Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10025756/Gau-9153.inp" -scrdir="/home/scan-user-1/run/10025756/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9154. 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: ES64L-G09RevD.01 24-Apr-2013 6-Feb-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3566676.cx1b/rwf ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.79121 0.51648 0. C -2.79116 1.85853 -0.00015 C -4.01955 2.49 0.62892 C -4.01965 -0.11476 0.6292 H -2.01074 -0.12088 -0.38355 H -2.01066 2.49575 -0.38385 H -3.99405 3.59677 0.61766 H -3.99423 -1.22153 0.61821 C -4.11932 0.41571 2.08296 H -5.03809 0.02101 2.55268 H -3.27275 0.02857 2.6757 C -4.11924 1.95986 2.0828 H -3.2726 2.34702 2.67543 H -5.03795 2.35475 2.55247 C -7.10694 1.18766 0.99525 H -8.16206 1.1877 0.68627 H -6.93094 1.18767 2.08019 O -6.48776 2.34539 0.40722 O -6.48785 0.02987 0.40724 C -5.23016 1.9663 -0.19231 H -5.2683 2.41846 -1.20173 C -5.23018 0.40885 -0.1922 H -5.26823 -0.04345 -1.20156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 estimate D2E/DX2 ! ! R2 R(1,4) 1.5177 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5177 estimate D2E/DX2 ! ! R5 R(2,6) 1.0782 estimate D2E/DX2 ! ! R6 R(3,7) 1.1071 estimate D2E/DX2 ! ! R7 R(3,12) 1.5507 estimate D2E/DX2 ! ! R8 R(3,20) 1.5538 estimate D2E/DX2 ! ! R9 R(4,8) 1.1071 estimate D2E/DX2 ! ! R10 R(4,9) 1.5507 estimate D2E/DX2 ! ! R11 R(4,22) 1.5538 estimate D2E/DX2 ! ! R12 R(9,10) 1.1048 estimate D2E/DX2 ! ! R13 R(9,11) 1.1036 estimate D2E/DX2 ! ! R14 R(9,12) 1.5441 estimate D2E/DX2 ! ! R15 R(12,13) 1.1036 estimate D2E/DX2 ! ! R16 R(12,14) 1.1048 estimate D2E/DX2 ! ! R17 R(15,16) 1.0994 estimate D2E/DX2 ! ! R18 R(15,17) 1.0991 estimate D2E/DX2 ! ! R19 R(15,18) 1.4386 estimate D2E/DX2 ! ! R20 R(15,19) 1.4386 estimate D2E/DX2 ! ! R21 R(18,20) 1.4439 estimate D2E/DX2 ! ! R22 R(19,22) 1.4438 estimate D2E/DX2 ! ! R23 R(20,21) 1.1067 estimate D2E/DX2 ! ! R24 R(20,22) 1.5574 estimate D2E/DX2 ! ! R25 R(22,23) 1.1067 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5817 estimate D2E/DX2 ! ! A2 A(2,1,5) 126.2338 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.1779 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.5821 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.2339 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.1775 estimate D2E/DX2 ! ! A7 A(2,3,7) 113.146 estimate D2E/DX2 ! ! A8 A(2,3,12) 107.3608 estimate D2E/DX2 ! ! A9 A(2,3,20) 105.742 estimate D2E/DX2 ! ! A10 A(7,3,12) 110.657 estimate D2E/DX2 ! ! A11 A(7,3,20) 110.4577 estimate D2E/DX2 ! ! A12 A(12,3,20) 109.282 estimate D2E/DX2 ! ! A13 A(1,4,8) 113.1468 estimate D2E/DX2 ! ! A14 A(1,4,9) 107.3616 estimate D2E/DX2 ! ! A15 A(1,4,22) 105.7399 estimate D2E/DX2 ! ! A16 A(8,4,9) 110.6561 estimate D2E/DX2 ! ! A17 A(8,4,22) 110.4579 estimate D2E/DX2 ! ! A18 A(9,4,22) 109.2833 estimate D2E/DX2 ! ! A19 A(4,9,10) 109.258 estimate D2E/DX2 ! ! A20 A(4,9,11) 109.5248 estimate D2E/DX2 ! ! A21 A(4,9,12) 109.9973 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.5146 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.9374 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.5373 estimate D2E/DX2 ! ! A25 A(3,12,9) 109.9968 estimate D2E/DX2 ! ! A26 A(3,12,13) 109.5248 estimate D2E/DX2 ! ! A27 A(3,12,14) 109.2586 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.5371 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.9374 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.5148 estimate D2E/DX2 ! ! A31 A(16,15,17) 115.5368 estimate D2E/DX2 ! ! A32 A(16,15,18) 107.3472 estimate D2E/DX2 ! ! A33 A(16,15,19) 107.3472 estimate D2E/DX2 ! ! A34 A(17,15,18) 109.5454 estimate D2E/DX2 ! ! A35 A(17,15,19) 109.5459 estimate D2E/DX2 ! ! A36 A(18,15,19) 107.1808 estimate D2E/DX2 ! ! A37 A(15,18,20) 109.4705 estimate D2E/DX2 ! ! A38 A(15,19,22) 109.4699 estimate D2E/DX2 ! ! A39 A(3,20,18) 111.7572 estimate D2E/DX2 ! ! A40 A(3,20,21) 111.7903 estimate D2E/DX2 ! ! A41 A(3,20,22) 109.6954 estimate D2E/DX2 ! ! A42 A(18,20,21) 103.9715 estimate D2E/DX2 ! ! A43 A(18,20,22) 105.2194 estimate D2E/DX2 ! ! A44 A(21,20,22) 114.1183 estimate D2E/DX2 ! ! A45 A(4,22,19) 111.7587 estimate D2E/DX2 ! ! A46 A(4,22,20) 109.6952 estimate D2E/DX2 ! ! A47 A(4,22,23) 111.79 estimate D2E/DX2 ! ! A48 A(19,22,20) 105.2195 estimate D2E/DX2 ! ! A49 A(19,22,23) 103.9708 estimate D2E/DX2 ! ! A50 A(20,22,23) 114.1181 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0002 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 179.0563 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -179.0551 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.001 estimate D2E/DX2 ! ! D5 D(2,1,4,8) -179.904 estimate D2E/DX2 ! ! D6 D(2,1,4,9) -57.5187 estimate D2E/DX2 ! ! D7 D(2,1,4,22) 59.071 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.7767 estimate D2E/DX2 ! ! D9 D(5,1,4,9) 121.6086 estimate D2E/DX2 ! ! D10 D(5,1,4,22) -121.8018 estimate D2E/DX2 ! ! D11 D(1,2,3,7) 179.9044 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 57.5191 estimate D2E/DX2 ! ! D13 D(1,2,3,20) -59.0698 estimate D2E/DX2 ! ! D14 D(6,2,3,7) 0.7764 estimate D2E/DX2 ! ! D15 D(6,2,3,12) -121.6089 estimate D2E/DX2 ! ! D16 D(6,2,3,20) 121.8022 estimate D2E/DX2 ! ! D17 D(2,3,12,9) -54.7204 estimate D2E/DX2 ! ! D18 D(2,3,12,13) 66.9573 estimate D2E/DX2 ! ! D19 D(2,3,12,14) -176.7231 estimate D2E/DX2 ! ! D20 D(7,3,12,9) -178.6379 estimate D2E/DX2 ! ! D21 D(7,3,12,13) -56.9603 estimate D2E/DX2 ! ! D22 D(7,3,12,14) 59.3594 estimate D2E/DX2 ! ! D23 D(20,3,12,9) 59.5171 estimate D2E/DX2 ! ! D24 D(20,3,12,13) -178.8052 estimate D2E/DX2 ! ! D25 D(20,3,12,14) -62.4856 estimate D2E/DX2 ! ! D26 D(2,3,20,18) 172.2446 estimate D2E/DX2 ! ! D27 D(2,3,20,21) -71.6825 estimate D2E/DX2 ! ! D28 D(2,3,20,22) 55.9441 estimate D2E/DX2 ! ! D29 D(7,3,20,18) -65.0011 estimate D2E/DX2 ! ! D30 D(7,3,20,21) 51.0717 estimate D2E/DX2 ! ! D31 D(7,3,20,22) 178.6984 estimate D2E/DX2 ! ! D32 D(12,3,20,18) 56.9639 estimate D2E/DX2 ! ! D33 D(12,3,20,21) 173.0368 estimate D2E/DX2 ! ! D34 D(12,3,20,22) -59.3366 estimate D2E/DX2 ! ! D35 D(1,4,9,10) 176.7204 estimate D2E/DX2 ! ! D36 D(1,4,9,11) -66.9605 estimate D2E/DX2 ! ! D37 D(1,4,9,12) 54.7178 estimate D2E/DX2 ! ! D38 D(8,4,9,10) -59.3612 estimate D2E/DX2 ! ! D39 D(8,4,9,11) 56.9579 estimate D2E/DX2 ! ! D40 D(8,4,9,12) 178.6362 estimate D2E/DX2 ! ! D41 D(22,4,9,10) 62.4843 estimate D2E/DX2 ! ! D42 D(22,4,9,11) 178.8034 estimate D2E/DX2 ! ! D43 D(22,4,9,12) -59.5183 estimate D2E/DX2 ! ! D44 D(1,4,22,19) -172.2522 estimate D2E/DX2 ! ! D45 D(1,4,22,20) -55.951 estimate D2E/DX2 ! ! D46 D(1,4,22,23) 71.675 estimate D2E/DX2 ! ! D47 D(8,4,22,19) 64.9938 estimate D2E/DX2 ! ! D48 D(8,4,22,20) -178.7049 estimate D2E/DX2 ! ! D49 D(8,4,22,23) -51.079 estimate D2E/DX2 ! ! D50 D(9,4,22,19) -56.9711 estimate D2E/DX2 ! ! D51 D(9,4,22,20) 59.3301 estimate D2E/DX2 ! ! D52 D(9,4,22,23) -173.0439 estimate D2E/DX2 ! ! D53 D(4,9,12,3) 0.0018 estimate D2E/DX2 ! ! D54 D(4,9,12,13) -121.0706 estimate D2E/DX2 ! ! D55 D(4,9,12,14) 121.0021 estimate D2E/DX2 ! ! D56 D(10,9,12,3) -120.998 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 117.9295 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 0.0022 estimate D2E/DX2 ! ! D59 D(11,9,12,3) 121.0748 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 0.0023 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -117.925 estimate D2E/DX2 ! ! D62 D(16,15,18,20) -133.5319 estimate D2E/DX2 ! ! D63 D(17,15,18,20) 100.3009 estimate D2E/DX2 ! ! D64 D(19,15,18,20) -18.4737 estimate D2E/DX2 ! ! D65 D(16,15,19,22) 133.5362 estimate D2E/DX2 ! ! D66 D(17,15,19,22) -100.2964 estimate D2E/DX2 ! ! D67 D(18,15,19,22) 18.4779 estimate D2E/DX2 ! ! D68 D(15,18,20,3) -107.7529 estimate D2E/DX2 ! ! D69 D(15,18,20,21) 131.5056 estimate D2E/DX2 ! ! D70 D(15,18,20,22) 11.2359 estimate D2E/DX2 ! ! D71 D(15,19,22,4) 107.7432 estimate D2E/DX2 ! ! D72 D(15,19,22,20) -11.2462 estimate D2E/DX2 ! ! D73 D(15,19,22,23) -131.5154 estimate D2E/DX2 ! ! D74 D(3,20,22,4) 0.0046 estimate D2E/DX2 ! ! D75 D(3,20,22,19) 120.3643 estimate D2E/DX2 ! ! D76 D(3,20,22,23) -126.3114 estimate D2E/DX2 ! ! D77 D(18,20,22,4) -120.3535 estimate D2E/DX2 ! ! D78 D(18,20,22,19) 0.0062 estimate D2E/DX2 ! ! D79 D(18,20,22,23) 113.3305 estimate D2E/DX2 ! ! D80 D(21,20,22,4) 126.3214 estimate D2E/DX2 ! ! D81 D(21,20,22,19) -113.3189 estimate D2E/DX2 ! ! D82 D(21,20,22,23) 0.0054 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 -2.791209 0.516484 0.000000 2 6 0 -2.791165 1.858531 -0.000147 3 6 0 -4.019555 2.489999 0.628921 4 6 0 -4.019647 -0.114758 0.629204 5 1 0 -2.010741 -0.120875 -0.383548 6 1 0 -2.010663 2.495755 -0.383848 7 1 0 -3.994050 3.596767 0.617664 8 1 0 -3.994229 -1.221531 0.618206 9 6 0 -4.119319 0.415709 2.082962 10 1 0 -5.038089 0.021012 2.552681 11 1 0 -3.272752 0.028571 2.675702 12 6 0 -4.119237 1.959857 2.082801 13 1 0 -3.272603 2.347025 2.675427 14 1 0 -5.037948 2.354749 2.552474 15 6 0 -7.106945 1.187664 0.995250 16 1 0 -8.162064 1.187702 0.686273 17 1 0 -6.930936 1.187674 2.080185 18 8 0 -6.487764 2.345392 0.407216 19 8 0 -6.487855 0.029875 0.407240 20 6 0 -5.230162 1.966300 -0.192310 21 1 0 -5.268297 2.418461 -1.201732 22 6 0 -5.230181 0.408852 -0.192201 23 1 0 -5.268232 -0.043445 -1.201563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342047 0.000000 3 C 2.408140 1.517702 0.000000 4 C 1.517704 2.408136 2.604757 0.000000 5 H 1.078177 2.161968 3.446315 2.249757 0.000000 6 H 2.161968 1.078176 2.249751 3.446312 2.616630 7 H 3.363997 2.202291 1.107119 3.711631 4.330912 8 H 2.202302 3.364001 3.711632 1.107119 2.479754 9 C 2.472400 2.860956 2.535127 1.550723 3.289026 10 H 3.436589 3.865498 3.291529 2.180693 4.219764 11 H 2.762123 3.277323 3.287196 2.183243 3.312705 12 C 2.860952 2.472390 1.550727 2.535131 3.854618 13 H 3.277275 2.762083 2.183247 3.287169 4.127972 14 H 3.865511 3.436588 2.180705 3.291560 4.890084 15 C 4.479574 4.479602 3.370794 3.370712 5.439178 16 H 5.455968 5.455982 4.342770 4.342727 6.379315 17 H 4.681347 4.681403 3.504049 3.503895 5.656023 18 O 4.144303 3.750710 2.482362 3.491879 5.172187 19 O 3.750710 4.144329 3.491970 2.482385 4.548914 20 C 2.843843 2.448928 1.553786 2.543823 3.841555 21 H 3.346288 2.809539 2.217152 3.365806 4.210620 22 C 2.448900 2.843810 2.543822 1.553791 3.268336 23 H 2.809434 3.346158 3.365740 2.217151 3.359523 6 7 8 9 10 6 H 0.000000 7 H 2.479733 0.000000 8 H 4.330919 4.818298 0.000000 9 C 3.854630 3.504557 2.200389 0.000000 10 H 4.890078 4.197658 2.525025 1.104790 0.000000 11 H 4.128040 4.181843 2.513280 1.103582 1.769634 12 C 3.289016 2.200403 3.504553 1.544148 2.196405 13 H 3.312669 2.513310 4.181805 2.190416 2.922729 14 H 4.219754 2.525039 4.197680 2.196405 2.333737 15 C 5.439219 3.954297 3.954160 3.271841 2.840217 16 H 6.379333 4.814628 4.814549 4.346320 3.821500 17 H 5.656114 4.070380 4.070123 2.915669 2.273153 18 O 4.548937 2.798006 4.357198 3.484442 3.479557 19 O 5.172198 4.357300 2.797980 2.926922 2.589366 20 C 3.268361 2.200558 3.513792 2.969035 3.369868 21 H 3.359626 2.514421 4.264383 4.015019 4.460535 22 C 3.841509 3.513788 2.200565 2.531882 2.778794 23 H 4.210457 4.264302 2.514464 3.509833 3.761844 11 12 13 14 15 11 H 0.000000 12 C 2.190419 0.000000 13 H 2.318454 1.103582 0.000000 14 H 2.922705 1.104791 1.769638 0.000000 15 C 4.343783 3.271918 4.343880 2.840384 0.000000 16 H 5.404330 4.346374 5.404405 3.821623 1.099428 17 H 3.883358 2.915806 3.883530 2.273439 1.099119 18 O 4.566179 2.926797 3.934723 2.589244 1.438577 19 O 3.934820 3.484636 4.566366 3.479842 1.438577 20 C 3.976398 2.531862 3.492979 2.778791 2.353484 21 H 4.972753 3.509817 4.361222 3.761806 3.118047 22 C 3.492994 2.969082 3.976420 3.369972 2.353472 23 H 4.361228 4.015029 4.972719 4.460623 3.118090 16 17 18 19 20 16 H 0.000000 17 H 1.859749 0.000000 18 O 2.054604 2.082195 0.000000 19 O 2.054604 2.082202 2.315517 0.000000 20 C 3.158191 2.943319 1.443851 2.385580 0.000000 21 H 3.667863 3.879457 2.020186 3.127532 1.106723 22 C 3.158205 2.943275 2.385582 1.443848 1.557448 23 H 3.667957 3.879447 3.127614 2.020174 2.249248 21 22 23 21 H 0.000000 22 C 2.249252 0.000000 23 H 2.461906 1.106721 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 -2.021353 0.671148 -0.658664 2 6 0 -2.021397 -0.670899 -0.658811 3 6 0 -0.793007 -1.302367 -0.029743 4 6 0 -0.792915 1.302390 -0.029460 5 1 0 -2.801821 1.308508 -1.042212 6 1 0 -2.801899 -1.308122 -1.042512 7 1 0 -0.818512 -2.409135 -0.041000 8 1 0 -0.818333 2.409163 -0.040458 9 6 0 -0.693243 0.771923 1.424298 10 1 0 0.225527 1.166620 1.894017 11 1 0 -1.539810 1.159061 2.017038 12 6 0 -0.693325 -0.772225 1.424137 13 1 0 -1.539959 -1.159393 2.016763 14 1 0 0.225386 -1.167117 1.893810 15 6 0 2.294383 -0.000032 0.336586 16 1 0 3.349502 -0.000070 0.027609 17 1 0 2.118374 -0.000042 1.421521 18 8 0 1.675202 -1.157760 -0.251448 19 8 0 1.675293 1.157757 -0.251424 20 6 0 0.417600 -0.778668 -0.850974 21 1 0 0.455735 -1.230829 -1.860396 22 6 0 0.417619 0.778780 -0.850865 23 1 0 0.455670 1.231077 -1.860227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949210 1.1849804 1.0822370 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.819803203671 1.268286631774 -1.244694596636 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 -3.819803203671 1.268286631774 -1.244694596636 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 -3.819803203671 1.268286631774 -1.244694596636 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.819803203671 1.268286631774 -1.244694596636 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.819886751252 -1.267814655673 -1.244972386378 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 -3.819886751252 -1.267814655673 -1.244972386378 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 -3.819886751252 -1.267814655673 -1.244972386378 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.819886751252 -1.267814655673 -1.244972386378 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.498566254913 -2.461116603141 -0.056206147416 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 -1.498566254913 -2.461116603141 -0.056206147416 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 -1.498566254913 -2.461116603141 -0.056206147416 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.498566254913 -2.461116603141 -0.056206147416 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.498391624471 2.461160769548 -0.055671354920 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.498391624471 2.461160769548 -0.055671354920 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.498391624471 2.461160769548 -0.055671354920 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.498391624471 2.461160769548 -0.055671354920 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.294673789360 2.472720822510 -1.969495275452 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 -5.294673789360 2.472720822510 -1.969495275452 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.294821967172 -2.471993268560 -1.970062193292 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 -5.294821967172 -2.471993268560 -1.970062193292 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.546764049503 -4.552605008188 -0.077478794494 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.546764049503 -4.552605008188 -0.077478794494 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.546424353745 4.552658638389 -0.076454562930 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.546424353745 4.552658638389 -0.076454562930 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.310038999315 1.458723387335 2.691533128571 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 26 SP 3 bf 70 - 73 -1.310038999315 1.458723387335 2.691533128571 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 27 SP 1 bf 74 - 77 -1.310038999315 1.458723387335 2.691533128571 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.310038999315 1.458723387335 2.691533128571 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.426184797328 2.204592349217 3.579173397984 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.426184797328 2.204592349217 3.579173397984 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.909818667173 2.190308435056 3.811649396578 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.909818667173 2.190308435056 3.811649396578 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.310194416670 -1.459293441284 2.691228882664 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 C12 Shell 34 SP 3 bf 89 - 92 -1.310194416670 -1.459293441284 2.691228882664 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 C12 Shell 35 SP 1 bf 93 - 96 -1.310194416670 -1.459293441284 2.691228882664 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.310194416670 -1.459293441284 2.691228882664 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.910100926750 -2.190934676593 3.811129721891 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.910100926750 -2.190934676593 3.811129721891 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.425917651009 -2.205531446923 3.578782224675 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 0.425917651009 -2.205531446923 3.578782224675 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.335755698303 -0.000061039224 0.636055337118 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.335755698303 -0.000061039224 0.636055337118 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.335755698303 -0.000061039224 0.636055337118 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.335755698303 -0.000061039224 0.636055337118 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 6.329641645895 -0.000133163008 0.052173425757 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 6.329641645895 -0.000133163008 0.052173425757 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 4.003146891376 -0.000079884074 2.686285359100 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 4.003146891376 -0.000079884074 2.686285359100 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 3.165672836871 -2.187849711220 -0.475167879707 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 50 SP 3 bf 127 - 130 3.165672836871 -2.187849711220 -0.475167879707 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 51 SP 1 bf 131 - 134 3.165672836871 -2.187849711220 -0.475167879707 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 3.165672836871 -2.187849711220 -0.475167879707 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.165845491458 2.187843274794 -0.475122526280 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 3.165845491458 2.187843274794 -0.475122526280 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 3.165845491458 2.187843274794 -0.475122526280 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.165845491458 2.187843274794 -0.475122526280 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 0.789149585587 -1.471469277566 -1.608107829252 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 C20 Shell 58 SP 3 bf 157 - 160 0.789149585587 -1.471469277566 -1.608107829252 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 C20 Shell 59 SP 1 bf 161 - 164 0.789149585587 -1.471469277566 -1.608107829252 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 0.789149585587 -1.471469277566 -1.608107829252 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 0.861214157021 -2.325929746894 -3.515638961761 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 0.861214157021 -2.325929746894 -3.515638961761 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 0.789185954156 1.471680908638 -1.607901849103 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 C22 Shell 64 SP 3 bf 174 - 177 0.789185954156 1.471680908638 -1.607901849103 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 C22 Shell 65 SP 1 bf 178 - 181 0.789185954156 1.471680908638 -1.607901849103 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 0.789185954156 1.471680908638 -1.607901849103 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.861092057922 2.326398358033 -3.515319598045 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.861092057922 2.326398358033 -3.515319598045 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 675.1489078298 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=164757679. 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) = -500.580171108 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 -10.27742 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19395 -10.19393 -10.18545 -10.18462 -10.18385 Alpha occ. eigenvalues -- -10.18365 -1.06639 -0.98003 -0.86155 -0.74917 Alpha occ. eigenvalues -- -0.74812 -0.74032 -0.63807 -0.61420 -0.59074 Alpha occ. eigenvalues -- -0.58676 -0.52513 -0.50803 -0.49501 -0.47925 Alpha occ. eigenvalues -- -0.44839 -0.43074 -0.42883 -0.40657 -0.40355 Alpha occ. eigenvalues -- -0.39715 -0.38518 -0.37263 -0.35266 -0.32932 Alpha occ. eigenvalues -- -0.32197 -0.30265 -0.30192 -0.26083 -0.25983 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07742 0.09618 0.10964 0.12297 Alpha virt. eigenvalues -- 0.13056 0.13834 0.14129 0.15496 0.17105 Alpha virt. eigenvalues -- 0.17110 0.17183 0.19826 0.20077 0.21004 Alpha virt. eigenvalues -- 0.21295 0.22476 0.22575 0.24148 0.24399 Alpha virt. eigenvalues -- 0.25305 0.27976 0.31423 0.34449 0.39522 Alpha virt. eigenvalues -- 0.42258 0.48624 0.49999 0.51478 0.53131 Alpha virt. eigenvalues -- 0.54811 0.55663 0.56263 0.59282 0.59885 Alpha virt. eigenvalues -- 0.60435 0.62277 0.63956 0.64070 0.66156 Alpha virt. eigenvalues -- 0.67636 0.67882 0.71031 0.71286 0.76818 Alpha virt. eigenvalues -- 0.79117 0.80530 0.80981 0.82925 0.83012 Alpha virt. eigenvalues -- 0.83962 0.84421 0.85294 0.85982 0.86572 Alpha virt. eigenvalues -- 0.88001 0.89808 0.91350 0.91365 0.93359 Alpha virt. eigenvalues -- 0.93764 0.94216 0.96163 1.03126 1.03661 Alpha virt. eigenvalues -- 1.07406 1.10331 1.11340 1.16169 1.17367 Alpha virt. eigenvalues -- 1.20417 1.22198 1.25961 1.30556 1.33182 Alpha virt. eigenvalues -- 1.37713 1.39371 1.49001 1.49425 1.53749 Alpha virt. eigenvalues -- 1.58189 1.58966 1.63600 1.64069 1.67748 Alpha virt. eigenvalues -- 1.69807 1.71824 1.73121 1.76147 1.77604 Alpha virt. eigenvalues -- 1.79279 1.82334 1.82693 1.86581 1.89710 Alpha virt. eigenvalues -- 1.92385 1.93223 1.96645 1.99088 2.00901 Alpha virt. eigenvalues -- 2.02538 2.04855 2.05068 2.07271 2.10162 Alpha virt. eigenvalues -- 2.11854 2.12478 2.18823 2.19882 2.20267 Alpha virt. eigenvalues -- 2.23605 2.25156 2.30642 2.35096 2.37163 Alpha virt. eigenvalues -- 2.38501 2.40626 2.42823 2.43784 2.44723 Alpha virt. eigenvalues -- 2.47306 2.53459 2.57489 2.60874 2.66165 Alpha virt. eigenvalues -- 2.66695 2.69713 2.69735 2.73109 2.77432 Alpha virt. eigenvalues -- 2.78650 2.82347 2.87196 2.89520 2.91327 Alpha virt. eigenvalues -- 2.99837 3.15203 3.99734 4.17103 4.18451 Alpha virt. eigenvalues -- 4.26438 4.28150 4.41683 4.42837 4.55721 Alpha virt. eigenvalues -- 4.56501 4.70943 5.02856 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14762 -10.27742 -10.24072 -10.24054 1 1 C 1S 0.00003 0.00002 -0.00002 -0.00009 0.00008 2 2S 0.00013 0.00007 -0.00008 -0.00022 0.00019 3 2PX 0.00003 0.00001 -0.00001 -0.00007 0.00009 4 2PY 0.00001 -0.00002 0.00005 0.00001 0.00004 5 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 6 3S -0.00110 -0.00028 0.00017 0.00057 0.00050 7 3PX -0.00063 -0.00014 0.00030 0.00022 0.00003 8 3PY 0.00027 -0.00011 -0.00027 0.00010 -0.00075 9 3PZ -0.00019 -0.00001 0.00013 0.00006 0.00001 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 11 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 12 4ZZ 0.00006 0.00005 -0.00003 -0.00011 0.00011 13 4XY 0.00000 -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 -0.00002 0.00002 -0.00002 -0.00009 -0.00008 17 2S -0.00009 0.00011 -0.00008 -0.00022 -0.00019 18 2PX -0.00002 0.00002 -0.00001 -0.00007 -0.00009 19 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00004 20 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 21 3S 0.00093 -0.00066 0.00017 0.00057 -0.00050 22 3PX 0.00053 -0.00036 0.00030 0.00022 -0.00003 23 3PY 0.00029 0.00001 0.00027 -0.00010 -0.00075 24 3PZ 0.00017 -0.00008 0.00013 0.00006 -0.00001 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 26 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 27 4ZZ -0.00004 0.00006 -0.00003 -0.00011 -0.00011 28 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 29 4XZ 0.00001 -0.00001 0.00002 -0.00005 -0.00007 30 4YZ -0.00001 0.00001 0.00000 -0.00006 -0.00003 31 3 C 1S 0.00000 0.00001 0.00006 0.00129 0.00123 32 2S -0.00001 0.00005 0.00022 -0.00023 -0.00062 33 2PX -0.00002 0.00005 0.00000 -0.00007 0.00024 34 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 35 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 36 3S -0.00046 0.00022 -0.00141 0.00331 0.00737 37 3PX 0.00012 -0.00031 -0.00033 0.00179 0.00265 38 3PY -0.00020 0.00008 -0.00080 0.00065 0.00254 39 3PZ -0.00005 -0.00026 -0.00060 -0.00052 -0.00021 40 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 41 4YY -0.00002 0.00002 0.00004 -0.00012 -0.00024 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00027 43 4XY 0.00002 -0.00003 -0.00003 0.00001 0.00006 44 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00007 45 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00001 46 4 C 1S 0.00001 0.00001 0.00006 0.00129 -0.00122 47 2S 0.00003 0.00004 0.00022 -0.00023 0.00062 48 2PX 0.00004 0.00004 0.00000 -0.00007 -0.00024 49 2PY -0.00001 0.00001 -0.00004 0.00006 -0.00006 50 2PZ 0.00001 0.00001 0.00002 0.00000 0.00026 51 3S 0.00051 0.00004 -0.00142 0.00332 -0.00736 52 3PX -0.00022 -0.00024 -0.00033 0.00180 -0.00265 53 3PY -0.00021 0.00000 0.00080 -0.00066 0.00254 54 3PZ -0.00004 -0.00026 -0.00060 -0.00052 0.00021 55 4XX 0.00001 -0.00001 0.00002 -0.00022 0.00013 56 4YY 0.00003 0.00001 0.00004 -0.00013 0.00024 57 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00027 58 4XY 0.00002 0.00002 0.00003 -0.00001 0.00006 59 4XZ 0.00002 -0.00001 -0.00004 0.00006 -0.00007 60 4YZ -0.00001 0.00000 0.00003 -0.00004 0.00001 61 5 H 1S -0.00001 0.00002 0.00003 0.00001 0.00002 62 2S -0.00018 -0.00001 0.00016 -0.00001 0.00013 63 6 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 64 2S 0.00016 -0.00007 0.00016 -0.00001 -0.00013 65 7 H 1S -0.00001 0.00002 0.00001 -0.00014 -0.00010 66 2S -0.00003 0.00002 -0.00023 0.00015 0.00026 67 8 H 1S 0.00002 0.00001 0.00001 -0.00014 0.00010 68 2S 0.00004 0.00001 -0.00023 0.00015 -0.00026 69 9 C 1S 0.00001 -0.00002 -0.00006 -0.00010 0.00017 70 2S 0.00001 -0.00007 -0.00014 -0.00021 0.00045 71 2PX 0.00005 0.00000 -0.00011 -0.00012 0.00014 72 2PY 0.00000 0.00003 0.00005 0.00005 0.00005 73 2PZ -0.00004 -0.00001 0.00000 0.00015 -0.00027 74 3S -0.00011 0.00041 0.00111 0.00006 -0.00066 75 3PX -0.00019 0.00011 0.00034 0.00053 -0.00152 76 3PY 0.00013 0.00001 0.00011 -0.00016 0.00105 77 3PZ 0.00024 -0.00009 -0.00055 -0.00021 0.00026 78 4XX 0.00003 -0.00002 -0.00009 -0.00006 0.00011 79 4YY 0.00002 -0.00002 -0.00007 -0.00010 0.00014 80 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 0.00016 81 4XY 0.00001 0.00000 0.00005 -0.00002 0.00009 82 4XZ -0.00003 -0.00001 0.00002 -0.00005 0.00006 83 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.00008 84 10 H 1S 0.00008 0.00001 -0.00009 -0.00002 0.00017 85 2S -0.00013 -0.00016 -0.00021 -0.00038 0.00045 86 11 H 1S -0.00004 -0.00001 0.00000 0.00003 -0.00008 87 2S -0.00015 0.00002 0.00018 0.00047 -0.00094 88 12 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 89 2S -0.00003 -0.00006 -0.00014 -0.00021 -0.00045 90 2PX -0.00005 0.00002 -0.00011 -0.00012 -0.00014 91 2PY -0.00001 -0.00003 -0.00005 -0.00005 0.00005 92 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00027 93 3S 0.00025 0.00034 0.00111 0.00006 0.00066 94 3PX 0.00022 0.00004 0.00034 0.00053 0.00153 95 3PY 0.00012 -0.00005 -0.00011 0.00016 0.00105 96 3PZ -0.00026 0.00000 -0.00055 -0.00021 -0.00026 97 4XX -0.00004 -0.00001 -0.00009 -0.00006 -0.00011 98 4YY -0.00002 -0.00001 -0.00007 -0.00010 -0.00014 99 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 -0.00016 100 4XY 0.00001 0.00000 -0.00005 0.00002 0.00009 101 4XZ 0.00002 -0.00002 0.00002 -0.00005 -0.00006 102 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 103 13 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00008 104 2S 0.00014 -0.00004 0.00018 0.00047 0.00094 105 14 H 1S -0.00008 0.00004 -0.00009 -0.00002 -0.00017 106 2S 0.00007 -0.00019 -0.00021 -0.00038 -0.00045 107 15 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 108 2S 0.00006 0.00032 0.04860 -0.00066 0.00000 109 2PX -0.00003 -0.00017 -0.00073 0.00005 