Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10025757/Gau-10380.inp" -scrdir="/home/scan-user-1/run/10025757/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10381. 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.3566690.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 0.32967 -0.31868 0. C 0.32968 -1.66005 -0.00004 C 0.45327 -2.2917 -1.37082 C 0.45324 0.31306 -1.37073 H 0.25151 0.32019 0.86499 H 0.25153 -2.29898 0.86491 H 0.43629 -3.39777 -1.32519 H 0.43622 1.41912 -1.32504 C 1.76962 -0.21602 -2.00605 H 1.88595 0.17615 -3.03011 H 2.63097 0.16655 -1.43025 C 1.76963 -1.76255 -2.00611 H 2.63099 -2.14517 -1.43039 H 1.88592 -2.15463 -3.03022 C -2.59648 -0.98932 -1.13492 H -2.37882 -0.98931 -0.05765 H -3.65919 -0.98933 -1.41189 O -1.9931 -2.14146 -1.75285 O -1.99313 0.16282 -1.75288 C -0.69837 -1.76865 -2.27235 H -0.67554 -2.22303 -3.28055 C -0.69837 -0.20996 -2.27232 H -0.67549 0.24446 -3.2805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 estimate D2E/DX2 ! ! R2 R(1,4) 1.5144 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5144 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) 1.5545 estimate D2E/DX2 ! ! R8 R(3,20) 1.5533 estimate D2E/DX2 ! ! R9 R(4,8) 1.1071 estimate D2E/DX2 ! ! R10 R(4,9) 1.5545 estimate D2E/DX2 ! ! R11 R(4,22) 1.5533 estimate D2E/DX2 ! ! R12 R(9,10) 1.1027 estimate D2E/DX2 ! ! R13 R(9,11) 1.1045 estimate D2E/DX2 ! ! R14 R(9,12) 1.5465 estimate D2E/DX2 ! ! R15 R(12,13) 1.1045 estimate D2E/DX2 ! ! R16 R(12,14) 1.1027 estimate D2E/DX2 ! ! R17 R(15,16) 1.099 estimate D2E/DX2 ! ! R18 R(15,17) 1.0982 estimate D2E/DX2 ! ! R19 R(15,18) 1.4399 estimate D2E/DX2 ! ! R20 R(15,19) 1.4399 estimate D2E/DX2 ! ! R21 R(18,20) 1.444 estimate D2E/DX2 ! ! R22 R(19,22) 1.444 estimate D2E/DX2 ! ! R23 R(20,21) 1.1061 estimate D2E/DX2 ! ! R24 R(20,22) 1.5587 estimate D2E/DX2 ! ! R25 R(22,23) 1.1061 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6539 estimate D2E/DX2 ! ! A2 A(2,1,5) 126.3396 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.0065 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.654 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.3395 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.0064 estimate D2E/DX2 ! ! A7 A(2,3,7) 112.2193 estimate D2E/DX2 ! ! A8 A(2,3,12) 107.2814 estimate D2E/DX2 ! ! A9 A(2,3,20) 108.9302 estimate D2E/DX2 ! ! A10 A(7,3,12) 111.7097 estimate D2E/DX2 ! ! A11 A(7,3,20) 110.4239 estimate D2E/DX2 ! ! A12 A(12,3,20) 106.0227 estimate D2E/DX2 ! ! A13 A(1,4,8) 112.219 estimate D2E/DX2 ! ! A14 A(1,4,9) 107.2806 estimate D2E/DX2 ! ! A15 A(1,4,22) 108.9311 estimate D2E/DX2 ! ! A16 A(8,4,9) 111.7102 estimate D2E/DX2 ! ! A17 A(8,4,22) 110.4236 estimate D2E/DX2 ! ! A18 A(9,4,22) 106.0226 estimate D2E/DX2 ! ! A19 A(4,9,10) 110.3546 estimate D2E/DX2 ! ! A20 A(4,9,11) 109.2362 estimate D2E/DX2 ! ! A21 A(4,9,12) 109.8999 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.1816 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.8299 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.2679 estimate D2E/DX2 ! ! A25 A(3,12,9) 109.9002 estimate D2E/DX2 ! ! A26 A(3,12,13) 109.2365 estimate D2E/DX2 ! ! A27 A(3,12,14) 110.354 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.2681 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.8296 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.1817 estimate D2E/DX2 ! ! A31 A(16,15,17) 116.0309 estimate D2E/DX2 ! ! A32 A(16,15,18) 109.7346 estimate D2E/DX2 ! ! A33 A(16,15,19) 109.7355 estimate D2E/DX2 ! ! A34 A(17,15,18) 107.2926 estimate D2E/DX2 ! ! A35 A(17,15,19) 107.2922 estimate D2E/DX2 ! ! A36 A(18,15,19) 106.2883 estimate D2E/DX2 ! ! A37 A(15,18,20) 108.8768 estimate D2E/DX2 ! ! A38 A(15,19,22) 108.8767 estimate D2E/DX2 ! ! A39 A(3,20,18) 111.6559 estimate D2E/DX2 ! ! A40 A(3,20,21) 112.0496 estimate D2E/DX2 ! ! A41 A(3,20,22) 109.678 estimate D2E/DX2 ! ! A42 A(18,20,21) 103.9083 estimate D2E/DX2 ! ! A43 A(18,20,22) 104.9612 estimate D2E/DX2 ! ! A44 A(21,20,22) 114.2559 estimate D2E/DX2 ! ! A45 A(4,22,19) 111.6572 estimate D2E/DX2 ! ! A46 A(4,22,20) 109.6781 estimate D2E/DX2 ! ! A47 