 2 6 0 0.797403 1.295722 -0.028265 3 6 0 0.797460 -1.295706 -0.028498 4 6 0 2.018644 -0.669669 -0.669606 5 1 0 2.823856 1.275899 -1.076434 6 1 0 2.823909 -1.275608 -1.076665 7 6 0 -0.428316 0.777369 -0.825126 8 1 0 -0.402319 1.185671 -1.840140 9 6 0 -0.428303 -0.777266 -0.825227 10 1 0 -0.402391 -1.185429 -1.840300 11 1 0 0.821641 -2.389276 -0.051157 12 1 0 0.821533 2.389297 -0.050740 13 6 0 0.701558 -0.777428 1.433457 14 1 0 -0.207518 -1.177028 1.894585 15 1 0 1.548407 -1.168542 2.006046 16 6 0 0.701518 0.777183 1.433593 17 1 0 -0.207576 1.176657 1.894797 18 1 0 1.548341 1.168242 2.006259 19 8 0 -1.685651 1.144922 -0.256370 20 8 0 -1.685576 -1.144925 -0.256382 21 6 0 -2.290233 -0.000021 0.307831 22 1 0 -2.169365 -0.000039 1.403933 23 1 0 -3.358798 -0.000038 0.059769 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114956 1.1809898 1.0821817 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.814634928497 1.265837225237 -1.265137212347 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 3.814634928497 1.265837225237 -1.265137212347 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 3.814634928497 1.265837225237 -1.265137212347 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.814634928497 1.265837225237 -1.265137212347 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.506873685150 2.448559243836 -0.053412951210 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 1.506873685150 2.448559243836 -0.053412951210 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 1.506873685150 2.448559243836 -0.053412951210 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.506873685150 2.448559243836 -0.053412951210 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.506981350378 -2.448530095857 -0.053852560218 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 1.506981350378 -2.448530095857 -0.053852560218 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 1.506981350378 -2.448530095857 -0.053852560218 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.506981350378 -2.448530095857 -0.053852560218 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.814684822361 -1.265491916702 -1.265371915527 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 3.814684822361 -1.265491916702 -1.265371915527 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 3.814684822361 -1.265491916702 -1.265371915527 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.814684822361 -1.265491916702 -1.265371915527 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.336314445403 2.411099552085 -2.034164829418 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 5.336314445403 2.411099552085 -2.034164829418 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.336415163496 -2.410550345274 -2.034602801100 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 5.336415163496 -2.410550345274 -2.034602801100 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.809400728068 1.469014463573 -1.559262172469 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 -0.809400728068 1.469014463573 -1.559262172469 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 -0.809400728068 1.469014463573 -1.559262172469 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.809400728068 1.469014463573 -1.559262172469 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.760272490437 2.240593588942 -3.477360712451 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 -0.760272490437 2.240593588942 -3.477360712451 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.809375765793 -1.468820484164 -1.559453160839 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 -0.809375765793 -1.468820484164 -1.559453160839 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 -0.809375765793 -1.468820484164 -1.559453160839 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.809375765793 -1.468820484164 -1.559453160839 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.760409701167 -2.240135824760 -3.477663788766 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 -0.760409701167 -2.240135824760 -3.477663788766 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.552676522992 -4.515078044176 -0.096672695437 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 1.552676522992 -4.515078044176 -0.096672695437 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.552471678782 4.515117233542 -0.095884532810 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 1.552471678782 4.515117233542 -0.095884532810 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.325751760260 -1.469125328573 2.708841441228 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 1.325751760260 -1.469125328573 2.708841441228 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 1.325751760260 -1.469125328573 2.708841441228 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.325751760260 -1.469125328573 2.708841441228 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.392151709455 -2.224260088207 3.580246510670 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 -0.392151709455 -2.224260088207 3.580246510670 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.926065303072 -2.208224816835 3.790876841935 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.926065303072 -2.208224816835 3.790876841935 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.325676584142 1.468662517783 2.709097498760 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 C16 Shell 46 SP 3 bf 123 - 126 1.325676584142 1.468662517783 2.709097498760 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 C16 Shell 47 SP 1 bf 127 - 130 1.325676584142 1.468662517783 2.709097498760 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.325676584142 1.468662517783 2.709097498760 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.392262208890 2.223560423444 3.580647110754 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.392262208890 2.223560423444 3.580647110754 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.925940492562 2.207657836856 3.791280002166 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.925940492562 2.207657836856 3.791280002166 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.185418070450 2.163589914354 -0.484468518447 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 O19 Shell 54 SP 3 bf 142 - 145 -3.185418070450 2.163589914354 -0.484468518447 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 O19 Shell 55 SP 1 bf 146 - 149 -3.185418070450 2.163589914354 -0.484468518447 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.185418070450 2.163589914354 -0.484468518447 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.185276299034 -2.163594174590 -0.484491944264 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 O20 Shell 58 SP 3 bf 157 - 160 -3.185276299034 -2.163594174590 -0.484491944264 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 O20 Shell 59 SP 1 bf 161 - 164 -3.185276299034 -2.163594174590 -0.484491944264 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.185276299034 -2.163594174590 -0.484491944264 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.327913126372 -0.000038933357 0.581715460223 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 C21 Shell 62 SP 3 bf 172 - 175 -4.327913126372 -0.000038933357 0.581715460223 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 C21 Shell 63 SP 1 bf 176 - 179 -4.327913126372 -0.000038933357 0.581715460223 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.327913126372 -0.000038933357 0.581715460223 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.099505351120 -0.000074521398 2.653049699744 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 -4.099505351120 -0.000074521398 2.653049699744 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.347208252697 -0.000071062988 0.112946330798 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 -6.347208252697 -0.000071062988 0.112946330798 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 676.8654072226 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: "H:\Y3T1\Computational - Transition State\Exercise 2\exo_Pdt_DFT.