0.00000 110 2PY 0.00040 -0.00007 0.00000 0.00000 0.00017 111 2PZ -0.00004 -0.00020 -0.00049 -0.00005 0.00000 112 3S -0.00053 -0.00289 -0.01443 0.00258 0.00000 113 3PX 0.00010 0.00054 0.00109 -0.00150 0.00000 114 3PY -0.00109 0.00020 0.00000 0.00000 -0.00002 115 3PZ 0.00012 0.00066 0.00011 -0.00037 0.00000 116 4XX 0.00002 0.00012 -0.00869 0.00004 0.00000 117 4YY 0.00008 0.00041 -0.00875 -0.00006 0.00000 118 4ZZ 0.00002 0.00011 -0.00872 -0.00012 0.00000 119 4XY -0.00015 0.00003 0.00000 0.00000 -0.00002 120 4XZ 0.00002 0.00010 -0.00002 0.00020 0.00000 121 4YZ -0.00017 0.00003 0.00000 0.00000 0.00003 122 16 H 1S 0.00003 0.00018 -0.00019 -0.00002 0.00000 123 2S 0.00002 0.00011 0.00235 0.00025 0.00000 124 17 H 1S 0.00002 0.00013 -0.00005 -0.00017 0.00000 125 2S 0.00001 0.00008 0.00298 -0.00034 0.00000 126 18 O 1S -0.56342 0.81733 -0.00010 -0.00007 -0.00019 127 2S -0.01455 0.02120 -0.00013 -0.00015 -0.00071 128 2PX 0.00018 -0.00025 -0.00009 0.00008 0.00006 129 2PY -0.00047 0.00065 -0.00002 0.00000 -0.00002 130 2PZ -0.00002 0.00006 -0.00006 0.00005 0.00000 131 3S -0.00748 0.01075 0.00191 0.00141 0.00587 132 3PX 0.00030 -0.00025 0.00062 -0.00065 -0.00168 133 3PY -0.00014 0.00041 0.00000 -0.00030 0.00068 134 3PZ 0.00007 -0.00009 0.00039 -0.00031 -0.00015 135 4XX 0.00469 -0.00676 -0.00024 -0.00037 -0.00052 136 4YY 0.00466 -0.00684 -0.00052 -0.00006 -0.00050 137 4ZZ 0.00467 -0.00675 -0.00009 -0.00021 -0.00047 138 4XY 0.00001 0.00000 -0.00016 0.00007 0.00007 139 4XZ 0.00000 -0.00005 -0.00016 -0.00021 -0.00027 140 4YZ 0.00002 -0.00002 -0.00021 0.00002 0.00009 141 19 O 1S 0.81733 0.56343 -0.00010 -0.00007 0.00019 142 2S 0.02114 0.01464 -0.00013 -0.00015 0.00071 143 2PX -0.00025 -0.00017 -0.00009 0.00008 -0.00006 144 2PY -0.00067 -0.00044 0.00002 0.00000 -0.00002 145 2PZ 0.00004 0.00004 -0.00006 0.00005 0.00000 146 3S 0.01081 0.00738 0.00191 0.00142 -0.00587 147 3PX -0.00037 -0.00013 0.00062 -0.00065 0.00168 148 3PY -0.00028 -0.00034 0.00000 0.00030 0.00068 149 3PZ -0.00010 -0.00006 0.00039 -0.00031 0.00015 150 4XX -0.00679 -0.00465 -0.00024 -0.00037 0.00052 151 4YY -0.00679 -0.00474 -0.00052 -0.00006 0.00050 152 4ZZ -0.00676 -0.00465 -0.00009 -0.00021 0.00047 153 4XY 0.00001 0.00000 0.00016 -0.00007 0.00007 154 4XZ -0.00001 -0.00004 -0.00016 -0.00021 0.00027 155 4YZ 0.00003 0.00001 0.00021 -0.00002 0.00009 156 20 C 1S -0.00001 0.00000 -0.00018 0.70198 0.70285 157 2S -0.00006 0.00016 -0.00041 0.03501 0.03655 158 2PX -0.00020 0.00023 -0.00003 0.00036 0.00026 159 2PY 0.00007 -0.00010 -0.00015 0.00010 -0.00002 160 2PZ -0.00008 0.00009 -0.00002 0.00042 0.00053 161 3S 0.00139 -0.00149 0.00131 -0.01057 -0.02667 162 3PX 0.00108 -0.00085 0.00063 0.00027 0.00017 163 3PY -0.00017 0.00040 0.00045 0.00072 -0.00519 164 3PZ 0.00043 -0.00024 0.00087 -0.00158 -0.00539 165 4XX -0.00016 0.00017 0.00007 -0.00615 -0.00588 166 4YY -0.00009 0.00004 -0.00008 -0.00640 -0.00577 167 4ZZ -0.00004 0.00004 -0.00006 -0.00607 -0.00566 168 4XY 0.00005 -0.00008 0.00003 -0.00005 0.00001 169 4XZ -0.00006 0.00008 0.00013 0.00005 0.00002 170 4YZ 0.00002 -0.00005 0.00002 0.00012 -0.00002 171 21 H 1S -0.00007 0.00009 0.00004 -0.00019 0.00010 172 2S 0.00001 0.00008 0.00021 0.00147 0.00075 173 22 C 1S 0.00001 0.00000 -0.00018 0.70247 -0.70237 174 2S 0.00011 0.00013 -0.00041 0.03504 -0.03653 175 2PX 0.00027 0.00014 -0.00003 0.00036 -0.00026 176 2PY 0.00011 0.00007 0.00015 -0.00010 -0.00002 177 2PZ 0.00011 0.00006 -0.00002 0.00042 -0.00053 178 3S -0.00183 -0.00090 0.00131 -0.01059 0.02666 179 3PX -0.00131 -0.00041 0.00063 0.00027 -0.00017 180 3PY -0.00030 -0.00031 -0.00045 -0.00072 -0.00520 181 3PZ -0.00049 -0.00007 0.00087 -0.00159 0.00539 182 4XX 0.00021 0.00010 0.00007 -0.00615 0.00588 183 4YY 0.00010 0.00000 -0.00008 -0.00640 0.00576 184 4ZZ 0.00006 0.00003 -0.00006 -0.00607 0.00566 185 4XY 0.00007 0.00006 -0.00003 0.00005 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187 4YZ 0.00833 188 23 H 1S 0.53416 189 2S 0.32278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984023 0.652723 -0.049409 0.343013 0.367385 -0.047090 2 C 0.652723 4.984010 0.343024 -0.049406 -0.047089 0.367385 3 C -0.049409 0.343024 5.068116 0.008553 0.005332 -0.044069 4 C 0.343013 -0.049406 0.008553 5.068123 -0.044068 0.005332 5 H 0.367385 -0.047089 0.005332 -0.044068 0.592868 -0.006086 6 H -0.047090 0.367385 -0.044069 0.005332 -0.006086 0.592869 7 H 0.006466 -0.033903 0.369555 -0.000038 -0.000115 -0.006161 8 H -0.033902 0.006466 -0.000038 0.369555 -0.006161 -0.000115 9 C -0.027290 -0.034161 -0.039865 0.345128 0.003723 -0.000178 10 H 0.005232 0.000926 0.001513 -0.033157 -0.000204 0.000021 11 H -0.004726 0.002036 0.001719 -0.030136 0.000542 -0.000009 12 C -0.034160 -0.027291 0.345126 -0.039864 -0.000178 0.003723 13 H 0.002036 -0.004725 -0.030138 0.001718 -0.000009 0.000542 14 H 0.000926 0.005232 -0.033154 0.001513 0.000021 -0.000204 15 C -0.000137 -0.000137 0.000732 0.000730 0.000001 0.000001 16 H 0.000015 0.000015 -0.000398 -0.000398 0.000000 0.000000 17 H -0.000114 -0.000114 0.002595 0.002595 0.000001 0.000001 18 O 0.000858 0.002649 -0.046745 -0.001104 0.000003 -0.000059 19 O 0.002649 0.000858 -0.001102 -0.046742 -0.000059 0.000003 20 C -0.016835 -0.036272 0.344463 -0.046608 -0.000007 0.002531 21 H 0.001161 0.001914 -0.057171 0.003154 0.000006 0.000256 22 C -0.036273 -0.016835 -0.046607 0.344465 0.002530 -0.000007 23 H 0.001915 0.001161 0.003153 -0.057171 0.000256 0.000006 7 8 9 10 11 12 1 C 0.006466 -0.033902 -0.027290 0.005232 -0.004726 -0.034160 2 C -0.033903 0.006466 -0.034161 0.000926 0.002036 -0.027291 3 C 0.369555 -0.000038 -0.039865 0.001513 0.001719 0.345126 4 C -0.000038 0.369555 0.345128 -0.033157 -0.030136 -0.039864 5 H -0.000115 -0.006161 0.003723 -0.000204 0.000542 -0.000178 6 H -0.006161 -0.000115 -0.000178 0.000021 -0.000009 0.003723 7 H 0.608513 0.000001 0.005117 -0.000133 -0.000147 -0.040287 8 H 0.000001 0.608512 -0.040289 -0.001191 -0.002430 0.005117 9 C 0.005117 -0.040289 5.092645 0.360270 0.368142 0.356048 10 H -0.000133 -0.001191 0.360270 0.592694 -0.035493 -0.034274 11 H -0.000147 -0.002430 0.368142 -0.035493 0.593571 -0.031222 12 C -0.040287 0.005117 0.356048 -0.034274 -0.031222 5.092644 13 H -0.002430 -0.000147 -0.031222 0.004334 -0.011335 0.368140 14 H -0.001191 -0.000133 -0.034271 -0.010889 0.004334 0.360270 15 C -0.000360 -0.000360 0.000531 -0.000880 0.000028 0.000530 16 H -0.000002 -0.000002 0.000144 0.000142 -0.000002 0.000144 17 H 0.000075 0.000075 -0.001002 0.000133 0.000003 -0.001002 18 O 0.000922 -0.000068 0.000942 -0.000406 -0.000019 -0.002147 19 O -0.000068 0.000922 -0.002145 0.010294 0.000184 0.000941 20 C -0.035568 0.005106 -0.024037 0.002704 0.000180 -0.025010 21 H -0.004831 -0.000130 0.000035 -0.000033 0.000008 0.005564 22 C 0.005106 -0.035568 -0.025008 -0.010016 0.004390 -0.024037 23 H -0.000130 -0.004830 0.005563 0.000240 -0.000132 0.000035 13 14 15 16 17 18 1 C 0.002036 0.000926 -0.000137 0.000015 -0.000114 0.000858 2 C -0.004725 0.005232 -0.000137 0.000015 -0.000114 0.002649 3 C -0.030138 -0.033154 0.000732 -0.000398 0.002595 -0.046745 4 C 0.001718 0.001513 0.000730 -0.000398 0.002595 -0.001104 5 H -0.000009 0.000021 0.000001 0.000000 0.000001 0.000003 6 H 0.000542 -0.000204 0.000001 0.000000 0.000001 -0.000059 7 H -0.002430 -0.001191 -0.000360 -0.000002 0.000075 0.000922 8 H -0.000147 -0.000133 -0.000360 -0.000002 0.000075 -0.000068 9 C -0.031222 -0.034271 0.000531 0.000144 -0.001002 0.000942 10 H 0.004334 -0.010889 -0.000880 0.000142 0.000133 -0.000406 11 H -0.011335 0.004334 0.000028 -0.000002 0.000003 -0.000019 12 C 0.368140 0.360270 0.000530 0.000144 -0.001002 -0.002147 13 H 0.593575 -0.035492 0.000028 -0.000002 0.000003 0.000185 14 H -0.035492 0.592682 -0.000880 0.000142 0.000133 0.010297 15 C 0.000028 -0.000880 4.661020 0.371799 0.347643 0.254737 16 H -0.000002 0.000142 0.371799 0.604558 -0.062509 -0.034345 17 H 0.000003 0.000133 0.347643 -0.062509 0.684295 -0.052610 18 O 0.000185 0.010297 0.254737 -0.034345 -0.052610 8.286418 19 O -0.000019 -0.000406 0.254740 -0.034345 -0.052609 -0.046045 20 C 0.004390 -0.010017 -0.053680 0.002739 0.002398 0.219228 21 H -0.000132 0.000240 0.005782 0.000197 -0.000563 -0.044307 22 C 0.000180 0.002704 -0.053677 0.002740 0.002396 -0.031245 23 H 0.000008 -0.000033 0.005782 0.000197 -0.000563 0.002536 19 20 21 22 23 1 C 0.002649 -0.016835 0.001161 -0.036273 0.001915 2 C 0.000858 -0.036272 0.001914 -0.016835 0.001161 3 C -0.001102 0.344463 -0.057171 -0.046607 0.003153 4 C -0.046742 -0.046608 0.003154 0.344465 -0.057171 5 H -0.000059 -0.000007 0.000006 0.002530 0.000256 6 H 0.000003 0.002531 0.000256 -0.000007 0.000006 7 H -0.000068 -0.035568 -0.004831 0.005106 -0.000130 8 H 0.000922 0.005106 -0.000130 -0.035568 -0.004830 9 C -0.002145 -0.024037 0.000035 -0.025008 0.005563 10 H 0.010294 0.002704 -0.000033 -0.010016 0.000240 11 H 0.000184 0.000180 0.000008 0.004390 -0.000132 12 C 0.000941 -0.025010 0.005564 -0.024037 0.000035 13 H -0.000019 0.004390 -0.000132 0.000180 0.000008 14 H -0.000406 -0.010017 0.000240 0.002704 -0.000033 15 C 0.254740 -0.053680 0.005782 -0.053677 0.005782 16 H -0.034345 0.002739 0.000197 0.002740 0.000197 17 H -0.052609 0.002398 -0.000563 0.002396 -0.000563 18 O -0.046045 0.219228 -0.044307 -0.031245 0.002536 19 O 8.286408 -0.031247 0.002536 0.219228 -0.044306 20 C -0.031247 4.901079 0.374895 0.326153 -0.034087 21 H 0.002536 0.374895 0.607806 -0.034088 -0.005356 22 C 0.219228 0.326153 -0.034088 4.901073 0.374895 23 H -0.044306 -0.034087 -0.005356 0.374895 0.607801 Mulliken charges: 1 1 C -0.118466 2 C -0.118466 3 C -0.145188 4 C -0.145187 5 H 0.131310 6 H 0.131311 7 H 0.129611 8 H 0.129612 9 C -0.278819 10 H 0.148174 11 H 0.140515 12 C -0.278811 13 H 0.140513 14 H 0.148178 15 C 0.206028 16 H 0.149170 17 H 0.128738 18 O -0.519675 19 O -0.519672 20 C 0.127503 21 H 0.143058 22 C 0.127503 23 H 0.143060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012844 2 C 0.012845 3 C -0.015577 4 C -0.015576 9 C 0.009871 12 C 0.009881 15 C 0.483936 18 O -0.519675 19 O -0.519672 20 C 0.270560 22 C 0.270562 Electronic spatial extent (au): = 1324.5854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3629 Y= 0.0000 Z= 0.1180 Tot= 1.3680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5441 YY= -66.7323 ZZ= -63.3253 XY= -0.0003 XZ= 2.0292 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3232 YY= -1.8651 ZZ= 1.5419 XY= -0.0003 XZ= 2.0292 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2892 YYY= 0.0012 ZZZ= -2.7039 XYY= -9.5745 XXY= -0.0012 XXZ= 1.7921 XZZ= 6.5539 YZZ= -0.0005 YYZ= -2.7125 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7078 YYYY= -450.9128 ZZZZ= -383.4880 XXXY= -0.0036 XXXZ= 15.5648 YYYX= -0.0013 YYYZ= 0.0007 ZZZX= -8.5423 ZZZY= 0.0012 XXYY= -233.9610 XXZZ= -209.3979 YYZZ= -136.5632 XXYZ= 0.0009 YYXZ= 4.0903 ZZXY= 0.0010 N-N= 6.751489078298D+02 E-N=-2.515462766821D+03 KE= 4.958039017175D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147628 29.026814 2 O -19.147624 29.026770 3 O -10.277415 15.889687 4 O -10.240723 15.887568 5 O -10.240544 15.896270 6 O -10.193953 15.895417 7 O -10.193925 15.886181 8 O -10.185445 15.874845 9 O -10.184619 15.888810 10 O -10.183846 15.882920 11 O -10.183651 15.889398 12 O -1.066391 2.259649 13 O -0.980034 2.722355 14 O -0.861549 1.371647 15 O -0.749172 1.541752 16 O -0.748117 1.508450 17 O -0.740317 1.544498 18 O -0.638074 1.724125 19 O -0.614201 1.554656 20 O -0.590738 1.503508 21 O -0.586756 1.470840 22 O -0.525134 0.984623 23 O -0.508035 1.065269 24 O -0.495015 1.515885 25 O -0.479253 1.456246 26 O -0.448387 1.108759 27 O -0.430745 1.554999 28 O -0.428834 1.401514 29 O -0.406569 1.371365 30 O -0.403551 1.311237 31 O -0.397147 1.177402 32 O -0.385178 1.203671 33 O -0.372628 1.538897 34 O -0.352657 1.601662 35 O -0.329321 2.134129 36 O -0.321971 1.646519 37 O -0.302648 1.510017 38 O -0.301925 1.546077 39 O -0.260828 1.627292 40 O -0.259829 2.131868 41 O -0.236959 1.768361 42 V 0.011864 1.423241 43 V 0.077420 0.945647 44 V 0.096179 1.104620 45 V 0.109639 1.075339 46 V 0.122974 1.952001 47 V 0.130560 1.240732 48 V 0.138342 1.341020 49 V 0.141287 1.025100 50 V 0.154961 1.156750 51 V 0.171054 1.260791 52 V 0.171104 1.661643 53 V 0.171826 1.353827 54 V 0.198258 2.054004 55 V 0.200772 1.223604 56 V 0.210040 1.422830 57 V 0.212945 1.703072 58 V 0.224762 1.708736 59 V 0.225749 1.204783 60 V 0.241481 1.600249 61 V 0.243992 1.641416 62 V 0.253047 1.649072 63 V 0.279755 1.702788 64 V 0.314229 2.571876 65 V 0.344494 1.867697 66 V 0.395216 2.122561 67 V 0.422582 2.116798 68 V 0.486241 1.664211 69 V 0.499994 1.952385 70 V 0.514777 1.786791 71 V 0.531313 1.877853 72 V 0.548111 2.567924 73 V 0.556633 2.003310 74 V 0.562633 2.260855 75 V 0.592823 2.311939 76 V 0.598851 2.405325 77 V 0.604355 2.360526 78 V 0.622770 2.206990 79 V 0.639557 2.525513 80 V 0.640698 2.277273 81 V 0.661560 2.342135 82 V 0.676364 2.524279 83 V 0.678818 2.649190 84 V 0.710305 2.396062 85 V 0.712864 2.251882 86 V 0.768176 2.261125 87 V 0.791173 2.058189 88 V 0.805304 2.667747 89 V 0.809809 2.234783 90 V 0.829253 2.505586 91 V 0.830116 2.669960 92 V 0.839625 2.729610 93 V 0.844210 2.728642 94 V 0.852938 2.491731 95 V 0.859823 2.571930 96 V 0.865725 2.696831 97 V 0.880011 2.626087 98 V 0.898082 2.562464 99 V 0.913495 2.660055 100 V 0.913653 2.391612 101 V 0.933595 2.694487 102 V 0.937636 2.785318 103 V 0.942163 2.781150 104 V 0.961634 2.412160 105 V 1.031257 2.555646 106 V 1.036606 2.761323 107 V 1.074060 2.327813 108 V 1.103313 2.818211 109 V 1.113397 3.133636 110 V 1.161689 2.395482 111 V 1.173669 2.571555 112 V 1.204167 2.572522 113 V 1.221976 2.318303 114 V 1.259607 2.509942 115 V 1.305559 2.580113 116 V 1.331822 2.540065 117 V 1.377134 2.968223 118 V 1.393709 2.869994 119 V 1.490014 2.675634 120 V 1.494250 2.633161 121 V 1.537494 2.718266 122 V 1.581893 2.733728 123 V 1.589662 2.702899 124 V 1.635999 2.843494 125 V 1.640689 2.938311 126 V 1.677484 2.901140 127 V 1.698070 2.990714 128 V 1.718237 3.021772 129 V 1.731214 2.966126 130 V 1.761474 3.077058 131 V 1.776041 3.023016 132 V 1.792789 3.070139 133 V 1.823335 3.323859 134 V 1.826929 3.009023 135 V 1.865810 3.321527 136 V 1.897102 3.230436 137 V 1.923847 3.305568 138 V 1.932227 3.385084 139 V 1.966455 3.813679 140 V 1.990877 3.477953 141 V 2.009010 3.688635 142 V 2.025383 3.448679 143 V 2.048553 3.456477 144 V 2.050676 3.711557 145 V 2.072705 3.503153 146 V 2.101618 3.515454 147 V 2.118544 3.566024 148 V 2.124780 3.541220 149 V 2.188231 3.443949 150 V 2.198815 3.723194 151 V 2.202671 3.986329 152 V 2.236050 3.747203 153 V 2.251564 3.643465 154 V 2.306416 3.762124 155 V 2.350956 3.728530 156 V 2.371628 3.810776 157 V 2.385012 3.778535 158 V 2.406255 3.737999 159 V 2.428234 3.969928 160 V 2.437837 3.883030 161 V 2.447233 3.882202 162 V 2.473064 3.927589 163 V 2.534590 3.959007 164 V 2.574889 4.025883 165 V 2.608736 4.255716 166 V 2.661647 4.187764 167 V 2.666946 4.142395 168 V 2.697130 4.224137 169 V 2.697346 4.170142 170 V 2.731088 4.242153 171 V 2.774323 4.458463 172 V 2.786495 4.314607 173 V 2.823466 4.367678 174 V 2.871958 4.586237 175 V 2.895203 4.661691 176 V 2.913269 4.624135 177 V 2.998368 4.599769 178 V 3.152029 5.081189 179 V 3.997335 10.765599 180 V 4.171033 10.159134 181 V 4.184510 10.552005 182 V 4.264382 10.282748 183 V 4.281499 10.292271 184 V 4.416833 10.680868 185 V 4.428370 10.553681 186 V 4.557207 10.557469 187 V 4.565010 10.641694 188 V 4.709435 11.103003 189 V 5.028563 12.112170 Total kinetic energy from orbitals= 4.958039017175D+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 -0.004539618 0.001289388 0.002527672 2 6 -0.004541701 -0.001289220 0.002524181 3 6 0.002711958 0.001805730 -0.004849127 4 6 0.002711951 -0.001806342 -0.004853235 5 1 0.006962089 0.000396087 -0.003530480 6 1 0.006962947 -0.000397225 -0.003529937 7 1 -0.000214639 -0.008638035 -0.001003720 8 1 -0.000213790 0.008638131 -0.001007844 9 6 -0.003392439 -0.007556165 0.007585935 10 1 0.005284890 0.001215405 -0.002940100 11 1 -0.003984908 0.000765715 -0.004253558 12 6 -0.003390809 0.007559560 0.007585263 13 1 -0.003985406 -0.000766163 -0.004253704 14 1 0.005284754 -0.001217213 -0.002941496 15 6 0.018812345 -0.000001162 -0.023574933 16 1 0.001370355 -0.000000563 0.009525887 17 1 -0.007523676 0.000000635 -0.000019371 18 8 -0.003180020 -0.013100182 0.004404601 19 8 -0.003179389 0.013102001 0.004406734 20 6 -0.012787481 0.007487787 0.002887392 21 1 0.006810724 -0.006234283 0.006210532 22 6 -0.012788711 -0.007487824 0.002889123 23 1 0.006810573 0.006233939 0.006210184 ------------------------------------------------------------------- Cartesian Forces: Max 0.023574933 RMS 0.006551337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013088960 RMS 0.003037844 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06858 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08375 Eigenvalues --- 0.08434 0.08737 0.09518 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12057 0.15986 0.15998 Eigenvalues --- 0.16291 0.18920 0.20783 0.23750 0.24147 Eigenvalues --- 0.25431 0.25785 0.27143 0.27712 0.27811 Eigenvalues --- 0.29938 0.32907 0.32907 0.32949 0.32950 Eigenvalues --- 0.33158 0.33158 0.33289 0.33289 0.33745 Eigenvalues --- 0.33780 0.36130 0.36215 0.36216 0.36260 Eigenvalues --- 0.39144 0.39354 0.50942 RFO step: Lambda=-7.83290301D-03 EMin= 3.62566466D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02399081 RMS(Int)= 0.00061034 Iteration 2 RMS(Cart)= 0.00055178 RMS(Int)= 0.00029829 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00029829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53610 -0.00451 0.00000 -0.01019 -0.01030 2.52580 R2 2.86804 0.00120 0.00000 0.00203 0.00199 2.87003 R3 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R4 2.86804 0.00120 0.00000 0.00203 0.00199 2.87003 R5 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R6 2.09215 -0.00863 0.00000 -0.02562 -0.02562 2.06654 R7 2.93045 -0.00016 0.00000 0.00121 0.00113 2.93158 R8 2.93623 -0.00191 0.00000 -0.00694 -0.00683 2.92940 R9 2.09215 -0.00863 0.00000 -0.02562 -0.02562 2.06654 R10 2.93044 -0.00016 0.00000 0.00121 0.00113 2.93158 R11 2.93624 -0.00191 0.00000 -0.00695 -0.00683 2.92941 R12 2.08775 -0.00608 0.00000 -0.01791 -0.01791 2.06984 R13 2.08547 -0.00561 0.00000 -0.01647 -0.01647 2.06900 R14 2.91802 0.00363 0.00000 0.01766 0.01742 2.93544 R15 2.08547 -0.00561 0.00000 -0.01647 -0.01647 2.06900 R16 2.08775 -0.00608 0.00000 -0.01791 -0.01791 2.06984 R17 2.07762 -0.00399 0.00000 -0.01156 -0.01156 2.06606 R18 2.07703 -0.00123 0.00000 -0.00355 -0.00355 2.07349 R19 2.71852 -0.01309 0.00000 -0.03318 -0.03304 2.68547 R20 2.71852 -0.01309 0.00000 -0.03318 -0.03304 2.68547 R21 2.72848 -0.00483 0.00000 -0.01183 -0.01187 2.71661 R22 2.72848 -0.00483 0.00000 -0.01183 -0.01187 2.71661 R23 2.09140 -0.00845 0.00000 -0.02504 -0.02504 2.06637 R24 2.94315 -0.00460 0.00000 -0.01536 -0.01518 2.92797 R25 2.09140 -0.00845 0.00000 -0.02504 -0.02504 2.06636 A1 1.99983 -0.00018 0.00000 -0.00584 -0.00590 1.99393 A2 2.20320 -0.00492 0.00000 -0.02698 -0.02696 2.17623 A3 2.08005 0.00511 0.00000 0.03290 0.03292 2.11297 A4 1.99983 -0.00018 0.00000 -0.00585 -0.00590 1.99393 A5 2.20320 -0.00493 0.00000 -0.02698 -0.02696 2.17623 A6 2.08004 0.00511 0.00000 0.03290 0.03293 2.11296 A7 1.97477 -0.00102 0.00000 -0.01282 -0.01279 1.96198 A8 1.87380 0.00149 0.00000 0.01250 0.01252 1.88632 A9 1.84555 0.00091 0.00000 0.01521 0.01523 1.86078 A10 1.93133 -0.00012 0.00000 0.00324 0.00314 1.93446 A11 1.92785 -0.00021 0.00000 -0.01010 -0.01014 1.91771 A12 1.90733 -0.00100 0.00000 -0.00716 -0.00718 1.90015 A13 1.97478 -0.00102 0.00000 -0.01282 -0.01279 1.96199 A14 1.87381 0.00149 0.00000 0.01249 0.01252 1.88633 A15 1.84551 0.00091 0.00000 0.01523 0.01525 1.86076 A16 1.93131 -0.00012 0.00000 0.00326 0.00315 1.93446 A17 1.92785 -0.00021 0.00000 -0.01010 -0.01014 1.91771 A18 1.90735 -0.00100 0.00000 -0.00717 -0.00719 1.90017 A19 1.90691 0.00013 0.00000 -0.00066 -0.00060 1.90631 A20 1.91157 -0.00082 0.00000 -0.01312 -0.01309 1.89848 A21 1.91982 -0.00144 0.00000 -0.01044 -0.01045 1.90936 A22 1.85903 -0.00024 0.00000 0.00182 0.00169 1.86072 A23 1.93622 0.00126 0.00000 0.01246 0.01236 1.94859 A24 1.92924 0.00113 0.00000 0.00999 0.00991 1.93915 A25 1.91981 -0.00144 0.00000 -0.01044 -0.01045 1.90936 A26 1.91157 -0.00082 0.00000 -0.01313 -0.01309 1.89848 A27 1.90692 0.00013 0.00000 -0.00067 -0.00060 1.90632 A28 1.92924 0.00113 0.00000 0.00999 0.00991 1.93915 A29 1.93622 0.00126 0.00000 0.01246 0.01236 1.94859 A30 1.85903 -0.00024 0.00000 0.00183 0.00170 1.86073 A31 2.01650 -0.00804 0.00000 -0.07552 -0.07545 1.94105 A32 1.87356 0.00158 0.00000 0.02216 0.02146 1.89503 A33 1.87356 0.00158 0.00000 0.02215 0.02145 1.89502 A34 1.91193 0.00109 0.00000 0.00979 0.00964 1.92157 A35 1.91194 0.00110 0.00000 0.00980 0.00965 1.92159 A36 1.87066 0.00350 0.00000 0.01808 0.01782 1.88848 A37 1.91062 -0.00018 0.00000 -0.00795 -0.00769 1.90293 A38 1.91061 -0.00018 0.00000 -0.00794 -0.00768 1.90293 A39 1.95053 0.00339 0.00000 0.03635 0.03625 1.98678 A40 1.95111 -0.00291 0.00000 -0.03704 -0.03845 1.91266 A41 1.91455 0.00026 0.00000 -0.00343 -0.00357 1.91097 A42 1.81464 0.00219 0.00000 0.04203 0.04270 1.85735 A43 1.83643 -0.00157 0.00000 -0.00050 -0.00067 1.83575 A44 1.99174 -0.00098 0.00000 -0.03059 -0.03172 1.96002 A45 1.95056 0.00339 0.00000 0.03635 0.03625 1.98681 A46 1.91454 0.00026 0.00000 -0.00343 -0.00357 1.91097 A47 1.95110 -0.00291 0.00000 -0.03705 -0.03847 1.91264 A48 1.83643 -0.00157 0.00000 -0.00051 -0.00068 1.83575 A49 1.81463 0.00219 0.00000 0.04203 0.04271 1.85735 A50 1.99174 -0.00098 0.00000 -0.03058 -0.03172 1.96002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D2 3.12512 0.00084 0.00000 0.00551 0.00530 3.13042 D3 -3.12510 -0.00084 0.00000 -0.00552 -0.00531 -3.13041 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -3.13992 -0.00112 0.00000 -0.01269 -0.01258 3.13069 D6 -1.00389 -0.00086 0.00000 -0.00801 -0.00809 -1.01198 D7 1.03098 -0.00086 0.00000 -0.00288 -0.00264 1.02834 D8 -0.01356 -0.00044 0.00000 -0.00817 -0.00808 -0.02163 D9 2.12247 -0.00019 0.00000 -0.00349 -0.00359 2.11888 D10 -2.12584 -0.00019 0.00000 0.00164 0.00186 -2.12398 D11 3.13992 0.00112 0.00000 0.01268 0.01257 -3.13070 D12 1.00390 0.00086 0.00000 0.00800 0.00809 1.01198 D13 -1.03096 0.00086 0.00000 0.00286 0.00263 -1.02834 D14 0.01355 0.00044 0.00000 0.00818 0.00808 0.02163 D15 -2.12248 0.00019 0.00000 0.00350 0.00360 -2.11888 D16 2.12585 0.00019 0.00000 -0.00164 -0.00186 2.12399 D17 -0.95505 -0.00015 0.00000 -0.00560 -0.00574 -0.96079 D18 1.16863 -0.00020 0.00000 -0.00837 -0.00837 1.16025 D19 -3.08440 -0.00087 0.00000 -0.01396 -0.01400 -3.09840 D20 -3.11782 0.00020 0.00000 -0.00005 -0.00020 -3.11802 D21 -0.99414 0.00015 0.00000 -0.00281 -0.00283 -0.99698 D22 1.03602 -0.00052 0.00000 -0.00841 -0.00846 1.02756 D23 1.03877 0.00120 0.00000 0.01520 0.01512 1.05389 D24 -3.12074 0.00115 0.00000 0.01243 0.01249 -3.10825 D25 -1.09058 0.00048 0.00000 0.00683 0.00686 -1.08372 D26 3.00624 -0.00025 0.00000 0.01855 0.01877 3.02501 D27 -1.25110 0.00280 0.00000 0.07077 0.07027 -1.18083 D28 0.97641 -0.00050 0.00000 -0.00038 -0.00024 0.97617 D29 -1.13448 -0.00105 0.00000 0.00671 0.00687 -1.12762 D30 0.89137 0.00201 0.00000 0.05893 0.05837 0.94974 D31 3.11888 -0.00130 0.00000 -0.01222 -0.01214 3.10674 D32 0.99421 -0.00198 0.00000 -0.00047 -0.00031 0.99390 D33 3.02006 0.00107 0.00000 0.05175 0.05119 3.07125 D34 -1.03562 -0.00223 0.00000 -0.01940 -0.01932 -1.05493 D35 3.08435 0.00087 0.00000 0.01398 0.01402 3.09837 D36 -1.16868 0.00020 0.00000 0.00838 0.00839 -1.16029 D37 0.95500 0.00015 0.00000 0.00562 0.00576 0.96076 D38 -1.03605 0.00052 0.00000 0.00843 0.00848 -1.02757 D39 0.99410 -0.00015 0.00000 0.00283 0.00284 0.99695 D40 3.11779 -0.00020 0.00000 0.00006 0.00021 3.11800 D41 1.09056 -0.00048 0.00000 -0.00683 -0.00685 1.08371 D42 3.12071 -0.00115 0.00000 -0.01243 -0.01248 3.10823 D43 -1.03879 -0.00120 0.00000 -0.01519 -0.01511 -1.05391 D44 -3.00637 0.00025 0.00000 -0.01850 -0.01873 -3.02509 D45 -0.97653 0.00050 0.00000 0.00043 0.00028 -0.97625 D46 1.25096 -0.00280 0.00000 -0.07073 -0.07023 1.18074 D47 1.13436 0.00105 0.00000 -0.00666 -0.00682 1.12753 D48 -3.11899 0.00130 0.00000 0.01227 0.01219 -3.10680 D49 -0.89150 -0.00201 0.00000 -0.05889 -0.05832 -0.94982 D50 -0.99433 0.00198 0.00000 0.00051 0.00035 -0.99398 D51 1.03551 0.00223 0.00000 0.01944 0.01936 1.05487 D52 -3.02019 -0.00107 0.00000 -0.05171 -0.05115 -3.07134 D53 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D54 -2.11308 0.00124 0.00000 0.01675 0.01679 -2.09629 D55 2.11189 0.00003 0.00000 0.00037 0.00029 2.11218 D56 -2.11181 -0.00003 0.00000 -0.00039 -0.00032 -2.11213 D57 2.05826 0.00121 0.00000 0.01637 0.01649 2.07474 D58 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D59 2.11315 -0.00123 0.00000 -0.01677 -0.01681 2.09634 D60 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D61 -2.05818 -0.00121 0.00000 -0.01640 -0.01651 -2.07469 D62 -2.33057 -0.00478 0.00000 -0.04364 -0.04408 -2.37465 D63 1.75058 0.00344 0.00000 0.02906 0.02918 1.77976 D64 -0.32243 -0.00047 0.00000 0.00160 0.00141 -0.32101 D65 2.33065 0.00478 0.00000 0.04363 0.04407 2.37471 D66 -1.75050 -0.00344 0.00000 -0.02907 -0.02920 -1.77970 D67 0.32250 0.00047 0.00000 -0.00162 -0.00143 0.32107 D68 -1.88064 -0.00144 0.00000 -0.01831 -0.01838 -1.89903 D69 2.29521 -0.00108 0.00000 -0.01880 -0.01964 2.27557 D70 0.19610 -0.00027 0.00000 -0.00340 -0.00326 0.19285 D71 1.88047 0.00144 0.00000 0.01836 0.01843 1.89891 D72 -0.19628 0.00028 0.00000 0.00344 0.00330 -0.19298 D73 -2.29538 0.00108 0.00000 0.01884 0.01968 -2.27570 D74 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00005 D75 2.10075 0.00325 0.00000 0.04095 0.04078 2.14153 D76 -2.20455 0.00445 0.00000 0.07611 0.07578 -2.12877 D77 -2.10057 -0.00325 0.00000 -0.04101 -0.04084 -2.14140 D78 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D79 1.97799 0.00119 0.00000 0.03514 0.03497 2.01296 D80 2.20472 -0.00445 0.00000 -0.07616 -0.07583 2.12890 D81 -1.97779 -0.00119 0.00000 -0.03519 -0.03502 -2.01281 D82 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00008 Item Value Threshold Converged? Maximum Force 0.013089 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.135123 0.001800 NO RMS Displacement 0.024027 0.001200 NO Predicted change in Energy=-4.220498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.790559 0.519214 -0.006357 2 6 0 -2.790522 1.855809 -0.006500 3 6 0 -4.018699 2.479546 0.633149 4 6 0 -4.018779 -0.104310 0.633418 5 1 0 -1.993415 -0.099400 -0.410229 6 1 0 -1.993344 2.474292 -0.410508 7 1 0 -3.992799 3.572493 0.607137 8 1 0 -3.992953 -1.197265 0.607640 9 6 0 -4.115202 0.411091 2.093441 10 1 0 -5.020399 0.007149 2.559445 11 1 0 -3.267318 0.016874 2.663021 12 6 0 -4.115136 1.964458 2.093284 13 1 0 -3.267199 2.358715 2.662757 14 1 0 -5.020288 2.368569 2.559227 15 6 0 -7.125091 1.187684 0.968574 16 1 0 -8.182150 1.187705 0.689369 17 1 0 -7.002440 1.187728 2.058940 18 8 0 -6.508687 2.338798 0.407786 19 8 0 -6.508771 0.036485 0.407870 20 6 0 -5.244135 1.962280 -0.162954 21 1 0 -5.225813 2.377138 -1.174509 22 6 0 -5.244161 0.412864 -0.162829 23 1 0 -5.225776 -0.002156 -1.174315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336595 0.000000 3 C 2.400041 1.518755 0.000000 4 C 1.518755 2.400038 2.583856 0.000000 5 H 1.086846 2.149702 3.441130 2.278448 0.000000 6 H 2.149702 1.086846 2.278445 3.441127 2.573692 7 H 3.338304 2.183810 1.093564 3.676990 4.302949 8 H 2.183814 3.338304 3.676990 1.093564 2.497903 9 C 2.485059 2.872584 2.533826 1.551323 3.321287 10 H 3.437694 3.869622 3.290405 2.173763 4.241810 11 H 2.757757 3.276486 3.278675 2.167641 3.328846 12 C 2.872581 2.485055 1.551325 2.533830 3.876698 13 H 3.276449 2.757729 2.167640 3.278656 4.136194 14 H 3.869629 3.437693 2.173769 3.290425 4.906170 15 C 4.492829 4.492845 3.380990 3.380940 5.467338 16 H 5.477241 5.477249 4.359626 4.359598 6.416090 17 H 4.738386 4.738420 3.550265 3.550170 5.730953 18 O 4.160154 3.772223 2.504124 3.495616 5.196311 19 O 3.772229 4.160171 3.495677 2.504147 4.590881 20 C 2.850789 2.460901 1.550173 2.531107 3.857312 21 H 3.278250 2.750758 2.176060 3.298957 4.143159 22 C 2.460885 2.850768 2.531109 1.550174 3.300148 23 H 2.750679 3.278154 3.298910 2.176046 3.322867 6 7 8 9 10 6 H 0.000000 7 H 2.497892 0.000000 8 H 4.302952 4.769759 0.000000 9 C 3.876705 3.495504 2.193025 0.000000 10 H 4.906167 4.192750 2.513126 1.095313 0.000000 11 H 4.136241 4.170781 2.495049 1.094868 1.756165 12 C 3.321280 2.193029 3.495505 1.553367 2.206324 13 H 3.328817 2.495061 4.170758 2.199198 2.935003 14 H 4.241803 2.513131 4.192765 2.206322 2.361420 15 C 5.467363 3.953380 3.953295 3.305730 2.890373 16 H 6.416102 4.821270 4.821217 4.372026 3.858441 17 H 5.731008 4.105213 4.105054 2.990066 2.360668 18 O 4.590892 2.809171 4.344261 3.505176 3.504457 19 O 5.196318 4.344327 2.809160 2.951381 2.616368 20 C 3.300164 2.179832 3.484537 2.961756 3.359174 21 H 3.322949 2.474563 4.179995 3.972190 4.427353 22 C 3.857284 3.484539 2.179830 2.522956 2.761422 23 H 4.143044 4.179943 2.474571 3.475971 3.739416 11 12 13 14 15 11 H 0.000000 12 C 2.199200 0.000000 13 H 2.341841 1.094868 0.000000 14 H 2.934987 1.095313 1.756171 0.000000 15 C 4.373140 3.305780 4.373202 2.890478 0.000000 16 H 5.424179 4.372062 5.424230 3.858520 1.093311 17 H 3.960675 2.990152 3.960786 2.360846 1.097242 18 O 4.580817 2.951291 3.948738 2.616279 1.421092 19 O 3.948810 3.505308 4.580945 3.504644 1.421091 20 C 3.959614 2.522945 3.471323 2.761421 2.327735 21 H 4.912553 3.475971 4.308262 3.739398 3.100785 22 C 3.471332 2.961788 3.959628 3.359239 2.327728 23 H 4.308255 3.972190 4.912520 4.427403 3.100821 16 17 18 19 20 16 H 0.000000 17 H 1.807606 0.000000 18 O 2.050557 2.072453 0.000000 19 O 2.050548 2.072463 2.302313 0.000000 20 C 3.155686 2.937410 1.437568 2.373570 0.000000 21 H 3.691710 3.876376 2.037374 3.102992 1.093474 22 C 3.155693 2.937382 2.373573 1.437566 1.549416 23 H 3.691780 3.876376 3.103059 2.037370 2.209570 21 22 23 21 H 0.000000 22 C 2.209571 0.000000 23 H 2.379294 1.093473 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 -2.027543 0.668383 -0.668609 2 6 0 -2.027568 -0.668212 -0.668718 3 6 0 -0.799541 -1.291921 -0.028752 4 6 0 -0.799485 1.291936 -0.028550 5 1 0 -2.824594 1.286980 -1.072693 6 1 0 -2.824641 -1.286712 -1.072905 7 1 0 -0.825425 -2.384869 -0.054742 8 1 0 -0.825314 2.384889 -0.054363 9 6 0 -0.703415 0.776573 1.431510 10 1 0 0.201665 1.180535 1.897725 11 1 0 -1.551441 1.170797 2.000872 12 6 0 -0.703467 -0.776794 1.431393 13 1 0 -1.551539 -1.171044 2.000669 14 1 0 0.201575 -1.180885 1.897568 15 6 0 2.306757 -0.000022 0.307400 16 1 0 3.363884 -0.000040 0.028454 17 1 0 2.183838 -0.000039 1.397736 18 8 0 1.690500 -1.151156 -0.253509 19 8 0 1.690563 1.151157 -0.253485 20 6 0 0.426085 -0.774665 -0.824569 21 1 0 0.408014 -1.189549 -1.836117 22 6 0 0.426097 0.774751 -0.824484 23 1 0 0.407955 1.189745 -1.835985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131697 1.1748997 1.0760357 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 675.8512140723 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000263 -0.000004 Ang= 0.03 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=164757679. 