A(4,22,23) 112.0487 estimate D2E/DX2 ! ! A48 A(19,22,20) 104.9609 estimate D2E/DX2 ! ! A49 A(19,22,23) 103.908 estimate D2E/DX2 ! ! A50 A(20,22,23) 114.2562 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0003 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -179.9886 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 179.9886 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -0.0003 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 179.2822 estimate D2E/DX2 ! ! D6 D(2,1,4,9) -57.6557 estimate D2E/DX2 ! ! D7 D(2,1,4,22) 56.6934 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.707 estimate D2E/DX2 ! ! D9 D(5,1,4,9) 122.3551 estimate D2E/DX2 ! ! D10 D(5,1,4,22) -123.2958 estimate D2E/DX2 ! ! D11 D(1,2,3,7) -179.2832 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 57.6547 estimate D2E/DX2 ! ! D13 D(1,2,3,20) -56.6945 estimate D2E/DX2 ! ! D14 D(6,2,3,7) 0.7066 estimate D2E/DX2 ! ! D15 D(6,2,3,12) -122.3556 estimate D2E/DX2 ! ! D16 D(6,2,3,20) 123.2953 estimate D2E/DX2 ! ! D17 D(2,3,12,9) -54.7438 estimate D2E/DX2 ! ! D18 D(2,3,12,13) 66.3552 estimate D2E/DX2 ! ! D19 D(2,3,12,14) -177.2677 estimate D2E/DX2 ! ! D20 D(7,3,12,9) -178.1198 estimate D2E/DX2 ! ! D21 D(7,3,12,13) -57.0208 estimate D2E/DX2 ! ! D22 D(7,3,12,14) 59.3563 estimate D2E/DX2 ! ! D23 D(20,3,12,9) 61.5407 estimate D2E/DX2 ! ! D24 D(20,3,12,13) -177.3603 estimate D2E/DX2 ! ! D25 D(20,3,12,14) -60.9833 estimate D2E/DX2 ! ! D26 D(2,3,20,18) -62.1386 estimate D2E/DX2 ! ! D27 D(2,3,20,21) -178.2331 estimate D2E/DX2 ! ! D28 D(2,3,20,22) 53.7736 estimate D2E/DX2 ! ! D29 D(7,3,20,18) 61.5241 estimate D2E/DX2 ! ! D30 D(7,3,20,21) -54.5705 estimate D2E/DX2 ! ! D31 D(7,3,20,22) 177.4363 estimate D2E/DX2 ! ! D32 D(12,3,20,18) -177.304 estimate D2E/DX2 ! ! D33 D(12,3,20,21) 66.6014 estimate D2E/DX2 ! ! D34 D(12,3,20,22) -61.3918 estimate D2E/DX2 ! ! D35 D(1,4,9,10) 177.2707 estimate D2E/DX2 ! ! D36 D(1,4,9,11) -66.3522 estimate D2E/DX2 ! ! D37 D(1,4,9,12) 54.7461 estimate D2E/DX2 ! ! D38 D(8,4,9,10) -59.3538 estimate D2E/DX2 ! ! D39 D(8,4,9,11) 57.0233 estimate D2E/DX2 ! ! D40 D(8,4,9,12) 178.1217 estimate D2E/DX2 ! ! D41 D(22,4,9,10) 60.9856 estimate D2E/DX2 ! ! D42 D(22,4,9,11) 177.3626 estimate D2E/DX2 ! ! D43 D(22,4,9,12) -61.539 estimate D2E/DX2 ! ! D44 D(1,4,22,19) 62.1415 estimate D2E/DX2 ! ! D45 D(1,4,22,20) -53.7711 estimate D2E/DX2 ! ! D46 D(1,4,22,23) 178.2359 estimate D2E/DX2 ! ! D47 D(8,4,22,19) -61.5212 estimate D2E/DX2 ! ! D48 D(8,4,22,20) -177.4339 estimate D2E/DX2 ! ! D49 D(8,4,22,23) 54.5732 estimate D2E/DX2 ! ! D50 D(9,4,22,19) 177.3066 estimate D2E/DX2 ! ! D51 D(9,4,22,20) 61.3939 estimate D2E/DX2 ! ! D52 D(9,4,22,23) -66.599 estimate D2E/DX2 ! ! D53 D(4,9,12,3) -0.0015 estimate D2E/DX2 ! ! D54 D(4,9,12,13) -120.4788 estimate D2E/DX2 ! ! D55 D(4,9,12,14) 122.2408 estimate D2E/DX2 ! ! D56 D(10,9,12,3) -122.2444 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 117.2783 estimate D2E/DX2 ! ! D58 D(10,9,12,14) -0.0022 estimate D2E/DX2 ! ! D59 D(11,9,12,3) 120.4752 estimate D2E/DX2 ! ! D60 D(11,9,12,13) -0.0021 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -117.2826 estimate D2E/DX2 ! ! D62 D(16,15,18,20) -94.238 estimate D2E/DX2 ! ! D63 D(17,15,18,20) 138.8926 estimate D2E/DX2 ! ! D64 D(19,15,18,20) 24.3542 estimate D2E/DX2 ! ! D65 D(16,15,19,22) 94.2352 estimate D2E/DX2 ! ! D66 D(17,15,19,22) -138.895 estimate D2E/DX2 ! ! D67 D(18,15,19,22) -24.3563 estimate D2E/DX2 ! ! D68 D(15,18,20,3) 103.9264 estimate D2E/DX2 ! ! D69 D(15,18,20,21) -135.1135 estimate D2E/DX2 ! ! D70 D(15,18,20,22) -14.8323 estimate D2E/DX2 ! ! D71 D(15,19,22,4) -103.9218 estimate D2E/DX2 ! ! D72 D(15,19,22,20) 14.8374 estimate D2E/DX2 ! ! D73 D(15,19,22,23) 135.1186 estimate D2E/DX2 ! ! D74 D(3,20,22,4) -0.0017 estimate D2E/DX2 ! ! D75 D(3,20,22,19) -120.0849 estimate D2E/DX2 ! ! D76 D(3,20,22,23) 126.7554 estimate D2E/DX2 ! ! D77 D(18,20,22,4) 120.0801 estimate D2E/DX2 ! ! D78 D(18,20,22,19) -0.0031 estimate D2E/DX2 ! ! D79 D(18,20,22,23) -113.1628 estimate D2E/DX2 ! ! D80 D(21,20,22,4) -126.7597 estimate D2E/DX2 ! ! D81 D(21,20,22,19) 