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) = -500.584879995 A.U. after 1 cycles NFock= 1 Conv=0.33D-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. 50 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= 2.04D-13 6.01D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 399 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 -10.27627 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -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 -0.35193 -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 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22762 0.23990 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48768 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 -- 0.78469 0.80788 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 0.93373 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02684 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11225 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25606 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37308 1.39220 1.48521 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60901 1.62662 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74330 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07264 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18739 2.21056 2.21615 Alpha virt. eigenvalues -- 2.24409 2.26306 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39124 2.41232 2.44113 2.46302 2.46840 Alpha virt. eigenvalues -- 2.48833 2.54457 2.57286 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82171 2.82568 2.86896 2.89868 2.92679 Alpha virt. eigenvalues -- 2.99071 3.15593 4.01864 4.17455 4.21398 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41457 4.42803 4.56007 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 -10.27627 -10.23798 -10.23780 1 1 C 1S 0.00003 0.00001 -0.00003 -0.00009 0.00008 2 2S 0.00013 0.00006 -0.00009 -0.00022 0.00022 3 2PX -0.00003 -0.00001 0.00002 0.00007 -0.00009 4 2PY 0.00001 -0.00002 0.00005 0.00002 0.00004 5 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 6 3S -0.00110 -0.00018 0.00015 0.00059 0.00006 7 3PX 0.00063 0.00009 -0.00033 -0.00023 0.00018 8 3PY 0.00026 -0.00013 -0.00029 0.00011 -0.00053 9 3PZ -0.00019 0.00001 0.00014 0.00008 -0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 11 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 12 4ZZ 0.00006 0.00004 -0.00003 -0.00011 0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 16 2 C 1S 0.00001 0.00000 0.00005 0.00134 -0.00129 17 2S 0.00002 0.00003 0.00020 -0.00023 0.00056 18 2PX -0.00004 -0.00004 0.00000 0.00008 0.00023 19 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 21 3S 0.00050 -0.00001 -0.00126 0.00329 -0.00682 22 3PX 0.00021 0.00021 0.00031 -0.00184 0.00257 23 3PY -0.00019 0.00003 0.00080 -0.00068 0.00225 24 3PZ -0.00004 -0.00025 -0.00064 -0.00045 0.00021 25 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 26 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 27 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 28 4XY -0.00003 -0.00002 -0.00003 0.00002 -0.00006 29 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 30 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 32 2S 0.00000 0.00004 0.00020 -0.00022 -0.00056 33 2PX 0.00001 -0.00005 0.00000 0.00008 -0.00023 34 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 35 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 36 3S -0.00043 0.00024 -0.00126 0.00328 0.00682 37 3PX -0.00008 0.00029 0.00031 -0.00183 -0.00257 38 3PY -0.00018 0.00007 -0.00080 0.00067 0.00225 39 3PZ -0.00009 -0.00024 -0.00064 -0.00045 -0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 41 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 43 4XY -0.00001 0.00003 0.00003 -0.00002 -0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 45 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 46 4 C 1S -0.00002 0.00003 -0.00003 -0.00009 -0.00008 47 2S -0.00009 0.00011 -0.00009 -0.00022 -0.00022 48 2PX 0.00002 -0.00002 0.00002 0.00007 0.00009 49 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 50 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 51 3S 0.00086 -0.00070 0.00015 0.00059 -0.00006 52 3PX -0.00050 0.00040 -0.00033 -0.00023 -0.00018 53 3PY 0.00029 -0.00002 0.00029 -0.00011 -0.00053 54 3PZ 0.00017 -0.00009 0.00014 0.00008 0.00009 55 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 56 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 57 4ZZ -0.00003 0.00007 -0.00003 -0.00011 -0.00012 58 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 59 4XZ -0.00001 0.00001 -0.00002 0.00004 0.00006 60 4YZ -0.00001 0.00001 0.00000 -0.00006 -0.00003 61 5 H 1S -0.00001 0.00001 0.00004 0.00001 0.00001 62 2S -0.00018 0.00000 0.00018 0.00000 0.00004 63 6 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 64 2S 0.00016 -0.00008 0.00018 0.00000 -0.00004 65 7 C 1S 0.00001 0.00000 -0.00016 0.70275 -0.70204 66 2S 0.00015 0.00014 -0.00039 0.03514 -0.03654 67 2PX -0.00029 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0.03082 0.00340 -0.00009 173 2PX 0.00294 -0.00334 0.01547 0.00144 -0.00011 174 2PY 0.00817 0.00878 0.01976 0.01174 -0.00046 175 2PZ 0.00283 0.00126 0.01404 -0.00476 -0.00002 176 3S -0.06251 0.00081 0.02257 0.00196 0.00010 177 3PX -0.00478 -0.00080 0.00709 0.00226 -0.00041 178 3PY -0.00290 0.00442 -0.00002 0.00899 -0.00033 179 3PZ -0.00343 0.00311 0.00606 0.00953 -0.00015 180 4XX -0.00173 -0.00106 0.00065 0.00131 0.00004 181 4YY 0.00645 0.00194 -0.00101 0.00253 -0.00013 182 4ZZ -0.00155 0.00097 -0.00001 -0.00137 -0.00003 183 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00100 -0.00004 186 22 H 1S -0.00178 0.00055 -0.00058 -0.00661 -0.00001 187 2S -0.00424 0.00398 -0.00298 -0.03300 -0.00028 188 23 H 1S -0.00192 -0.00463 -0.00032 0.00062 0.00012 189 2S -0.00377 -0.01775 -0.00269 0.00321 0.00088 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00002 0.00072 168 4XY 0.00000 0.00000 0.00151 169 4XZ 0.00000 0.00000 0.00000 0.00050 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00072 0.00011 0.00085 173 2PX 0.00194 0.00007 0.00004 0.00001 0.00058 174 2PY 0.00176 -0.00004 0.00023 0.00011 0.00084 175 2PZ 0.00165 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00057 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00011 178 3PY 0.00012 0.00040 0.00004 -0.00001 0.00005 179 3PZ 0.00080 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 187 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34149 173 2PX 0.00000 0.00000 0.42251 174 2PY 0.00000 0.00000 0.00000 0.29843 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42350 176 3S -0.02740 0.20762 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08935 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04067 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07769 180 4XX -0.00140 0.00018 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00718 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00089 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00182 0.03177 0.00206 0.00000 0.09703 187 2S -0.00088 0.01389 0.00196 0.00000 0.06195 188 23 H 1S -0.00189 0.03360 0.09475 0.00000 0.00678 189 2S -0.00129 0.01887 0.05548 0.00000 0.00530 176 177 178 179 180 176 3S 0.22657 177 3PX 0.00000 0.06343 178 3PY 0.00000 0.00000 0.02919 179 3PZ 0.00000 0.00000 0.00000 0.05832 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00172 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04256 0.00079 0.00000 0.04066 -0.00134 187 2S 0.02634 0.00095 0.00000 0.02672 -0.00571 188 23 H 1S 0.03844 0.04905 0.00000 0.00084 0.00859 189 2S 0.02311 0.04170 0.00000 0.00051 0.00866 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00151 0.00954 0.00000 0.00017 0.00000 187 2S -0.00374 0.01139 0.00000 0.00000 0.00000 188 23 H 1S -0.00138 -0.00150 0.00000 0.00099 0.00000 189 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 186 187 188 189 186 22 H 1S 0.22505 187 2S 0.12849 0.21976 188 23 H 1S -0.00074 -0.01328 0.22416 189 2S -0.01175 -0.04771 0.11539 0.16293 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68836 4 2PY 0.76738 5 2PZ 0.60141 6 3S 0.52880 7 3PX 0.24978 8 3PY 0.19742 9 3PZ 