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) = -500.584500549 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 -0.002332752 -0.003872291 0.000504740 2 6 -0.002332675 0.003872649 0.000502592 3 6 0.000820880 0.000365009 -0.001051680 4 6 0.000820646 -0.000365633 -0.001052182 5 1 0.000590461 0.000879733 -0.000154081 6 1 0.000590674 -0.000879902 -0.000153631 7 1 -0.000143460 0.000327653 0.000212457 8 1 -0.000143065 -0.000327691 0.000211974 9 6 0.000470187 -0.000850485 0.001458193 10 1 -0.000189921 0.000447033 -0.000573206 11 1 0.000095997 0.000522808 0.000122781 12 6 0.000470864 0.000850324 0.001457214 13 1 0.000095570 -0.000522595 0.000123080 14 1 -0.000189927 -0.000446984 -0.000573472 15 6 0.008432428 -0.000000629 -0.007945494 16 1 -0.002141159 0.000000334 0.001957174 17 1 -0.001887118 -0.000000201 0.002516238 18 8 0.002406187 -0.005045535 0.000430767 19 8 0.002408003 0.005045653 0.000432642 20 6 -0.004589516 0.002810012 0.001427681 21 1 0.000669204 -0.000472256 -0.000640388 22 6 -0.004589451 -0.002809095 0.001427334 23 1 0.000667942 0.000472091 -0.000640732 ------------------------------------------------------------------- Cartesian Forces: Max 0.008432428 RMS 0.002204355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005125584 RMS 0.000932516 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= 2.90D-01 DXNew= 5.0454D-01 8.6870D-01 Trust test= 1.03D+00 RLast= 2.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01260 0.01607 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04477 0.04914 0.04915 Eigenvalues --- 0.05176 0.05198 0.05457 0.06579 0.06940 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08431 0.08833 0.09162 0.10049 0.10240 Eigenvalues --- 0.11749 0.12066 0.12162 0.15551 0.15994 Eigenvalues --- 0.16328 0.19021 0.20795 0.23704 0.24189 Eigenvalues --- 0.25246 0.25774 0.27137 0.27759 0.27797 Eigenvalues --- 0.29963 0.32051 0.32907 0.32929 0.32950 Eigenvalues --- 0.33110 0.33158 0.33252 0.33289 0.33746 Eigenvalues --- 0.34364 0.35004 0.36127 0.36216 0.36264 Eigenvalues --- 0.39356 0.39453 0.51661 RFO step: Lambda=-5.95821061D-04 EMin= 3.65414295D-03 Quartic linear search produced a step of 0.10611. Iteration 1 RMS(Cart)= 0.00906363 RMS(Int)= 0.00009139 Iteration 2 RMS(Cart)= 0.00007558 RMS(Int)= 0.00004037 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52580 0.00265 -0.00109 0.00539 0.00429 2.53009 R2 2.87003 -0.00170 0.00021 -0.00624 -0.00603 2.86400 R3 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R4 2.87003 -0.00170 0.00021 -0.00624 -0.00603 2.86400 R5 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R6 2.06654 0.00032 -0.00272 0.00185 -0.00086 2.06567 R7 2.93158 0.00115 0.00012 0.00433 0.00443 2.93601 R8 2.92940 -0.00016 -0.00072 -0.00014 -0.00085 2.92856 R9 2.06654 0.00032 -0.00272 0.00185 -0.00086 2.06567 R10 2.93158 0.00115 0.00012 0.00433 0.00444 2.93601 R11 2.92941 -0.00016 -0.00073 -0.00013 -0.00085 2.92856 R12 2.06984 -0.00025 -0.00190 -0.00029 -0.00219 2.06765 R13 2.06900 -0.00005 -0.00175 0.00034 -0.00141 2.06759 R14 2.93544 0.00055 0.00185 0.00093 0.00274 2.93818 R15 2.06900 -0.00005 -0.00175 0.00034 -0.00141 2.06759 R16 2.06984 -0.00025 -0.00190 -0.00029 -0.00219 2.06765 R17 2.06606 0.00157 -0.00123 0.00549 0.00426 2.07032 R18 2.07349 0.00229 -0.00038 0.00759 0.00722 2.08070 R19 2.68547 -0.00402 -0.00351 -0.01167 -0.01514 2.67033 R20 2.68547 -0.00402 -0.00351 -0.01168 -0.01514 2.67033 R21 2.71661 -0.00513 -0.00126 -0.01364 -0.01491 2.70170 R22 2.71661 -0.00513 -0.00126 -0.01364 -0.01491 2.70170 R23 2.06637 0.00042 -0.00266 0.00219 -0.00047 2.06590 R24 2.92797 0.00059 -0.00161 0.00650 0.00489 2.93286 R25 2.06636 0.00042 -0.00266 0.00219 -0.00047 2.06590 A1 1.99393 0.00013 -0.00063 0.00297 0.00234 1.99626 A2 2.17623 -0.00116 -0.00286 -0.00802 -0.01088 2.16535 A3 2.11297 0.00102 0.00349 0.00498 0.00847 2.12144 A4 1.99393 0.00013 -0.00063 0.00297 0.00233 1.99627 A5 2.17623 -0.00116 -0.00286 -0.00801 -0.01088 2.16535 A6 2.11296 0.00102 0.00349 0.00499 0.00848 2.12144 A7 1.96198 0.00033 -0.00136 0.00448 0.00313 1.96512 A8 1.88632 0.00005 0.00133 -0.00056 0.00077 1.88710 A9 1.86078 -0.00064 0.00162 -0.00655 -0.00494 1.85584 A10 1.93446 -0.00006 0.00033 -0.00010 0.00021 1.93467 A11 1.91771 0.00024 -0.00108 0.00239 0.00132 1.91903 A12 1.90015 0.00006 -0.00076 -0.00004 -0.00080 1.89936 A13 1.96199 0.00033 -0.00136 0.00448 0.00313 1.96512 A14 1.88633 0.00005 0.00133 -0.00056 0.00077 1.88710 A15 1.86076 -0.00064 0.00162 -0.00654 -0.00493 1.85583 A16 1.93446 -0.00006 0.00033 -0.00010 0.00021 1.93468 A17 1.91771 0.00024 -0.00108 0.00240 0.00132 1.91903 A18 1.90017 0.00006 -0.00076 -0.00004 -0.00080 1.89936 A19 1.90631 -0.00025 -0.00006 -0.00455 -0.00462 1.90169 A20 1.89848 0.00036 -0.00139 0.00608 0.00470 1.90318 A21 1.90936 0.00012 -0.00111 0.00217 0.00105 1.91042 A22 1.86072 0.00028 0.00018 0.00474 0.00491 1.86563 A23 1.94859 -0.00018 0.00131 -0.00541 -0.00412 1.94447 A24 1.93915 -0.00030 0.00105 -0.00279 -0.00175 1.93740 A25 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91041 A26 1.89848 0.00036 -0.00139 0.00608 0.00470 1.90318 A27 1.90632 -0.00025 -0.00006 -0.00456 -0.00462 1.90170 A28 1.93915 -0.00030 0.00105 -0.00279 -0.00175 1.93740 A29 1.94859 -0.00018 0.00131 -0.00541 -0.00412 1.94447 A30 1.86073 0.00028 0.00018 0.00474 0.00491 1.86564 A31 1.94105 -0.00226 -0.00801 -0.02235 -0.03034 1.91071 A32 1.89503 0.00030 0.00228 0.00482 0.00695 1.90198 A33 1.89502 0.00030 0.00228 0.00482 0.00695 1.90197 A34 1.92157 0.00034 0.00102 0.00510 0.00607 1.92764 A35 1.92159 0.00034 0.00102 0.00510 0.00607 1.92765 A36 1.88848 0.00107 0.00189 0.00316 0.00498 1.89346 A37 1.90293 -0.00003 -0.00082 -0.00121 -0.00199 1.90094 A38 1.90293 -0.00003 -0.00082 -0.00121 -0.00199 1.90094 A39 1.98678 -0.00029 0.00385 -0.00726 -0.00342 1.98336 A40 1.91266 0.00003 -0.00408 0.00247 -0.00178 1.91088 A41 1.91097 0.00027 -0.00038 0.00170 0.00130 1.91228 A42 1.85735 0.00069 0.00453 0.00839 0.01300 1.87035 A43 1.83575 -0.00052 -0.00007 -0.00254 -0.00265 1.83310 A44 1.96002 -0.00020 -0.00337 -0.00306 -0.00654 1.95348 A45 1.98681 -0.00029 0.00385 -0.00727 -0.00343 1.98338 A46 1.91097 0.00027 -0.00038 0.00170 0.00131 1.91228 A47 1.91264 0.00003 -0.00408 0.00248 -0.00177 1.91086 A48 1.83575 -0.00052 -0.00007 -0.00254 -0.00265 1.83310 A49 1.85735 0.00069 0.00453 0.00838 0.01300 1.87034 A50 1.96002 -0.00020 -0.00337 -0.00306 -0.00654 1.95348 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.13042 -0.00015 0.00056 -0.00631 -0.00572 3.12470 D3 -3.13041 0.00015 -0.00056 0.00630 0.00571 -3.12470 D4 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D5 3.13069 0.00010 -0.00133 0.00195 0.00063 3.13132 D6 -1.01198 0.00027 -0.00086 0.00435 0.00349 -1.00850 D7 1.02834 0.00004 -0.00028 0.00064 0.00039 1.02874 D8 -0.02163 -0.00006 -0.00086 -0.00420 -0.00506 -0.02670 D9 2.11888 0.00011 -0.00038 -0.00179 -0.00220 2.11667 D10 -2.12398 -0.00013 0.00020 -0.00551 -0.00530 -2.12928 D11 -3.13070 -0.00010 0.00133 -0.00194 -0.00063 -3.13132 D12 1.01198 -0.00027 0.00086 -0.00435 -0.00349 1.00850 D13 -1.02834 -0.00004 0.00028 -0.00064 -0.00040 -1.02873 D14 0.02163 0.00006 0.00086 0.00420 0.00506 0.02669 D15 -2.11888 -0.00011 0.00038 0.00179 0.00221 -2.11667 D16 2.12399 0.00013 -0.00020 0.00551 0.00530 2.12928 D17 -0.96079 0.00027 -0.00061 0.00472 0.00410 -0.95669 D18 1.16025 0.00019 -0.00089 0.00642 0.00554 1.16580 D19 -3.09840 0.00059 -0.00149 0.01294 0.01145 -3.08695 D20 -3.11802 -0.00014 -0.00002 -0.00044 -0.00047 -3.11849 D21 -0.99698 -0.00021 -0.00030 0.00127 0.00097 -0.99601 D22 1.02756 0.00018 -0.00090 0.00778 0.00688 1.03443 D23 1.05389 -0.00043 0.00160 -0.00332 -0.00172 1.05216 D24 -3.10825 -0.00051 0.00132 -0.00162 -0.00028 -3.10854 D25 -1.08372 -0.00011 0.00073 0.00490 0.00563 -1.07810 D26 3.02501 -0.00057 0.00199 -0.00710 -0.00509 3.01991 D27 -1.18083 0.00014 0.00746 0.00058 0.00798 -1.17285 D28 0.97617 0.00008 -0.00002 -0.00050 -0.00050 0.97567 D29 -1.12762 -0.00043 0.00073 -0.00430 -0.00357 -1.13119 D30 0.94974 0.00029 0.00619 0.00337 0.00950 0.95924 D31 3.10674 0.00023 -0.00129 0.00229 0.00102 3.10776 D32 0.99390 -0.00032 -0.00003 -0.00296 -0.00299 0.99091 D33 3.07125 0.00040 0.00543 0.00471 0.01008 3.08133 D34 -1.05493 0.00034 -0.00205 0.00364 0.00160 -1.05334 D35 3.09837 -0.00059 0.00149 -0.01292 -0.01143 3.08694 D36 -1.16029 -0.00019 0.00089 -0.00640 -0.00552 -1.16581 D37 0.96076 -0.00027 0.00061 -0.00470 -0.00408 0.95668 D38 -1.02757 -0.00018 0.00090 -0.00777 -0.00686 -1.03443 D39 0.99695 0.00022 0.00030 -0.00125 -0.00095 0.99600 D40 3.11800 0.00013 0.00002 0.00045 0.00049 3.11849 D41 1.08371 0.00011 -0.00073 -0.00489 -0.00561 1.07810 D42 3.10823 0.00051 -0.00132 0.00164 0.00030 3.10853 D43 -1.05391 0.00043 -0.00160 0.00333 0.00174 -1.05217 D44 -3.02509 0.00057 -0.00199 0.00714 0.00514 -3.01995 D45 -0.97625 -0.00008 0.00003 0.00054 0.00054 -0.97570 D46 1.18074 -0.00014 -0.00745 -0.00053 -0.00793 1.17281 D47 1.12753 0.00043 -0.00072 0.00435 0.00362 1.13115 D48 -3.10680 -0.00023 0.00129 -0.00226 -0.00098 -3.10778 D49 -0.94982 -0.00029 -0.00619 -0.00332 -0.00945 -0.95927 D50 -0.99398 0.00032 0.00004 0.00300 0.00304 -0.99094 D51 1.05487 -0.00034 0.00205 -0.00360 -0.00156 1.05331 D52 -3.07134 -0.00040 -0.00543 -0.00467 -0.01003 -3.08136 D53 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 D54 -2.09629 -0.00033 0.00178 -0.00724 -0.00545 -2.10174 D55 2.11218 -0.00036 0.00003 -0.00779 -0.00776 2.10441 D56 -2.11213 0.00036 -0.00003 0.00776 0.00773 -2.10440 D57 2.07474 0.00003 0.00175 0.00054 0.00230 2.07704 D58 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D59 2.09634 0.00033 -0.00178 0.00720 0.00541 2.10175 D60 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D61 -2.07469 -0.00003 -0.00175 -0.00057 -0.00233 -2.07702 D62 -2.37465 -0.00137 -0.00468 -0.02237 -0.02714 -2.40179 D63 1.77976 0.00102 0.00310 -0.00106 0.00208 1.78184 D64 -0.32101 -0.00026 0.00015 -0.01227 -0.01216 -0.33318 D65 2.37471 0.00137 0.00468 0.02235 0.02712 2.40183 D66 -1.77970 -0.00102 -0.00310 0.00103 -0.00211 -1.78180 D67 0.32107 0.00026 -0.00015 0.01224 0.01214 0.33321 D68 -1.89903 0.00016 -0.00195 0.01037 0.00839 -1.89064 D69 2.27557 -0.00018 -0.00208 0.00591 0.00371 2.27927 D70 0.19285 -0.00002 -0.00035 0.00667 0.00632 0.19916 D71 1.89891 -0.00016 0.00196 -0.01032 -0.00833 1.89058 D72 -0.19298 0.00002 0.00035 -0.00661 -0.00626 -0.19923 D73 -2.27570 0.00018 0.00209 -0.00585 -0.00365 -2.27934 D74 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D75 2.14153 -0.00051 0.00433 -0.00928 -0.00498 2.13656 D76 -2.12877 -0.00008 0.00804 -0.00231 0.00569 -2.12308 D77 -2.14140 0.00051 -0.00433 0.00923 0.00491 -2.13649 D78 0.00008 0.00000 0.00000 -0.00003 -0.00004 0.00004 D79 2.01296 0.00042 0.00371 0.00694 0.01063 2.02359 D80 2.12890 0.00008 -0.00805 0.00225 -0.00576 2.12314 D81 -2.01281 -0.00042 -0.00372 -0.00701 -0.01070 -2.02351 D82 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 Item Value Threshold Converged? Maximum Force 0.005126 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.060248 0.001800 NO RMS Displacement 0.009078 0.001200 NO Predicted change in Energy=-3.427381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.798399 0.518084 -0.007403 2 6 0 -2.798365 1.856950 -0.007539 3 6 0 -4.021765 2.482592 0.631834 4 6 0 -4.021834 -0.107363 0.632095 5 1 0 -1.993084 -0.091126 -0.411086 6 1 0 -1.993017 2.466036 -0.411343 7 1 0 -3.996386 3.575116 0.606781 8 1 0 -3.996518 -1.199894 0.607259 9 6 0 -4.121239 0.410355 2.093593 10 1 0 -5.031423 0.011017 2.551047 11 1 0 -3.277587 0.018206 2.669415 12 6 0 -4.121192 1.965171 2.093438 13 1 0 -3.277509 2.357383 2.669172 14 1 0 -5.031350 2.364653 2.550818 15 6 0 -7.104183 1.187704 0.969001 16 1 0 -8.171370 1.187714 0.721251 17 1 0 -6.981335 1.187779 2.063186 18 8 0 -6.501427 2.334372 0.404527 19 8 0 -6.501500 0.040924 0.404680 20 6 0 -5.244347 1.963569 -0.166639 21 1 0 -5.217707 2.371697 -1.180475 22 6 0 -5.244379 0.411567 -0.166498 23 1 0 -5.217720 0.003251 -1.180258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338867 0.000000 3 C 2.400946 1.515564 0.000000 4 C 1.515564 2.400945 2.589955 0.000000 5 H 1.087487 2.146236 3.439078 2.281298 0.000000 6 H 2.146236 1.087487 2.281296 3.439077 2.557162 7 H 3.340336 2.182828 1.093106 3.682655 4.300070 8 H 2.182830 3.340336 3.682655 1.093106 2.506021 9 C 2.485094 2.873566 2.537873 1.553670 3.324747 10 H 3.433538 3.865279 3.288080 2.171558 4.244546 11 H 2.764932 3.282790 3.283098 2.172636 3.339369 12 C 2.873565 2.485093 1.553671 2.537872 3.876834 13 H 3.282776 2.764921 2.172634 3.283089 4.139194 14 H 3.865279 3.433537 2.171560 3.288082 4.902529 15 C 4.465594 4.465601 3.360314 3.360294 5.446409 16 H 5.463347 5.463351 4.347865 4.347853 6.410058 17 H 4.715166 4.715181 3.533322 3.533280 5.713167 18 O 4.144998 3.756382 2.494466 3.487441 5.183959 19 O 3.756388 4.145007 3.487467 2.494483 4.583528 20 C 2.845601 2.453469 1.549726 2.534023 3.853860 21 H 3.265737 2.737511 2.174176 3.295643 4.129849 22 C 2.453462 2.845591 2.534021 1.549727 3.299007 23 H 2.737473 3.265693 3.295621 2.174166 3.316446 6 7 8 9 10 6 H 0.000000 7 H 2.506018 0.000000 8 H 4.300071 4.775010 0.000000 9 C 3.876836 3.498844 2.194914 0.000000 10 H 4.902529 4.189782 2.513095 1.094153 0.000000 11 H 4.139210 4.174056 2.500623 1.094121 1.757841 12 C 3.324744 2.194914 3.498844 1.554816 2.203779 13 H 3.339356 2.500623 4.174048 2.198655 2.931825 14 H 4.244544 2.513097 4.189784 2.203778 2.353635 15 C 5.446421 3.935650 3.935615 3.281301 2.860733 16 H 6.410065 4.810747 4.810724 4.346398 3.819952 17 H 5.713192 4.090283 4.090213 2.964029 2.329149 18 O 4.583530 2.802781 4.336671 3.495723 3.488042 19 O 5.183964 4.336699 2.802785 2.941861 2.601713 20 C 3.299015 2.180062 3.487620 2.963527 3.353149 21 H 3.316488 2.476717 4.176549 3.970973 4.419477 22 C 3.853849 3.487620 2.180061 2.523778 2.755148 23 H 4.129800 4.176528 2.476713 3.476507 3.735961 11 12 13 14 15 11 H 0.000000 12 C 2.198657 0.000000 13 H 2.339177 1.094121 0.000000 14 H 2.931819 1.094153 1.757845 0.000000 15 C 4.347639 3.281318 4.347661 2.860767 0.000000 16 H 5.395573 4.346410 5.395590 3.819977 1.095568 17 H 3.931052 2.964063 3.931096 2.329218 1.101060 18 O 4.570283 2.941810 3.939897 2.601655 1.413079 19 O 3.939943 3.495782 4.570341 3.488118 1.413078 20 C 3.961790 2.523772 3.473523 2.755143 2.313143 21 H 4.911684 3.476509 4.310957 3.735951 3.095299 22 C 3.473529 2.963536 3.961792 3.353167 2.313139 23 H 4.310953 3.970968 4.911666 4.419489 3.095316 16 17 18 19 20 16 H 0.000000 17 H 1.793592 0.000000 18 O 2.050329 2.072712 0.000000 19 O 2.050321 2.072719 2.293449 0.000000 20 C 3.155593 2.931058 1.429678 2.367151 0.000000 21 H 3.707089 3.877291 2.039991 3.097313 1.093226 22 C 3.155595 2.931043 2.367154 1.429676 1.552001 23 H 3.707120 3.877290 3.097349 2.039985 2.207029 21 22 23 21 H 0.000000 22 C 2.207028 0.000000 23 H 2.368446 1.093225 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 -2.020120 0.669471 -0.665914 2 6 0 -2.020130 -0.669396 -0.665964 3 6 0 -0.796077 -1.294975 -0.027779 4 6 0 -0.796054 1.294981 -0.027686 5 1 0 -2.825851 1.278639 -1.068827 6 1 0 -2.825872 -1.278522 -1.068920 7 1 0 -0.821461 -2.387501 -0.052737 8 1 0 -0.821416 2.387510 -0.052566 9 6 0 -0.695173 0.777358 1.433745 10 1 0 0.215463 1.176742 1.890260 11 1 0 -1.538253 1.169529 2.010389 12 6 0 -0.695191 -0.777458 1.433690 13 1 0 -1.538288 -1.169648 2.010296 14 1 0 0.215433 -1.176893 1.890182 15 6 0 2.286654 -0.000009 0.306208 16 1 0 3.353593 -0.000016 0.057387 17 1 0 2.164906 -0.000016 1.400516 18 8 0 1.683353 -1.146725 -0.257586 19 8 0 1.683384 1.146724 -0.257581 20 6 0 0.425693 -0.775980 -0.827514 21 1 0 0.398043 -1.184175 -1.841296 22 6 0 0.425697 0.776021 -0.827472 23 1 0 0.398013 1.184272 -1.841231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115924 1.1830532 1.0837603 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 677.1265732575 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000790 -0.000004 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=164757679. 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) = -500.584850204 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 0.000028574 -0.001073469 0.000235945 2 6 0.000028733 0.001073694 0.000235382 3 6 0.001112182 -0.000597326 -0.000408359 4 6 0.001111640 0.000596792 -0.000408638 5 1 -0.000191574 0.000434526 0.000046353 6 1 -0.000191606 -0.000434612 0.000046397 7 1 -0.000148186 0.000608237 0.000173214 8 1 -0.000148057 -0.000608173 0.000173279 9 6 0.000147916 0.000262740 -0.000117632 10 1 -0.000332888 -0.000115566 0.000194458 11 1 0.000318532 0.000008890 0.000063245 12 6 0.000148558 -0.000263144 -0.000118258 13 1 0.000318300 -0.000008689 0.000063623 14 1 -0.000332952 0.000115971 0.000194539 15 6 -0.000290992 0.000000044 -0.000577276 16 1 -0.000834223 0.000000391 0.000007472 17 1 0.000040950 -0.000000246 0.000823290 18 8 0.000556743 -0.001251035 -0.000667993 19 8 0.000557781 0.001250323 -0.000666100 20 6 -0.000807811 0.001275595 0.000978664 21 1 -0.000141808 0.000281400 -0.000624290 22 6 -0.000807604 -0.001275213 0.000977287 23 1 -0.000142207 -0.000281131 -0.000624603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275595 RMS 0.000562908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839639 RMS 0.000283450 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= -3.50D-04 DEPred=-3.43D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.54D-02 DXNew= 8.4853D-01 2.5610D-01 Trust test= 1.02D+00 RLast= 8.54D-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 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04930 0.04973 Eigenvalues --- 0.05200 0.05205 0.05546 0.06555 0.06884 Eigenvalues --- 0.07452 0.07644 0.07760 0.07798 0.08198 Eigenvalues --- 0.08461 0.08765 0.08873 0.10196 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14977 0.15985 Eigenvalues --- 0.16309 0.19024 0.20791 0.23682 0.24184 Eigenvalues --- 0.25473 0.25784 0.27286 0.27765 0.27808 Eigenvalues --- 0.30074 0.32623 0.32907 0.32944 0.32950 Eigenvalues --- 0.33113 0.33158 0.33255 0.33289 0.33741 Eigenvalues --- 0.34292 0.35731 0.36090 0.36216 0.36755 Eigenvalues --- 0.38166 0.39336 0.51234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.66733059D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02682 -0.02682 Iteration 1 RMS(Cart)= 0.00487811 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53009 0.00053 0.00012 0.00130 0.00142 2.53151 R2 2.86400 -0.00029 -0.00016 -0.00112 -0.00128 2.86272 R3 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R4 2.86400 -0.00029 -0.00016 -0.00112 -0.00128 2.86272 R5 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R6 2.06567 0.00060 -0.00002 0.00160 0.00158 2.06725 R7 2.93601 0.00016 0.00012 0.00073 0.00085 2.93687 R8 2.92856 0.00084 -0.00002 0.00297 0.00295 2.93151 R9 2.06567 0.00060 -0.00002 0.00160 0.00158 2.06725 R10 2.93601 0.00016 0.00012 0.00073 0.00085 2.93686 R11 2.92856 0.00084 -0.00002 0.00297 0.00295 2.93151 R12 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R13 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R14 2.93818 -0.00005 0.00007 -0.00017 -0.00009 2.93808 R15 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R16 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R17 2.07032 0.00081 0.00011 0.00257 0.00269 2.07301 R18 2.08070 0.00082 0.00019 0.00282 0.00302 2.08372 R19 2.67033 -0.00014 -0.00041 -0.00140 -0.00181 2.66852 R20 2.67033 -0.00014 -0.00041 -0.00140 -0.00181 2.66852 R21 2.70170 -0.00042 -0.00040 -0.00198 -0.00238 2.69932 R22 2.70170 -0.00042 -0.00040 -0.00198 -0.00238 2.69932 R23 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06776 R24 2.93286 0.00084 0.00013 0.00309 0.00322 2.93608 R25 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06776 A1 1.99626 0.00005 0.00006 0.00038 0.00045 1.99671 A2 2.16535 -0.00029 -0.00029 -0.00260 -0.00289 2.16247 A3 2.12144 0.00023 0.00023 0.00223 0.00246 2.12390 A4 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A5 2.16535 -0.00029 -0.00029 -0.00260 -0.00289 2.16247 A6 2.12144 0.00023 0.00023 0.00223 0.00246 2.12390 A7 1.96512 0.00014 0.00008 0.00200 0.00209 1.96720 A8 1.88710 -0.00026 0.00002 -0.00170 -0.00168 1.88541 A9 1.85584 0.00005 -0.00013 0.00007 -0.00006 1.85578 A10 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A11 1.91903 -0.00010 0.00004 -0.00030 -0.00026 1.91877 A12 1.89936 0.00022 -0.00002 0.00143 0.00141 1.90077 A13 1.96512 0.00014 0.00008 0.00200 0.00209 1.96720 A14 1.88710 -0.00026 0.00002 -0.00170 -0.00168 1.88542 A15 1.85583 0.00005 -0.00013 0.00007 -0.00006 1.85578 A16 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A17 1.91903 -0.00010 0.00004 -0.00029 -0.00026 1.91877 A18 1.89936 0.00022 -0.00002 0.00143 0.00141 1.90077 A19 1.90169 0.00002 -0.00012 0.00079 0.00067 1.90236 A20 1.90318 -0.00006 0.00013 -0.00094 -0.00081 1.90237 A21 1.91042 0.00009 0.00003 0.00037 0.00040 1.91081 A22 1.86563 0.00006 0.00013 0.00103 0.00117 1.86680 A23 1.94447 -0.00007 -0.00011 0.00031 0.00020 1.94467 A24 1.93740 -0.00005 -0.00005 -0.00155 -0.00160 1.93580 A25 1.91041 0.00009 0.00003 0.00037 0.00040 1.91081 A26 1.90318 -0.00006 0.00013 -0.00094 -0.00081 1.90237 A27 1.90170 0.00002 -0.00012 0.00079 0.00066 1.90236 A28 1.93740 -0.00005 -0.00005 -0.00155 -0.00160 1.93580 A29 1.94447 -0.00007 -0.00011 0.00031 0.00020 1.94467 A30 1.86564 0.00006 0.00013 0.00103 0.00116 1.86680 A31 1.91071 -0.00013 -0.00081 -0.00286 -0.00367 1.90704 A32 1.90198 0.00033 0.00019 0.00261 0.00279 1.90477 A33 1.90197 0.00033 0.00019 0.00261 0.00280 1.90477 A34 1.92764 0.00015 0.00016 0.00036 0.00052 1.92816 A35 1.92765 0.00015 0.00016 0.00035 0.00052 1.92817 A36 1.89346 -0.00082 0.00013 -0.00298 -0.00285 1.89060 A37 1.90094 0.00084 -0.00005 0.00365 0.00360 1.90454 A38 1.90094 0.00084 -0.00005 0.00365 0.00360 1.90454 A39 1.98336 0.00071 -0.00009 0.00580 0.00571 1.98907 A40 1.91088 -0.00011 -0.00005 -0.00088 -0.00093 1.90995 A41 1.91228 -0.00015 0.00003 -0.00049 -0.00046 1.91182 A42 1.87035 -0.00020 0.00035 -0.00151 -0.00116 1.86919 A43 1.83310 -0.00041 -0.00007 -0.00172 -0.00180 1.83130 A44 1.95348 0.00017 -0.00018 -0.00121 -0.00138 1.95210 A45 1.98338 0.00071 -0.00009 0.00579 0.00570 1.98908 A46 1.91228 -0.00015 0.00004 -0.00049 -0.00046 1.91182 A47 1.91086 -0.00011 -0.00005 -0.00087 -0.00092 1.90994 A48 1.83310 -0.00041 -0.00007 -0.00172 -0.00180 1.83130 A49 1.87034 -0.00020 0.00035 -0.00150 -0.00116 1.86919 A50 1.95348 0.00017 -0.00018 -0.00121 -0.00138 1.95210 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12470 -0.00002 -0.00015 0.00128 0.00112 3.12582 D3 -3.12470 0.00002 0.00015 -0.00128 -0.00112 -3.12582 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13132 0.00011 0.00002 0.00119 0.00121 3.13253 D6 -1.00850 -0.00004 0.00009 -0.00053 -0.00044 -1.00893 D7 1.02874 0.00012 0.00001 0.00033 0.00034 1.02908 D8 -0.02670 0.00008 -0.00014 0.00238 0.00224 -0.02445 D9 2.11667 -0.00007 -0.00006 0.00066 0.00060 2.11728 D10 -2.12928 0.00009 -0.00014 0.00152 0.00138 -2.12790 D11 -3.13132 -0.00011 -0.00002 -0.00119 -0.00120 -3.13253 D12 1.00850 0.00004 -0.00009 0.00053 0.00044 1.00893 D13 -1.02873 -0.00012 -0.00001 -0.00033 -0.00034 -1.02908 D14 0.02669 -0.00008 0.00014 -0.00238 -0.00224 0.02445 D15 -2.11667 0.00007 0.00006 -0.00066 -0.00060 -2.11728 D16 2.12928 -0.00009 0.00014 -0.00153 -0.00138 2.12790 D17 -0.95669 -0.00005 0.00011 -0.00041 -0.00030 -0.95699 D18 1.16580 -0.00009 0.00015 -0.00267 -0.00253 1.16327 D19 -3.08695 -0.00004 0.00031 -0.00153 -0.00122 -3.08817 D20 -3.11849 -0.00002 -0.00001 -0.00083 -0.00084 -3.11933 D21 -0.99601 -0.00006 0.00003 -0.00309 -0.00306 -0.99907 D22 1.03443 -0.00001 0.00018 -0.00194 -0.00176 1.03267 D23 1.05216 -0.00001 -0.00005 -0.00048 -0.00053 1.05163 D24 -3.10854 -0.00005 -0.00001 -0.00275 -0.00276 -3.11129 D25 -1.07810 0.00000 0.00015 -0.00160 -0.00145 -1.07955 D26 3.01991 -0.00018 -0.00014 0.00091 0.00077 3.02069 D27 -1.17285 -0.00005 0.00021 0.00219 0.00240 -1.17044 D28 0.97567 -0.00001 -0.00001 -0.00021 -0.00022 0.97545 D29 -1.13119 -0.00004 -0.00010 0.00320 0.00311 -1.12808 D30 0.95924 0.00009 0.00025 0.00448 0.00474 0.96397 D31 3.10776 0.00013 0.00003 0.00209 0.00211 3.10987 D32 0.99091 -0.00002 -0.00008 0.00215 0.00207 0.99298 D33 3.08133 0.00012 0.00027 0.00343 0.00370 3.08503 D34 -1.05334 0.00016 0.00004 0.00103 0.00107 -1.05226 D35 3.08694 0.00004 -0.00031 0.00153 0.00122 3.08817 D36 -1.16581 0.00009 -0.00015 0.00268 0.00254 -1.16327 D37 0.95668 0.00005 -0.00011 0.00042 0.00031 0.95699 D38 -1.03443 0.00001 -0.00018 0.00194 0.00176 -1.03267 D39 0.99600 0.00006 -0.00003 0.00310 0.00307 0.99907 D40 3.11849 0.00002 0.00001 0.00083 0.00084 3.11933 D41 1.07810 0.00000 -0.00015 0.00160 0.00145 1.07955 D42 3.10853 0.00005 0.00001 0.00275 0.00276 3.11129 D43 -1.05217 0.00001 0.00005 0.00049 0.00053 -1.05163 D44 -3.01995 0.00018 0.00014 -0.00089 -0.00075 -3.02071 D45 -0.97570 0.00001 0.00001 0.00023 0.00024 -0.97546 D46 1.17281 0.00005 -0.00021 -0.00217 -0.00238 1.17043 D47 1.13115 0.00004 0.00010 -0.00318 -0.00309 1.12806 D48 -3.10778 -0.00013 -0.00003 -0.00207 -0.00210 -3.10988 D49 -0.95927 -0.00009 -0.00025 -0.00446 -0.00472 -0.96398 D50 -0.99094 0.00002 0.00008 -0.00213 -0.00205 -0.99299 D51 1.05331 -0.00016 -0.00004 -0.00101 -0.00106 1.05225 D52 -3.08136 -0.00012 -0.00027 -0.00341 -0.00368 -3.08504 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10174 0.00005 -0.00015 0.00191 0.00176 -2.09998 D55 2.10441 0.00005 -0.00021 0.00143 0.00122 2.10563 D56 -2.10440 -0.00005 0.00021 -0.00144 -0.00123 -2.10563 D57 2.07704 0.00000 0.00006 0.00047 0.00053 2.07757 D58 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D59 2.10175 -0.00005 0.00015 -0.00192 -0.00177 2.09998 D60 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D61 -2.07702 0.00000 -0.00006 -0.00049 -0.00055 -2.07757 D62 -2.40179 0.00004 -0.00073 -0.00055 -0.00127 -2.40307 D63 1.78184 -0.00009 0.00006 0.00111 0.00117 1.78301 D64 -0.33318 0.00016 -0.00033 0.00236 0.00203 -0.33115 D65 2.40183 -0.00004 0.00073 0.00053 0.00125 2.40308 