113.1571 estimate D2E/DX2 ! ! D82 D(21,20,22,23) -0.0026 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 0.329670 -0.318681 0.000000 2 6 0 0.329680 -1.660050 -0.000043 3 6 0 0.453268 -2.291701 -1.370817 4 6 0 0.453241 0.313057 -1.370734 5 1 0 0.251508 0.320188 0.864992 6 1 0 0.251532 -2.298975 0.864909 7 1 0 0.436285 -3.397766 -1.325194 8 1 0 0.436224 1.419119 -1.325039 9 6 0 1.769622 -0.216023 -2.006047 10 1 0 1.885953 0.176151 -3.030110 11 1 0 2.630966 0.166547 -1.430253 12 6 0 1.769626 -1.762553 -2.006115 13 1 0 2.630992 -2.145173 -1.430388 14 1 0 1.885920 -2.154631 -3.030220 15 6 0 -2.596482 -0.989319 -1.134916 16 1 0 -2.378825 -0.989314 -0.057650 17 1 0 -3.659186 -0.989331 -1.411894 18 8 0 -1.993101 -2.141456 -1.752850 19 8 0 -1.993129 0.162817 -1.752876 20 6 0 -0.698366 -1.768650 -2.272352 21 1 0 -0.675536 -2.223030 -3.280552 22 6 0 -0.698366 -0.209961 -2.272322 23 1 0 -0.675490 0.244462 -3.280502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341369 0.000000 3 C 2.405665 1.514357 0.000000 4 C 1.514356 2.405663 2.604758 0.000000 5 H 1.078181 2.162346 3.444055 2.244820 0.000000 6 H 2.162345 1.078181 2.244821 3.444052 2.619163 7 H 3.353844 2.187932 1.107136 3.711141 4.319055 8 H 2.187928 3.353841 3.711141 1.107136 2.457235 9 C 2.471482 2.860542 2.538650 1.554480 3.291665 10 H 3.442157 3.869745 3.300929 2.196574 4.226580 11 H 2.752641 3.267702 3.284644 2.183459 3.309619 12 C 2.860548 2.471493 1.554477 2.538648 3.858205 13 H 3.267746 2.752684 2.183461 3.284669 4.124163 14 H 3.869736 3.442160 2.196565 3.300901 4.895785 15 C 3.209385 3.209399 3.324579 3.324546 3.718264 16 H 2.790881 2.790915 3.382509 3.382448 3.079727 17 H 4.284179 4.284185 4.313946 4.313927 4.710900 18 O 3.433694 2.949474 2.480573 3.486436 4.236869 19 O 2.949544 3.433760 3.486472 2.480591 3.452013 20 C 2.884935 2.496410 1.553257 2.544134 3.886957 21 H 3.924157 3.476945 2.219460 3.369463 4.951051 22 C 2.496423 2.884942 2.544133 1.553257 3.320551 23 H 3.476948 3.924149 3.369438 2.219449 4.248550 6 7 8 9 10 6 H 0.000000 7 H 2.457240 0.000000 8 H 4.319052 4.816885 0.000000 9 C 3.858196 3.516367 2.217073 0.000000 10 H 4.895789 4.216771 2.560069 1.102741 0.000000 11 H 4.124109 4.187122 2.529209 1.104451 1.764845 12 C 3.291677 2.217064 3.516371 1.546530 2.195603 13 H 3.309664 2.529188 4.187157 2.189740 2.915946 14 H 4.226593 2.560066 4.216746 2.195599 2.330782 15 C 3.718290 3.877435 3.877374 4.518818 5.004229 16 H 3.079790 3.915629 3.915524 4.647993 5.327491 17 H 4.710914 4.751943 4.751900 5.515703 5.892838 18 O 3.451934 2.768234 4.331551 4.234322 4.695717 19 O 4.236947 4.331595 2.768230 3.790239 4.083966 20 C 3.320536 2.199673 3.513768 2.927889 3.321920 21 H 4.248537 2.537632 4.280805 3.410460 3.518525 22 C 3.886966 3.513771 2.199668 2.482318 2.720667 23 H 4.951048 4.280782 2.537629 2.795506 2.574559 11 12 13 14 15 11 H 0.000000 12 C 2.189738 0.000000 13 H 2.311720 1.104451 0.000000 14 H 2.915966 1.102742 1.764847 0.000000 15 C 5.361853 4.518825 5.361883 5.004204 0.000000 16 H 5.321472 4.648017 5.321530 5.327493 1.099034 17 H 6.395499 5.515702 6.395518 5.892801 1.098206 18 O 5.178122 3.790228 4.635324 4.083950 1.439906 19 O 4.635338 4.234325 5.178157 4.695657 1.439905 20 C 3.941899 2.482318 3.454750 2.720640 2.346052 21 H 4.479580 2.795540 3.789762 2.574568 3.133023 22 C 3.454749 2.927865 3.941893 3.321850 2.346047 23 H 3.789742 3.410391 4.479520 3.518396 3.133044 16 17 18 19 20 16 H 0.000000 17 H 1.863679 0.000000 18 O 2.085646 2.054138 0.000000 19 O 2.085655 2.054132 2.304273 0.000000 20 C 2.887250 3.180280 1.444024 2.382610 0.000000 21 H 3.848421 3.730424 2.019036 3.124438 1.106097 22 C 2.887231 3.180284 2.382617 1.444022 1.558689 23 H 3.848419 3.730467 3.124488 2.019029 2.251557 21 22 23 21 H 0.000000 22 C 2.251554 0.000000 23 H 2.467492 1.106097 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600379 0.670638 1.469729 2 6 0 0.600389 -0.670731 1.469686 3 6 0 0.723977 -1.302382 0.098912 4 6 0 0.723950 1.302376 0.098995 5 1 0 0.522217 1.309507 2.334721 6 1 0 0.522241 -1.309656 2.334638 7 1 0 0.706994 -2.408447 0.144535 8 1 0 0.706933 