0.37926 10 4XX 0.00056 11 4YY 0.00282 12 4ZZ -0.01856 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00741 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 0.22732 23 3PY 0.29307 24 3PZ 0.23822 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 1.99207 47 2S 0.70481 48 2PX 0.68837 49 2PY 0.76738 50 2PZ 0.60141 51 3S 0.52879 52 3PX 0.24978 53 3PY 0.19742 54 3PZ 0.37926 55 4XX 0.00056 56 4YY 0.00282 57 4ZZ -0.01856 58 4XY 0.01249 59 4XZ 0.00419 60 4YZ 0.00741 61 5 H 1S 0.53036 62 2S 0.33891 63 6 H 1S 0.53036 64 2S 0.33891 65 7 C 1S 1.99264 66 2S 0.69815 67 2PX 0.60438 68 2PY 0.70706 69 2PZ 0.71233 70 3S 0.48228 71 3PX 0.13473 72 3PY 0.23682 73 3PZ 0.25908 74 4XX 0.00560 75 4YY -0.00070 76 4ZZ 0.00762 77 4XY 0.01050 78 4XZ 0.01486 79 4YZ 0.00797 80 8 H 1S 0.53953 81 2S 0.31924 82 9 C 1S 1.99264 83 2S 0.69815 84 2PX 0.60439 85 2PY 0.70705 86 2PZ 0.71233 87 3S 0.48229 88 3PX 0.13475 89 3PY 0.23681 90 3PZ 0.25908 91 4XX 0.00560 92 4YY -0.00070 93 4ZZ 0.00763 94 4XY 0.01050 95 4XZ 0.01486 96 4YZ 0.00796 97 10 H 1S 0.53953 98 2S 0.31924 99 11 H 1S 0.53498 100 2S 0.33522 101 12 H 1S 0.53498 102 2S 0.33522 103 13 C 1S 1.99223 104 2S 0.68035 105 2PX 0.72683 106 2PY 0.68419 107 2PZ 0.68603 108 3S 0.59557 109 3PX 0.33935 110 3PY 0.27163 111 3PZ 0.27918 112 4XX 0.00595 113 4YY -0.00232 114 4ZZ -0.00199 115 4XY 0.00707 116 4XZ 0.00963 117 4YZ 0.00714 118 14 H 1S 0.53027 119 2S 0.31902 120 15 H 1S 0.53167 121 2S 0.32674 122 16 C 1S 1.99223 123 2S 0.68035 124 2PX 0.72682 125 2PY 0.68418 126 2PZ 0.68604 127 3S 0.59557 128 3PX 0.33935 129 3PY 0.27163 130 3PZ 0.27919 131 4XX 0.00595 132 4YY -0.00232 133 4ZZ -0.00199 134 4XY 0.00706 135 4XZ 0.00964 136 4YZ 0.00715 137 17 H 1S 0.53027 138 2S 0.31902 139 18 H 1S 0.53167 140 2S 0.32674 141 19 O 1S 1.99233 142 2S 0.89296 143 2PX 0.89246 144 2PY 0.95956 145 2PZ 1.06568 146 3S 1.01998 147 3PX 0.48929 148 3PY 0.56353 149 3PZ 0.62281 150 4XX 0.00515 151 4YY -0.00267 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89296 158 2PX 0.89247 159 2PY 0.95956 160 2PZ 1.06567 161 3S 1.01998 162 3PX 0.48930 163 3PY 0.56353 164 3PZ 0.62279 165 4XX 0.00515 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70804 173 2PX 0.72342 174 2PY 0.54088 175 2PZ 0.72451 176 3S 0.44539 177 3PX 0.23827 178 3PY 0.10384 179 3PZ 0.23917 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01366 183 4XY 0.01898 184 4XZ 0.00674 185 4YZ 0.02048 186 22 H 1S 0.54351 187 2S 0.33701 188 23 H 1S 0.54159 189 2S 0.31469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978407 0.345809 -0.051474 0.654521 0.366283 -0.047069 2 C 0.345809 5.070560 0.009579 -0.051472 -0.041981 0.005506 3 C -0.051474 0.009579 5.070546 0.345818 0.005506 -0.041981 4 C 0.654521 -0.051472 0.345818 4.978392 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005506 -0.047069 0.592959 -0.006582 6 H -0.047069 0.005506 -0.041981 0.366283 -0.006582 0.592959 7 C -0.033692 0.347110 -0.048203 -0.017402 0.002220 0.000008 8 H 0.002431 -0.063394 0.003266 0.001583 0.000333 0.000010 9 C -0.017402 -0.048206 0.347111 -0.033691 0.000008 0.002220 10 H 0.001584 0.003266 -0.063391 0.002430 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370089 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033367 -0.039854 0.345634 -0.025715 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033509 0.005133 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030500 -0.004798 -0.000003 0.000493 16 C -0.025714 0.345633 -0.039855 -0.033368 0.003483 -0.000176 17 H 0.005133 -0.033510 0.001503 0.000880 -0.000181 0.000019 18 H -0.004799 -0.030499 0.001613 0.002125 0.000493 -0.000003 19 O 0.002474 -0.045172 -0.001097 0.000846 -0.000051 0.000003 20 O 0.000846 -0.001099 -0.045176 0.002474 0.000003 -0.000051 21 C -0.000127 0.001074 0.001076 -0.000127 0.000001 0.000001 22 H -0.000110 0.002676 0.002676 -0.000110 0.000000 0.000000 23 H 0.000015 -0.000426 -0.000426 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033692 0.002431 -0.017402 0.001584 0.006776 -0.035311 2 C 0.347110 -0.063394 -0.048206 0.003266 -0.000011 0.370089 3 C -0.048203 0.003266 0.347111 -0.063391 0.370090 -0.000011 4 C -0.017402 0.001583 -0.033691 0.002430 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895963 0.375351 0.330848 -0.036496 0.005516 -0.036974 8 H 0.375351 0.615000 -0.036493 -0.006017 -0.000168 -0.004994 9 C 0.330848 -0.036493 4.895974 0.375350 -0.036973 0.005517 10 H -0.036496 -0.006017 0.375350 0.615002 -0.004994 -0.000168 11 H 0.005516 -0.000168 -0.036973 -0.004994 0.610100 0.000000 12 H -0.036974 -0.004994 0.005517 -0.000168 0.000000 0.610101 13 C -0.024580 0.000110 -0.025786 0.006120 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009894 0.000255 -0.001201 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025784 0.006121 -0.024580 0.000109 0.005162 -0.040577 17 H -0.009893 0.000255 0.002526 -0.000040 -0.000134 -0.001201 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O 0.227055 -0.042461 -0.032042 0.002697 -0.000074 0.000839 20 O -0.032039 0.002697 0.227051 -0.042460 0.000839 -0.000074 21 C -0.057773 0.005695 -0.057773 0.005694 -0.000360 -0.000360 22 H 0.002009 -0.000609 0.002012 -0.000609 0.000073 0.000073 23 H 0.002832 0.000247 0.002831 0.000248 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.033367 0.000880 0.002125 -0.025714 0.005133 -0.004799 2 C -0.039854 0.001503 0.001613 0.345633 -0.033510 -0.030499 3 C 0.345634 -0.033509 -0.030500 -0.039855 0.001503 0.001613 4 C -0.025715 0.005133 -0.004798 -0.033368 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024580 0.002526 0.000201 -0.025784 -0.009893 0.004510 8 H 0.000110 -0.000040 0.000008 0.006121 0.000255 -0.000159 9 C -0.025786 -0.009894 0.004510 -0.024580 0.002526 0.000201 10 H 0.006120 0.000255 -0.000159 0.000109 -0.000040 0.000008 11 H -0.040577 -0.001201 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 13 C 5.086303 0.362106 0.368587 0.357691 -0.032810 -0.030335 14 H 0.362106 0.587261 -0.035695 -0.032809 -0.009997 0.004162 15 H 0.368587 -0.035695 0.591209 -0.030335 0.004162 -0.010651 16 C 0.357691 -0.032809 -0.030335 5.086301 0.362107 0.368588 17 H -0.032810 -0.009997 0.004162 0.362107 0.587271 -0.035697 18 H -0.030335 0.004162 -0.010651 0.368588 -0.035697 0.591209 19 O 0.000882 -0.000389 -0.000019 -0.001632 0.009459 0.000158 20 O -0.001634 0.009463 0.000158 0.000883 -0.000389 -0.000019 21 C 0.000600 -0.000480 0.000015 0.000601 -0.000480 0.000015 22 H -0.001134 0.000190 0.000022 -0.001135 0.000191 0.000022 23 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 19 20 21 22 23 1 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 2 C -0.045172 -0.001099 0.001074 0.002676 -0.000426 3 C -0.001097 -0.045176 0.001076 0.002676 -0.000426 4 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 5 H -0.000051 0.000003 0.000001 0.000000 0.000000 6 H 0.000003 -0.000051 0.000001 0.000000 0.000000 7 C 0.227055 -0.032039 -0.057773 0.002009 0.002832 8 H -0.042461 0.002697 0.005695 -0.000609 0.000247 9 C -0.032042 0.227051 -0.057773 0.002012 0.002831 10 H 0.002697 -0.042460 0.005694 -0.000609 0.000248 11 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 12 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 13 C 0.000882 -0.001634 0.000600 -0.001134 0.000148 14 H -0.000389 0.009463 -0.000480 0.000190 0.000119 15 H -0.000019 0.000158 0.000015 0.000022 -0.000002 16 C -0.001632 0.000883 0.000601 -0.001135 0.000148 17 H 0.009459 -0.000389 -0.000480 0.000191 0.000119 18 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 19 O 8.257460 -0.048513 0.264212 -0.053407 -0.033597 20 O -0.048513 8.257479 0.264206 -0.053412 -0.033595 21 C 0.264212 0.264206 4.641975 0.352785 0.373225 22 H -0.053407 -0.053412 0.352785 0.701797 -0.073477 23 H -0.033597 -0.033595 0.373225 -0.073477 0.617865 Mulliken charges: 1 1 C -0.118216 2 C -0.148796 3 C -0.148795 4 C -0.118212 5 H 0.130735 6 H 0.130735 7 C 0.126686 8 H 0.141228 9 C 0.126682 10 H 0.141228 11 H 0.129801 12 H 0.129801 13 C -0.280859 14 H 0.150713 15 H 0.141596 16 C -0.280863 17 H 0.150708 18 H 0.141597 19 O -0.507631 20 O -0.507637 21 C 0.206306 22 H 0.119477 23 H 0.143717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012519 2 C -0.018995 3 C -0.018994 4 C 0.012523 7 C 0.267914 9 C 0.267909 13 C 0.011450 16 C 0.011443 19 O -0.507631 20 O -0.507637 21 C 0.469500 APT charges: 1 1 C -0.029110 2 C 0.045592 3 C 0.045600 4 C -0.029105 5 H 0.006840 6 H 0.006839 7 C 0.439902 8 H -0.066538 9 C 0.439888 10 H -0.066546 11 H -0.046242 12 H -0.046242 13 C 0.072399 14 H -0.023013 15 H -0.039031 16 C 0.072402 17 H -0.023022 18 H -0.039032 19 O -0.690636 20 O -0.690633 21 C 0.841367 22 H -0.105718 23 H -0.075960 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022270 2 C -0.000650 3 C -0.000642 4 C -0.022266 7 C 0.373364 9 C 0.373342 13 C 0.010355 16 C 0.010348 19 O -0.690636 20 O -0.690633 21 C 0.659689 Electronic spatial extent (au): = 1323.8316 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3959 Y= 0.0001 Z= 0.1072 Tot= 1.