D66 -1.78180 0.00009 -0.00006 -0.00113 -0.00119 -1.78299 D67 0.33321 -0.00016 0.00033 -0.00237 -0.00205 0.33116 D68 -1.89064 0.00006 0.00023 -0.00254 -0.00232 -1.89296 D69 2.27927 -0.00011 0.00010 -0.00401 -0.00392 2.27536 D70 0.19916 0.00000 0.00017 -0.00104 -0.00087 0.19829 D71 1.89058 -0.00006 -0.00022 0.00258 0.00235 1.89293 D72 -0.19923 0.00000 -0.00017 0.00107 0.00091 -0.19833 D73 -2.27934 0.00011 -0.00010 0.00405 0.00395 -2.27539 D74 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D75 2.13656 0.00052 -0.00013 0.00561 0.00547 2.14203 D76 -2.12308 0.00013 0.00015 0.00223 0.00238 -2.12070 D77 -2.13649 -0.00052 0.00013 -0.00564 -0.00551 -2.14200 D78 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D79 2.02359 -0.00039 0.00029 -0.00340 -0.00311 2.02048 D80 2.12314 -0.00013 -0.00015 -0.00226 -0.00242 2.12072 D81 -2.02351 0.00039 -0.00029 0.00335 0.00307 -2.02044 D82 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.027862 0.001800 NO RMS Displacement 0.004875 0.001200 NO Predicted change in Energy=-3.147921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799081 0.517712 -0.006994 2 6 0 -2.799048 1.857328 -0.007126 3 6 0 -4.020775 2.483299 0.633516 4 6 0 -4.020840 -0.108073 0.633771 5 1 0 -1.993563 -0.088626 -0.413303 6 1 0 -1.993499 2.463546 -0.413554 7 1 0 -3.996430 3.576723 0.610328 8 1 0 -3.996551 -1.201502 0.610796 9 6 0 -4.115940 0.410375 2.095777 10 1 0 -5.024529 0.010653 2.557201 11 1 0 -3.268813 0.019751 2.668120 12 6 0 -4.115900 1.965142 2.095624 13 1 0 -3.268752 2.355835 2.667889 14 1 0 -5.024469 2.365000 2.556970 15 6 0 -7.112140 1.187712 0.962373 16 1 0 -8.180045 1.187717 0.711439 17 1 0 -6.996080 1.187804 2.058906 18 8 0 -6.504779 2.332419 0.401259 19 8 0 -6.504842 0.042879 0.401451 20 6 0 -5.245794 1.964419 -0.164349 21 1 0 -5.217951 2.371507 -1.179631 22 6 0 -5.245829 0.410712 -0.164202 23 1 0 -5.217989 0.003429 -1.179406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339616 0.000000 3 C 2.401317 1.514886 0.000000 4 C 1.514886 2.401317 2.591373 0.000000 5 H 1.087011 2.144883 3.438055 2.281797 0.000000 6 H 2.144883 1.087011 2.281797 3.438056 2.552172 7 H 3.342496 2.184329 1.093940 3.684951 4.300475 8 H 2.184329 3.342496 3.684951 1.093940 2.509827 9 C 2.483401 2.872294 2.538558 1.554122 3.323999 10 H 3.432903 3.865067 3.289691 2.172802 4.245057 11 H 2.761313 3.279376 3.282397 2.172662 3.336642 12 C 2.872293 2.483401 1.554123 2.538557 3.875177 13 H 3.279372 2.761310 2.172661 3.282394 4.134639 14 H 3.865066 3.432902 2.172802 3.289689 4.901959 15 C 4.471135 4.471138 3.367971 3.367963 5.451730 16 H 5.469902 5.469903 4.357078 4.357074 6.416125 17 H 4.725649 4.725656 3.544358 3.544342 5.724183 18 O 4.146328 3.758315 2.499397 3.489988 5.184212 19 O 3.758318 4.146332 3.489999 2.499405 4.586149 20 C 2.846775 2.454130 1.551288 2.536283 3.854086 21 H 3.265358 2.736830 2.175599 3.296941 4.127492 22 C 2.454127 2.846772 2.536282 1.551289 3.299792 23 H 2.736814 3.265341 3.296932 2.175594 3.315466 6 7 8 9 10 6 H 0.000000 7 H 2.509827 0.000000 8 H 4.300475 4.778225 0.000000 9 C 3.875178 3.499514 2.194897 0.000000 10 H 4.901960 4.190961 2.512877 1.094634 0.000000 11 H 4.134643 4.173246 2.500729 1.094435 1.759239 12 C 3.323999 2.194897 3.499513 1.554766 2.204243 13 H 3.336639 2.500727 4.173244 2.197692 2.931703 14 H 4.245056 2.512877 4.190960 2.204242 2.354347 15 C 5.451735 3.941948 3.941934 3.296373 2.878726 16 H 6.416128 4.818735 4.818726 4.363210 3.840521 17 H 5.724193 4.099171 4.099144 2.983448 2.349680 18 O 4.586149 2.807813 4.338631 3.503170 3.497117 19 O 5.184214 4.338641 2.807817 2.951720 2.615268 20 C 3.299796 2.181870 3.490632 2.966444 3.357528 21 H 3.315484 2.479639 4.178976 3.973508 4.424360 22 C 3.854083 3.490633 2.181869 2.526689 2.759539 23 H 4.127474 4.178968 2.479636 3.479503 3.741619 11 12 13 14 15 11 H 0.000000 12 C 2.197693 0.000000 13 H 2.336084 1.094435 0.000000 14 H 2.931702 1.094634 1.759241 0.000000 15 C 4.364042 3.296378 4.364049 2.878735 0.000000 16 H 5.414143 4.363213 5.414147 3.840526 1.096991 17 H 3.953227 2.983460 3.953242 2.349703 1.102657 18 O 4.578053 2.951696 3.950953 2.615238 1.412123 19 O 3.950975 3.503193 4.578076 3.497143 1.412122 20 C 3.963971 2.526686 3.476129 2.759534 2.314308 21 H 4.912747 3.479504 4.313123 3.741613 3.094754 22 C 3.476132 2.966447 3.963972 3.357531 2.314307 23 H 4.313121 3.973504 4.912739 4.424361 3.094762 16 17 18 19 20 16 H 0.000000 17 H 1.793722 0.000000 18 O 2.052577 2.073478 0.000000 19 O 2.052572 2.073481 2.289540 0.000000 20 C 3.159130 2.934193 1.428419 2.365935 0.000000 21 H 3.708302 3.879563 2.038791 3.094902 1.094209 22 C 3.159130 2.934187 2.365937 1.428418 1.553707 23 H 3.708316 3.879563 3.094919 2.038787 2.208301 21 22 23 21 H 0.000000 22 C 2.208300 0.000000 23 H 2.368077 1.094209 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 -2.017692 0.669823 -0.672295 2 6 0 -2.017696 -0.669793 -0.672316 3 6 0 -0.797516 -1.295685 -0.028653 4 6 0 -0.797508 1.295688 -0.028614 5 1 0 -2.822233 1.276109 -1.080612 6 1 0 -2.822242 -1.276063 -1.080650 7 1 0 -0.821781 -2.389111 -0.051809 8 1 0 -0.821765 2.389114 -0.051740 9 6 0 -0.705951 0.777363 1.433661 10 1 0 0.201505 1.177144 1.897260 11 1 0 -1.554475 1.168017 2.003911 12 6 0 -0.705957 -0.777403 1.433639 13 1 0 -1.554485 -1.168067 2.003874 14 1 0 0.201496 -1.177203 1.897225 15 6 0 2.293012 -0.000003 0.307609 16 1 0 3.361524 -0.000006 0.059272 17 1 0 2.174287 -0.000007 1.403856 18 8 0 1.687042 -1.144770 -0.254884 19 8 0 1.687055 1.144770 -0.254883 20 6 0 0.429427 -0.776845 -0.823582 21 1 0 0.404061 -1.184018 -1.838894 22 6 0 0.429429 0.776862 -0.823564 23 1 0 0.404048 1.184060 -1.838866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116160 1.1797018 1.0812186 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 676.7336527444 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000009 0.001540 -0.000002 Ang= 0.18 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=164757679. 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) = -500.584876109 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 -0.000075580 0.000009654 0.000005120 2 6 -0.000075563 -0.000009652 0.000005062 3 6 0.000166220 -0.000130478 -0.000054467 4 6 0.000165888 0.000130206 -0.000054748 5 1 -0.000061360 0.000054421 0.000022311 6 1 -0.000061397 -0.000054459 0.000022267 7 1 -0.000028398 0.000069455 0.000038171 8 1 -0.000028314 -0.000069424 0.000038277 9 6 -0.000082216 0.000175566 -0.000144271 10 1 -0.000136832 -0.000009789 0.000080649 11 1 0.000028342 -0.000072482 0.000014425 12 6 -0.000081959 -0.000175671 -0.000144649 13 1 0.000028247 0.000072560 0.000014598 14 1 -0.000136848 0.000009991 0.000080804 15 6 -0.000057636 0.000000255 0.000603516 16 1 0.000117953 0.000000184 -0.000266867 17 1 0.000148439 -0.000000235 0.000008597 18 8 0.000255505 0.000254911 -0.000147827 19 8 0.000255835 -0.000255546 -0.000146682 20 6 -0.000171564 0.000359778 0.000057215 21 1 0.000001346 0.000109765 -0.000043964 22 6 -0.000171272 -0.000359538 0.000056582 23 1 0.000001163 -0.000109470 -0.000044120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603516 RMS 0.000144791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329571 RMS 0.000089483 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= -2.59D-05 DEPred=-3.15D-05 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 8.4853D-01 7.6816D-02 Trust test= 8.23D-01 RLast= 2.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01123 0.01282 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04524 0.04930 0.04931 Eigenvalues --- 0.05187 0.05198 0.05735 0.06549 0.06888 Eigenvalues --- 0.07449 0.07644 0.07762 0.07813 0.08135 Eigenvalues --- 0.08173 0.08873 0.09509 0.10262 0.10293 Eigenvalues --- 0.11818 0.11996 0.12223 0.14580 0.15987 Eigenvalues --- 0.16330 0.19028 0.21034 0.23973 0.24196 Eigenvalues --- 0.25488 0.25786 0.27743 0.27811 0.28346 Eigenvalues --- 0.30262 0.32559 0.32907 0.32950 0.32951 Eigenvalues --- 0.33056 0.33151 0.33158 0.33289 0.33481 Eigenvalues --- 0.33880 0.35270 0.36082 0.36216 0.36236 Eigenvalues --- 0.38276 0.39338 0.51070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.84872118D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84403 0.16857 -0.01260 Iteration 1 RMS(Cart)= 0.00207450 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000207 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 2.53151 0.00001 -0.00017 -0.00001 -0.00018 2.53133 R2 2.86272 -0.00009 0.00012 -0.00053 -0.00040 2.86232 R3 2.05415 -0.00008 0.00016 -0.00040 -0.00025 2.05391 R4 2.86272 -0.00009 0.00012 -0.00053 -0.00040 2.86232 R5 2.05415 -0.00008 0.00016 -0.00040 -0.00025 2.05391 R6 2.06725 0.00007 -0.00026 0.00051 0.00025 2.06750 R7 2.93687 -0.00003 -0.00008 -0.00003 -0.00011 2.93676 R8 2.93151 -0.00022 -0.00047 0.00021 -0.00026 2.93125 R9 2.06725 0.00007 -0.00026 0.00051 0.00025 2.06750 R10 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R11 2.93151 -0.00022 -0.00047 0.00021 -0.00026 2.93125 R12 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R13 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R14 2.93808 -0.00009 0.00005 -0.00034 -0.00030 2.93779 R15 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R16 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R17 2.07301 -0.00005 -0.00037 0.00035 -0.00002 2.07300 R18 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 R19 2.66852 0.00023 0.00009 0.00035 0.00044 2.66896 R20 2.66852 0.00023 0.00009 0.00035 0.00044 2.66896 R21 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R22 2.69932 -0.00031 0.00018 -0.00078 -0.00059 2.69872 R23 2.06776 0.00008 -0.00030 0.00060 0.00030 2.06806 R24 2.93608 0.00033 -0.00044 0.00218 0.00174 2.93782 R25 2.06776 0.00008 -0.00030 0.00060 0.00030 2.06806 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A3 2.12390 0.00000 -0.00028 0.00040 0.00012 2.12402 A4 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A5 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A6 2.12390 0.00000 -0.00028 0.00040 0.00012 2.12402 A7 1.96720 0.00003 -0.00029 0.00076 0.00047 1.96767 A8 1.88541 0.00005 0.00027 0.00040 0.00067 1.88609 A9 1.85578 0.00003 -0.00005 0.00049 0.00044 1.85622 A10 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A11 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A12 1.90077 -0.00012 -0.00023 -0.00088 -0.00111 1.89966 A13 1.96720 0.00003 -0.00029 0.00076 0.00047 1.96767 A14 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A15 1.85578 0.00003 -0.00005 0.00049 0.00044 1.85621 A16 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A17 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A18 1.90077 -0.00012 -0.00023 -0.00088 -0.00111 1.89966 A19 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A20 1.90237 -0.00004 0.00019 -0.00052 -0.00033 1.90204 A21 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A22 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A23 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A24 1.93580 -0.00001 0.00023 0.00016 0.00039 1.93619 A25 1.91081 0.00003 -0.00005 0.00013 0.00008 1.91090 A26 1.90237 -0.00004 0.00019 -0.00052 -0.00033 1.90204 A27 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A28 1.93580 -0.00001 0.00023 0.00016 0.00039 1.93619 A29 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A30 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A31 1.90704 0.00022 0.00019 0.00150 0.00169 1.90873 A32 1.90477 -0.00016 -0.00035 -0.00084 -0.00119 1.90358 A33 1.90477 -0.00016 -0.00035 -0.00084 -0.00119 1.90358 A34 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92852 A35 1.92817 -0.00003 0.00000 0.00036 0.00035 1.92852 A36 1.89060 0.00017 0.00051 -0.00058 -0.00007 1.89053 A37 1.90454 -0.00019 -0.00059 0.00034 -0.00024 1.90430 A38 1.90454 -0.00019 -0.00059 0.00034 -0.00024 1.90430 A39 1.98907 -0.00018 -0.00093 -0.00029 -0.00122 1.98785 A40 1.90995 0.00006 0.00012 0.00025 0.00038 1.91033 A41 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A42 1.86919 0.00005 0.00034 -0.00003 0.00032 1.86951 A43 1.83130 0.00009 0.00025 -0.00041 -0.00016 1.83114 A44 1.95210 0.00000 0.00013 0.00083 0.00097 1.95306 A45 1.98908 -0.00018 -0.00093 -0.00029 -0.00122 1.98785 A46 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A47 1.90994 0.00006 0.00012 0.00026 0.00038 1.91032 A48 1.83130 0.00009 0.00025 -0.00041 -0.00016 1.83114 A49 1.86919 0.00005 0.00034 -0.00002 0.00032 1.86951 A50 1.95210 0.00000 0.00013 0.00083 0.00097 1.95306 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12582 -0.00003 -0.00025 0.00054 0.00029 3.12611 D3 -3.12582 0.00003 0.00025 -0.00054 -0.00029 -3.12611 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13253 0.00003 -0.00018 0.00057 0.00039 3.13291 D6 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D7 1.02908 -0.00001 -0.00005 0.00000 -0.00005 1.02903 D8 -0.02445 0.00001 -0.00041 0.00108 0.00067 -0.02378 D9 2.11728 0.00006 -0.00012 0.00109 0.00097 2.11824 D10 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12766 D11 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D12 1.00893 -0.00009 -0.00011 -0.00058 -0.00069 1.00824 D13 -1.02908 0.00001 0.00005 0.00000 0.00005 -1.02903 D14 0.02445 -0.00001 0.00041 -0.00108 -0.00067 0.02378 D15 -2.11728 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D16 2.12790 0.00003 0.00028 -0.00052 -0.00023 2.12767 D17 -0.95699 0.00008 0.00010 0.00055 0.00065 -0.95634 D18 1.16327 0.00006 0.00046 0.00051 0.00097 1.16424 D19 -3.08817 0.00005 0.00033 0.00053 0.00087 -3.08730 D20 -3.11933 0.00000 0.00012 -0.00027 -0.00015 -3.11948 D21 -0.99907 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D22 1.03267 -0.00002 0.00036 -0.00029 0.00007 1.03275 D23 1.05163 0.00008 0.00006 0.00088 0.00094 1.05257 D24 -3.11129 0.00006 0.00043 0.00084 0.00127 -3.11003 D25 -1.07955 0.00006 0.00030 0.00086 0.00116 -1.07839 D26 3.02069 -0.00005 -0.00018 -0.00122 -0.00140 3.01929 D27 -1.17044 -0.00006 -0.00027 -0.00126 -0.00154 -1.17198 D28 0.97545 -0.00003 0.00003 -0.00029 -0.00026 0.97519 D29 -1.12808 0.00001 -0.00053 -0.00010 -0.00063 -1.12870 D30 0.96397 0.00000 -0.00062 -0.00014 -0.00076 0.96322 D31 3.10987 0.00003 -0.00032 0.00083 0.00052 3.11039 D32 0.99298 -0.00006 -0.00036 -0.00151 -0.00187 0.99111 D33 3.08503 -0.00008 -0.00045 -0.00155 -0.00200 3.08302 D34 -1.05226 -0.00005 -0.00015 -0.00058 -0.00072 -1.05299 D35 3.08817 -0.00005 -0.00034 -0.00053 -0.00087 3.08730 D36 -1.16327 -0.00006 -0.00046 -0.00051 -0.00097 -1.16424 D37 0.95699 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D38 -1.03267 0.00002 -0.00036 0.00029 -0.00007 -1.03275 D39 0.99907 0.00001 -0.00049 0.00032 -0.00018 0.99890 D40 3.11933 0.00000 -0.00013 0.00027 0.00015 3.11948 D41 1.07955 -0.00006 -0.00030 -0.00086 -0.00116 1.07839 D42 3.11129 -0.00006 -0.00043 -0.00084 -0.00127 3.11003 D43 -1.05163 -0.00008 -0.00006 -0.00088 -0.00094 -1.05257 D44 -3.02071 0.00005 0.00018 0.00123 0.00141 -3.01930 D45 -0.97546 0.00003 -0.00003 0.00029 0.00026 -0.97520 D46 1.17043 0.00006 0.00027 0.00127 0.00154 1.17197 D47 1.12806 -0.00001 0.00053 0.00010 0.00063 1.12869 D48 -3.10988 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D49 -0.96398 0.00000 0.00062 0.00014 0.00076 -0.96322 D50 -0.99299 0.00006 0.00036 0.00152 0.00188 -0.99112 D51 1.05225 0.00005 0.00015 0.00058 0.00073 1.05298 D52 -3.08504 0.00008 0.00045 0.00156 0.00201 -3.08303 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09998 0.00004 -0.00034 0.00045 0.00011 -2.09987 D55 2.10563 0.00004 -0.00029 0.00041 0.00012 2.10575 D56 -2.10563 -0.00004 0.00029 -0.00041 -0.00012 -2.10575 D57 2.07757 -0.00001 -0.00005 0.00005 -0.00001 2.07757 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09998 -0.00004 0.00034 -0.00045 -0.00011 2.09987 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07757 0.00001 0.00006 -0.00005 0.00001 -2.07756 D62 -2.40307 0.00012 -0.00014 -0.00003 -0.00018 -2.40324 D63 1.78301 -0.00003 -0.00016 -0.00156 -0.00172 1.78129 D64 -0.33115 -0.00008 -0.00047 -0.00185 -0.00232 -0.33347 D65 2.40308 -0.00012 0.00015 0.00002 0.00017 2.40325 D66 -1.78299 0.00003 0.00016 0.00155 0.00171 -1.78128 D67 0.33116 0.00008 0.00047 0.00185 0.00232 0.33348 D68 -1.89296 0.00010 0.00047 0.00201 0.00248 -1.89048 D69 2.27536 0.00010 0.00066 0.00189 0.00255 2.27790 D70 0.19829 0.00003 0.00022 0.00115 0.00136 0.19966 D71 1.89293 -0.00010 -0.00047 -0.00200 -0.00247 1.89046 D72 -0.19833 -0.00003 -0.00022 -0.00113 -0.00135 -0.19968 D73 -2.27539 -0.00010 -0.00066 -0.00187 -0.00253 -2.27792 D74 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D75 2.14203 -0.00017 -0.00092 -0.00078 -0.00170 2.14033 D76 -2.12070 -0.00006 -0.00030 -0.00064 -0.00094 -2.12164 D77 -2.14200 0.00017 0.00092 0.00077 0.00169 -2.14031 D78 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D79 2.02048 0.00011 0.00062 0.00013 0.00075 2.02123 D80 2.12072 0.00006 0.00030 0.00063 0.00093 2.12165 D81 -2.02044 -0.00011 -0.00061 -0.00015 -0.00077 -2.02121 D82 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012651 0.001800 NO RMS Displacement 0.002075 0.001200 NO Predicted change in Energy=-3.919423D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.798695 0.517759 -0.006789 2 6 0 -2.798662 1.857281 -0.006920 3 6 0 -4.020613 2.483326 0.632718 4 6 0 -4.020677 -0.108101 0.632971 5 1 0 -1.992970 -0.088292 -0.412769 6 1 0 -1.992907 2.463214 -0.413019 7 1 0 -3.996407 3.576896 0.610072 8 1 0 -3.996524 -1.201676 0.610538 9 6 0 -4.118314 0.410453 2.094711 10 1 0 -5.027965 0.010984 2.554819 11 1 0 -3.272178 0.019400 2.668396 12 6 0 -4.118275 1.965063 2.094559 13 1 0 -3.272119 2.356185 2.668166 14 1 0 -5.027905 2.364667 2.554589 15 6 0 -7.108783 1.187714 0.965296 16 1 0 -8.177018 1.187717 0.715803 17 1 0 -6.989385 1.187810 2.061560 18 8 0 -6.503376 2.332577 0.401811 19 8 0 -6.503435 0.042720 0.402014 20 6 0 -5.245420 1.964878 -0.165483 21 1 0 -5.218255 2.373007 -1.180538 22 6 0 -5.245455 0.410251 -0.165336 23 1 0 -5.218299 0.001927 -1.180311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401147 1.514673 0.000000 4 C 1.514673 2.401147 2.591427 0.000000 5 H 1.086881 2.144554 3.437674 2.281570 0.000000 6 H 2.144554 1.086881 2.281570 3.437674 2.551506 7 H 3.342656 2.184570 1.094072 3.685148 4.300415 8 H 2.184570 3.342656 3.685148 1.094072 2.510181 9 C 2.483790 2.872568 2.538459 1.554063 3.324649 10 H 3.433409 3.865373 3.289636 2.173087 4.245895 11 H 2.762093 3.280143 3.282540 2.172432 3.337896 12 C 2.872567 2.483790 1.554064 2.538458 3.875550 13 H 3.280141 2.762092 2.172432 3.282539 4.135680 14 H 3.865372 3.433409 2.173087 3.289636 4.902352 15 C 4.468853 4.468855 3.365414 3.365408 5.449660 16 H 5.467846 5.467847 4.354446 4.354443 6.414384 17 H 4.721114 4.721119 3.540277 3.540265 5.719695 18 O 4.145501 3.757375 2.498030 3.489146 5.183427 19 O 3.757377 4.145504 3.489153 2.498034 4.585339 20 C 2.847069 2.454249 1.551149 2.536684 3.854230 21 H 3.267094 2.738207 2.175870 3.298318 4.129156 22 C 2.454248 2.847066 2.536684 1.551150 3.299762 23 H 2.738197 3.267083 3.298313 2.175868 3.316627 6 7 8 9 10 6 H 0.000000 7 H 2.510181 0.000000 8 H 4.300415 4.778572 0.000000 9 C 3.875550 3.499339 2.194667 0.000000 10 H 4.902353 4.190690 2.512895 1.094869 0.000000 11 H 4.135683 4.173366 2.500097 1.094524 1.759476 12 C 3.324649 2.194666 3.499340 1.554610 2.204041 13 H 3.337894 2.500096 4.173365 2.197902 2.931861 14 H 4.245895 2.512894 4.190690 2.204041 2.353683 15 C 5.449664 3.939703 3.939694 3.289774 2.870728 16 H 6.414386 4.816312 4.816306 4.356443 3.831868 17 H 5.719702 4.095421 4.095403 2.974631 2.339956 18 O 4.585340 2.806528 4.338066 3.499856 3.493147 19 O 5.183428 4.338073 2.806529 2.947753 2.610093 20 C 3.299765 2.181770 3.491277 2.965651 3.356343 21 H 3.316638 2.479625 4.180782 3.973505 4.423602 22 C 3.854228 3.491277 2.181769 2.525521 2.757890 23 H 4.129143 4.180777 2.479624 3.478884 3.739988 11 12 13 14 15 11 H 0.000000 12 C 2.197902 0.000000 13 H 2.336785 1.094524 0.000000 14 H 2.931860 1.094869 1.759477 0.000000 15 C 4.357183 3.289779 4.357188 2.870735 0.000000 16 H 5.406943 4.356446 5.406947 3.831873 1.096983 17 H 3.943483 2.974640 3.943493 2.339973 1.102747 18 O 4.574804 2.947740 3.946891 2.610076 1.412355 19 O 3.946904 3.499871 4.574819 3.493165 1.412354 20 C 3.963513 2.525519 3.475141 2.757886 2.314038 21 H 4.913346 3.478884 4.312801 3.739983 3.095743 22 C 3.475143 2.965653 3.963514 3.356346 2.314037 23 H 4.312799 3.973504 4.913342 4.423604 3.095747 16 17 18 19 20 16 H 0.000000 17 H 1.794863 0.000000 18 O 2.051919 2.073998 0.000000 19 O 2.051917 2.073999 2.289858 0.000000 20 C 3.158309 2.933424 1.428104 2.366295 0.000000 21 H 3.708814 3.879793 2.038872 3.096191 1.094369 22 C 3.158309 2.933420 2.366296 1.428103 1.554627 23 H 3.708822 3.879793 3.096202 2.038870 2.209930 21 22 23 21 H 0.000000 22 C 2.209929 0.000000 23 H 2.371081 1.094368 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 -2.018638 0.669771 -0.669540 2 6 0 -2.018641 -0.669751 -0.669553 3 6 0 -0.797444 -1.295713 -0.028395 4 6 0 -0.797438 1.295714 -0.028371 5 1 0 -2.823889 1.275769 -1.076540 6 1 0 -2.823895 -1.275738 -1.076564 7 1 0 -0.821599 -2.389285 -0.050974 8 1 0 -0.821588 2.389287 -0.050930 9 6 0 -0.701542 0.777292 1.433531 10 1 0 0.207548 1.176822 1.894694 11 1 0 -1.548373 1.168377 2.006166 12 6 0 -0.701546 -0.777318 1.433516 13 1 0 -1.548381 -1.168408 2.006143 14 1 0 0.207541 -1.176861 1.894672 15 6 0 2.290296 -0.000002 0.307770 16 1 0 3.358829 -0.000004 0.059559 17 1 0 2.169584 -0.000004 1.403891 18 8 0 1.685591 -1.144929 -0.256339 19 8 0 1.685599 1.144929 -0.256338 20 6 0 0.428307 -0.777308 -0.825173 21 1 0 0.402368 -1.185527 -1.840224 22 6 0 0.428308 0.777319 -0.825163 23 1 0 0.402360 1.185553 -1.840207 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115073 1.1809828 1.0821718 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 676.8646879943 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000592 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.584879984 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 -0.000069854 -0.000046122 0.000038313 2 6 -0.000069855 0.000046103 0.000038295 3 6 0.000071813 -0.000033104 -0.000026531 4 6 0.000071662 0.000032970 -0.000026772 5 1 -0.000000649 -0.000008648 -0.000004461 6 1 -0.000000663 0.000008640 -0.000004478 7 1 -0.000000319 -0.000013182 0.000003685 8 1 -0.000000283 0.000013194 0.000003755 9 6 0.000002430 0.000059506 0.000021735 10 1 0.000042953 -0.000008614 -0.000009850 11 1 -0.000010208 -0.000010857 0.000020267 12 6 0.000002513 -0.000059503 0.000021487 13 1 -0.000010240 0.000010886 0.000020330 14 1 0.000042932 0.000008656 -0.000009757 15 6 -0.000225340 0.000000220 0.000207072 16 1 0.000093733 0.000000097 -0.000026459 17 1 0.000059598 -0.000000116 -0.000115609 18 8 0.000072903 0.000088920 -0.000084026 19 8 0.000073095 -0.000089325 -0.000083501 20 6 -0.000053904 0.000089369 -0.000019048 21 1 -0.000019263 -0.000013506 0.000027464 22 6 -0.000053676 -0.000089239 -0.000019296 23 1 -0.000019379 0.000013654 0.000027386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225340 RMS 0.000057793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109261 RMS 0.000024741 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= -3.88D-06 DEPred=-3.92D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2971D-02 Trust test= 9.89D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01258 0.01610 Eigenvalues --- 0.01828 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05185 0.05195 0.05829 0.06550 0.06910 Eigenvalues --- 0.07442 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08774 0.08870 0.09292 0.10261 0.10341 Eigenvalues --- 0.11814 0.11993 0.12223 0.14577 0.15988 Eigenvalues --- 0.16320 0.19028 0.20662 0.23344 0.24193 Eigenvalues --- 0.25471 0.25786 0.27742 0.27811 0.28798 Eigenvalues --- 0.29804 0.32399 0.32907 0.32941 0.32950 Eigenvalues --- 0.33157 0.33158 0.33289 0.33358 0.33848 Eigenvalues --- 0.34710 0.35316 0.36078 0.36216 0.36695 Eigenvalues --- 0.37024 0.39335 0.51074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.99835366D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01672 -0.01676 -0.00777 0.00780 Iteration 1 RMS(Cart)= 0.00021549 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 -0.00004 0.00007 0.00004 2.53137 R2 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R5 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R7 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93684 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R11 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R13 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R14 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R15 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R16 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R17 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 R18 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R19 2.66896 0.00009 0.00013 0.00019 0.00031 2.66928 R20 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R21 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R22 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R23 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R24 2.93782 0.00007 -0.00001 0.00035 0.00034 2.93816 R25 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A3 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A4 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A5 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A6 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A7 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A8 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A9 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A10 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A11 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A12 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89989 A13 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A14 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A15 1.85621 0.00000 0.00005 -0.00012 -0.00007 1.85614 A16 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A17 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A18 1.89966 0.00004 -0.00001 0.00025 0.00023 1.89989 A19 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A20 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A21 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A22 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A23 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A24 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A25 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A26 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A27 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A28 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A29 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A30 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A31 1.90873 0.00006 0.00027 0.00047 0.00074 1.90946 A32 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A33 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A34 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A35 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A36 1.89053 0.00000 -0.00004 0.00003 -0.00001 1.89052 A37 1.90430 -0.00002 0.00001 -0.00014 -0.00013 1.90417 A38 1.90430 -0.00002 0.00001 -0.00014 -0.00013 1.90417 A39 1.98785 0.00001 0.00001 0.00011 0.00011 1.98796 A40 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A41 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A42 1.86951 -0.00002 -0.00010 -0.00007 -0.00017 1.86934 A43 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A44 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A45 1.98785 0.00001 0.00001 0.00010 0.00011 1.98796 A46 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A47 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A48 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A49 1.86951 -0.00002 -0.00010 -0.00007 -0.00017 1.86934 A50 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D3 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13291 0.00000 0.00000 0.00010 0.00010 3.13302 D6 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D7 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D8 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D9 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D10 -2.12766 0.00002 0.00005 0.00027 0.00032 -2.12735 D11 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D12 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D13 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D14 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D15 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D16 