2.408438 0.144690 9 6 0 2.040331 0.773296 -0.536318 10 1 0 2.156662 1.165470 -1.560381 11 1 0 2.901675 1.155866 0.039476 12 6 0 2.040335 -0.773234 -0.536386 13 1 0 2.901701 -1.155854 0.039341 14 1 0 2.156629 -1.165312 -1.560491 15 6 0 -2.325773 0.000000 0.334813 16 1 0 -2.108116 0.000005 1.412079 17 1 0 -3.388477 -0.000012 0.057835 18 8 0 -1.722392 -1.152137 -0.283121 19 8 0 -1.722420 1.152136 -0.283147 20 6 0 -0.427657 -0.779331 -0.802623 21 1 0 -0.404827 -1.233711 -1.810823 22 6 0 -0.427657 0.779358 -0.802593 23 1 0 -0.404781 1.233781 -1.810773 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270271 1.1690790 1.0616002 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.134551841142 1.267322053720 2.777385460878 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.134551841142 1.267322053720 2.777385460878 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.134551841142 1.267322053720 2.777385460878 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.134551841142 1.267322053720 2.777385460878 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.134570874091 -1.267497999422 2.777304202654 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.134570874091 -1.267497999422 2.777304202654 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.134570874091 -1.267497999422 2.777304202654 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.134570874091 -1.267497999422 2.777304202654 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.368118411297 -2.461145388484 0.186916752574 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 1.368118411297 -2.461145388484 0.186916752574 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 1.368118411297 -2.461145388484 0.186916752574 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.368118411297 -2.461145388484 0.186916752574 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.368067125205 2.461133873957 0.187073599843 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 1.368067125205 2.461133873957 0.187073599843 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 1.368067125205 2.461133873957 0.187073599843 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.368067125205 2.461133873957 0.187073599843 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.986847002518 2.474609490604 4.411983448015 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 0.986847002518 2.474609490604 4.411983448015 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.986892620889 -2.474891276781 4.411826600746 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.986892620889 -2.474891276781 4.411826600746 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.336025304267 -4.551305325372 0.273131727935 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 1.336025304267 -4.551305325372 0.273131727935 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.335909543717 4.551288138227 0.273424635485 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 1.335909543717 4.551288138227 0.273424635485 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.855666755259 1.461317704729 -1.013493978819 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 3.855666755259 1.461317704729 -1.013493978819 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 3.855666755259 1.461317704729 -1.013493978819 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.855666755259 1.461317704729 -1.013493978819 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 4.075500446353 2.202419172935 -2.948692591640 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 4.075500446353 2.202419172935 -2.948692591640 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.483370982764 2.184270318517 0.074598990140 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 5.483370982764 2.184270318517 0.074598990140 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.855674470604 -1.461200451562 -1.013622480196 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 3.855674470604 -1.461200451562 -1.013622480196 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 3.855674470604 -1.461200451562 -1.013622480196 