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4603 YY= -66.6802 ZZ= -63.5026 XY= 0.0002 XZ= -2.2504 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4207 YY= -1.7992 ZZ= 1.3785 XY= 0.0002 XZ= -2.2504 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0217 YYY= 0.0008 ZZZ= -2.8518 XYY= 8.7965 XXY= -0.0007 XXZ= 1.5963 XZZ= -5.9702 YZZ= -0.0003 YYZ= -2.2181 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6850 YYYY= -446.1373 ZZZZ= -383.2174 XXXY= 0.0025 XXXZ= -18.3500 YYYX= 0.0007 YYYZ= 0.0000 ZZZX= 7.7480 ZZZY= 0.0010 XXYY= -234.1609 XXZZ= -209.6006 YYZZ= -135.8004 XXYZ= 0.0003 YYXZ= -4.0968 ZZXY= -0.0007 N-N= 6.768654072226D+02 E-N=-2.518923001356D+03 KE= 4.960157407105D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025952 2 O -19.151825 29.025935 3 O -10.276275 15.888566 4 O -10.237982 15.886701 5 O -10.237799 15.895172 6 O -10.192160 15.895091 7 O -10.192132 15.885741 8 O -10.185322 15.874786 9 O -10.184479 15.888910 10 O -10.182573 15.882785 11 O -10.182391 15.889138 12 O -1.082178 2.272899 13 O -0.991855 2.736009 14 O -0.862674 1.369830 15 O -0.752366 1.586249 16 O -0.749562 1.504883 17 O -0.741183 1.507994 18 O -0.641571 1.710398 19 O -0.618471 1.581034 20 O -0.592236 1.505147 21 O -0.587799 1.480930 22 O -0.527941 1.019404 23 O -0.509551 1.090730 24 O -0.497702 1.537371 25 O -0.485262 1.473045 26 O -0.448349 1.148009 27 O -0.437959 1.530551 28 O -0.433310 1.390832 29 O -0.405297 1.380782 30 O -0.405047 1.341073 31 O -0.394955 1.177214 32 O -0.386050 1.201109 33 O -0.376008 1.489378 34 O -0.351925 1.596006 35 O -0.335974 2.232070 36 O -0.323675 1.652906 37 O -0.307108 1.458576 38 O -0.299960 1.564046 39 O -0.262197 2.082013 40 O -0.261263 1.597173 41 O -0.237737 1.751428 42 V 0.012000 1.420131 43 V 0.081308 0.928652 44 V 0.101524 1.057280 45 V 0.109083 0.991350 46 V 0.130887 1.874954 47 V 0.135915 1.155942 48 V 0.140623 1.546365 49 V 0.144992 1.066035 50 V 0.154701 1.194946 51 V 0.171912 1.351381 52 V 0.173280 1.563266 53 V 0.176100 1.276561 54 V 0.202036 1.723172 55 V 0.205302 1.205814 56 V 0.210664 1.601296 57 V 0.220246 1.666713 58 V 0.223657 1.690868 59 V 0.227625 1.186314 60 V 0.239904 1.564332 61 V 0.246754 1.897484 62 V 0.255220 1.660916 63 V 0.280588 1.671467 64 V 0.317087 2.495880 65 V 0.345307 1.893857 66 V 0.398420 2.188124 67 V 0.422385 2.114933 68 V 0.487676 1.683346 69 V 0.500291 1.875088 70 V 0.516245 1.797086 71 V 0.538627 1.935833 72 V 0.552042 2.649869 73 V 0.555047 2.022771 74 V 0.564202 2.301531 75 V 0.595793 2.315351 76 V 0.595976 2.435889 77 V 0.611269 2.342536 78 V 0.622504 2.207527 79 V 0.635243 2.521458 80 V 0.640666 2.283245 81 V 0.667161 2.358645 82 V 0.675206 2.460641 83 V 0.678647 2.701703 84 V 0.710878 2.371477 85 V 0.711422 2.257616 86 V 0.768242 2.206992 87 V 0.784687 2.153884 88 V 0.807884 2.693046 89 V 0.810954 2.249167 90 V 0.825022 2.395172 91 V 0.831577 2.609354 92 V 0.845347 2.784378 93 V 0.848273 2.793023 94 V 0.852549 2.492489 95 V 0.864612 2.688602 96 V 0.867536 2.607172 97 V 0.880276 2.586393 98 V 0.899003 2.533280 99 V 0.916038 2.689575 100 V 0.920732 2.403172 101 V 0.933725 2.518440 102 V 0.940901 2.862095 103 V 0.948589 2.797676 104 V 0.963654 2.540094 105 V 1.026839 2.599893 106 V 1.032046 2.802241 107 V 1.087933 2.312710 108 V 1.106541 2.872617 109 V 1.112254 3.112562 110 V 1.160059 2.386082 111 V 1.174781 2.557290 112 V 1.198242 2.562485 113 V 1.213519 2.288440 114 V 1.256055 2.482547 115 V 1.304680 2.609051 116 V 1.330204 2.550729 117 V 1.373076 2.938839 118 V 1.392205 2.868343 119 V 1.485211 2.626406 120 V 1.488910 2.678655 121 V 1.532437 2.725621 122 V 1.583319 2.743479 123 V 1.609006 2.758682 124 V 1.626618 2.900314 125 V 1.638741 2.834854 126 V 1.671432 2.897520 127 V 1.699200 2.985525 128 V 1.712281 3.009276 129 V 1.743300 2.988702 130 V 1.766137 3.038721 131 V 1.771454 3.106210 132 V 1.781172 3.047468 133 V 1.835462 3.347932 134 V 1.837233 3.057172 135 V 1.871272 3.326171 136 V 1.905988 3.274549 137 V 1.925462 3.387304 138 V 1.932742 3.290468 139 V 1.997071 3.524802 140 V 2.011354 3.877346 141 V 2.014800 3.693309 142 V 2.021793 3.390624 143 V 2.051467 3.637570 144 V 2.056805 3.502576 145 V 2.072637 3.515840 146 V 2.096443 3.527785 147 V 2.124981 3.542191 148 V 2.129598 3.629564 149 V 2.187388 3.452630 150 V 2.210558 3.741685 151 V 2.216148 3.874055 152 V 2.244094 3.805731 153 V 2.263056 3.675106 154 V 2.310608 3.759576 155 V 2.366547 3.767886 156 V 2.373212 3.814511 157 V 2.391242 3.785404 158 V 2.412320 3.733769 159 V 2.441130 4.009345 160 V 2.463018 3.895687 161 V 2.468395 3.929011 162 V 2.488335 3.944716 163 V 2.544572 3.988171 164 V 2.572857 4.036131 165 V 2.623854 4.313190 166 V 2.669987 4.162904 167 V 2.676453 4.200240 168 V 2.695471 4.183642 169 V 2.706658 4.236182 170 V 2.726973 4.238456 171 V 2.777139 4.474597 172 V 2.821713 4.340437 173 V 2.825678 4.374271 174 V 2.868956 4.647987 175 V 2.898677 4.626141 176 V 2.926790 4.663715 177 V 2.990713 4.591542 178 V 3.155933 5.126518 179 V 4.018643 10.853891 180 V 4.174555 10.154303 181 V 4.213976 10.609848 182 V 4.268062 10.215071 183 V 4.274137 10.388638 184 V 4.414570 10.638143 185 V 4.428033 10.558990 186 V 4.560073 10.554858 187 V 4.564669 10.637051 188 V 4.712800 11.132508 189 V 5.031558 12.107936 Total kinetic energy from orbitals= 4.960157407105D+02 Exact polarizability: 96.227 0.000 87.400 -6.490 0.001 78.986 Approx polarizability: 131.482 0.000 142.569 -10.746 0.002 114.203 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 --- -9.1023 -1.7601 0.0003 0.0005 0.0006 6.7274 Low frequencies --- 109.3232 159.7370 236.6382 Diagonal vibrational polarizability: 12.0887128 3.4691136 9.7867543 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 -- 109.3214 159.7350 236.6375 Red. masses -- 5.2678 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0517 7.8240 4.4615 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 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 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 5 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 6 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 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 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 14 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 15 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 16 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 17 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 18 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 19 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 20 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 21 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 22 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 23 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 4 5 6 A A A Frequencies -- 250.3964 349.9560 366.8663 Red. masses -- 1.8140 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0723 1.3641 0.0507 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 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 -0.01 -0.03 -0.03 0.08 0.00 0.13 0.03 0.17 0.01 5 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 6 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 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 