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D17 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D18 1.16424 0.00000 -0.00003 0.00016 0.00014 1.16438 D19 -3.08730 -0.00001 -0.00007 -0.00005 -0.00012 -3.08742 D20 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D21 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D22 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D23 1.05257 0.00001 0.00003 -0.00002 0.00001 1.05258 D24 -3.11003 0.00001 0.00002 0.00014 0.00016 -3.10987 D25 -1.07839 -0.00001 -0.00002 -0.00007 -0.00010 -1.07848 D26 3.01929 0.00002 0.00002 0.00015 0.00016 3.01945 D27 -1.17198 0.00001 -0.00009 0.00019 0.00011 -1.17188 D28 0.97519 0.00000 0.00000 0.00011 0.00011 0.97531 D29 -1.12870 0.00001 0.00002 0.00008 0.00010 -1.12860 D30 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D31 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D32 0.99111 0.00002 -0.00001 0.00012 0.00011 0.99121 D33 3.08302 0.00001 -0.00011 0.00016 0.00005 3.08308 D34 -1.05299 0.00001 -0.00002 0.00008 0.00006 -1.05293 D35 3.08730 0.00001 0.00007 0.00005 0.00012 3.08742 D36 -1.16424 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D37 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D38 -1.03275 0.00000 0.00005 0.00000 0.00005 -1.03269 D39 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D40 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D41 1.07839 0.00001 0.00002 0.00007 0.00010 1.07848 D42 3.11003 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D43 -1.05257 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D44 -3.01930 -0.00002 -0.00002 -0.00014 -0.00016 -3.01945 D45 -0.97520 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D46 1.17197 -0.00001 0.00009 -0.00019 -0.00010 1.17187 D47 1.12869 -0.00001 -0.00002 -0.00008 -0.00010 1.12860 D48 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D49 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D50 -0.99112 -0.00002 0.00001 -0.00011 -0.00010 -0.99122 D51 1.05298 -0.00001 0.00002 -0.00008 -0.00006 1.05292 D52 -3.08303 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D55 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10574 D56 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10575 D57 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09987 0.00001 -0.00004 0.00021 0.00016 2.10003 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07756 0.00001 0.00002 0.00014 0.00016 -2.07741 D62 -2.40324 0.00002 0.00021 -0.00039 -0.00019 -2.40343 D63 1.78129 -0.00004 -0.00005 -0.00082 -0.00086 1.78042 D64 -0.33347 0.00000 0.00006 -0.00049 -0.00044 -0.33391 D65 2.40325 -0.00002 -0.00021 0.00039 0.00018 2.40343 D66 -1.78128 0.00004 0.00005 0.00081 0.00086 -1.78042 D67 0.33348 0.00000 -0.00006 0.00049 0.00043 0.33391 D68 -1.89048 0.00001 -0.00002 0.00034 0.00031 -1.89016 D69 2.27790 0.00000 0.00001 0.00020 0.00021 2.27812 D70 0.19966 0.00000 -0.00003 0.00029 0.00026 0.19992 D71 1.89046 -0.00001 0.00002 -0.00033 -0.00030 1.89016 D72 -0.19968 0.00000 0.00003 -0.00028 -0.00025 -0.19993 D73 -2.27792 0.00000 -0.00001 -0.00019 -0.00020 -2.27813 D74 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.14033 0.00001 0.00001 0.00008 0.00009 2.14042 D76 -2.12164 0.00000 -0.00006 -0.00002 -0.00008 -2.12172 D77 -2.14031 -0.00001 -0.00001 -0.00009 -0.00010 -2.14041 D78 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D79 2.02123 -0.00001 -0.00007 -0.00011 -0.00018 2.02105 D80 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D81 -2.02121 0.00001 0.00007 0.00010 0.00017 -2.02104 D82 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001381 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-2.337686D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5147 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5147 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0941 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5541 -DE/DX = 0.0 ! ! R8 R(3,20) 1.5511 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,22) 1.5511 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0949 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5546 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0945 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0949 -DE/DX = 0.0 ! ! R17 R(15,16) 1.097 -DE/DX = -0.0001 ! ! R18 R(15,17) 1.1027 -DE/DX = -0.0001 ! ! R19 R(15,18) 1.4124 -DE/DX = 0.0001 ! ! R20 R(15,19) 1.4124 -DE/DX = 0.0001 ! ! R21 R(18,20) 1.4281 -DE/DX = 0.0 ! ! R22 R(19,22) 1.4281 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0944 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5546 -DE/DX = 0.0001 ! ! R25 R(22,23) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4097 -DE/DX = 0.0 ! ! A2 A(2,1,5) 123.8866 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.6976 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4097 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.8866 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.6976 -DE/DX = 0.0 ! ! A7 A(2,3,7) 112.7394 -DE/DX = 0.0 ! ! A8 A(2,3,12) 108.0649 -DE/DX = 0.0 ! ! A9 A(2,3,20) 106.3534 -DE/DX = 0.0 ! ! A10 A(7,3,12) 110.7442 -DE/DX = 0.0 ! ! A11 A(7,3,20) 109.9317 -DE/DX = 0.0 ! ! A12 A(12,3,20) 108.8423 -DE/DX = 0.0 ! ! A13 A(1,4,8) 112.7394 -DE/DX = 0.0 ! ! A14 A(1,4,9) 108.065 -DE/DX = 0.0 ! ! A15 A(1,4,22) 106.3532 -DE/DX = 0.0 ! ! A16 A(8,4,9) 110.7443 -DE/DX = 0.0 ! ! A17 A(8,4,22) 109.9317 -DE/DX = 0.0 ! ! A18 A(9,4,22) 108.8425 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.0098 -DE/DX = 0.0 ! ! A20 A(4,9,11) 108.9787 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.4864 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9575 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.4025 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9353 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.4864 -DE/DX = 0.0 ! ! A26 A(3,12,13) 108.9787 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.0097 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9353 -DE/DX = 0.0 ! ! A29 A(9,12,14) 111.4025 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.9576 -DE/DX = 0.0 ! ! A31 A(16,15,17) 109.3619 -DE/DX = 0.0001 ! ! A32 A(16,15,18) 109.0671 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.0669 -DE/DX = 0.0 ! ! A34 A(17,15,18) 110.4959 -DE/DX = 0.0 ! ! A35 A(17,15,19) 110.4961 -DE/DX = 0.0 ! ! A36 A(18,15,19) 108.3195 -DE/DX = 0.0 ! ! A37 A(15,18,20) 109.1083 -DE/DX = 0.0 ! ! A38 A(15,19,22) 109.1083 -DE/DX = 0.0 ! ! A39 A(3,20,18) 113.8953 -DE/DX = 0.0 ! ! A40 A(3,20,21) 109.4537 -DE/DX = 0.0 ! ! A41 A(3,20,22) 109.5241 -DE/DX = 0.0 ! ! A42 A(18,20,21) 107.115 -DE/DX = 0.0 ! ! A43 A(18,20,22) 104.9168 -DE/DX = 0.0 ! ! A44 A(21,20,22) 111.9023 -DE/DX = 0.0 ! ! A45 A(4,22,19) 113.8956 -DE/DX = 0.0 ! ! A46 A(4,22,20) 109.5241 -DE/DX = 0.0 ! ! A47 A(4,22,23) 109.4534 -DE/DX = 0.0 ! ! A48 A(19,22,20) 104.9167 -DE/DX = 0.0 ! ! A49 A(19,22,23) 107.1149 -DE/DX = 0.0 ! ! A50 A(20,22,23) 111.9023 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 179.113 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -179.113 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.5028 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -57.7682 -DE/DX = 0.0 ! ! D7 D(2,1,4,22) 58.9592 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -1.3626 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 121.3665 -DE/DX = 0.0 ! ! D10 D(5,1,4,22) -121.9062 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -179.5029 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.7681 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) -58.9591 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 1.3625 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -121.3665 -DE/DX = 0.0 ! ! D16 D(6,2,3,20) 121.9063 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -54.7943 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 66.7061 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -176.8893 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -178.733 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -57.2326 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 59.172 -DE/DX = 0.0 ! ! D23 D(20,3,12,9) 60.3081 -DE/DX = 0.0 ! ! D24 D(20,3,12,13) -178.1915 -DE/DX = 0.0 ! ! D25 D(20,3,12,14) -61.787 -DE/DX = 0.0 ! ! D26 D(2,3,20,18) 172.9923 -DE/DX = 0.0 ! ! D27 D(2,3,20,21) -67.1495 -DE/DX = 0.0 ! ! D28 D(2,3,20,22) 55.8744 -DE/DX = 0.0 ! ! D29 D(7,3,20,18) -64.6699 -DE/DX = 0.0 ! ! D30 D(7,3,20,21) 55.1882 -DE/DX = 0.0 ! ! D31 D(7,3,20,22) 178.2122 -DE/DX = 0.0 ! ! D32 D(12,3,20,18) 56.7862 -DE/DX = 0.0 ! ! D33 D(12,3,20,21) 176.6443 -DE/DX = 0.0 ! ! D34 D(12,3,20,22) -60.3318 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 176.8893 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -66.7062 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 54.7942 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -59.1719 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 57.2325 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 178.733 -DE/DX = 0.0 ! ! D41 D(22,4,9,10) 61.787 -DE/DX = 0.0 ! ! D42 D(22,4,9,11) 178.1915 -DE/DX = 0.0 ! ! D43 D(22,4,9,12) -60.3081 -DE/DX = 0.0 ! ! D44 D(1,4,22,19) -172.9929 -DE/DX = 0.0 ! ! D45 D(1,4,22,20) -55.8748 -DE/DX = 0.0 ! ! D46 D(1,4,22,23) 67.149 -DE/DX = 0.0 ! ! D47 D(8,4,22,19) 64.6695 -DE/DX = 0.0 ! ! D48 D(8,4,22,20) -178.2125 -DE/DX = 0.0 ! ! D49 D(8,4,22,23) -55.1886 -DE/DX = 0.0 ! ! D50 D(9,4,22,19) -56.7867 -DE/DX = 0.0 ! ! D51 D(9,4,22,20) 60.3313 -DE/DX = 0.0 ! ! D52 D(9,4,22,23) -176.6448 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0001 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.3135 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 120.6507 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -120.6507 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 119.0358 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.3137 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0001 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -119.0357 -DE/DX = 0.0 ! ! D62 D(16,15,18,20) -137.6957 -DE/DX = 0.0 ! ! D63 D(17,15,18,20) 102.0602 -DE/DX = 0.0 ! ! D64 D(19,15,18,20) -19.1064 -DE/DX = 0.0 ! ! D65 D(16,15,19,22) 137.6962 -DE/DX = 0.0 ! ! D66 D(17,15,19,22) -102.0596 -DE/DX = 0.0 ! ! D67 D(18,15,19,22) 19.1069 -DE/DX = 0.0 ! ! D68 D(15,18,20,3) -108.3164 -DE/DX = 0.0 ! ! D69 D(15,18,20,21) 130.5143 -DE/DX = 0.0 ! ! D70 D(15,18,20,22) 11.4395 -DE/DX = 0.0 ! ! D71 D(15,19,22,4) 108.3154 -DE/DX = 0.0 ! ! D72 D(15,19,22,20) -11.4406 -DE/DX = 0.0 ! ! D73 D(15,19,22,23) -130.5154 -DE/DX = 0.0 ! ! D74 D(3,20,22,4) 0.0003 -DE/DX = 0.0 ! ! D75 D(3,20,22,19) 122.6318 -DE/DX = 0.0 ! ! D76 D(3,20,22,23) -121.5609 -DE/DX = 0.0 ! ! D77 D(18,20,22,4) -122.6308 -DE/DX = 0.0 ! ! D78 D(18,20,22,19) 0.0007 -DE/DX = 0.0 ! ! D79 D(18,20,22,23) 115.808 -DE/DX = 0.0 ! ! D80 D(21,20,22,4) 121.5618 -DE/DX = 0.0 ! ! D81 D(21,20,22,19) -115.8067 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) 0.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.798695 0.517759 -0.006789 2 6 0 -2.798662 1.857281 -0.006920 3 6 0 -4.020613 2.483326 0.632718 4 6 0 -4.020677 -0.108101 0.632971 5 1 0 -1.992970 -0.088292 -0.412769 6 1 0 -1.992907 2.463214 -0.413019 7 1 0 -3.996407 3.576896 0.610072 8 1 0 -3.996524 -1.201676 0.610538 9 6 0 -4.118314 0.410453 2.094711 10 1 0 -5.027965 0.010984 2.554819 11 1 0 -3.272178 0.019400 2.668396 12 6 0 -4.118275 1.965063 2.094559 13 1 0 -3.272119 2.356185 2.668166 14 1 0 -5.027905 2.364667 2.554589 15 6 0 -7.108783 1.187714 0.965296 16 1 0 -8.177018 1.187717 0.715803 17 1 0 -6.989385 1.187810 2.061560 18 8 0 -6.503376 2.332577 0.401811 19 8 0 -6.503435 0.042720 0.402014 20 6 0 -5.245420 1.964878 -0.165483 21 1 0 -5.218255 2.373007 -1.180538 22 6 0 -5.245455 0.410251 -0.165336 23 1 0 -5.218299 0.001927 -1.180311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401147 1.514673 0.000000 4 C 1.514673 2.401147 2.591427 0.000000 5 H 1.086881 2.144554 3.437674 2.281570 0.000000 6 H 2.144554 1.086881 2.281570 3.437674 2.551506 7 H 3.342656 2.184570 1.094072 3.685148 4.300415 8 H 2.184570 3.342656 3.685148 1.094072 2.510181 9 C 2.483790 2.872568 2.538459 1.554063 3.324649 10 H 3.433409 3.865373 3.289636 2.173087 4.245895 11 H 2.762093 3.280143 3.282540 2.172432 3.337896 12 C 2.872567 2.483790 1.554064 2.538458 3.875550 13 H 3.280141 2.762092 2.172432 3.282539 4.135680 14 H 3.865372 3.433409 2.173087 3.289636 4.902352 15 C 4.468853 4.468855 3.365414 3.365408 5.449660 16 H 5.467846 5.467847 4.354446 4.354443 6.414384 17 H 4.721114 4.721119 3.540277 3.540265 5.719695 18 O 4.145501 3.757375 2.498030 3.489146 5.183427 19 O 3.757377 4.145504 3.489153 2.498034 4.585339 20 C 2.847069 2.454249 1.551149 2.536684 3.854230 21 H 3.267094 2.738207 2.175870 3.298318 4.129156 22 C 2.454248 2.847066 2.536684 1.551150 3.299762 23 H 2.738197 3.267083 3.298313 2.175868 3.316627 6 7 8 9 10 6 H 0.000000 7 H 2.510181 0.000000 8 H 4.300415 4.778572 0.000000 9 C 3.875550 3.499339 2.194667 0.000000 10 H 4.902353 4.190690 2.512895 1.094869 0.000000 11 H 4.135683 4.173366 2.500097 1.094524 1.759476 12 C 3.324649 2.194666 3.499340 1.554610 2.204041 13 H 3.337894 2.500096 4.173365 2.197902 2.931861 14 H 4.245895 2.512894 4.190690 2.204041 2.353683 15 C 5.449664 3.939703 3.939694 3.289774 2.870728 16 H 6.414386 4.816312 4.816306 4.356443 3.831868 17 H 5.719702 4.095421 4.095403 2.974631 2.339956 18 O 4.585340 2.806528 4.338066 3.499856 3.493147 19 O 5.183428 4.338073 2.806529 2.947753 2.610093 20 C 3.299765 2.181770 3.491277 2.965651 3.356343 21 H 3.316638 2.479625 4.180782 3.973505 4.423602 22 C 3.854228 3.491277 2.181769 2.525521 2.757890 23 H 4.129143 4.180777 2.479624 3.478884 3.739988 11 12 13 14 15 11 H 0.000000 12 C 2.197902 0.000000 13 H 2.336785 1.094524 0.000000 14 H 2.931860 1.094869 1.759477 0.000000 15 C 4.357183 3.289779 4.357188 2.870735 0.000000 16 H 5.406943 4.356446 5.406947 3.831873 1.096983 17 H 3.943483 2.974640 3.943493 2.339973 1.102747 18 O 4.574804 2.947740 3.946891 2.610076 1.412355 19 O 3.946904 3.499871 4.574819 3.493165 1.412354 20 C 3.963513 2.525519 3.475141 2.757886 2.314038 21 H 4.913346 3.478884 4.312801 3.739983 3.095743 22 C 3.475143 2.965653 3.963514 3.356346 2.314037 23 H 4.312799 3.973504 4.913342 4.423604 3.095747 16 17 18 19 20 16 H 0.000000 17 H 1.794863 0.000000 18 O 2.051919 2.073998 0.000000 19 O 2.051917 2.073999 2.289858 0.000000 20 C 3.158309 2.933424 1.428104 2.366295 0.000000 21 H 3.708814 3.879793 2.038872 3.096191 1.094369 22 C 3.158309 2.933420 2.366296 1.428103 1.554627 23 H 3.708822 3.879793 3.096202 2.038870 2.209930 21 22 23 21 H 0.000000 22 C 2.209929 0.000000 23 H 2.371081 1.094368 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 -2.018638 0.669771 -0.669540 2 6 0 -2.018641 -0.669751 -0.669553 3 6 0 -0.797444 -1.295713 -0.028395 4 6 0 -0.797438 1.295714 -0.028371 5 1 0 -2.823889 1.275769 -1.076540 6 1 0 -2.823895 -1.275738 -1.076564 7 1 0 -0.821599 -2.389285 -0.050974 8 1 0 -0.821588 2.389287 -0.050930 9 6 0 -0.701542 0.777292 1.433531 10 1 0 0.207548 1.176822 1.894694 11 1 0 -1.548373 1.168377 2.006166 12 6 0 -0.701546 -0.777318 1.433516 13 1 0 -1.548381 -1.168408 2.006143 14 1 0 0.207541 -1.176861 1.894672 15 6 0 2.290296 -0.000002 0.307770 16 1 0 3.358829 -0.000004 0.059559 17 1 0 2.169584 -0.000004 1.403891 18 8 0 1.685591 -1.144929 -0.256339 19 8 0 1.685599 1.144929 -0.256338 20 6 0 0.428307 -0.777308 -0.825173 21 1 0 0.402368 -1.185527 -1.840224 22 6 0 0.428308 0.777319 -0.825163 23 1 0 0.402360 1.185553 -1.840207 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115073 1.1809828 1.0821718 ********************************************************************** 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 -0.40504 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 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80788 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 0.91603 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57286 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00008 2 2S 0.00012 0.00008 -0.00009 -0.00022 0.00022 3 2PX 0.00003 0.00002 -0.00002 -0.00007 0.00009 4 2PY 0.00001 -0.00001 0.00005 0.00002 0.00004 5 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 6 3S -0.00103 -0.00043 0.00015 0.00059 0.00006 7 3PX -0.00060 -0.00023 0.00033 0.00023 -0.00018 8 3PY 0.00029 -0.00007 -0.00029 0.00011 -0.00053 9 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 11 4YY 0.00003 0.00002 -0.00002 -0.00005 0.00014 12 4ZZ 0.00005 0.00006 -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 -0.00002 0.00002 -0.00003 -0.00009 -0.00008 17 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 18 2PX -0.00003 0.00002 -0.00002 -0.00007 -0.00009 19 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 20 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 21 3S 0.00100 -0.00049 0.00015 0.00059 -0.00006 22 3PX 0.00058 -0.00027 0.00033 0.00023 0.00018 23 3PY 0.00029 0.00005 0.00029 -0.00011 -0.00053 24 3PZ 0.00019 -0.00005 0.00014 0.00008 0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 26 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 27 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 28 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 29 4XZ 0.00001 0.00000 0.00002 -0.00004 -0.00006 30 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 32 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 33 2PX -0.00003 0.00005 0.00000 -0.00008 0.00023 34 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 35 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 36 3S -0.00048 0.00014 -0.00126 0.00328 0.00682 37 3PX 0.00014 -0.00026 -0.00031 0.00184 0.00257 38 3PY -0.00019 0.00003 -0.00080 0.00067 0.00225 39 3PZ -0.00004 -0.00025 -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 -0.00023 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 43 4XY 0.00002 -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 0.00000 0.00001 0.00005 0.00134 -0.00129 47 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 48 2PX 0.00003 0.00005 0.00000 -0.00008 -0.00023 49 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 50 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 51 3S 0.00048 0.00011 -0.00126 0.00329 -0.00682 52 3PX -0.00016 -0.00025 -0.00031 0.00184 -0.00257 53 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 54 3PZ 0.00002 -0.00026 -0.00064 -0.00045 0.00021 55 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 56 4YY 0.00003 0.00002 0.00003 -0.00012 0.00023 57 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 58 4XY 0.00002 0.00003 0.00003 -0.00002 0.00006 59 4XZ 0.00002 -0.00001 -0.00004 0.00006 -0.00006 60 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 61 5 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 62 2S -0.00017 -0.00004 0.00018 0.00000 0.00004 63 6 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 64 2S 0.00017 -0.00005 0.00018 0.00000 -0.00004 65 7 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 66 2S -0.00003 0.00002 -0.00026 0.00016 0.00019 67 8 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 68 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 69 9 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 70 2S 0.00000 -0.00007 -0.00012 -0.00020 0.00046 71 2PX 0.00005 0.00001 -0.00010 -0.00012 0.00015 72 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 73 2PZ -0.00003 -0.00002 0.00000 0.00015 -0.00026 74 3S -0.00011 0.00038 0.00102 0.00002 -0.00081 75 3PX -0.00018 0.00008 0.00031 0.00055 -0.00164 76 3PY 0.00009 0.00002 0.00011 -0.00016 0.00106 77 3PZ 0.00022 -0.00006 -0.00051 -0.00019 0.00037 78 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 79 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 80 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 81 4XY 0.00001 0.00000 0.00004 -0.00002 0.00008 82 4XZ -0.00003 -0.00002 0.00002 -0.00005 0.00005 83 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 84 10 H 1S 0.00008 0.00002 -0.00009 -0.00002 0.00019 85 2S -0.00010 -0.00017 -0.00016 -0.00039 0.00046 86 11 H 1S -0.00003 -0.00001 0.00000 0.00003 -0.00009 87 2S -0.00013 -0.00001 0.00017 0.00048 -0.00100 88 12 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 89 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 90 2PX -0.00005 0.00001 -0.00010 -0.00012 -0.00015 91 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 92 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 93 3S 0.00014 0.00037 0.00102 0.00002 0.00081 94 3PX 0.00018 0.00007 0.00031 0.00055 0.00164 95 3PY 0.00008 -0.00003 -0.00011 0.00016 0.00106 96 3PZ -0.00023 -0.00004 -0.00051 -0.00019 -0.00037 97 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 98 4YY -0.00002 -0.00002 -0.00006 -0.00010 -0.00014 99 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 100 4XY 0.00001 0.00000 -0.00004 0.00002 0.00008 101 4XZ 0.00002 -0.00002 0.00002 -0.00005 -0.00005 102 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 103 13 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 104 2S 0.00013 -0.00002 0.00017 0.00048 0.00100 105 14 H 1S -0.00007 0.00003 -0.00009 -0.00002 -0.00019 106 2S 0.00009 -0.00017 -0.00016 -0.00039 -0.00046 107 15 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 108 2S 0.00001 0.00040 0.04869 -0.00066 0.00000 109 2PX -0.00001 -0.00018 -0.00080 0.00003 0.00000 110 2PY 0.00043 -0.00001 0.00000 0.00000 0.00016 111 2PZ -0.00001 -0.00021 -0.00055 -0.00008 0.00000 112 3S -0.00010 -0.00298 -0.01388 0.00267 0.00000 113 3PX 0.00002 0.00054 0.00080 -0.00169 0.00000 114 3PY -0.00121 0.00004 0.00000 0.00000 0.00002 115 3PZ 0.00002 0.00067 -0.00020 -0.00042 0.00000 116 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 117 4YY 0.00001 0.00037 -0.00871 -0.00002 0.00000 118 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 119 4XY -0.00012 0.00000 0.00000 0.00000 -0.00001 120 4XZ 0.00000 0.00008 0.00005 0.00021 0.00000 121 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 122 16 H 1S 0.00001 0.00017 -0.00018 -0.00001 0.00000 123 2S 0.00000 0.00012 0.00230 0.00035 0.00000 124 17 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 125 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 126 18 O 1S -0.67815 0.72495 -0.00008 -0.00007 -0.00019 127 2S -0.01752 0.01882 -0.00003 -0.00010 -0.00066 128 2PX 0.00022 -0.00023 -0.00010 0.00009 0.00006 129 2PY -0.00058 0.00059 -0.00002 0.00001 -0.00002 130 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 131 3S -0.00918 0.00966 0.00133 0.00109 0.00555 132 3PX 0.00033 -0.00021 0.00062 -0.00055 -0.00151 133 3PY -0.00021 0.00039 -0.00027 -0.00042 0.00060 134 3PZ 0.00006 -0.00009 0.00032 -0.00027 -0.00005 135 4XX 0.00566 -0.00602 -0.00018 -0.00036 -0.00054 136 4YY 0.00564 -0.00610 -0.00050 -0.00005 -0.00049 137 4ZZ 0.00564 -0.00601 0.00000 -0.00017 -0.00042 138 4XY 0.00001 0.00000 -0.00016 0.00008 0.00010 139 4XZ 0.00000 -0.00004 -0.00017 -0.00022 -0.00029 140 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 141 19 O 1S 0.72495 0.67816 -0.00008 -0.00007 0.00019 142 2S 0.01874 0.01761 -0.00003 -0.00010 0.00066 143 2PX -0.00024 -0.00022 -0.00010 0.00009 -0.00006 144 2PY -0.00061 -0.00055 0.00002 -0.00001 -0.00002 145 2PZ 0.00004 0.00006 -0.00006 0.00005 0.00000 146 3S 0.00980 0.00902 0.00133 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142 2S 0.89296 143 2PX 0.89246 144 2PY 0.95956 145 2PZ 1.06569 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 C 1S 1.99264 157 2S 0.69815 158 2PX 0.60438 159 2PY 0.70706 160 2PZ 0.71233 161 3S 0.48228 162 3PX 0.13475 163 3PY 0.23681 164 3PZ 0.25907 165 4XX 0.00560 166 4YY -0.00070 167 4ZZ 0.00763 168 4XY 0.01050 169 4XZ 0.01486 170 4YZ 0.00797 171 21 H 1S 0.53953 172 2S 0.31925 173 22 C 1S 1.99264 174 2S 0.69815 175 2PX 0.60438 176 2PY 0.70706 177 2PZ 0.71233 178 3S 0.48228 179 3PX 0.13474 180 3PY 0.23681 181 3PZ 0.25907 182 4XX 0.00560 183 4YY -0.00070 184 4ZZ 0.00763 185 4XY 0.01050 186 4XZ 0.01486 187 4YZ 0.00797 188 23 H 1S 0.53953 189 2S 0.31925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978399 0.654521 -0.051474 0.345815 0.366283 -0.047069 2 C 0.654521 4.978397 0.345816 -0.051474 -0.047069 0.366283 3 C -0.051474 0.345816 5.070549 0.009581 0.005506 -0.041981 4 C 0.345815 -0.051474 0.009581 5.070550 -0.041981 0.005506 5 H 0.366283 -0.047069 0.005506 -0.041981 0.592959 -0.006582 6 H -0.047069 0.366283 -0.041981 0.005506 -0.006582 0.592959 7 H 0.006776 -0.035311 0.370090 -0.000011 -0.000131 -0.005881 8 H -0.035311 0.006776 -0.000011 0.370090 -0.005881 -0.000131 9 C -0.025714 -0.033367 -0.039856 0.345633 0.003483 -0.000176 10 H 0.005132 0.000880 0.001503 -0.033509 -0.000181 0.000019 11 H -0.004798 0.002125 0.001613 -0.030500 0.000493 -0.000003 12 C -0.033367 -0.025715 0.345633 -0.039855 -0.000176 0.003483 13 H 0.002125 -0.004798 -0.030500 0.001613 -0.000003 0.000493 14 H 0.000880 0.005132 -0.033509 0.001503 0.000019 -0.000181 15 C -0.000127 -0.000127 0.001076 0.001076 0.000001 0.000001 16 H 0.000015 0.000015 -0.000426 -0.000426 0.000000 0.000000 17 H -0.000110 -0.000110 0.002675 0.002675 0.000000 0.000000 18 O 0.000846 0.002474 -0.045175 -0.001098 0.000003 -0.000051 19 O 0.002474 0.000846 -0.001098 -0.045175 -0.000051 0.000003 20 C -0.017402 -0.033692 0.347114 -0.048202 0.000008 0.002220 21 H 0.001584 0.002431 -0.063393 0.003266 0.000010 0.000333 22 C -0.033692 -0.017402 -0.048202 0.347114 0.002220 0.000008 23 H 0.002431 0.001584 0.003266 -0.063394 0.000333 0.000010 7 8 9 10 11 12 1 C 0.006776 -0.035311 -0.025714 0.005132 -0.004798 -0.033367 2 C -0.035311 0.006776 -0.033367 0.000880 0.002125 -0.025715 3 C 0.370090 -0.000011 -0.039856 0.001503 0.001613 0.345633 4 C -0.000011 0.370090 0.345633 -0.033509 -0.030500 -0.039855 5 H -0.000131 -0.005881 0.003483 -0.000181 0.000493 -0.000176 6 H -0.005881 -0.000131 -0.000176 0.000019 -0.000003 0.003483 7 H 0.610101 0.000000 0.005162 -0.000134 -0.000145 -0.040577 8 H 0.000000 0.610101 -0.040577 -0.001201 -0.002393 0.005162 9 C 0.005162 -0.040577 5.086298 0.362107 0.368588 0.357692 10 H -0.000134 -0.001201 0.362107 0.587264 -0.035696 -0.032808 11 H -0.000145 -0.002393 0.368588 -0.035696 0.591210 -0.030335 12 C -0.040577 0.005162 0.357692 -0.032808 -0.030335 5.086298 13 H -0.002393 -0.000145 -0.030335 0.004162 -0.010652 0.368588 14 H -0.001201 -0.000134 -0.032808 -0.009996 0.004162 0.362107 15 C -0.000360 -0.000360 0.000601 -0.000480 0.000015 0.000601 16 H -0.000002 -0.000002 0.000148 0.000119 -0.000002 0.000148 17 H 0.000073 0.000073 -0.001133 0.000190 0.000022 -0.001133 18 O 0.000839 -0.000074 0.000883 -0.000389 -0.000019 -0.001633 19 O -0.000074 0.000839 -0.001633 0.009462 0.000158 0.000883 20 C -0.036973 0.005517 -0.024580 0.002526 0.000201 -0.025786 21 H -0.004994 -0.000168 0.000110 -0.000040 0.000008 0.006121 22 C 0.005517 -0.036973 -0.025785 -0.009894 0.004510 -0.024580 23 H -0.000168 -0.004994 0.006121 0.000255 -0.000159 0.000110 13 14 15 16 17 18 1 C 0.002125 0.000880 -0.000127 0.000015 -0.000110 0.000846 2 C -0.004798 0.005132 -0.000127 0.000015 -0.000110 0.002474 3 C -0.030500 -0.033509 0.001076 -0.000426 0.002675 -0.045175 4 C 0.001613 0.001503 0.001076 -0.000426 0.002675 -0.001098 5 H -0.000003 0.000019 0.000001 0.000000 0.000000 0.000003 6 H 0.000493 -0.000181 0.000001 0.000000 0.000000 -0.000051 7 H -0.002393 -0.001201 -0.000360 -0.000002 0.000073 0.000839 8 H -0.000145 -0.000134 -0.000360 -0.000002 0.000073 -0.000074 9 C -0.030335 -0.032808 0.000601 0.000148 -0.001133 0.000883 10 H 0.004162 -0.009996 -0.000480 0.000119 0.000190 -0.000389 11 H -0.010652 0.004162 0.000015 -0.000002 0.000022 -0.000019 12 C 0.368588 0.362107 0.000601 0.000148 -0.001133 -0.001633 13 H 0.591210 -0.035696 0.000015 -0.000002 0.000022 0.000158 14 H -0.035696 0.587262 -0.000480 0.000119 0.000190 0.009462 15 C 0.000015 -0.000480 4.641962 0.373222 0.352788 0.264208 16 H -0.000002 0.000119 0.373222 0.617884 -0.073481 -0.033599 17 H 0.000022 0.000190 0.352788 -0.073481 0.701783 -0.053406 18 O 0.000158 0.009462 0.264208 -0.033599 -0.053406 8.257475 19 O -0.000019 -0.000389 0.264208 -0.033599 -0.053405 -0.048509 20 C 0.004510 -0.009894 -0.057771 0.002830 0.002012 0.227049 21 H -0.000159 0.000255 0.005694 0.000248 -0.000608 -0.042461 22 C 0.000201 0.002526 -0.057771 0.002830 0.002012 -0.032038 23 H 0.000008 -0.000040 0.005694 0.000248 -0.000608 0.002697 19 20 21 22 23 1 C 0.002474 -0.017402 0.001584 -0.033692 0.002431 2 C 0.000846 -0.033692 0.002431 -0.017402 0.001584 3 C -0.001098 0.347114 -0.063393 -0.048202 0.003266 4 C -0.045175 -0.048202 0.003266 0.347114 -0.063394 5 H -0.000051 0.000008 0.000010 0.002220 0.000333 6 H 0.000003 0.002220 0.000333 0.000008 