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.855674470604 -1.461200451562 -1.013622480196 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.483420349487 -2.184247377395 0.074343877112 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 5.483420349487 -2.184247377395 0.074343877112 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 4.075438321162 -2.202120482528 -2.948900461515 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 4.075438321162 -2.202120482528 -2.948900461515 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.395073994214 -0.000000396583 0.632705037048 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 -4.395073994214 -0.000000396583 0.632705037048 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 -4.395073994214 -0.000000396583 0.632705037048 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.395073994214 -0.000000396583 0.632705037048 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -3.983761873309 0.000009074065 2.668442749317 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 -3.983761873309 0.000009074065 2.668442749317 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 -6.403293514535 -0.000023180796 0.109292472214 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 -6.403293514535 -0.000023180796 0.109292472214 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 -3.254849033882 -2.177223733112 -0.535020991151 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 -3.254849033882 -2.177223733112 -0.535020991151 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 -3.254849033882 -2.177223733112 -0.535020991151 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 -3.254849033882 -2.177223733112 -0.535020991151 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.254902179305 2.177221172288 -0.535070124030 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 -3.254902179305 2.177221172288 -0.535070124030 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 -3.254902179305 2.177221172288 -0.535070124030 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.254902179305 2.177221172288 -0.535070124030 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -0.808154506932 -1.472722361446 -1.516737496637 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 -0.808154506932 -1.472722361446 -1.516737496637 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 -0.808154506932 -1.472722361446 -1.516737496637 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -0.808154506932 -1.472722361446 -1.516737496637 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -0.765012013355 -2.331376119397 -3.421959383812 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 -0.765012013355 -2.331376119397 -3.421959383812 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 -0.808154664603 1.472772974895 -1.516680804853 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 -0.808154664603 1.472772974895 -1.516680804853 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 -0.808154664603 1.472772974895 -1.516680804853 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 -0.808154664603 1.472772974895 -1.516680804853 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.764925335554 2.331507995694 -3.421864897506 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 -0.764925335554 2.331507995694 -3.421864897506 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 673.4104263437 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= 8.88D-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) = -500.580890363 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 -- -19.14338 -19.14337 -10.27061 -10.23984 -10.23966 Alpha occ. eigenvalues -- -10.19462 -10.19459 -10.18919 -10.18900 -10.18417 Alpha occ. eigenvalues -- -10.18333 -1.06225 -0.97502 -0.86205 -0.74931 Alpha occ. eigenvalues -- -0.74901 -0.74085 -0.63565 -0.60871 -0.59303 Alpha occ. eigenvalues -- -0.59200 -0.52571 -0.49653 -0.49607 -0.47690 Alpha occ. eigenvalues -- -0.46108 -0.43036 -0.42454 -0.41246 -0.39981 Alpha occ. eigenvalues -- -0.38816 -0.38001 -0.37525 -0.34914 -0.34168 Alpha occ. eigenvalues -- -0.31704 -0.30649 -0.30442 -0.26328 -0.25404 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01466 0.07641 0.09037 0.11846 0.12090 Alpha virt. eigenvalues -- 0.13803 0.13863 0.14089 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16435 0.18111 0.18346 0.19330 0.20302 Alpha virt. eigenvalues -- 0.20976 0.22032 0.22514 0.23263 0.23916 Alpha virt. eigenvalues -- 0.25365 0.28711 0.30582 0.34320 0.40802 Alpha virt. eigenvalues -- 0.41240 0.48274 0.50693 0.52659 0.53342 Alpha virt. eigenvalues -- 0.53519 0.56054 0.56512 0.58067 0.59861 Alpha virt. eigenvalues -- 0.60458 0.61549 0.63634 0.64231 0.65559 Alpha virt. eigenvalues -- 0.68562 0.68665 0.70672 0.73099 0.74871 Alpha virt. eigenvalues -- 0.79251 0.80422 0.81912 0.82140 0.84076 Alpha virt. eigenvalues -- 0.84229 0.85030 0.85275 0.85969 0.86770 Alpha virt. eigenvalues -- 0.88535 0.89106 0.90076 0.91518 0.93340 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97220 0.98331 1.01670 Alpha virt. eigenvalues -- 1.06256 1.10894 1.11576 1.14438 1.17300 Alpha virt. eigenvalues -- 1.19062 1.21361 1.26271 1.28301 1.30351 Alpha virt. eigenvalues -- 1.39408 1.39424 1.47825 1.48992 1.50926 Alpha virt. eigenvalues -- 1.58534 1.62197 1.64340 1.68480 1.70437 Alpha virt. eigenvalues -- 1.70814 1.71075 1.74898 1.75285 1.76034 Alpha virt. eigenvalues -- 1.80426 1.82713 1.83031 1.86327 1.86754 Alpha virt. eigenvalues -- 1.92186 1.95442 1.96256 1.96583 1.98461 Alpha virt. eigenvalues -- 2.02646 2.03317 2.05965 2.06116 2.10108 Alpha virt. eigenvalues -- 2.10351 2.13537 2.20952 2.22000 2.22774 Alpha virt. eigenvalues -- 2.24037 2.27070 2.29008 2.30063 2.36064 Alpha virt. eigenvalues -- 2.39368 2.40480 2.43590 2.43872 2.46802 Alpha virt. eigenvalues -- 2.47786 2.54222 2.59416 2.61447 2.65745 Alpha virt. eigenvalues -- 2.66303 2.69376 2.69573 2.70090 2.74810 Alpha virt. eigenvalues -- 2.77603 2.84214 2.86886 2.89217 2.92703 Alpha virt. eigenvalues -- 2.97418 3.13486 4.00081 4.17331 4.18050 Alpha virt. eigenvalues -- 4.26863 4.30014 4.42966 4.43188 4.56434 Alpha virt. eigenvalues -- 4.56632 4.71904 4.98236 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14337 -10.27061 -10.23984 -10.23966 1 1 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 2 2S 0.00000 -0.00006 -0.00013 -0.00027 0.00058 3 2PX -0.00004 -0.00001 0.00006 0.00001 0.00004 4 2PY 0.00001 0.00004 0.00004 0.00007 0.00006 5 2PZ -0.00002 0.00001 0.00002 0.00016 -0.00024 6 3S -0.00012 0.00027 0.00100 -0.00004 -0.00293 7 3PX 0.00002 -0.00003 -0.00004 0.00002 0.00005 8 3PY 0.00005 -0.00008 0.00010 -0.00044 0.00226 9 3PZ 0.00000 -0.00020 -0.00053 -0.00039 0.00102 10 4XX 0.00004 -0.00002 -0.00011 -0.00009 0.00016 11 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 12 4ZZ 0.00003 -0.00001 -0.00002 -0.00008 0.00015 13 4XY -0.00002 0.00000 -0.00001 0.00007 -0.00009 14 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 15 4YZ 0.00000 0.00000 -0.00003 -0.00003 -0.00008 16 2 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 17 2S -0.00003 -0.00006 -0.00013 -0.00027 -0.00058 18 2PX 0.00003 -0.00003 0.00006 0.00001 -0.00004 19 2PY 0.00000 -0.00004 -0.00004 -0.00007 0.00006 20 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 21 3S 0.00022 0.00020 0.00100 -0.00005 0.00293 22 3PX -0.00004 -0.00002 -0.00004 0.00002 -0.00005 23 3PY 0.00008 0.00005 -0.00010 0.00043 0.00226 24 3PZ -0.00008 -0.00018 -0.00053 -0.00039 -0.00102 25 4XX -0.00005 0.00000 -0.00011 -0.00009 -0.00016 26 4YY -0.00004 0.00001 -0.00005 -0.00009 -0.00020 27 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 28 4XY -0.00002 0.00001 0.00001 -0.00006 -0.00009 29 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 30 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 31 3 C 1S -0.00001 0.00001 0.00005 0.00134 0.00132 32 2S -0.00004 0.00008 0.00020 -0.00024 -0.00047 33 2PX 0.00004 -0.00006 0.00003 0.00007 -0.00021 34 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 35 2PZ -0.00001 0.00001 0.00000 -0.00001 -0.00030 36 3S -0.00014 -0.00001 -0.00135 0.00342 0.00608 37 3PX -0.00015 0.00037 0.00021 -0.00180 -0.00276 38 3PY -0.00001 -0.00016 -0.00074 