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 14 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 15 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 16 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 17 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 18 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 19 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 20 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 21 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 23 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 7 8 9 A A A Frequencies -- 397.2799 489.1202 584.4410 Red. masses -- 4.5427 4.1550 4.1201 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4112 1.9187 0.3602 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 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 -0.14 0.02 -0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 5 1 0.26 -0.01 0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 6 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 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 -0.03 0.16 -0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 14 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 15 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 16 6 0.03 0.16 0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 17 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 18 1 0.02 0.09 0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 19 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 20 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 22 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 23 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 10 11 12 A A A Frequencies -- 621.1100 638.8539 717.0288 Red. masses -- 3.7256 5.9226 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3725 4.0471 37.2634 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.06 0.14 -0.14 0.01 0.07 0.04 0.00 0.12 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 -0.16 0.06 -0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 5 1 0.31 -0.02 0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 6 1 -0.31 -0.02 -0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 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 -0.01 -0.11 0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 14 1 -0.07 -0.04 0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 15 1 -0.07 -0.09 0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 16 6 0.01 -0.11 -0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 17 1 0.07 -0.04 -0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 18 1 0.07 -0.09 -0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 19 8 -0.04 0.02 0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 20 8 0.04 0.02 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 21 6 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 22 1 0.00 -0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 23 1 0.00 -0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 13 14 15 A A A Frequencies -- 743.9945 793.4600 797.3705 Red. masses -- 9.8942 5.1447 3.9113 Frc consts -- 3.2268 1.9084 1.4652 IR Inten -- 0.2184 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 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 0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 5 1 0.02 -0.01 -0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 6 1 0.02 0.01 -0.04 0.15 -0.03 -0.06 -0.17 -0.15 -0.10 7 6 -0.12 0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 8 1 -0.03 0.05 -0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 9 6 -0.12 -0.17 0.00 -0.02 0.20 0.15 0.03 0.11 0.18 10 1 -0.03 -0.05 -0.05 0.01 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 0.00 -0.01 0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 14 1 -0.01 -0.02 0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 15 1 -0.02 0.00 0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 16 6 0.00 0.01 0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 17 1 -0.01 0.02 0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 18 1 -0.02 0.00 0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 19 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 20 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 21 6 0.18 0.00 -0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 22 1 0.44 0.00 -0.23 0.00 0.03 0.00 0.12 0.00 -0.05 23 1 0.16 0.00 0.02 0.00 0.27 0.00 0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.7673 835.2454 870.3113 Red. masses -- 1.5259 2.6285 2.1868 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4238 4.5313 7.1578 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 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 0.06 -0.01 -0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 5 1 0.07 0.02 -0.02 -0.14 0.20 0.13 0.07 0.01 0.19 6 1 0.07 -0.01 -0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 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 -0.10 -0.05 0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 14 1 0.19 -0.34 0.34 -0.01 0.16 0.32 0.11 -0.03 0.05 15 1 0.23 0.28 -0.22 0.01 0.16 0.23 0.10 0.31 -0.15 16 6 -0.10 0.05 0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 17 1 0.19 0.34 0.34 0.01 0.16 -0.32 0.11 0.03 0.05 18 1 0.23 -0.28 -0.23 -0.01 0.16 -0.23 0.10 -0.31 -0.15 19 8 -0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 20 8 -0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 22 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 23 1 0.00 0.00 -0.01 0.00 0.10 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.4127 962.5300 964.1258 Red. masses -- 2.2595 2.4479 1.3995 Frc consts -- 1.2076 1.3362 0.7665 IR Inten -- 14.9700 0.2373 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.08 0.14 0.04 -0.07 -0.09 0.00 -0.07 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 -0.07 -0.02 0.08 0.14 -0.04 -0.07 0.09 0.00 0.07 5 1 0.35 -0.22 0.19 0.14 0.05 -0.10 0.20 0.08 0.62 6 1 -0.35 -0.22 -0.19 0.14 -0.05 -0.10 -0.20 0.08 -0.62 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 0.05 -0.01 0.02 0.01 0.08 -0.01 -0.04 -0.01 -0.02 14 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 0.03 -0.01 0.12 15 1 -0.04 0.00 0.17 -0.09 -0.07 0.04 0.05 -0.02 -0.15 16 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 0.04 -0.01 0.02 17 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 -0.03 -0.01 -0.12 18 1 0.04 0.00 -0.17 -0.09 0.07 0.04 -0.05 -0.02 0.15 19 8 -0.01 -0.07 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 20 8 0.01 -0.07 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 21 6 0.00 0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 1 0.00 0.08 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 23 1 0.00 0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.5869 999.4930 1025.1718 Red. masses -- 2.7315 4.8966 4.5447 Frc consts -- 1.5697 2.8820 2.8141 IR Inten -- 37.0469 16.5891 10.8188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 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 0.06 -0.02 -0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 5 1 -0.29 0.11 -0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 6 1 0.29 0.11 0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 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 0.34 -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 0.33 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 -0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 14 1 0.04 -0.06 0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 15 1 0.08 -0.07 -0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 16 6 0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 17 1 -0.04 -0.06 -0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 18 1 -0.08 -0.07 0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 19 8 -0.03 -0.08 0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 20 8 0.03 -0.08 -0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 21 6 0.00 0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 22 1 0.00 0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 23 1 0.00 