0.000010 7 H -0.000074 -0.036973 -0.004994 0.005517 -0.000168 8 H 0.000839 0.005517 -0.000168 -0.036973 -0.004994 9 C -0.001633 -0.024580 0.000110 -0.025785 0.006121 10 H 0.009462 0.002526 -0.000040 -0.009894 0.000255 11 H 0.000158 0.000201 0.000008 0.004510 -0.000159 12 C 0.000883 -0.025786 0.006121 -0.024580 0.000110 13 H -0.000019 0.004510 -0.000159 0.000201 0.000008 14 H -0.000389 -0.009894 0.000255 0.002526 -0.000040 15 C 0.264208 -0.057771 0.005694 -0.057771 0.005694 16 H -0.033599 0.002830 0.000248 0.002830 0.000248 17 H -0.053405 0.002012 -0.000608 0.002012 -0.000608 18 O -0.048509 0.227049 -0.042461 -0.032038 0.002697 19 O 8.257473 -0.032038 0.002697 0.227050 -0.042461 20 C -0.032038 4.895963 0.375349 0.330847 -0.036497 21 H 0.002697 0.375349 0.615008 -0.036497 -0.006017 22 C 0.227050 0.330847 -0.036497 4.895962 0.375349 23 H -0.042461 -0.036497 -0.006017 0.375349 0.615008 Mulliken charges: 1 1 C -0.118215 2 C -0.118214 3 C -0.148797 4 C -0.148797 5 H 0.130735 6 H 0.130735 7 H 0.129801 8 H 0.129801 9 C -0.280859 10 H 0.150711 11 H 0.141596 12 C -0.280859 13 H 0.141596 14 H 0.150711 15 C 0.206313 16 H 0.143712 17 H 0.119481 18 O -0.507640 19 O -0.507639 20 C 0.126688 21 H 0.141226 22 C 0.126688 23 H 0.141226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C 0.012521 3 C -0.018996 4 C -0.018996 9 C 0.011448 12 C 0.011448 15 C 0.469506 18 O -0.507640 19 O -0.507639 20 C 0.267914 22 C 0.267914 Electronic spatial extent (au): = 1323.8379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4599 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= 2.2500 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3784 XY= 0.0000 XZ= 2.2500 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0228 YYY= 0.0001 ZZZ= -2.8513 XYY= -8.7966 XXY= -0.0001 XXZ= 1.5952 XZZ= 5.9705 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6982 YYYY= -446.1376 ZZZZ= -383.2137 XXXY= -0.0003 XXXZ= 18.3474 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -7.7474 ZZZY= 0.0001 XXYY= -234.1631 XXZZ= -209.6014 YYZZ= -135.8001 XXYZ= 0.0000 YYXZ= 4.0967 ZZXY= 0.0001 N-N= 6.768646879943D+02 E-N=-2.518921583069D+03 KE= 4.960157296314D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184479 15.888910 10 O -10.182571 15.882785 11 O -10.182389 15.889138 12 O -1.082178 2.272902 13 O -0.991855 2.736009 14 O -0.862674 1.369832 15 O -0.752367 1.586278 16 O -0.749561 1.504884 17 O -0.741182 1.507969 18 O -0.641570 1.710403 19 O -0.618470 1.581052 20 O -0.592237 1.505139 21 O -0.587799 1.480916 22 O -0.527941 1.019403 23 O -0.509547 1.090733 24 O -0.497701 1.537374 25 O -0.485261 1.473045 26 O -0.448349 1.147947 27 O -0.437962 1.530536 28 O -0.433313 1.390911 29 O -0.405296 1.380796 30 O -0.405045 1.341058 31 O -0.394954 1.177190 32 O -0.386049 1.201116 33 O -0.376009 1.489381 34 O -0.351925 1.596002 35 O -0.335970 2.232240 36 O -0.323676 1.652786 37 O -0.307107 1.458563 38 O -0.299961 1.564032 39 O -0.262196 2.081988 40 O -0.261262 1.597136 41 O -0.237735 1.751466 42 V 0.012001 1.420131 43 V 0.081308 0.928636 44 V 0.101525 1.057259 45 V 0.109084 0.991358 46 V 0.130885 1.874989 47 V 0.135915 1.155926 48 V 0.140622 1.546421 49 V 0.144994 1.066035 50 V 0.154699 1.194927 51 V 0.171913 1.351366 52 V 0.173280 1.563187 53 V 0.176102 1.276557 54 V 0.202035 1.723154 55 V 0.205303 1.205816 56 V 0.210666 1.601283 57 V 0.220243 1.666704 58 V 0.223652 1.690868 59 V 0.227626 1.186314 60 V 0.239906 1.564310 61 V 0.246745 1.897555 62 V 0.255221 1.660898 63 V 0.280589 1.671458 64 V 0.317093 2.495839 65 V 0.345307 1.893868 66 V 0.398420 2.188094 67 V 0.422389 2.115006 68 V 0.487672 1.683419 69 V 0.500290 1.874991 70 V 0.516242 1.797105 71 V 0.538631 1.935804 72 V 0.552039 2.649886 73 V 0.555047 2.022785 74 V 0.564200 2.301571 75 V 0.595792 2.315345 76 V 0.595977 2.435882 77 V 0.611270 2.342557 78 V 0.622505 2.207557 79 V 0.635243 2.521466 80 V 0.640668 2.283224 81 V 0.667163 2.358619 82 V 0.675206 2.460653 83 V 0.678649 2.701691 84 V 0.710877 2.371462 85 V 0.711421 2.257605 86 V 0.768238 2.206870 87 V 0.784683 2.153918 88 V 0.807885 2.693045 89 V 0.810952 2.249203 90 V 0.825025 2.395181 91 V 0.831578 2.609364 92 V 0.845348 2.784450 93 V 0.848274 2.792960 94 V 0.852547 2.492527 95 V 0.864612 2.688593 96 V 0.867537 2.607172 97 V 0.880278 2.586385 98 V 0.899000 2.533280 99 V 0.916035 2.689563 100 V 0.920732 2.403181 101 V 0.933710 2.518235 102 V 0.940892 2.862103 103 V 0.948589 2.797676 104 V 0.963654 2.540159 105 V 1.026823 2.599967 106 V 1.032055 2.802269 107 V 1.087934 2.312711 108 V 1.106548 2.872559 109 V 1.112243 3.112505 110 V 1.160051 2.386132 111 V 1.174788 2.557222 112 V 1.198244 2.562495 113 V 1.213517 2.288455 114 V 1.256045 2.482527 115 V 1.304688 2.609032 116 V 1.330205 2.550722 117 V 1.373061 2.938917 118 V 1.392206 2.868364 119 V 1.485232 2.626407 120 V 1.488909 2.678652 121 V 1.532440 2.725628 122 V 1.583315 2.743486 123 V 1.608998 2.758691 124 V 1.626631 2.900363 125 V 1.638738 2.834856 126 V 1.671435 2.897494 127 V 1.699200 2.985526 128 V 1.712285 3.009308 129 V 1.743288 2.988671 130 V 1.766137 3.038792 131 V 1.771458 3.106109 132 V 1.781175 3.047475 133 V 1.835457 3.347831 134 V 1.837235 3.057171 135 V 1.871271 3.326242 136 V 1.905988 3.274547 137 V 1.925464 3.387342 138 V 1.932742 3.290478 139 V 1.997072 3.524960 140 V 2.011353 3.877186 141 V 2.014799 3.693320 142 V 2.021785 3.390626 143 V 2.051472 3.637603 144 V 2.056798 3.502492 145 V 2.072631 3.515847 146 V 2.096436 3.527793 147 V 2.124976 3.542162 148 V 2.129598 3.629540 149 V 2.187379 3.452636 150 V 2.210557 3.741690 151 V 2.216159 3.874044 152 V 2.244085 3.805894 153 V 2.263053 3.674990 154 V 2.310616 3.759562 155 V 2.366546 3.767895 156 V 2.373210 3.814505 157 V 2.391230 3.785360 158 V 2.412330 3.733799 159 V 2.441141 4.009339 160 V 2.463026 3.895645 161 V 2.468383 3.929047 162 V 2.488338 3.944723 163 V 2.544565 3.988161 164 V 2.572863 4.036117 165 V 2.623855 4.313200 166 V 2.669987 4.162911 167 V 2.676455 4.200245 168 V 2.695471 4.183640 169 V 2.706655 4.236206 170 V 2.726970 4.238457 171 V 2.777135 4.474584 172 V 2.821736 4.340468 173 V 2.825681 4.374270 174 V 2.868956 4.647964 175 V 2.898675 4.626139 176 V 2.926775 4.663692 177 V 2.990719 4.591555 178 V 3.155949 5.126534 179 V 4.018660 10.853936 180 V 4.174554 10.154308 181 V 4.213957 10.609869 182 V 4.268067 10.215060 183 V 4.274133 10.388645 184 V 4.414558 10.638123 185 V 4.428030 10.558966 186 V 4.560061 10.554821 187 V 4.564671 10.637057 188 V 4.712798 11.132478 189 V 5.031560 12.107931 Total kinetic energy from orbitals= 4.960157296314D+02 1\1\GINC-CX1-1-11-3\FOpt\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\06-Feb-20 17\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine pop=full gfprint\\Title Card Required\\0,1\C,-2.7986949974,0.51775 90166,-0.0067888739\C,-2.7986624231,1.8572813816,-0.006920356\C,-4.020 6133442,2.4833260282,0.6327178211\C,-4.0206769455,-0.108100684,0.63297 12492\H,-1.9929698681,-0.0882923857,-0.4127691125\H,-1.9929074475,2.46 32138601,-0.4130188895\H,-3.9964065871,3.5768957817,0.6100718154\H,-3. 9965243751,-1.2016760521,0.6105375212\C,-4.1183142857,0.410452662,2.09 47107976\H,-5.0279645791,0.0109838535,2.5548188141\H,-3.2721783013,0.0 19399928,2.6683956313\C,-4.118275256,1.9650625953,2.094559182\H,-3.272 118635,2.3561846538,2.6681661814\H,-5.0279054561,2.3646665667,2.554589 0303\C,-7.1087830159,1.1877135759,0.9652959562\H,-8.1770176825,1.18771 71809,0.7158032498\H,-6.9893850862,1.1878097766,2.0615602726\O,-6.5033 760159,2.3325773492,0.4018108776\O,-6.5034349683,0.0427195279,0.402014 149\C,-5.2454195324,1.9648783882,-0.1654834913\H,-5.2182545594,2.37300 74616,-1.1805377639\C,-5.245455383,0.4102513131,-0.1653356032\H,-5.218 2994254,0.001926951,-1.1803114584\\Version=ES64L-G09RevD.01\State=1-A\ HF=-500.58488\RMSD=8.144e-09\RMSF=5.779e-05\Dipole=0.5490667,-0.000010 9,0.0427649\Quadrupole=0.317056,-1.3378185,1.0207625,-0.0001992,-1.673 6313,0.0002373\PG=C01 [X(C9H12O2)]\\@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 15 minutes 18.2 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Mon Feb 6 18:42:43 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7986949974,0.5177590166,-0.0067888739 C,0,-2.7986624231,1.8572813816,-0.006920356 C,0,-4.0206133442,2.4833260282,0.6327178211 C,0,-4.0206769455,-0.108100684,0.6329712492 H,0,-1.9929698681,-0.0882923857,-0.4127691125 H,0,-1.9929074475,2.4632138601,-0.4130188895 H,0,-3.9964065871,3.5768957817,0.6100718154 H,0,-3.9965243751,-1.2016760521,0.6105375212 C,0,-4.1183142857,0.410452662,2.0947107976 H,0,-5.0279645791,0.0109838535,2.5548188141 H,0,-3.2721783013,0.019399928,2.6683956313 C,0,-4.118275256,1.9650625953,2.094559182 H,0,-3.272118635,2.3561846538,2.6681661814 H,0,-5.0279054561,2.3646665667,2.5545890303 C,0,-7.1087830159,1.1877135759,0.9652959562 H,0,-8.1770176825,1.1877171809,0.7158032498 H,0,-6.9893850862,1.1878097766,2.0615602726 O,0,-6.5033760159,2.3325773492,0.4018108776 O,0,-6.5034349683,0.0427195279,0.402014149 C,0,-5.2454195324,1.9648783882,-0.1654834913 H,0,-5.2182545594,2.3730074616,-1.1805377639 C,0,-5.245455383,0.4102513131,-0.1653356032 H,0,-5.2182994254,0.001926951,-1.1803114584 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5147 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5147 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5541 calculate D2E/DX2 analytically ! ! R8 R(3,20) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,22) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5546 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0949 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.097 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.1027 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.4281 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.4281 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0944 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.5546 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0944 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4097 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 123.8866 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.6976 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4097 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 123.8866 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.6976 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 112.7394 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 108.0649 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 106.3534 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 110.7442 calculate D2E/DX2 analytically ! ! A11 A(7,3,20) 109.9317 calculate D2E/DX2 analytically ! ! A12 A(12,3,20) 108.8423 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 112.7394 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 108.065 calculate D2E/DX2 analytically ! ! A15 A(1,4,22) 106.3532 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 110.7443 calculate D2E/DX2 analytically ! ! A17 A(8,4,22) 109.9317 calculate D2E/DX2 analytically ! ! A18 A(9,4,22) 108.8425 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.0098 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 108.9787 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 109.4864 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9575 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.4025 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9353 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 109.4864 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 108.9787 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 109.0097 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.9353 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 111.4025 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.9576 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 109.3619 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 109.0671 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 109.0669 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 110.4959 calculate D2E/DX2 analytically ! ! A35 A(17,15,19) 110.4961 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 108.3195 calculate D2E/DX2 analytically ! ! A37 A(15,18,20) 109.1083 calculate D2E/DX2 analytically ! ! A38 A(15,19,22) 109.1083 calculate D2E/DX2 analytically ! ! A39 A(3,20,18) 113.8953 calculate D2E/DX2 analytically ! ! A40 A(3,20,21) 109.4537 calculate D2E/DX2 analytically ! ! A41 A(3,20,22) 109.5241 calculate D2E/DX2 analytically ! ! A42 A(18,20,21) 107.115 calculate D2E/DX2 analytically ! ! A43 A(18,20,22) 104.9168 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 111.9023 calculate D2E/DX2 analytically ! ! A45 A(4,22,19) 113.8956 calculate D2E/DX2 analytically ! ! A46 A(4,22,20) 109.5241 calculate D2E/DX2 analytically ! ! A47 A(4,22,23) 109.4534 calculate D2E/DX2 analytically ! ! A48 A(19,22,20) 104.9167 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 107.1149 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 111.9023 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 179.113 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -179.113 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 179.5028 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -57.7682 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,22) 58.9592 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -1.3626 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 121.3665 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,22) -121.9062 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -179.5029 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 57.7681 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) -58.9591 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 1.3625 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -121.3665 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,20) 121.9063 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -54.7943 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 66.7061 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -176.8893 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) -178.733 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -57.2326 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 59.172 calculate D2E/DX2 analytically ! ! D23 D(20,3,12,9) 60.3081 calculate D2E/DX2 analytically ! ! D24 D(20,3,12,13) -178.1915 calculate D2E/DX2 analytically ! ! D25 D(20,3,12,14) -61.787 calculate D2E/DX2 analytically ! ! D26 D(2,3,20,18) 172.9923 calculate D2E/DX2 analytically ! ! D27 D(2,3,20,21) -67.1495 calculate D2E/DX2 analytically ! ! D28 D(2,3,20,22) 55.8744 calculate D2E/DX2 analytically ! ! D29 D(7,3,20,18) -64.6699 calculate D2E/DX2 analytically ! ! D30 D(7,3,20,21) 55.1882 calculate D2E/DX2 analytically ! ! D31 D(7,3,20,22) 178.2122 calculate D2E/DX2 analytically ! ! D32 D(12,3,20,18) 56.7862 calculate D2E/DX2 analytically ! ! D33 D(12,3,20,21) 176.6443 calculate D2E/DX2 analytically ! ! D34 D(12,3,20,22) -60.3318 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 176.8893 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -66.7062 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 54.7942 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -59.1719 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 57.2325 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 178.733 calculate D2E/DX2 analytically ! ! D41 D(22,4,9,10) 61.787 calculate D2E/DX2 analytically ! ! D42 D(22,4,9,11) 178.1915 calculate D2E/DX2 analytically ! ! D43 D(22,4,9,12) -60.3081 calculate D2E/DX2 analytically ! ! D44 D(1,4,22,19) -172.9929 calculate D2E/DX2 analytically ! ! D45 D(1,4,22,20) -55.8748 calculate D2E/DX2 analytically ! ! D46 D(1,4,22,23) 67.149 calculate D2E/DX2 analytically ! ! D47 D(8,4,22,19) 64.6695 calculate D2E/DX2 analytically ! ! D48 D(8,4,22,20) -178.2125 calculate D2E/DX2 analytically ! ! D49 D(8,4,22,23) -55.1886 calculate D2E/DX2 analytically ! ! D50 D(9,4,22,19) -56.7867 calculate D2E/DX2 analytically ! ! D51 D(9,4,22,20) 60.3313 calculate D2E/DX2 analytically ! ! D52 D(9,4,22,23) -176.6448 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0001 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -120.3135 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 120.6507 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -120.6507 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 119.0358 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 120.3137 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0001 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -119.0357 calculate D2E/DX2 analytically ! ! D62 D(16,15,18,20) -137.6957 calculate D2E/DX2 analytically ! ! D63 D(17,15,18,20) 102.0602 calculate D2E/DX2 analytically ! ! D64 D(19,15,18,20) -19.1064 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,22) 137.6962 calculate D2E/DX2 analytically ! ! D66 D(17,15,19,22) -102.0596 calculate D2E/DX2 analytically ! ! D67 D(18,15,19,22) 19.1069 calculate D2E/DX2 analytically ! ! D68 D(15,18,20,3) -108.3164 calculate D2E/DX2 analytically ! ! D69 D(15,18,20,21) 130.5143 calculate D2E/DX2 analytically ! ! D70 D(15,18,20,22) 11.4395 calculate D2E/DX2 analytically ! ! D71 D(15,19,22,4) 108.3154 calculate D2E/DX2 analytically ! ! D72 D(15,19,22,20) -11.4406 calculate D2E/DX2 analytically ! ! D73 D(15,19,22,23) -130.5154 calculate D2E/DX2 analytically ! ! D74 D(3,20,22,4) 0.0003 calculate D2E/DX2 analytically ! ! D75 D(3,20,22,19) 122.6318 calculate D2E/DX2 analytically ! ! D76 D(3,20,22,23) -121.5609 calculate D2E/DX2 analytically ! ! D77 D(18,20,22,4) -122.6308 calculate D2E/DX2 analytically ! ! D78 D(18,20,22,19) 0.0007 calculate D2E/DX2 analytically ! ! D79 D(18,20,22,23) 115.808 calculate D2E/DX2 analytically ! ! D80 D(21,20,22,4) 121.5618 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,19) -115.8067 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) 0.0006 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 -2.798695 0.517759 -0.006789 2 6 0 -2.798662 1.857281 -0.006920 3 6 0 -4.020613 2.483326 0.632718 4 6 0 -4.020677 -0.108101 0.632971 5 1 0 -1.992970 -0.088292 -0.412769 6 1 0 -1.992907 2.463214 -0.413019 7 1 0 -3.996407 3.576896 0.610072 8 1 0 -3.996524 -1.201676 0.610538 9 6 0 -4.118314 0.410453 2.094711 10 1 0 -5.027965 0.010984 2.554819 11 1 0 -3.272178 0.019400 2.668396 12 6 0 -4.118275 1.965063 2.094559 13 1 0 -3.272119 2.356185 2.668166 14 1 0 -5.027905 2.364667 2.554589 15 6 0 -7.108783 1.187714 0.965296 16 1 0 -8.177018 1.187717 0.715803 17 1 0 -6.989385 1.187810 2.061560 18 8 0 -6.503376 2.332577 0.401811 19 8 0 -6.503435 0.042720 0.402014 20 6 0 -5.245420 1.964878 -0.165483 21 1 0 -5.218255 2.373007 -1.180538 22 6 0 -5.245455 0.410251 -0.165336 23 1 0 -5.218299 0.001927 -1.180311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401147 1.514673 0.000000 4 C 1.514673 2.401147 2.591427 0.000000 5 H 1.086881 2.144554 3.437674 2.281570 0.000000 6 H 2.144554 1.086881 2.281570 3.437674 2.551506 7 H 3.342656 2.184570 1.094072 3.685148 4.300415 8 H 2.184570 3.342656 3.685148 1.094072 2.510181 9 C 2.483790 2.872568 2.538459 1.554063 3.324649 10 H 3.433409 3.865373 3.289636 2.173087 4.245895 11 H 2.762093 3.280143 3.282540 2.172432 3.337896 12 C 2.872567 2.483790 1.554064 2.538458 3.875550 13 H 3.280141 2.762092 2.172432 3.282539 4.135680 14 H 3.865372 3.433409 2.173087 3.289636 4.902352 15 C 4.468853 4.468855 3.365414 3.365408 5.449660 16 H 5.467846 5.467847 4.354446 4.354443 6.414384 17 H 4.721114 4.721119 3.540277 3.540265 5.719695 18 O 4.145501 3.757375 2.498030 3.489146 5.183427 19 O 3.757377 4.145504 3.489153 2.498034 4.585339 20 C 2.847069 2.454249 1.551149 2.536684 3.854230 21 H 3.267094 2.738207 2.175870 3.298318 4.129156 22 C 2.454248 2.847066 2.536684 1.551150 3.299762 23 H 2.738197 3.267083 3.298313 2.175868 3.316627 6 7 8 9 10 6 H 0.000000 7 H 2.510181 0.000000 8 H 4.300415 4.778572 0.000000 9 C 3.875550 3.499339 2.194667 0.000000 10 H 4.902353 4.190690 2.512895 1.094869 0.000000 11 H 4.135683 4.173366 2.500097 1.094524 1.759476 12 C 3.324649 2.194666 3.499340 1.554610 2.204041 13 H 3.337894 2.500096 4.173365 2.197902 2.931861 14 H 4.245895 2.512894 4.190690 2.204041 2.353683 15 C 5.449664 3.939703 3.939694 3.289774 2.870728 16 H 6.414386 4.816312 4.816306 4.356443 3.831868 17 H 5.719702 4.095421 4.095403 2.974631 2.339956 18 O 4.585340 2.806528 4.338066 3.499856 3.493147 19 O 5.183428 4.338073 2.806529 2.947753 2.610093 20 C 3.299765 2.181770 3.491277 2.965651 3.356343 21 H 3.316638 2.479625 4.180782 3.973505 4.423602 22 C 3.854228 3.491277 2.181769 2.525521 2.757890 23 H 4.129143 4.180777 2.479624 3.478884 3.739988 11 12 13 14 15 11 H 0.000000 12 C 2.197902 0.000000 13 H 2.336785 1.094524 0.000000 14 H 2.931860 1.094869 1.759477 0.000000 15 C 4.357183 3.289779 4.357188 2.870735 0.000000 16 H 5.406943 4.356446 5.406947 3.831873 1.096983 17 H 3.943483 2.974640 3.943493 2.339973 1.102747 18 O 4.574804 2.947740 3.946891 2.610076 1.412355 19 O 3.946904 3.499871 4.574819 3.493165 1.412354 20 C 3.963513 2.525519 3.475141 2.757886 2.314038 21 H 4.913346 3.478884 4.312801 3.739983 3.095743 22 C 3.475143 2.965653 3.963514 3.356346 2.314037 23 H 4.312799 3.973504 4.913342 4.423604 3.095747 16 17 18 19 20 16 H 0.000000 17 H 1.794863 0.000000 18 O 2.051919 2.073998 0.000000 19 O 2.051917 2.073999 2.289858 0.000000 20 C 3.158309 2.933424 1.428104 2.366295 0.000000 21 H 3.708814 3.879793 2.038872 3.096191 1.094369 22 C 3.158309 2.933420 2.366296 1.428103 1.554627 23 H 3.708822 3.879793 3.096202 2.038870 2.209930 21 22 23 21 H 0.000000 22 C 2.209929 0.000000 23 H 2.371081 1.094368 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 -2.018638 0.669771 -0.669540 2 6 0 -2.018641 -0.669751 -0.669553 3 6 0 -0.797444 -1.295713 -0.028395 4 6 0 -0.797438 1.295714 -0.028371 5 1 0 -2.823889 1.275769 -1.076540 6 1 0 -2.823895 -1.275738 -1.076564 7 1 0 -0.821599 -2.389285 -0.050974 8 1 0 -0.821588 2.389287 -0.050930 9 6 0 -0.701542 0.777292 1.433531 10 1 0 0.207548 1.176822 1.894694 11 1 0 -1.548373 1.168377 2.006166 12 6 0 -0.701546 -0.777318 1.433516 13 1 0 -1.548381 -1.168408 2.006143 14 1 0 0.207541 -1.176861 1.894672 15 6 0 2.290296 -0.000002 0.307770 16 1 0 3.358829 -0.000004 0.059559 17 1 0 2.169584 -0.000004 1.403891 18 8 0 1.685591 -1.144929 -0.256339 19 8 0 1.685599 1.144929 -0.256338 20 6 0 0.428307 -0.777308 -0.825173 21 1 0 0.402368 -1.185527 -1.840224 22 6 0 0.428308 0.777319 -0.825163 23 1 0 0.402360 1.185553 -1.840207 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115073 1.1809828 1.0821718 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.814673018832 1.265683546805 -1.265247533950 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 -3.814673018832 1.265683546805 -1.265247533950 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 -3.814673018832 1.265683546805 -1.265247533950 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.814673018832 1.265683546805 -1.265247533950 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.814678343464 -1.265646884632 -1.265272512089 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 -3.814678343464 -1.265646884632 -1.265272512089 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 -3.814678343464 -1.265646884632 -1.265272512089 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.814678343464 -1.265646884632 -1.265272512089 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.506950426503 -2.448541819157 -0.053659496330 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 -1.506950426503 -2.448541819157 -0.053659496330 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 -1.506950426503 -2.448541819157 -0.053659496330 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.506950426503 -2.448541819157 -0.053659496330 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.506939020818 2.448544985062 -0.053612941284 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.506939020818 2.448544985062 -0.053612941284 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.506939020818 2.448544985062 -0.053612941284 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.506939020818 2.448544985062 -0.053612941284 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.336377281875 2.410853173264 -2.034365027214 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 -5.336377281875 2.410853173264 -2.034365027214 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.336388131562 -2.410794881800 -2.034411342631 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 -5.336388131562 -2.410794881800 -2.034411342631 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.552597564991 -4.515093945820 -0.096326544355 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.552597564991 -4.515093945820 -0.096326544355 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.552575569841 4.515098171642 -0.096243745469 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.552575569841 4.515098171642 -0.096243745469 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.325721358490 1.468869161310 2.708980236323 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 26 SP 3 bf 70 - 73 -1.325721358490 1.468869161310 2.708980236323 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 27 SP 1 bf 74 - 77 -1.325721358490 1.468869161310 2.708980236323 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.325721358490 1.468869161310 2.708980236323 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.392208243720 2.223870737857 3.580451965501 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.392208243720 2.223870737857 3.580451965501 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.926001550086 2.207911944822 3.791104422478 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.926001550086 2.207911944822 3.791104422478 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.325729855299 -1.468917870750 2.708953094012 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 C12 Shell 34 SP 3 bf 89 - 92 -1.325729855299 -1.468917870750 2.708953094012 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 C12 Shell 35 SP 1 bf 93 - 96 -1.325729855299 -1.468917870750 2.708953094012 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.325729855299 -1.468917870750 2.708953094012 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.926016206908 -2.207971240828 3.791060689744 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.926016206908 -2.207971240828 3.791060689744 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.392195319813 -2.223945016238 3.580410423298 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 0.392195319813 -2.223945016238 3.580410423298 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.328032725937 -0.000004061731 0.581601901903 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.328032725937 -0.000004061731 0.581601901903 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.328032725937 -0.000004061731 0.581601901903 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.328032725937 -0.000004061731 0.581601901903 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 6.347267486643 -0.000007681381 0.112549525753 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 6.347267486643 -0.000007681381 0.112549525753 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 4.099919827074 -0.000007957174 2.652969242960 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 4.099919827074 -0.000007957174 2.652969242960 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 3.185304546888 -2.163602459618 -0.484410331356 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 50 SP 3 bf 127 - 130 3.185304546888 -2.163602459618 -0.484410331356 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 51 SP 1 bf 131 - 134 3.185304546888 -2.163602459618 -0.484410331356 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 3.185304546888 -2.163602459618 -0.484410331356 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.185319873607 2.163601724364 -0.484408238667 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 3.185319873607 2.163601724364 -0.484408238667 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 3.185319873607 2.163601724364 -0.484408238667 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.185319873607 2.163601724364 -0.484408238667 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 0.809382913321 -1.468899556957 -1.559351917706 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 C20 Shell 58 SP 3 bf 157 - 160 0.809382913321 -1.468899556957 -1.559351917706 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 C20 Shell 59 SP 1 bf 161 - 164 0.809382913321 -1.468899556957 -1.559351917706 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 0.809382913321 -1.468899556957 -1.559351917706 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 0.760365322095 -2.240322226609 -3.477518546277 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 0.760365322095 -2.240322226609 -3.477518546277 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 0.809385410188 1.468919867652 -1.559331829330 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 C22 Shell 64 SP 3 bf 174 - 177 0.809385410188 1.468919867652 -1.559331829330 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 C22 Shell 65 SP 1 bf 178 - 181 0.809385410188 1.468919867652 -1.559331829330 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 0.809385410188 1.468919867652 -1.559331829330 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.760350585711 2.240370598681 -3.477486512889 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.760350585711 2.240370598681 -3.477486512889 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 676.8646879943 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: "chk.