0.00048 0.00163 39 3PZ 0.00003 -0.00026 -0.00046 -0.00055 -0.00020 40 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 41 4YY -0.00003 0.00002 0.00002 -0.00012 -0.00021 42 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 43 4XY -0.00001 0.00003 0.00003 -0.00002 -0.00008 44 4XZ 0.00002 -0.00001 0.00003 -0.00006 -0.00006 45 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 46 4 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 47 2S 0.00007 0.00005 0.00020 -0.00024 0.00047 48 2PX -0.00006 -0.00004 0.00003 0.00007 0.00021 49 2PY -0.00002 0.00000 -0.00003 0.00004 -0.00002 50 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 51 3S 0.00013 -0.00006 -0.00135 0.00344 -0.00607 52 3PX 0.00028 0.00028 0.00021 -0.00181 0.00276 53 3PY 0.00006 0.00015 0.00075 -0.00049 0.00163 54 3PZ -0.00013 -0.00023 -0.00046 -0.00055 0.00019 55 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 56 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 57 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 58 4XY -0.00002 -0.00002 -0.00003 0.00002 -0.00008 59 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 60 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 61 5 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 62 2S 0.00003 0.00008 0.00000 0.00027 -0.00062 63 6 H 1S 0.00001 0.00000 0.00001 0.00009 0.00009 64 2S 0.00001 0.00009 0.00000 0.00027 0.00062 65 7 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 66 2S 0.00002 -0.00006 -0.00021 0.00004 0.00002 67 8 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 68 2S -0.00004 -0.00005 -0.00021 0.00005 -0.00002 69 9 C 1S 0.00003 0.00002 -0.00001 -0.00007 0.00007 70 2S 0.00012 0.00007 -0.00005 -0.00016 0.00019 71 2PX -0.00004 -0.00002 -0.00001 0.00010 -0.00014 72 2PY 0.00000 -0.00002 0.00002 0.00002 0.00004 73 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 74 3S -0.00074 -0.00034 0.00020 0.00045 -0.00042 75 3PX 0.00047 0.00017 -0.00024 -0.00041 0.00083 76 3PY 0.00006 -0.00009 -0.00011 0.00009 -0.00040 77 3PZ 0.00012 -0.00001 -0.00002 -0.00040 0.00080 78 4XX 0.00001 0.00001 0.00003 0.00001 0.00000 79 4YY 0.00004 0.00003 -0.00002 -0.00005 0.00008 80 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 81 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00003 82 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00005 83 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 84 10 H 1S 0.00007 0.00002 -0.00003 -0.00005 0.00010 85 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 86 11 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 87 2S -0.00014 -0.00003 0.00009 0.00041 -0.00059 88 12 C 1S -0.00002 0.00003 -0.00001 -0.00007 -0.00007 89 2S -0.00009 0.00012 -0.00005 -0.00016 -0.00019 90 2PX 0.00002 -0.00003 -0.00001 0.00010 0.00014 91 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 92 2PZ 0.00001 -0.00001 0.00004 0.00008 0.00002 93 3S 0.00055 -0.00060 0.00020 0.00045 0.00042 94 3PX -0.00037 0.00034 -0.00024 -0.00040 -0.00083 95 3PY 0.00009 0.00006 0.00011 -0.00009 -0.00040 96 3PZ -0.00011 0.00004 -0.00002 -0.00039 -0.00080 97 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 98 4YY -0.00002 0.00004 -0.00002 -0.00005 -0.00008 99 4ZZ -0.00002 0.00005 -0.00001 -0.00005 -0.00008 100 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00003 101 4XZ -0.00001 0.00001 -0.00002 0.00004 0.00005 102 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 103 13 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 104 2S 0.00012 -0.00008 0.00009 0.00041 0.00059 105 14 H 1S -0.00005 0.00005 -0.00003 -0.00005 -0.00010 106 2S -0.00003 0.00004 0.00000 -0.00036 -0.00049 107 15 C 1S 0.00001 0.00003 0.99307 0.00008 0.00000 108 2S 0.00007 0.00033 0.04861 -0.00070 0.00000 109 2PX 0.00003 0.00017 0.00070 -0.00006 0.00000 110 2PY 0.00040 -0.00008 0.00000 0.00000 0.00018 111 2PZ -0.00004 -0.00021 -0.00055 -0.00008 0.00000 112 3S -0.00058 -0.00288 -0.01441 0.00287 0.00000 113 3PX -0.00011 -0.00056 -0.00115 0.00176 0.00000 114 3PY -0.00108 0.00022 0.00000 0.00000 0.00002 115 3PZ 0.00015 0.00077 0.00023 -0.00023 0.00000 116 4XX 0.00002 0.00012 -0.00870 