0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1029.8043 1052.1537 1066.6640 Red. masses -- 2.4746 2.1469 3.1896 Frc consts -- 1.5462 1.4003 2.1382 IR Inten -- 8.0641 1.0829 11.8174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 0.00 0.04 0.03 -0.04 0.02 -0.02 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 -0.04 0.01 0.03 0.00 0.04 -0.03 0.04 0.02 0.02 5 1 0.06 -0.20 -0.06 -0.10 0.18 0.05 -0.09 0.17 0.10 6 1 0.06 0.20 -0.06 0.10 0.18 -0.05 0.09 0.17 -0.10 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 0.05 0.04 0.00 0.02 -0.06 -0.54 0.35 -0.01 0.01 13 6 -0.01 0.18 0.06 0.02 -0.02 -0.07 0.12 0.00 0.01 14 1 0.03 0.15 0.10 0.02 -0.11 -0.14 -0.07 0.08 -0.30 15 1 0.01 0.36 0.14 -0.01 -0.12 -0.09 -0.12 -0.06 0.33 16 6 -0.01 -0.18 0.06 -0.02 -0.02 0.07 -0.12 0.00 -0.01 17 1 0.03 -0.15 0.10 -0.02 -0.11 0.14 0.07 0.08 0.30 18 1 0.01 -0.36 0.14 0.01 -0.12 0.09 0.12 -0.06 -0.33 19 8 0.02 0.02 -0.01 0.00 0.01 -0.02 -0.11 -0.05 0.07 20 8 0.02 -0.02 -0.01 0.00 0.01 0.02 0.11 -0.05 -0.07 21 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 22 1 0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 23 1 -0.02 0.00 0.04 0.00 0.01 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 1092.5887 1117.4999 1138.1554 Red. masses -- 2.8445 2.7899 2.1723 Frc consts -- 2.0007 2.0527 1.6579 IR Inten -- 24.3460 12.5977 130.3327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 -0.01 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 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 0.01 0.01 5 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 0.13 -0.27 -0.08 6 1 0.18 0.17 0.05 -0.03 -0.08 0.01 0.13 0.27 -0.08 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 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 0.01 14 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 0.01 -0.06 -0.06 15 1 0.02 0.11 0.08 0.10 0.12 -0.27 0.02 0.14 0.07 16 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 0.01 17 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 0.01 0.06 -0.06 18 1 0.02 -0.11 0.08 -0.10 0.12 0.27 0.02 -0.14 0.07 19 8 0.04 0.02 0.00 -0.07 -0.04 0.05 -0.09 -0.03 0.09 20 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 -0.09 0.03 0.09 21 6 -0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.19 22 1 0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 -0.21 23 1 -0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 0.24 31 32 33 A A A Frequencies -- 1155.0843 1169.3512 1191.2110 Red. masses -- 1.2971 1.0812 2.0008 Frc consts -- 1.0197 0.8711 1.6727 IR Inten -- 26.4974 8.3663 110.9436 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 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 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 5 1 -0.22 0.43 0.14 -0.16 0.30 0.08 0.05 -0.10 -0.04 6 1 -0.22 -0.43 0.14 -0.16 -0.30 0.08 0.05 0.10 -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 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 14 1 -0.01 0.11 0.08 0.01 0.01 -0.02 0.00 0.04 0.04 15 1 0.00 -0.05 -0.04 -0.01 0.34 0.25 -0.01 0.04 0.04 16 6 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.01 -0.11 0.08 0.01 -0.01 -0.02 0.00 -0.04 0.04 18 1 0.00 0.05 -0.04 -0.01 -0.34 0.25 -0.01 -0.04 0.04 19 8 -0.02 -0.01 0.04 0.01 0.01 -0.01 0.11 0.00 -0.02 20 8 -0.02 0.01 0.04 0.01 -0.01 -0.01 0.11 0.00 -0.02 21 6 -0.02 0.00 -0.09 0.01 0.00 0.03 -0.21 0.00 -0.04 22 1 0.29 0.00 -0.12 -0.09 0.00 0.04 0.49 0.00 -0.13 23 1 -0.11 0.00 0.26 0.04 0.00 -0.09 -0.36 0.00 0.62 34 35 36 A A A Frequencies -- 1208.3854 1219.2643 1268.6845 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3817 0.0096 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 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 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 5 1 0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 6 1 0.13 0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 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 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 14 1 -0.02 0.40 0.34 0.00 0.00 0.01 -0.04 0.40 0.13 15 1 -0.01 -0.02 -0.05 -0.01 0.01 0.01 -0.04 -0.39 -0.10 16 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 17 1 -0.02 -0.40 0.34 0.00 0.00 -0.01 0.04 0.40 -0.13 18 1 -0.01 0.02 -0.05 0.01 0.01 -0.01 0.04 -0.39 0.10 19 8 0.00 0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 21 6 0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 23 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 37 38 39 A A A Frequencies -- 1289.1729 1303.4498 1326.1215 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0141 0.5972 0.2786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 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 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 5 1 -0.08 0.14 0.07 -0.04 0.04 0.02 0.11 -0.13 -0.05 6 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 -0.11 -0.13 0.05 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 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 14 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.23 0.15 15 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 -0.21 -0.11 16 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 17 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.23 -0.15 18 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 -0.21 0.11 19 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 20 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 40 41 42 A A A Frequencies -- 1338.2082 1348.1804 1372.8831 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 -0.03 0.02 0.01 -0.02 0.01 0.01 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 0.02 0.04 -0.01 0.03 0.02 -0.01 -0.02 -0.01 0.01 5 1 0.13 -0.22 -0.07 0.07 -0.15 -0.04 -0.03 0.03 0.03 6 1 -0.13 -0.22 0.07 -0.07 -0.15 0.04 -0.03 -0.03 0.03 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 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 -0.05 -0.02 14 1 0.01 0.15 0.12 0.00 0.18 0.17 -0.01 0.19 0.20 15 1 -0.02 0.05 0.05 -0.03 0.37 0.29 0.00 0.08 0.06 16 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 0.05 -0.02 17 1 -0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 -0.19 0.20 18 1 0.02 0.05 -0.05 0.03 0.37 -0.29 0.00 -0.08 0.06 19 8 0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.02 0.01 20 8 -0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 0.05 0.00 -0.02 0.00 0.04 43 44 45 A A A Frequencies -- 1379.6316 1394.4731 1397.2958 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2734 0.2831 1.3808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.07 -0.03 -0.04 -0.01 0.01 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 0.00 -0.01 0.00 -0.07 -0.03 0.04 -0.01 -0.01 0.01 5 1 0.00 0.02 0.00 -0.10 0.26 0.05 -0.02 0.02 0.00 6 1 0.00 -0.02 0.00 0.10 0.26 -0.05 -0.02 -0.02 0.00 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 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 -0.06 -0.01 14 1 0.01 -0.13 -0.10 -0.01 0.10 0.10 0.01 0.14 0.19 15 1 0.02 -0.20 -0.21 0.02 -0.08 -0.07 -0.03 0.11 0.15 16 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 0.06 -0.01 17 1 0.01 0.13 -0.10 0.01 0.10 -0.10 0.01 -0.14 0.19 18 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 -0.03 -0.11 0.15 19 8 -0.01 -0.02 0.02 0.02 0.01 -0.03 -0.01 0.00 0.01 20 8 -0.01 0.02 0.02 -0.02 0.01 0.03 -0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 23 1 0.02 0.00 -0.03 0.00 -0.20 0.00 0.02 0.00 -0.04 46 47 48 A A A Frequencies -- 1410.5423 1458.0902 1523.1327 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7547 1.5991 1.4687 IR Inten -- 0.5753 9.2596 1.1223 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 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 -0.08 -0.06 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.20 0.42 0.11 0.01 -0.02 0.00 0.01 -0.01 0.00 6 1 0.20 0.42 -0.11 -0.01 -0.02 0.00 -0.01 -0.01 0.00 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 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 14 1 -0.01 0.16 0.11 0.00 0.01 0.00 -0.29 0.27 -0.32 15 1 -0.01 0.16 0.11 0.00 0.01 0.01 0.32 0.24 -0.28 16 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 17 1 0.01 0.16 -0.11 0.00 0.01 0.00 0.29 0.27 0.32 18 1 0.01 0.16 -0.11 0.00 0.01 -0.01 -0.32 0.24 0.28 19 8 0.00 0.00 0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 -0.71 0.00 0.00 -0.01 0.00 23 1 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9171 1590.5889 1688.6082 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6309 9.6110 IR Inten -- 6.4812 4.9291 1.