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=164757679. 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) = -500.584879984 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 53 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= 1.94D-13 5.69D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -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 -0.40504 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 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80788 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 0.91603 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57286 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00008 2 2S 0.00012 0.00008 -0.00009 -0.00022 0.00022 3 2PX 0.00003 0.00002 -0.00002 -0.00007 0.00009 4 2PY 0.00001 -0.00001 0.00005 0.00002 0.00004 5 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 6 3S -0.00103 -0.00043 0.00015 0.00059 0.00006 7 3PX -0.00060 -0.00023 0.00033 0.00023 -0.00018 8 3PY 0.00029 -0.00007 -0.00029 0.00011 -0.00053 9 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 11 4YY 0.00003 0.00002 -0.00002 -0.00005 0.00014 12 4ZZ 0.00005 0.00006 -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 -0.00002 0.00002 -0.00003 -0.00009 -0.00008 17 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 18 2PX -0.00003 0.00002 -0.00002 -0.00007 -0.00009 19 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 20 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 21 3S 0.00100 -0.00049 0.00015 0.00059 -0.00006 22 3PX 0.00058 -0.00027 0.00033 0.00023 0.00018 23 3PY 0.00029 0.00005 0.00029 -0.00011 -0.00053 24 3PZ 0.00019 -0.00005 0.00014 0.00008 0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 26 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 27 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 28 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 29 4XZ 0.00001 0.00000 0.00002 -0.00004 -0.00006 30 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 32 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 33 2PX -0.00003 0.00005 0.00000 -0.00008 0.00023 34 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 35 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 36 3S -0.00048 0.00014 -0.00126 0.00328 0.00682 37 3PX 0.00014 -0.00026 -0.00031 0.00184 0.00257 38 3PY -0.00019 0.00003 -0.00080 0.00067 0.00225 39 3PZ -0.00004 -0.00025 -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 -0.00023 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 43 4XY 0.00002 -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 0.00000 0.00001 0.00005 0.00134 -0.00129 47 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 48 2PX 0.00003 0.00005 0.00000 -0.00008 -0.00023 49 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 50 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 51 3S 0.00048 0.00011 -0.00126 0.00329 -0.00682 52 3PX -0.00015 -0.00025 -0.00031 0.00184 -0.00257 53 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 54 3PZ 0.00002 -0.00026 -0.00064 -0.00045 0.00021 55 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 56 4YY 0.00003 0.00002 0.00003 -0.00012 0.00023 57 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 58 4XY 0.00002 0.00003 0.00003 -0.00002 0.00006 59 4XZ 0.00002 -0.00001 -0.00004 0.00006 -0.00006 60 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 61 5 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 62 2S -0.00017 -0.00004 0.00018 0.00000 0.00004 63 6 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 64 2S 0.00017 -0.00005 0.00018 0.00000 -0.00004 65 7 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 66 2S -0.00003 0.00002 -0.00026 0.00016 0.00019 67 8 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 68 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 69 9 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 70 2S 0.00001 -0.00007 -0.00012 -0.00020 0.00046 71 2PX 0.00005 0.00001 -0.00010 -0.00012 0.00015 72 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 73 2PZ -0.00003 -0.00002 0.00000 0.00015 -0.00026 74 3S -0.00011 0.00038 0.00102 0.00002 -0.00081 75 3PX -0.00018 0.00008 0.00031 0.00055 -0.00164 76 3PY 0.00009 0.00002 0.00011 -0.00016 0.00106 77 3PZ 0.00022 -0.00006 -0.00051 -0.00019 0.00037 78 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 79 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 80 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 81 4XY 0.00001 0.00000 0.00004 -0.00002 0.00008 82 4XZ -0.00003 -0.00002 0.00002 -0.00005 0.00005 83 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 84 10 H 1S 0.00008 0.00002 -0.00009 -0.00002 0.00019 85 2S -0.00010 -0.00017 -0.00016 -0.00039 0.00046 86 11 H 1S -0.00003 -0.00001 0.00000 0.00003 -0.00009 87 2S -0.00013 -0.00001 0.00017 0.00048 -0.00100 88 12 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 89 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 90 2PX -0.00005 0.00001 -0.00010 -0.00012 -0.00015 91 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 92 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 93 3S 0.00014 0.00037 0.00102 0.00002 0.00081 94 3PX 0.00018 0.00007 0.00031 0.00055 0.00164 95 3PY 0.00008 -0.00003 -0.00011 0.00016 0.00106 96 3PZ -0.00023 -0.00004 -0.00051 -0.00019 -0.00037 97 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 98 4YY -0.00002 -0.00002 -0.00006 -0.00010 -0.00014 99 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 100 4XY 0.00001 0.00000 -0.00004 0.00002 0.00008 101 4XZ 0.00002 -0.00002 0.00002 -0.00005 -0.00005 102 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 103 13 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 104 2S 0.00013 -0.00002 0.00017 0.00048 0.00100 105 14 H 1S -0.00007 0.00003 -0.00009 -0.00002 -0.00019 106 2S 0.00009 -0.00017 -0.00016 -0.00039 -0.00046 107 15 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 108 2S 0.00001 0.00040 0.04869 -0.00066 0.00000 109 2PX -0.00001 -0.00018 -0.00080 0.00003 0.00000 110 2PY 0.00043 -0.00001 0.00000 0.00000 0.00016 111 2PZ -0.00001 -0.00021 -0.00055 -0.00008 0.00000 112 3S -0.00010 -0.00298 -0.01388 0.00267 0.00000 113 3PX 0.00002 0.00054 0.00080 -0.00169 0.00000 114 3PY -0.00121 0.00004 0.00000 0.00000 0.00002 115 3PZ 0.00002 0.00067 -0.00020 -0.00042 0.00000 116 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 117 4YY 0.00001 0.00037 -0.00871 -0.00002 0.00000 118 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 119 4XY -0.00012 0.00000 0.00000 0.00000 -0.00001 120 4XZ 0.00000 0.00008 0.00005 0.00021 0.00000 121 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 122 16 H 1S 0.00001 0.00017 -0.00018 -0.00001 0.00000 123 2S 0.00000 0.00012 0.00230 0.00035 0.00000 124 17 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 125 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 126 18 O 1S -0.67876 0.72438 -0.00008 -0.00007 -0.00019 127 2S -0.01754 0.01880 -0.00003 -0.00010 -0.00066 128 2PX 0.00022 -0.00023 -0.00010 0.00009 0.00006 129 2PY -0.00058 0.00059 -0.00002 0.00001 -0.00002 130 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 131 3S -0.00919 0.00965 0.00133 0.00109 0.00555 132 3PX 0.00033 -0.00021 0.00062 -0.00055 -0.00151 133 3PY -0.00021 0.00039 -0.00027 -0.00042 0.00060 134 3PZ 0.00006 -0.00009 0.00032 -0.00027 -0.00005 135 4XX 0.00567 -0.00601 -0.00018 -0.00036 -0.00054 136 4YY 0.00565 -0.00610 -0.00050 -0.00005 -0.00049 137 4ZZ 0.00564 -0.00600 0.00000 -0.00017 -0.00042 138 4XY 0.00001 0.00000 -0.00016 0.00008 0.00010 139 4XZ 0.00000 -0.00004 -0.00017 -0.00022 -0.00029 140 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 141 19 O 1S 0.72438 0.67876 -0.00008 -0.00007 0.00019 142 2S 0.01872 0.01762 -0.00003 -0.00010 0.00066 143 2PX -0.00024 -0.00022 -0.00010 0.00009 -0.00006 144 2PY -0.00061 -0.00055 0.00002 -0.00001 -0.00002 145 2PZ 0.00004 0.00006 -0.00006 0.00005 0.00000 146 3S 0.00980 0.00903 0.00133 0.00109 -0.00555 147 3PX -0.00034 -0.00019 0.00062 -0.00055 0.00151 148 3PY -0.00024 -0.00038 0.00027 0.00042 0.00060 149 3PZ -0.00007 -0.00008 0.00032 -0.00027 0.00005 150 4XX -0.00604 -0.00563 -0.00018 -0.00036 0.00054 151 4YY -0.00603 -0.00572 -0.00050 -0.00005 0.00049 152 4ZZ -0.00602 -0.00562 0.00000 -0.00017 0.00042 153 4XY 0.00001 0.00000 0.00016 -0.00008 0.00010 154 4XZ -0.00001 -0.00004 -0.00017 -0.00022 0.00029 155 4YZ 0.00002 0.00002 0.00022 -0.00002 0.00009 156 20 C 1S -0.00001 0.00000 -0.00016 0.70213 0.70267 157 2S -0.00010 0.00018 -0.00039 0.03511 0.03657 158 2PX -0.00024 0.00021 0.00001 0.00041 0.00030 159 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 160 2PZ -0.00010 0.00008 -0.00001 0.00042 0.00051 161 3S 0.00164 -0.00131 0.00126 -0.01052 -0.02626 162 3PX 0.00126 -0.00071 0.00074 0.00038 0.00034 163 3PY -0.00023 0.00039 0.00050 0.00064 -0.00514 164 3PZ 0.00051 -0.00016 0.00090 -0.00151 -0.00480 165 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 166 4YY -0.00010 0.00002 -0.00007 -0.00643 -0.00582 167 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 168 4XY 0.00006 -0.00008 0.00003 -0.00006 0.00001 169 4XZ -0.00006 0.00006 0.00014 0.00009 0.00006 170 4YZ 0.00002 -0.00005 0.00001 0.00011 -0.00003 171 21 H 1S -0.00007 0.00008 0.00005 -0.00019 0.00015 172 2S 0.00002 0.00009 0.00025 0.00147 0.00095 173 22 C 1S 0.00001 0.00000 -0.00016 0.70230 -0.70250 174 2S 0.00012 0.00017 -0.00039 0.03512 -0.03656 175 2PX 0.00026 0.00019 0.00001 0.00041 -0.00030 176 2PY 0.00009 0.00009 0.00015 -0.00009 -0.00004 177 2PZ 0.00011 0.00007 -0.00001 0.00042 -0.00051 178 3S -0.00172 -0.00120 0.00126 -0.01053 0.02625 179 3PX -0.00130 -0.00062 0.00074 0.00038 -0.00034 180 3PY -0.00025 -0.00037 -0.00050 -0.00064 -0.00514 181 3PZ -0.00052 -0.00013 0.00090 -0.00151 0.00480 182 4XX 0.00018 0.00011 0.00011 -0.00614 0.00587 183 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 184 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 185 4XY 0.00006 0.00007 -0.00003 0.00006 0.00001 186 4XZ 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0.00000 -0.00003 16 2 C 1S -0.01138 0.01267 0.70178 -0.70218 0.00162 17 2S -0.00022 0.00043 0.03482 -0.03587 -0.00022 18 2PX -0.00015 -0.00003 0.00027 -0.00036 -0.00008 19 2PY -0.00008 -0.00001 -0.00014 -0.00026 -0.00009 20 2PZ -0.00011 -0.00001 0.00012 -0.00017 -0.00008 21 3S -0.01248 0.00280 -0.00690 0.01865 0.00059 22 3PX -0.00641 0.00132 -0.00103 0.00329 0.00055 23 3PY -0.00241 -0.00035 0.00031 0.00516 0.00031 24 3PZ -0.00323 0.00067 -0.00048 0.00161 0.00035 25 4XX 0.00016 -0.00024 -0.00664 0.00634 -0.00014 26 4YY 0.00016 -0.00015 -0.00657 0.00611 -0.00010 27 4ZZ 0.00018 -0.00024 -0.00669 0.00643 -0.00006 28 4XY -0.00012 0.00016 0.00011 0.00000 -0.00006 29 4XZ -0.00003 -0.00001 0.00005 -0.00008 0.00007 30 4YZ -0.00006 0.00009 0.00006 0.00000 0.00003 31 3 C 1S -0.70229 0.70242 -0.01275 0.01150 -0.00701 32 2S -0.03815 0.03556 -0.00056 0.00047 -0.00043 33 2PX -0.00002 -0.00002 0.00007 0.00012 -0.00001 34 2PY -0.00085 0.00023 0.00000 0.00001 0.00001 35 2PZ -0.00013 -0.00002 0.00002 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H 0.000493 -0.000181 0.000001 0.000000 0.000000 -0.000051 7 H -0.002393 -0.001201 -0.000360 -0.000002 0.000073 0.000839 8 H -0.000145 -0.000134 -0.000360 -0.000002 0.000073 -0.000074 9 C -0.030335 -0.032808 0.000601 0.000148 -0.001133 0.000883 10 H 0.004162 -0.009996 -0.000480 0.000119 0.000190 -0.000389 11 H -0.010652 0.004162 0.000015 -0.000002 0.000022 -0.000019 12 C 0.368588 0.362107 0.000601 0.000148 -0.001133 -0.001633 13 H 0.591210 -0.035696 0.000015 -0.000002 0.000022 0.000158 14 H -0.035696 0.587262 -0.000480 0.000119 0.000190 0.009462 15 C 0.000015 -0.000480 4.641961 0.373222 0.352788 0.264208 16 H -0.000002 0.000119 0.373222 0.617884 -0.073481 -0.033599 17 H 0.000022 0.000190 0.352788 -0.073481 0.701783 -0.053406 18 O 0.000158 0.009462 0.264208 -0.033599 -0.053406 8.257475 19 O -0.000019 -0.000389 0.264208 -0.033599 -0.053405 -0.048509 20 C 0.004510 -0.009894 -0.057771 0.002830 0.002012 0.227049 21 H -0.000159 0.000255 0.005694 0.000248 -0.000608 -0.042461 22 C 0.000201 0.002526 -0.057771 0.002830 0.002012 -0.032038 23 H 0.000008 -0.000040 0.005694 0.000248 -0.000608 0.002697 19 20 21 22 23 1 C 0.002474 -0.017402 0.001584 -0.033692 0.002431 2 C 0.000846 -0.033692 0.002431 -0.017402 0.001584 3 C -0.001098 0.347114 -0.063393 -0.048202 0.003266 4 C -0.045175 -0.048202 0.003266 0.347114 -0.063394 5 H -0.000051 0.000008 0.000010 0.002220 0.000333 6 H 0.000003 0.002220 0.000333 0.000008 0.000010 7 H -0.000074 -0.036973 -0.004994 0.005517 -0.000168 8 H 0.000839 0.005517 -0.000168 -0.036973 -0.004994 9 C -0.001633 -0.024580 0.000110 -0.025785 0.006121 10 H 0.009462 0.002526 -0.000040 -0.009894 0.000255 11 H 0.000158 0.000201 0.000008 0.004510 -0.000159 12 C 0.000883 -0.025786 0.006121 -0.024580 0.000110 13 H -0.000019 0.004510 -0.000159 0.000201 0.000008 14 H -0.000389 -0.009894 0.000255 0.002526 -0.000040 15 C 0.264208 -0.057771 0.005694 -0.057771 0.005694 16 H -0.033599 0.002830 0.000248 0.002830 0.000248 17 H -0.053405 0.002012 -0.000608 0.002012 -0.000608 18 O -0.048509 0.227049 -0.042461 -0.032038 0.002697 19 O 8.257473 -0.032038 0.002697 0.227050 -0.042461 20 C -0.032038 4.895963 0.375349 0.330847 -0.036497 21 H 0.002697 0.375349 0.615008 -0.036497 -0.006017 22 C 0.227050 0.330847 -0.036497 4.895962 0.375349 23 H -0.042461 -0.036497 -0.006017 0.375349 0.615008 Mulliken charges: 1 1 C -0.118215 2 C -0.118214 3 C -0.148797 4 C -0.148797 5 H 0.130735 6 H 0.130735 7 H 0.129801 8 H 0.129801 9 C -0.280859 10 H 0.150711 11 H 0.141596 12 C -0.280859 13 H 0.141596 14 H 0.150712 15 C 0.206314 16 H 0.143712 17 H 0.119481 18 O -0.507640 19 O -0.507639 20 C 0.126688 21 H 0.141226 22 C 0.126688 23 H 0.141226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C 0.012521 3 C -0.018996 4 C -0.018996 9 C 0.011448 12 C 0.011448 15 C 0.469506 18 O -0.507640 19 O -0.507639 20 C 0.267914 22 C 0.267915 APT charges: 1 1 C -0.029107 2 C -0.029107 3 C 0.045598 4 C 0.045597 5 H 0.006839 6 H 0.006839 7 H -0.046242 8 H -0.046242 9 C 0.072402 10 H -0.023017 11 H -0.039032 12 C 0.072401 13 H -0.039032 14 H -0.023016 15 C 0.841398 16 H -0.075979 17 H -0.105721 18 O -0.690643 19 O -0.690644 20 C 0.439902 21 H -0.066549 22 C 0.439903 23 H -0.066548 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022268 2 C -0.022268 3 C -0.000644 4 C -0.000645 9 C 0.010353 12 C 0.010354 15 C 0.659698 18 O -0.690643 19 O -0.690644 20 C 0.373352 22 C 0.373355 Electronic spatial extent (au): = 1323.8379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4599 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= 2.2500 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3784 XY= 0.0000 XZ= 2.2500 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0227 YYY= 0.0001 ZZZ= -2.8513 XYY= -8.7966 XXY= -0.0001 XXZ= 1.5952 XZZ= 5.9705 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6983 YYYY= -446.1376 ZZZZ= -383.2137 XXXY= -0.0003 XXXZ= 18.3474 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -7.7474 ZZZY= 0.0001 XXYY= -234.1631 XXZZ= -209.6014 YYZZ= -135.8001 XXYZ= 0.0000 YYXZ= 4.0967 ZZXY= 0.0001 N-N= 6.768646879943D+02 E-N=-2.518921582582D+03 KE= 4.960157291869D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276276 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192160 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184479 15.888910 10 O -10.182572 15.882785 11 O -10.182389 15.889138 12 O -1.082178 2.272902 13 O -0.991855 2.736009 14 O -0.862674 1.369832 15 O -0.752367 1.586277 16 O -0.749562 1.504884 17 O -0.741182 1.507970 18 O -0.641570 1.710403 19 O -0.618470 1.581051 20 O -0.592237 1.505140 21 O -0.587799 1.480917 22 O -0.527941 1.019402 23 O -0.509547 1.090732 24 O -0.497701 1.537374 25 O -0.485261 1.473045 26 O -0.448349 1.147947 27 O -0.437962 1.530536 28 O -0.433313 1.390910 29 O -0.405296 1.380796 30 O -0.405045 1.341058 31 O -0.394954 1.177191 32 O -0.386049 1.201116 33 O -0.376009 1.489381 34 O -0.351925 1.596002 35 O -0.335970 2.232238 36 O -0.323676 1.652787 37 O -0.307107 1.458564 38 O -0.299961 1.564032 39 O -0.262196 2.081989 40 O -0.261262 1.597135 41 O -0.237735 1.751466 42 V 0.012001 1.420131 43 V 0.081308 0.928636 44 V 0.101525 1.057259 45 V 0.109084 0.991358 46 V 0.130886 1.874987 47 V 0.135915 1.155925 48 V 0.140622 1.546422 49 V 0.144994 1.066036 50 V 0.154699 1.194928 51 V 0.171913 1.351367 52 V 0.173280 1.563186 53 V 0.176102 1.276557 54 V 0.202035 1.723151 55 V 0.205303 1.205816 56 V 0.210666 1.601285 57 V 0.220243 1.666703 58 V 0.223652 1.690868 59 V 0.227626 1.186314 60 V 0.239906 1.564310 61 V 0.246745 1.897556 62 V 0.255221 1.660898 63 V 0.280589 1.671458 64 V 0.317093 2.495838 65 V 0.345307 1.893869 66 V 0.398420 2.188094 67 V 0.422389 2.115006 68 V 0.487672 1.683419 69 V 0.500290 1.874991 70 V 0.516242 1.797104 71 V 0.538631 1.935804 72 V 0.552039 2.649886 73 V 0.555047 2.022785 74 V 0.564200 2.301571 75 V 0.595792 2.315346 76 V 0.595977 2.435882 77 V 0.611270 2.342558 78 V 0.622505 2.207558 79 V 0.635243 2.521465 80 V 0.640668 2.283224 81 V 0.667163 2.358619 82 V 0.675206 2.460653 83 V 0.678648 2.701692 84 V 0.710876 2.371462 85 V 0.711421 2.257605 86 V 0.768238 2.206869 87 V 0.784683 2.153918 88 V 0.807885 2.693045 89 V 0.810952 2.249203 90 V 0.825025 2.395182 91 V 0.831578 2.609363 92 V 0.845348 2.784448 93 V 0.848274 2.792962 94 V 0.852547 2.492527 95 V 0.864612 2.688593 96 V 0.867537 2.607172 97 V 0.880278 2.586385 98 V 0.899000 2.533281 99 V 0.916035 2.689563 100 V 0.920732 2.403181 101 V 0.933710 2.518235 102 V 0.940893 2.862103 103 V 0.948589 2.797676 104 V 0.963654 2.540158 105 V 1.026823 2.599967 106 V 1.032055 2.802269 107 V 1.087934 2.312711 108 V 1.106549 2.872559 109 V 1.112243 3.112505 110 V 1.160051 2.386132 111 V 1.174788 2.557222 112 V 1.198244 2.562495 113 V 1.213517 2.288455 114 V 1.256045 2.482527 115 V 1.304688 2.609032 116 V 1.330205 2.550723 117 V 1.373061 2.938917 118 V 1.392206 2.868364 119 V 1.485232 2.626407 120 V 1.488909 2.678652 121 V 1.532441 2.725628 122 V 1.583315 2.743486 123 V 1.608998 2.758690 124 V 1.626631 2.900363 125 V 1.638738 2.834856 126 V 1.671435 2.897494 127 V 1.699200 2.985526 128 V 1.712285 3.009308 129 V 1.743288 2.988671 130 V 1.766137 3.038792 131 V 1.771458 3.106109 132 V 1.781175 3.047475 133 V 1.835457 3.347831 134 V 1.837235 3.057171 135 V 1.871271 3.326242 136 V 1.905988 3.274547 137 V 1.925464 3.387342 138 V 1.932742 3.290477 139 V 1.997072 3.524957 140 V 2.011353 3.877189 141 V 2.014799 3.693320 142 V 2.021785 3.390626 143 V 2.051472 3.637602 144 V 2.056798 3.502492 145 V 2.072631 3.515847 146 V 2.096436 3.527793 147 V 2.124976 3.542163 148 V 2.129598 3.629540 149 V 2.187379 3.452636 150 V 2.210557 3.741690 151 V 2.216159 3.874044 152 V 2.244085 3.805894 153 V 2.263053 3.674991 154 V 2.310616 3.759562 155 V 2.366546 3.767895 156 V 2.373210 3.814505 157 V 2.391230 3.785360 158 V 2.412330 3.733799 159 V 2.441141 4.009339 160 V 2.463026 3.895646 161 V 2.468383 3.929046 162 V 2.488338 3.944723 163 V 2.544565 3.988161 164 V 2.572863 4.036117 165 V 2.623855 4.313200 166 V 2.669987 4.162911 167 V 2.676455 4.200245 168 V 2.695471 4.183640 169 V 2.706655 4.236206 170 V 2.726970 4.238457 171 V 2.777135 4.474584 172 V 2.821736 4.340468 173 V 2.825681 4.374270 174 V 2.868956 4.647964 175 V 2.898675 4.626140 176 V 2.926775 4.663692 177 V 2.990719 4.591555 178 V 3.155949 5.126534 179 V 4.018660 10.853936 180 V 4.174554 10.154308 181 V 4.213957 10.609869 182 V 4.268067 10.215061 183 V 4.274133 10.388645 184 V 4.414558 10.638123 185 V 4.428030 10.558966 186 V 4.560061 10.554821 187 V 4.564671 10.637057 188 V 4.712798 11.132478 189 V 5.031560 12.107931 Total kinetic energy from orbitals= 4.960157291869D+02 Exact polarizability: 96.227 0.000 87.399 6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 10.747 0.000 114.203 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 --- -9.1024 -1.6899 -0.0007 -0.0002 0.0009 6.7600 Low frequencies --- 109.2994 159.6128 236.6368 Diagonal vibrational polarizability: 12.0949704 3.4687113 9.7939251 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 -- 109.2976 159.6108 236.6361 Red. masses -- 5.2673 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0516 7.8243 4.4609 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 0.02 -0.08 0.06 -0.01 0.00 -0.04 -0.09 0.00 0.05 3 6 0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 -0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 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 1 0.12 0.03 0.16 -0.02 0.00 -0.01 0.00 0.00 -0.12 8 1 -0.12 0.03 -0.16 -0.02 0.00 -0.01 0.00 0.00 -0.12 9 6 -0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 -0.12 10 1 -0.13 0.25 -0.04 -0.03 -0.01 -0.01 0.28 0.01 -0.28 11 1 -0.14 0.10 -0.11 -0.03 0.01 0.00 0.30 -0.01 0.02 12 6 0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 -0.12 13 1 0.14 0.10 0.11 -0.03 -0.01 0.00 0.30 0.01 0.02 14 1 0.13 0.25 0.04 -0.03 0.01 -0.01 0.28 -0.01 -0.28 15 6 0.00 -0.16 0.00 0.20 0.00 -0.19 -0.06 0.00 0.10 16 1 0.00 -0.06 0.00 0.10 0.00 -0.64 -0.07 0.00 0.02 17 1 0.00 -0.42 0.00 0.66 0.00 -0.14 0.03 0.00 0.11 18 8 0.06 -0.04 -0.30 -0.04 -0.02 0.10 -0.10 -0.01 0.16 19 8 -0.06 -0.04 0.30 -0.04 0.02 0.10 -0.10 0.01 0.16 20 6 -0.02 0.03 -0.05 0.00 0.00 0.04 0.00 0.00 -0.07 21 1 -0.20 0.09 -0.06 0.02 0.02 0.03 0.14 -0.01 -0.07 22 6 0.02 0.03 0.05 0.00 0.00 0.04 0.00 0.00 -0.07 23 1 0.20 0.09 0.06 0.02 -0.02 0.03 0.14 0.01 -0.07 4 5 6 A A A Frequencies -- 250.3936 349.9550 366.8602 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0723 1.3644 0.0508 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 0.01 -0.03 -0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 3 6 0.00 -0.01 0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 4 6 0.00 -0.01 -0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 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 1 0.01 -0.01 0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 8 1 -0.01 -0.01 -0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 9 6 0.17 0.01 -0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 10 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 11 1 0.39 0.21 0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 12 6 -0.17 0.01 0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 13 1 -0.39 0.21 -0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 14 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 15 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 16 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 17 1 0.00 -0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 18 8 0.04 0.02 -0.05 0.07 0.00 0.00 0.21 0.03 -0.08 19 8 -0.04 0.02 0.05 0.07 0.00 0.00 -0.21 0.03 0.08 20 6 0.01 -0.01 0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 21 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 22 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 23 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 7 8 9 A A A Frequencies -- 397.2795 489.1141 584.4425 Red. masses -- 4.5427 4.1549 4.1201 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9175 0.3601 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 0.14 0.02 -0.21 0.20 0.00 0.08 -0.09 -0.13 -0.18 3 6 0.10 0.04 -0.10 0.17 -0.02 0.00 -0.19 -0.09 -0.02 4 6 -0.10 0.04 0.10 0.17 0.02 0.00 0.19 -0.09 0.02 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 1 0.02 0.04 0.05 0.22 -0.03 0.00 -0.09 -0.10 0.12 8 1 -0.02 0.04 -0.05 0.22 0.03 0.00 0.09 -0.10 -0.12 9 6 -0.03 0.16 0.09 -0.04 0.00 0.01 0.03 0.09 0.03 10 1 -0.01 0.17 0.05 -0.19 0.02 0.29 -0.10 0.10 0.28 11 1 -0.02 0.09 0.15 -0.23 -0.03 -0.24 -0.14 0.10 -0.23 12 6 0.03 0.16 -0.09 -0.04 0.00 0.01 -0.03 0.09 -0.03 13 1 0.02 0.09 -0.15 -0.23 0.03 -0.24 0.14 0.10 0.23 14 1 0.01 0.17 -0.05 -0.19 -0.02 0.29 0.10 0.10 -0.28 15 6 0.00 -0.04 0.00 -0.13 0.00 -0.06 0.00 0.06 0.00 16 1 0.00 0.05 0.00 -0.15 0.00 -0.16 0.00 -0.04 0.00 17 1 0.00 -0.01 0.00 -0.02 0.00 -0.05 0.00 0.02 0.00 18 8 0.08 -0.09 0.04 -0.17 -0.01 0.04 -0.06 0.10 -0.05 19 8 -0.08 -0.09 -0.04 -0.17 0.01 0.04 0.06 0.10 0.05 20 6 0.09 -0.09 -0.04 -0.02 0.00 -0.11 -0.09 -0.03 0.00 21 1 0.18 -0.07 -0.06 -0.03 -0.03 -0.10 -0.10 -0.04 0.00 22 6 -0.09 -0.09 0.04 -0.02 0.00 -0.11 0.09 -0.03 0.00 23 1 -0.18 -0.07 0.06 -0.03 0.03 -0.10 0.10 -0.04 0.00 10 11 12 A A A Frequencies -- 621.1102 638.8543 717.0281 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3723 4.0470 37.2623 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 -0.16 -0.06 0.14 -0.14 0.01 -0.07 -0.04 0.00 0.12 3 6 -0.02 -0.03 -0.13 0.03 0.30 0.01 -0.02 -0.03 0.02 4 6 0.02 -0.03 0.13 0.03 -0.30 0.01 -0.02 0.03 0.02 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 1 -0.02 -0.03 0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 8 1 0.02 -0.03 -0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 9 6 0.01 0.11 0.14 0.01 -0.05 0.22 -0.01 0.01 -0.05 10 1 0.07 0.04 0.08 -0.04 0.09 0.21 -0.05 0.01 0.04 11 1 0.07 0.09 0.24 -0.07 0.07 0.04 -0.06 -0.05 -0.09 12 6 -0.01 0.11 -0.14 0.01 0.05 0.22 -0.01 -0.01 -0.05 13 1 -0.07 0.09 -0.24 -0.07 -0.07 0.04 -0.06 0.05 -0.09 14 1 -0.07 0.04 -0.08 -0.04 -0.09 0.21 -0.05 -0.01 0.04 15 6 0.00 0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 16 1 0.00 0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 17 1 0.00 0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 18 8 0.04 -0.02 0.02 -0.02 0.00 0.03 0.01 0.01 0.01 19 8 -0.04 -0.02 -0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 20 6 0.05 -0.05 -0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 21 1 0.20 0.07 -0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 22 6 -0.05 -0.05 0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 23 1 -0.20 0.07 0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 13 14 15 A A A Frequencies -- 744.0002 793.4583 797.3708 Red. masses -- 9.8954 5.1448 3.9113 Frc consts -- 3.2272 1.9084 1.4652 IR Inten -- 0.2186 5.1105 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 0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 3 6 0.04 0.04 -0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 4 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 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 -0.16 0.15 0.10 7 1 0.16 0.04 -0.07 0.22 0.11 -0.06 -0.20 -0.20 -0.04 8 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 -0.20 0.20 -0.04 9 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 -0.03 0.08 0.16 10 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 0.07 -0.02 0.06 11 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 0.08 0.13 0.28 12 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.16 13 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 0.08 -0.13 0.28 14 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 0.07 0.02 0.06 15 6 0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 0.04 16 1 0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 17 1 0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 0.05 18 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 0.02 0.06 0.03 19 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.03 20 6 -0.12 0.17 0.00 0.02 0.20 0.14 0.03 -0.11 -0.18 21 1 -0.03 0.05 0.05 0.00 0.16 0.18 0.17 -0.25 -0.13 22 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 0.03 0.11 -0.18 23 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 0.25 -0.13 16 17 18 A A A Frequencies -- 832.7654 835.2459 870.3147 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4249 