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 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 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 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 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 14 1 0.29 -0.26 0.31 0.05 -0.05 0.04 0.04 -0.01 0.06 15 1 -0.32 -0.24 0.27 -0.05 -0.03 0.04 -0.04 0.00 0.05 16 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 17 1 0.29 0.26 0.31 0.05 0.05 0.04 0.04 0.01 0.06 18 1 -0.32 0.24 0.27 -0.05 0.03 0.05 -0.04 0.00 0.05 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 0.11 0.00 -0.02 -0.70 0.00 0.07 0.00 0.00 0.00 23 1 0.02 0.00 -0.11 -0.13 0.00 0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.4016 3066.3905 3068.2861 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8762 6.0788 IR Inten -- 101.8130 16.5017 90.0417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 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 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.03 0.04 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.40 0.16 -0.19 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.40 0.17 -0.25 -0.02 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 17 1 -0.01 0.00 0.01 -0.40 0.16 0.19 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.40 0.17 0.26 -0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 0.04 22 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 23 1 0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 55 56 57 A A A Frequencies -- 3073.5031 3076.0715 3087.1013 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7466 33.7157 75.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 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 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 14 1 0.06 0.02 -0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 15 1 -0.06 0.02 -0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 16 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 17 1 -0.06 0.02 0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 18 1 0.06 0.03 0.04 0.38 0.16 0.24 0.09 0.04 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 58 59 60 A A A Frequencies -- 3095.8736 3099.6146 3100.3881 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1601 IR Inten -- 81.2358 0.1997 5.4914 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.06 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 6 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 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 0.00 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 0.01 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 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 14 1 0.08 0.03 -0.04 -0.42 -0.18 0.22 0.11 0.04 -0.05 15 1 -0.05 0.02 -0.03 -0.37 0.17 -0.25 -0.09 0.04 -0.06 16 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 17 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 0.11 -0.04 -0.05 18 1 0.05 0.02 0.03 0.37 0.17 0.26 -0.09 -0.04 -0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 61 62 63 A A A Frequencies -- 3119.0273 3183.2206 3205.5112 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4636 8.3747 31.6057 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.05 0.04 0.02 5 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.40 -0.26 6 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 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 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 -0.01 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 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.213591528.159891667.68773 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): 2.01150 1.18099 1.08218 Zero-point vibrational energy 525835.0 (Joules/Mol) 125.67758 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.29 229.82 340.47 360.26 503.51 (Kelvin) 527.84 571.60 703.73 840.88 893.64 919.17 1031.64 1070.44 1141.61 1147.24 1198.16 1201.73 1252.18 1370.31 1384.86 1387.16 1420.92 1438.05 1474.99 1481.66 1513.81 1534.69 1571.99 1607.83 1637.55 1661.91 1682.43 1713.88 1738.59 1754.25 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.27 1984.98 2006.33 2010.39 2029.45 2097.86 2191.45 2217.03 2288.50 2429.53 4291.01 4411.85 4414.57 4422.08 4425.78 4441.64 4454.27 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208325 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167559 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376555 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417321 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.785 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 17.602 Vibration 1 0.606 1.942 3.281 Vibration 2 0.622 1.892 2.553 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 0.847653D-77 -77.071782 -177.464336 Total V=0 0.112309D+16 15.050415 34.654862 Vib (Bot) 0.212424D-90 -90.672797 -208.781831 Vib (Bot) 1 0.187375D+01 0.272712 0.627943 Vib (Bot) 2 0.126573D+01 0.102342 0.235652 Vib (Bot) 3 0.829875D+00 -0.080988 -0.186481 Vib (Bot) 4 0.779304D+00 -0.108293 -0.249353 Vib (Bot) 5 0.527223D+00 -0.278006 -0.640132 Vib (Bot) 6 0.497313D+00 -0.303370 -0.698536 Vib (Bot) 7 0.449533D+00 -0.347238 -0.799545 Vib (Bot) 8 0.339248D+00 -0.469482 -1.081023 Vib (Bot) 9 0.259571D+00 -0.585744 -1.348725 Vib (V=0) 0.281449D+02 1.449400 3.337367 Vib (V=0) 1 0.243932D+01 0.387268 0.891718 Vib (V=0) 2 0.186091D+01 0.269726 0.621067 Vib (V=0) 3 0.146886D+01 0.166981 0.384487 Vib (V=0) 4 0.142591D+01 0.154093 0.354813 Vib (V=0) 5 0.122661D+01 0.088707 0.204255 Vib (V=0) 6 0.120521D+01 0.081062 0.186653 Vib (V=0) 7 0.117237D+01 0.069064 0.159027 Vib (V=0) 8 0.110423D+01 0.043058 0.099145 Vib (V=0) 9 0.106336D+01 0.026681 0.061436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541298D+06 5.733436 13.201724 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069899 0.000047043 0.000038668 2 6 0.000071766 -0.000032126 -0.000027619 3 6 0.000072886 0.000033355 -0.000025502 4 6 -0.000069702 -0.000046819 0.000038302 5 1 -0.000000488 0.000008628 -0.000004503 6 1 -0.000000557 -0.000008576 -0.000004612 7 6 -0.000052494 0.000086465 -0.000021791 8 1 -0.000019931 -0.000014722 0.000026977 9 6 -0.000055357 -0.000087835 -0.000019044 10 1 -0.000018862 0.000013439 0.000027673 11 1 -0.000000455 0.000013230 0.000003489 12 1 -0.000000195 -0.000013315 0.000003942 13 6 0.000002906 0.000059542 0.000020753 14 1 0.000043187 -0.000008838 -0.000009543 15 1 -0.000010367 -0.000010924 0.000020519 16 6 0.000002058 -0.000059550 0.000023163 17 1 0.000043367 0.000008539 -0.000010450 18 1 -0.000010162 0.000010548 0.000020097 19 8 0.000074024 0.000090561 -0.000079489 20 8 0.000072986 -0.000087226 -0.000084737 21 6 -0.000227171 -0.000001413 0.000206031 22 1 0.000059151 0.000000941 -0.000115671 23 1 0.000093308 -0.000000947 -0.000026654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227171 RMS 0.000057748 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109355 RMS 0.000024707 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 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04109 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 0.09558 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11252 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25538 0.26824 Eigenvalues --- 0.27085 0.29636 0.30007 0.31822 0.32072 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= 71.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049105 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R2 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R5 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R6 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R7 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R8 2.93124 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R11 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R12 2.06805 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R13 2.93783 0.00007 0.00000 0.00038 0.00038 2.93822 R14 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R15 2.06806 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R16 2.69873 -0.00005 0.00000 -0.00020 -0.00020 2.69854 R17 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R18 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R19 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R20 2.06901 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R21 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R22 2.66896 0.00009 0.00000 0.00041 0.00041 2.66936 R23 2.66897 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R25 2.07299 -0.00008 0.00000 -0.00037 -0.00037 2.07262 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A3 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A4 1.85620 0.00000 0.00000 -0.00009 -0.00009 1.85611 A5 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A6 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A7 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A8 1.89968 0.00004 0.00000 0.00027 0.00027 1.89995 A9 1.93285 0.00000 0.00000 -0.00012 -0.00013 1.93273 A10 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A11 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A12 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A13 1.91868 -0.00002 0.00000 -0.00006 -0.00006 1.91862 A14 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A15 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A16 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A17 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A18 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A19 1.91030 0.00001 0.00000 -0.00001 -0.00001 1.91030 A20 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A21 1.98789 0.00001 0.00000 0.00036 0.00036 1.98825 A22 1.95307 0.00000 0.00000 -0.00005 -0.00005 1.95302 A23 1.86949 -0.00002 0.00000 -0.00017 -0.00017 1.86932 A24 1.83113 0.00002 0.00000 0.00000 0.00000 1.83113 A25 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A26 1.91034 0.00001 0.00000 -0.00004 -0.00004 1.91030 A27 1.98784 0.00001 0.00000 0.00041 0.00041 1.98825 A28 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A29 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A30 1.86951 -0.00002 0.00000 -0.00018 -0.00018 1.86932 A31 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A32 1.90203 0.00001 0.00000 0.00004 0.00004 1.90208 A33 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A34 1.86677 -0.00001 0.00000 -0.00031 -0.00031 1.86646 A35 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A36 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A37 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A38 1.90259 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A39 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A40 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A41 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A42 1.86675 -0.00001 0.00000 -0.00029 -0.00029 1.86646 A43 1.90428 -0.00002 0.00000 -0.00027 -0.00027 1.90401 A44 1.90428 -0.00002 0.00000 -0.00027 -0.00027 1.90401 A45 1.89052 0.00000 0.00000 -0.00025 -0.00025 1.89027 A46 1.92854 -0.00002 0.00000 -0.00017 -0.00017 1.92838 A47 1.90356 -0.00001 0.00000 -0.00015 -0.00015 1.90341 A48 1.92851 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A49 1.90359 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A50 1.90873 0.00006 0.00000 0.00086 0.00086 1.90958 D1 -1.02904 -0.00002 0.00000 -0.00024 -0.00024 -1.02928 D2 -3.13291 0.00000 0.00000 -0.00014 -0.00014 -3.13305 D3 1.00825 0.00001 0.00000 0.00002 0.00002 1.00827 D4 2.12765 -0.00002 0.00000 -0.00040 -0.00040 2.12724 D5 0.02378 0.00000 0.00000 -0.00030 -0.00030 0.02348 D6 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D9 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -1.17193 0.00001 0.00000 0.00026 0.00026 -1.17167 D12 0.97524 0.00000 0.00000 0.00011 0.00011 0.97534 D13 3.01934 0.00002 0.00000 0.00024 0.00024 3.01958 D14 0.96325 0.00000 0.00000 0.00021 0.00021 0.96346 D15 3.11042 0.00000 0.00000 0.00006 0.00006 3.11048 D16 -1.12866 0.00001 0.00000 0.00020 0.00020 -1.12847 D17 3.08307 0.00001 0.00000 0.00020 0.00020 3.08327 D18 -1.05294 0.00001 0.00000 0.00005 0.00005 -1.05290 D19 0.99116 0.00002 0.00000 0.00018 0.00018 0.99134 D20 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D21 -3.08731 -0.00001 0.00000 -0.00024 -0.00024 -3.08754 D22 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D23 1.05257 0.00001 0.00000 0.00000 0.00000 1.05257 D24 -1.07840 -0.00001 0.00000 -0.00022 -0.00022 -1.07862 D25 -3.11003 0.00001 0.00000 0.00016 0.00015 -3.10988 D26 -3.11947 0.00001 0.00000 0.00004 0.00004 -3.11944 D27 1.03274 0.00000 0.00000 -0.00018 -0.00018 1.03256 D28 -0.99889 0.00001 0.00000 0.00019 0.00019 -0.99870 D29 1.02903 0.00002 0.00000 0.00024 0.00024 1.02928 D30 -2.12767 0.00002 0.00000 0.00042 0.00042 -2.12724 D31 3.13293 0.00000 0.00000 0.00012 0.00012 3.13305 D32 -0.02377 0.00000 0.00000 0.00030 0.00030 -0.02348 D33 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D34 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11839 D35 -0.97516 0.00000 0.00000 -0.00018 -0.00018 -0.97534 D36 1.17202 -0.00001 0.00000 -0.00035 -0.00035 1.17167 D37 -3.01925 -0.00002 0.00000 -0.00034 -0.00034 -3.01958 D38 -3.11037 0.00000 0.00000 -0.00011 -0.00011 -3.11048 D39 -0.96318 0.00000 0.00000 -0.00028 -0.00028 -0.96346 D40 1.12874 -0.00001 0.00000 -0.00027 -0.00027 1.12847 D41 1.05301 -0.00001 0.00000 -0.00012 -0.00012 1.05290 D42 -3.08299 -0.00001 0.00000 -0.00028 -0.00028 -3.08327 D43 -0.99107 -0.00002 0.00000 -0.00027 -0.00027 -0.99134 D44 3.08731 0.00001 0.00000 0.00024 0.00024 3.08754 D45 -1.16423 0.00000 0.00000 -0.00014 -0.00014 -1.16438 D46 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D47 1.07839 0.00001 0.00000 0.00023 0.00023 1.07862 D48 3.11003 -0.00001 0.00000 -0.00015 -0.00015 3.10988 D49 -1.05257 -0.00001 0.00000 0.00001 0.00001 -1.05257 D50 -1.03275 0.00000 0.00000 0.00018 0.00018 -1.03256 D51 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D52 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D53 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D54 -2.12171 0.00000 0.00000 0.00022 0.00022 -2.12149 D55 2.14026 0.00001 0.00000 0.00046 0.00046 2.14072 D56 2.12157 0.00000 0.00000 -0.00008 -0.00008 2.12149 D57 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D58 -2.02131 0.00001 0.00000 0.00033 0.00033 -2.02097 D59 -2.14041 -0.00001 0.00000 -0.00031 -0.00031 -2.14072 D60 2.02111 -0.00001 0.00000 -0.00013 -0.00013 2.02097 D61 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D62 -1.89029 0.00001 0.00000 0.00111 0.00111 -1.88918 D63 2.27811 0.00000 0.00000 0.00101 0.00101 2.27911 D64 0.19986 0.00000 0.00000 0.00114 0.00114 0.20101 D65 1.89044 -0.00001 0.00000 -0.00126 -0.00126 1.88918 D66 -0.19969 0.00000 0.00000 -0.00132 -0.00132 -0.20101 D67 -2.27793 0.00000 0.00000 -0.00118 -0.00118 -2.27911 D68 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D69 2.10576 0.00000 0.00000 0.00004 0.00004 2.10580 D70 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D71 -2.10576 0.00000 0.00000 -0.00004 -0.00004 -2.10580 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 2.07756 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D74 2.09986 0.00001 0.00000 0.00013 0.00013 2.09998 D75 -2.07756 0.00001 0.00000 0.00016 0.00016 -2.07740 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 -0.33369 0.00001 0.00000 -0.00201 -0.00201 -0.33571 D78 1.78106 -0.00004 0.00000 -0.00244 -0.00244 1.77862 D79 -2.40346 0.00002 0.00000 -0.00158 -0.00158 -2.40504 D80 0.33362 -0.00001 0.00000 0.00209 0.00209 0.33570 D81 -1.78116 0.00004 0.00000 0.00253 0.00253 -1.77862 D82 2.40337 -0.00002 0.00000 0.00167 0.00167 2.40504 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 9 minutes 55.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 13:31:47 2018.