4.5308 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 -0.06 -0.01 -0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 3 6 0.02 -0.05 -0.02 0.00 0.11 0.03 0.04 -0.02 -0.10 4 6 0.02 0.05 -0.02 0.00 0.11 -0.03 0.04 0.02 -0.10 5 1 -0.07 0.01 -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 1 0.00 -0.05 -0.07 -0.03 0.11 0.13 0.19 -0.02 -0.38 8 1 0.00 0.05 -0.07 0.03 0.11 -0.13 0.19 0.02 -0.38 9 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 10 1 -0.19 0.34 0.34 0.01 -0.16 0.32 0.11 -0.03 -0.05 11 1 -0.23 -0.28 -0.22 -0.01 -0.16 0.23 0.10 0.31 0.15 12 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 13 1 -0.23 0.28 -0.22 0.01 -0.16 -0.23 0.10 -0.31 0.15 14 1 -0.19 -0.34 0.34 -0.01 -0.16 -0.32 0.11 0.03 -0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 16 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 18 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 19 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 20 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 21 1 0.01 0.08 0.00 -0.15 -0.24 0.17 0.01 0.28 -0.02 22 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 23 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 19 20 21 A A A Frequencies -- 952.4170 962.5313 964.1257 Red. masses -- 2.2594 2.4479 1.3995 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9620 0.2372 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 0.07 -0.02 0.08 0.14 0.04 0.07 -0.09 0.00 0.07 3 6 -0.08 0.04 0.02 -0.13 0.11 -0.05 0.03 0.01 0.01 4 6 0.08 0.04 -0.02 -0.13 -0.11 -0.05 -0.03 0.01 -0.01 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 1 -0.25 0.05 0.02 -0.41 0.12 -0.24 0.10 0.00 0.05 8 1 0.25 0.05 -0.02 -0.41 -0.12 -0.24 -0.10 0.00 -0.05 9 6 0.05 -0.01 -0.02 0.01 0.08 0.01 -0.04 -0.01 0.02 10 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 0.03 -0.01 -0.12 11 1 -0.04 0.00 -0.17 -0.09 -0.07 -0.04 0.05 -0.02 0.15 12 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 0.04 -0.01 -0.02 13 1 0.04 0.00 0.17 -0.09 0.07 -0.04 -0.05 -0.02 -0.15 14 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 -0.03 -0.01 0.12 15 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 16 1 0.00 0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 17 1 0.00 0.08 0.00 0.02 0.00 0.02 0.00 0.02 0.00 18 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 19 8 0.01 -0.07 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 20 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 -0.02 -0.01 0.02 21 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 -0.04 -0.05 0.03 22 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 0.02 -0.01 -0.02 23 1 0.07 0.18 0.19 -0.02 0.02 0.01 0.04 -0.05 -0.03 22 23 24 A A A Frequencies -- 987.5891 999.4884 1025.1720 Red. masses -- 2.7318 4.8963 4.5445 Frc consts -- 1.5698 2.8819 2.8140 IR Inten -- 37.0452 16.5847 10.8203 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 -0.06 -0.02 -0.11 0.02 -0.01 -0.02 -0.09 -0.09 -0.05 3 6 0.05 0.08 0.05 0.03 -0.01 0.01 -0.04 0.25 0.01 4 6 -0.05 0.08 -0.05 0.03 0.01 0.01 0.04 0.25 -0.01 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 1 0.20 0.08 0.12 0.29 -0.01 -0.03 -0.11 0.25 0.13 8 1 -0.20 0.08 -0.12 0.29 0.01 -0.03 0.11 0.25 -0.13 9 6 -0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 10 1 0.04 -0.06 -0.21 0.01 -0.07 0.01 -0.02 -0.13 -0.04 11 1 0.08 -0.07 0.23 0.00 0.06 -0.03 0.01 -0.10 -0.08 12 6 0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 13 1 -0.08 -0.07 -0.23 0.00 -0.06 -0.03 -0.01 -0.10 0.08 14 1 -0.04 -0.06 0.21 0.01 0.07 0.01 0.02 -0.13 0.04 15 6 0.00 0.21 0.00 0.25 0.00 0.21 0.00 -0.14 0.00 16 1 0.00 0.30 0.00 0.26 0.00 0.25 0.00 -0.31 0.00 17 1 0.00 0.13 0.00 0.21 0.00 0.20 0.00 -0.13 0.00 18 8 -0.03 -0.08 -0.02 0.05 -0.15 0.01 -0.01 0.09 0.01 19 8 0.03 -0.08 0.02 0.05 0.15 0.01 0.01 0.09 -0.01 20 6 -0.09 -0.05 -0.05 -0.25 0.09 -0.12 0.14 -0.08 -0.11 21 1 -0.27 -0.01 -0.06 -0.33 0.06 -0.10 0.30 -0.20 -0.07 22 6 0.09 -0.05 0.05 -0.25 -0.09 -0.12 -0.14 -0.08 0.11 23 1 0.27 -0.01 0.06 -0.33 -0.06 -0.10 -0.30 -0.20 0.07 25 26 27 A A A Frequencies -- 1029.8090 1052.1494 1066.6683 Red. masses -- 2.4747 2.1470 3.1895 Frc consts -- 1.5463 1.4003 2.1381 IR Inten -- 8.0640 1.0821 11.8216 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 -0.04 -0.01 -0.03 0.00 0.04 -0.03 -0.04 0.02 0.02 3 6 0.08 0.05 0.07 0.01 -0.05 0.16 0.10 0.00 -0.02 4 6 0.08 -0.05 0.07 -0.01 -0.05 -0.16 -0.10 0.00 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 1 0.04 0.04 0.00 0.02 -0.06 0.54 0.35 -0.01 -0.01 8 1 0.04 -0.04 0.00 -0.02 -0.06 -0.54 -0.35 -0.01 0.01 9 6 -0.01 0.18 -0.06 0.02 -0.02 0.07 0.12 0.00 -0.01 10 1 0.03 0.15 -0.10 0.02 -0.11 0.14 -0.07 0.08 0.30 11 1 0.01 0.36 -0.14 -0.01 -0.12 0.09 -0.12 -0.06 -0.33 12 6 -0.01 -0.18 -0.06 -0.02 -0.02 -0.07 -0.12 0.00 0.01 13 1 0.01 -0.36 -0.14 0.01 -0.12 -0.09 0.12 -0.06 0.33 14 1 0.03 -0.15 -0.10 -0.02 -0.11 -0.14 0.07 0.08 -0.30 15 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 16 1 -0.02 0.00 -0.04 0.00 0.01 0.00 0.00 -0.06 0.00 17 1 0.04 0.00 0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 18 8 0.02 0.02 0.01 0.00 0.01 0.02 -0.11 -0.05 -0.07 19 8 0.02 -0.02 0.01 0.00 0.01 -0.02 0.11 -0.05 0.07 20 6 -0.05 -0.10 0.01 0.07 0.05 -0.07 0.16 -0.05 0.07 21 1 -0.12 -0.41 0.13 0.09 0.17 -0.12 -0.02 -0.05 0.06 22 6 -0.05 0.10 0.01 -0.07 0.05 0.07 -0.16 -0.05 -0.07 23 1 -0.12 0.41 0.13 -0.09 0.17 0.12 0.02 -0.05 -0.06 28 29 30 A A A Frequencies -- 1092.5910 1117.5001 1138.1679 Red. masses -- 2.8445 2.7900 2.1712 Frc consts -- 2.0007 2.0528 1.6571 IR Inten -- 24.3552 12.6018 130.2875 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 0.01 -0.01 -0.03 0.00 0.03 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 -0.06 0.03 0.16 -0.09 0.01 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 1 0.26 -0.04 0.24 0.40 0.00 -0.04 -0.29 -0.01 0.15 8 1 0.26 0.04 0.24 -0.40 0.00 0.04 -0.29 0.01 0.15 9 6 -0.02 0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 -0.01 10 1 -0.04 0.34 -0.21 -0.07 0.09 0.27 0.01 -0.06 0.06 11 1 -0.02 -0.11 0.08 -0.10 -0.12 -0.27 0.02 0.14 -0.07 12 6 -0.02 -0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 -0.01 13 1 -0.02 0.11 0.08 0.10 -0.12 0.27 0.02 -0.14 -0.07 14 1 -0.04 -0.34 -0.21 0.07 0.09 -0.27 0.01 0.06 0.06 15 6 0.02 0.00 -0.01 0.00 -0.10 0.00 0.07 0.00 0.19 16 1 0.03 0.00 0.07 0.00 0.04 0.00 -0.04 0.00 -0.24 17 1 -0.10 0.00 -0.03 0.00 0.11 0.00 0.40 0.00 0.21 18 8 -0.04 -0.02 0.00 0.07 0.04 0.05 -0.09 -0.03 -0.09 19 8 -0.04 0.02 0.00 -0.07 0.04 -0.05 -0.09 0.03 -0.09 20 6 0.11 0.13 -0.06 -0.15 -0.04 -0.12 0.08 -0.04 0.02 21 1 0.00 0.18 -0.08 -0.13 -0.22 -0.04 0.02 0.27 -0.11 22 6 0.11 -0.13 -0.06 0.15 -0.04 0.12 0.08 0.04 0.02 23 1 0.00 -0.18 -0.08 0.13 -0.22 0.04 0.02 -0.27 -0.11 31 32 33 A A A Frequencies -- 1155.0873 1169.3513 1191.2051 Red. masses -- 1.2974 1.0812 2.0010 Frc consts -- 1.0199 0.8711 1.6729 IR Inten -- 26.5180 8.3623 110.9966 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 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 0.01 0.00 3 6 -0.01 -0.02 0.03 0.01 0.02 -0.02 0.02 0.01 -0.02 4 6 -0.01 0.02 0.03 0.01 -0.02 -0.02 0.02 -0.01 -0.02 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 1 -0.24 -0.02 0.02 -0.15 0.02 0.32 0.00 0.01 -0.09 8 1 -0.24 0.02 0.02 -0.15 -0.02 0.32 0.00 -0.01 -0.09 9 6 0.00 0.01 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 10 1 0.01 -0.11 0.08 0.01 0.01 0.02 0.00 -0.04 0.04 11 1 0.00 0.05 -0.04 -0.01 0.34 -0.25 0.01 -0.04 0.04 12 6 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 13 1 0.00 -0.05 -0.04 -0.01 -0.34 -0.25 0.01 0.04 0.04 14 1 0.01 0.11 0.08 0.01 -0.01 0.02 0.00 0.04 0.04 15 6 0.02 0.00 -0.09 0.01 0.00 -0.03 0.21 0.00 -0.04 16 1 0.11 0.00 0.26 0.04 0.00 0.09 0.36 0.00 0.62 17 1 -0.29 0.00 -0.12 -0.09 0.00 -0.04 -0.49 0.00 -0.13 18 8 0.02 0.01 0.04 0.01 0.01 0.01 -0.11 0.00 -0.02 19 8 0.02 -0.01 0.04 0.01 -0.01 0.01 -0.11 0.00 -0.02 20 6 -0.02 0.04 -0.03 -0.02 -0.01 0.00 0.05 -0.05 0.03 21 1 0.04 0.23 -0.11 0.07 0.23 -0.10 -0.07 -0.18 0.08 22 6 -0.02 -0.04 -0.03 -0.02 0.01 0.00 0.05 0.05 0.03 23 1 0.04 -0.23 -0.11 0.07 -0.23 -0.10 -0.07 0.18 0.08 34 35 36 A A A Frequencies -- 1208.3861 1219.2510 1268.6858 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3840 0.0095 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 0.00 -0.04 0.02 0.00 0.00 0.00 0.02 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 0.01 0.02 -0.07 0.00 0.00 0.00 0.04 -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 1 0.20 -0.03 0.31 0.00 0.00 -0.04 0.34 -0.01 -0.06 8 1 0.20 0.03 0.31 0.00 0.00 0.04 -0.34 -0.01 0.06 9 6 -0.03 -0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 10 1 -0.02 0.40 -0.34 0.00 0.00 -0.01 0.04 -0.40 0.13 11 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 0.04 0.39 -0.10 12 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 13 1 -0.01 0.02 0.05 0.01 0.01 0.01 -0.04 0.39 0.10 14 1 -0.02 -0.40 -0.34 0.00 0.00 0.01 -0.04 -0.40 -0.13 15 6 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 16 1 0.03 0.00 0.05 0.00 0.71 0.00 0.00 -0.03 0.00 17 1 -0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 0.01 0.00 18 8 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 20 6 -0.02 -0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 21 1 0.06 0.05 -0.02 -0.02 -0.07 0.03 0.05 -0.15 0.03 22 6 -0.02 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 23 1 0.06 -0.05 -0.02 0.02 -0.07 -0.03 -0.05 -0.15 -0.03 37 38 39 A A A Frequencies -- 1289.1732 1303.4489 1326.1215 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0143 0.5971 0.2785 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 -0.03 0.03 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 0.00 3 6 0.11 0.02 0.02 -0.02 0.00 0.11 0.08 0.01 0.01 4 6 0.11 -0.02 0.02 0.02 0.00 -0.11 -0.08 0.01 -0.01 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 1 -0.27 0.03 -0.08 -0.04 0.02 -0.53 -0.33 0.02 -0.14 8 1 -0.27 -0.03 -0.08 0.04 0.02 0.53 0.33 0.02 0.14 9 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 -0.01 0.01 0.01 10 1 0.00 0.10 -0.15 0.02 0.27 -0.17 0.01 -0.23 0.15 11 1 0.03 -0.30 0.31 -0.03 0.10 -0.05 0.00 0.21 -0.11 12 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 0.01 0.01 -0.01 13 1 0.03 0.30 0.31 0.03 0.10 0.05 0.00 0.21 0.11 14 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 -0.01 -0.23 -0.15 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 16 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 17 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 18 8 0.01 0.02 0.02 0.00 0.00 0.00 0.02 0.02 0.02 19 8 0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 0.02 -0.02 20 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 0.01 -0.03 0.02 21 1 -0.19 0.29 -0.16 -0.11 -0.23 0.04 -0.33 0.26 -0.09 22 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 -0.01 -0.03 -0.02 23 1 -0.19 -0.29 -0.16 0.11 -0.23 -0.04 0.33 0.26 0.09 40 41 42 A A A Frequencies -- 1338.2108 1348.1797 1372.8885 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 2 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 -0.02 0.01 -0.01 3 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 0.09 -0.05 0.01 4 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 0.09 0.05 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 1 0.34 0.00 -0.04 0.14 0.00 -0.35 -0.47 -0.04 0.00 8 1 -0.34 0.00 0.04 -0.14 0.00 0.35 -0.47 0.04 0.00 9 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 -0.05 0.02 10 1 0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 0.19 -0.20 11 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 0.08 -0.06 12 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 0.05 0.02 13 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 -0.08 -0.06 14 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 -0.19 -0.20 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.00 -0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.04 17 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 18 8 0.02 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 19 8 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 20 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 0.12 0.00 21 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 0.06 -0.34 0.19 22 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 -0.12 0.00 23 1 0.13 0.43 0.17 -0.07 0.14 0.06 0.06 0.34 0.19 43 44 45 A A A Frequencies -- 1379.6291 1394.4730 1397.2948 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2743 0.2831 1.3805 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 0.00 -0.01 0.00 0.07 -0.03 0.04 0.01 -0.01 0.01 3 6 -0.02 -0.03 0.02 -0.07 0.01 -0.06 -0.01 0.00 -0.08 4 6 -0.02 0.03 0.02 0.07 0.01 0.06 -0.01 0.00 -0.08 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 1 0.03 -0.03 -0.21 0.12 0.00 0.19 -0.08 -0.01 0.43 8 1 0.03 0.03 -0.21 -0.12 0.00 -0.19 -0.08 0.01 0.43 9 6 0.01 -0.06 0.02 -0.01 -0.01 -0.01 0.00 0.06 -0.01 10 1 -0.01 0.13 -0.10 -0.01 0.10 -0.10 -0.01 -0.14 0.19 11 1 -0.02 0.20 -0.21 0.02 -0.08 0.07 0.03 -0.11 0.15 12 6 0.01 0.06 0.02 0.01 -0.01 0.01 0.00 -0.06 -0.01 13 1 -0.02 -0.20 -0.21 -0.02 -0.08 -0.07 0.03 0.11 0.15 14 1 -0.01 -0.13 -0.10 0.01 0.10 0.10 -0.01 0.14 0.19 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 -0.02 0.00 -0.03 0.00 -0.20 0.00 -0.02 0.00 -0.04 17 1 0.00 0.00 0.00 0.00 -0.17 0.00 -0.01 0.00 0.00 18 8 0.01 0.02 0.02 0.02 0.01 0.03 0.01 0.00 0.01 19 8 0.01 -0.02 0.02 -0.02 0.01 -0.03 0.01 0.00 0.01 20 6 0.06 -0.02 -0.01 0.06 0.02 -0.02 0.03 0.05 0.00 21 1 -0.57 0.06 -0.04 -0.51 -0.13 0.05 -0.42 -0.14 0.09 22 6 0.06 0.02 -0.01 -0.06 0.02 0.02 0.03 -0.05 0.00 23 1 -0.57 -0.06 -0.04 0.51 -0.13 -0.05 -0.42 0.14 0.09 46 47 48 A A A Frequencies -- 1410.5432 1458.0945 1523.1318 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5754 9.2595 1.1219 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 -0.08 0.06 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.02 -0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 4 6 -0.02 -0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 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 1 -0.05 -0.05 -0.01 0.05 0.00 0.00 0.00 0.01 0.01 8 1 0.05 -0.05 0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 9 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 10 1 0.01 -0.16 0.11 0.00 -0.01 0.00 0.29 -0.27 -0.32 11 1 0.01 -0.16 0.11 0.00 -0.01 0.01 -0.32 -0.24 -0.28 12 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 13 1 -0.01 -0.16 -0.11 0.00 -0.01 -0.01 0.32 -0.24 0.28 14 1 -0.01 -0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 0.32 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 20 6 0.05 0.04 -0.03 0.05 -0.02 0.01 0.00 0.00 0.00 21 1 -0.35 -0.20 0.07 -0.18 0.08 -0.03 0.01 0.00 0.00 22 6 -0.05 0.04 0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 23 1 0.35 -0.20 -0.07 0.18 0.08 0.03 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9170 1590.5924 1688.6059 Red. masses -- 1.0979 1.0941 5.7208 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4807 4.9320 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 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 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 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 -0.13 8 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 -0.13 9 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 10 1 0.29 -0.26 -0.31 -0.05 0.05 0.04 -0.04 0.01 0.06 11 1 -0.32 -0.24 -0.27 0.05 0.03 0.04 0.04 0.00 0.05 12 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 13 1 -0.32 0.24 -0.27 0.05 -0.03 0.04 0.04 0.00 0.05 14 1 0.29 0.26 -0.31 -0.05 -0.05 0.04 -0.04 -0.01 0.06 15 6 -0.01 0.00 -0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 16 1 0.02 0.00 0.11 0.13 0.00 0.67 0.00 0.00 0.00 17 1 0.11 0.00 0.02 0.70 0.00 0.07 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 21 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.04 0.03 0.00 22 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 23 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.04 -0.03 0.00 52 53 54 A A A Frequencies -- 2982.3976 3066.3932 3068.2519 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0787 IR Inten -- 101.8220 16.5040 90.0613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.40 0.16 0.19 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.40 0.17 0.26 0.02 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.40 0.17 -0.26 0.02 0.01 -0.01 14 1 -0.01 0.00 -0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 15 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 16 1 0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 -0.24 17 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 18 8 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 21 1 0.00 0.01 0.01 0.00 0.03 0.07 0.00 0.04 0.10 22 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 23 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 55 56 57 A A A Frequencies -- 3073.4937 3076.0748 3087.0944 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7474 33.7044 75.0271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 4 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 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 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 8 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 9 6 0.00 0.00 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 10 1 0.06 0.02 0.03 -0.40 -0.16 -0.19 0.07 0.03 0.04 11 1 -0.06 0.03 0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 12 6 0.00 0.00 0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 13 1 0.06 0.03 -0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 14 1 -0.06 0.02 -0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.00 0.00 -0.05 0.00 0.01 -0.14 0.00 0.03 17 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 18 8 0.00 0.00 0.00 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 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 21 1 -0.01 -0.26 -0.64 0.00 0.02 0.04 0.01 0.24 0.57 22 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 23 1 0.01 -0.26 0.64 0.00 -0.02 0.04 0.01 -0.24 0.57 58 59 60 A A A Frequencies -- 3095.8752 3099.6182 3100.3881 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2336 0.1991 5.4782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 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 1 0.02 0.68 0.01 0.00 -0.03 0.00 0.02 0.61 0.01 8 1 -0.02 0.68 -0.01 0.00 -0.03 0.00 0.02 -0.61 0.01 9 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 10 1 0.08 0.03 0.04 0.43 0.18 0.22 -0.11 -0.04 -0.05 11 1 -0.05 0.02 0.03 0.37 -0.17 -0.26 0.09 -0.04 -0.06 12 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 13 1 0.05 0.02 -0.03 -0.37 -0.17 0.25 0.09 0.04 -0.06 14 1 -0.08 0.03 -0.04 -0.43 0.18 -0.22 -0.11 0.04 -0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 21 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 0.12 0.29 22 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 23 1 0.00 0.05 -0.13 0.00 0.00 0.01 0.00 -0.12 0.29 61 62 63 A A A Frequencies -- 3119.0319 3183.2194 3205.5100 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4642 8.3749 31.6060 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 0.04 0.03 0.02 -0.05 -0.04 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.52 -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 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 8 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.38 0.17 -0.26 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 897.208381528.168961667.70297 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18098 1.08217 Zero-point vibrational energy 525833.9 (Joules/Mol) 125.67732 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.25 229.64 340.47 360.26 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.31 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.70 1571.99 1607.83 1637.57 1661.91 1682.43 1713.88 1738.60 1754.23 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.28 1984.98 2006.33 2010.39 2029.45 2097.87 2191.44 2217.03 2288.50 2429.52 4291.00 4411.85 4414.52 4422.07 4425.78 4441.63 4454.27 4459.65 4460.76 4487.59 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.554 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848623D-77 -77.071285 -177.463192 Total V=0 0.112388D+16 15.050721 34.655566 Vib (Bot) 0.212666D-90 -90.672302 -208.780692 Vib (Bot) 1 0.187417D+01 0.272809 0.628166 Vib (Bot) 2 0.126677D+01 0.102697 0.236468 Vib (Bot) 3 0.829880D+00 -0.080985 -0.186474 Vib (Bot) 4 0.779315D+00 -0.108287 -0.249341 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640128 Vib (Bot) 6 0.497323D+00 -0.303361 -0.698515 Vib (Bot) 7 0.449534D+00 -0.347238 -0.799544 Vib (Bot) 8 0.339254D+00 -0.469474 -1.081005 Vib (Bot) 9 0.259570D+00 -0.585746 -1.348730 Vib (V=0) 0.281646D+02 1.449704 3.338066 Vib (V=0) 1 0.243972D+01 0.387340 0.891883 Vib (V=0) 2 0.186187D+01 0.269950 0.621583 Vib (V=0) 3 0.146887D+01 0.166982 0.384491 Vib (V=0) 4 0.142592D+01 0.154096 0.354818 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120522D+01 0.081065 0.186659 Vib (V=0) 7 0.117237D+01 0.069064 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099148 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541300D+06 5.733438 13.201729 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069829 -0.000046048 0.000038307 2 6 -0.000069832 0.000046034 0.000038290 3 6 0.000071826 -0.000033108 -0.000026591 4 6 0.000071671 0.000032973 -0.000026829 5 1 -0.000000660 -0.000008651 -0.000004451 6 1 -0.000000676 0.000008640 -0.000004468 7 1 -0.000000319 -0.000013167 0.000003699 8 1 -0.000000283 0.000013177 0.000003768 9 6 0.000002417 0.000059481 0.000021775 10 1 0.000042955 -0.000008609 -0.000009855 11 1 -0.000010201 -0.000010856 0.000020267 12 6 0.000002502 -0.000059476 0.000021525 13 1 -0.000010234 0.000010884 0.000020330 14 1 0.000042934 0.000008651 -0.000009762 15 6 -0.000225329 0.000000219 0.000207052 16 1 0.000093751 0.000000097 -0.000026453 17 1 0.000059598 -0.000000116 -0.000115616 18 8 0.000072878 0.000088863 -0.000083996 19 8 0.000073070 -0.000089267 -0.000083471 20 6 -0.000053921 0.000089323 -0.000019074 21 1 -0.000019253 -0.000013502 0.000027476 22 6 -0.000053697 -0.000089192 -0.000019321 23 1 -0.000019368 0.000013649 0.000027398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225329 RMS 0.000057784 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109269 RMS 0.000024737 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 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09558 0.09872 0.10192 Eigenvalues --- 0.10742 0.11117 0.11252 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26824 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 71.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053097 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R2 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R5 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R6 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R7 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93675 0.00003 0.00000 0.00011 0.00011 2.93687 R11 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R12 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R13 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R14 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R15 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R16 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R17 2.07300 -0.00009 0.00000 -0.00037 -0.00037 2.07262 R18 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R19 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R20 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R21 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R22 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R23 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R24 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R25 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A3 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A4 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A5 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A6 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A7 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A8 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A9 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A10 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A11 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A12 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A13 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A14 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A15 1.85621 0.00000 0.00000 -0.00011 -0.00011 1.85611 A16 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A17 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A18 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A19 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A20 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A21 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A22 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A23 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A24 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A25 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A26 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A27 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A28 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A29 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A30 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A31 1.90873 0.00006 0.00000 0.00086 0.00086 1.90958 A32 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A33 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A34 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A35 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A36 1.89053 0.00000 0.00000 -0.00026 -0.00026 1.89027 A37 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A38 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A39 1.98785 0.00001 0.00000 0.00041 0.00041 1.98825 A40 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A41 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A42 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A43 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A44 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A45 1.98785 0.00001 0.00000 0.00040 0.00040 1.98825 A46 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A47 1.91032 0.00001 0.00000 -0.00003 -0.00003 1.91030 A48 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A49 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A50 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D3 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13291 0.00000 0.00000 0.00013 0.00013 3.13305 D6 -1.00824 -0.00001 0.00000 -0.00002 -0.00002 -1.00827 D7 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D8 -0.02378 0.00000 0.00000 0.00030 0.00030 -0.02348 D9 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11840 D10 -2.12766 0.00002 0.00000 0.00042 0.00042 -2.12724 D11 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D12 1.00824 0.00001 0.00000 0.00002 0.00002 1.00827 D13 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D14 0.02378 0.00000 0.00000 -0.00030 -0.00030 0.02348 D15 -2.11824 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D16 2.12767 -0.00002 0.00000 -0.00042 -0.00042 2.12724 D17 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D18 1.16424 0.00000 0.00000 0.00014 0.00014 1.16438 D19 -3.08730 -0.00001 0.00000 -0.00024 -0.00024 -3.08754 D20 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D21 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D22 1.03275 0.00000 0.00000 -0.00018 -0.00018 1.03256 D23 1.05257 0.00001 0.00000 -0.00001 -0.00001 1.05257 D24 -3.11003 0.00001 0.00000 0.00015 0.00015 -3.10988 D25 -1.07839 -0.00001 0.00000 -0.00023 -0.00023 -1.07862 D26 3.01929 0.00002 0.00000 0.00030 0.00030 3.01958 D27 -1.17198 0.00001 0.00000 0.00031 0.00031 -1.17167 D28 0.97519 0.00000 0.00000 0.00015 0.00015 0.97534 D29 -1.12870 0.00001 0.00000 0.00024 0.00024 -1.12847 D30 0.96322 0.00000 0.00000 0.00025 0.00025 0.96346 D31 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D32 0.99111 0.00002 0.00000 0.00024 0.00024 0.99134 D33 3.08302 0.00001 0.00000 0.00025 0.00025 3.08327 D34 -1.05299 0.00001 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.00001932,0.00001937,-0.00001365,-0.00002740\\\@ A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 36 minutes 36.5 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Mon Feb 6 18:51:55 2017.