0.00004 0.00000 117 4YY 0.00008 0.00040 -0.00876 -0.00007 0.00000 118 4ZZ 0.00003 0.00013 -0.00873 -0.00012 0.00000 119 4XY 0.00014 -0.00003 0.00000 0.00000 0.00001 120 4XZ -0.00002 -0.00009 0.00003 -0.00019 0.00000 121 4YZ -0.00018 0.00004 0.00000 0.00000 0.00002 122 16 H 1S 0.00003 0.00015 -0.00003 -0.00020 0.00000 123 2S -0.00001 -0.00004 0.00288 -0.00057 0.00000 124 17 H 1S 0.00003 0.00017 -0.00020 0.00000 0.00000 125 2S 0.00002 0.00011 0.00232 0.00038 0.00000 126 18 O 1S -0.55013 0.82634 -0.00010 -0.00007 -0.00018 127 2S -0.01421 0.02142 -0.00015 -0.00012 -0.00066 128 2PX -0.00019 0.00028 0.00009 -0.00008 -0.00006 129 2PY -0.00045 0.00064 -0.00002 0.00000 -0.00002 130 2PZ -0.00005 0.00010 -0.00005 0.00006 -0.00001 131 3S -0.00729 0.01091 0.00201 0.00122 0.00549 132 3PX -0.00032 0.00025 -0.00064 0.00060 0.00151 133 3PY -0.00013 0.00043 0.00003 -0.00034 0.00063 134 3PZ 0.00006 -0.00008 0.00033 -0.00035 -0.00001 135 4XX 0.00457 -0.00684 -0.00025 -0.00036 -0.00056 136 4YY 0.00454 -0.00691 -0.00052 -0.00004 -0.00048 137 4ZZ 0.00455 -0.00682 -0.00010 -0.00017 -0.00041 138 4XY -0.00001 0.00000 0.00015 -0.00008 -0.00009 139 4XZ 0.00001 0.00004 0.00016 0.00020 0.00026 140 4YZ 0.00002 -0.00002 -0.00023 0.00000 0.00009 141 19 O 1S 0.82634 0.55013 -0.00010 -0.00007 0.00018 142 2S 0.02137 0.01428 -0.00015 -0.00012 0.00066 143 2PX 0.00028 0.00019 0.00009 -0.00008 0.00006 144 2PY -0.00066 -0.00042 0.00002 0.00000 -0.00002 145 2PZ 0.00009 0.00007 -0.00005 0.00006 0.00001 146 3S 0.01094 0.00726 0.00201 0.00123 -0.00548 147 3PX 0.00039 0.00011 -0.00064 0.00061 -0.00151 148 3PY -0.00029 -0.00035 -0.00003 0.00034 0.00063 149 3PZ -0.00009 -0.00005 0.00033 -0.00035 0.00001 150 4XX -0.00685 -0.00454 -0.00025 -0.00036 0.00055 151 4YY -0.00686 -0.00463 -0.00052 -0.00004 0.00048 152 4ZZ -0.00683 -0.00454 -0.00010 -0.00017 0.00041 153 4XY -0.00001 0.00001 -0.00015 0.00008 -0.00009 154 4XZ 0.00001 0.00004 0.00016 0.00020 -0.00026 155 4YZ 0.00003 0.00001 0.00023 0.00000 0.00009 156 20 C 1S -0.00001 0.00000 -0.00021 0.70130 0.70352 157 2S -0.00006 0.00015 -0.00042 0.03501 0.03649 158 2PX 0.00020 -0.00024 0.00001 -0.00037 -0.00025 159 2PY 0.00007 -0.00011 -0.00015 0.00010 -0.00003 160 2PZ -0.00008 0.00008 -0.00003 0.00039 0.00046 161 3S 0.00129 -0.00140 0.00127 -0.01061 -0.02559 162 3PX -0.00115 0.00096 -0.00063 -0.00022 0.00000 163 3PY -0.00019 0.00043 0.00049 0.00073 -0.00485 164 3PZ 0.00037 -0.00013 0.00088 -0.00158 -0.00471 165 4XX -0.00017 0.00017 0.00008 -0.00612 -0.00586 166 4YY -0.00009 0.00003 -0.00008 -0.00638 -0.00578 167 4ZZ -0.00004 0.00004 -0.00008 -0.00606 -0.00570 168 4XY -0.00005 0.00009 -0.00004 0.00005 -0.00001 169 4XZ 0.00005 -0.00006 -0.00013 -0.00006 -0.00004 170 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00001 171 21 H 1S -0.00006 0.00010 0.00005 -0.00020 0.00013 172 2S 0.00002 0.00010 0.00024 0.00150 0.00097 173 22 C 1S 0.00001 -0.00001 -0.00021 0.70317 -0.70166 174 2S 0.00011 0.00012 -0.00042 0.03511 -0.03639 175 2PX -0.00028 -0.00015 0.00001 -0.00037 0.00025 176 2PY 0.00011 0.00007 0.00015 -0.00010 -0.00003 177 2PZ 0.00011 0.00004 -0.00003 0.00039 -0.00046 178 3S -0.00173 -0.00079 0.00127 -0.01067 0.02556 179 3PX 0.00143 0.00044 -0.00063 -0.00022 -0.00001 180 3PY -0.00034 -0.00032 -0.00049 -0.00072 -0.00485 181 3PZ -0.00039 0.00002 0.00088 -0.00159 0.00470 182 4XX 0.00022 0.00009 0.00008 -0.00614 0.00584 183 4YY 0.00010 -0.00001 -0.00008 -0.00640 0.00576 184 4ZZ 0.00005 0.00002 -0.00008 -0.00608 0.00568 185 4XY -0.00008 -0.00006 0.00004 -0.00005 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0.00017 -0.00004 -0.00003 0.00014 16 2 C 1S -0.00783 0.00824 -0.00114 -0.00093 0.70195 17 2S -0.00022 0.00019 -0.00037 -0.00049 0.03498 18 2PX -0.00004 0.00003 -0.00005 0.00000 -0.00008 19 2PY -0.00007 0.00000 -0.00009 0.00004 -0.00011 20 2PZ 0.00024 0.00001 0.00011 0.00014 -0.00031 21 3S -0.01080 0.00324 0.00053 0.00294 -0.00753 22 3PX -0.00054 0.00005 0.00013 0.00025 0.00015 23 3PY -0.00116 -0.00056 0.00034 0.00151 0.00036 24 3PZ 0.00627 -0.00147 -0.00060 -0.00138 0.00132 25 4XX 0.00012 -0.00022 -0.00009 -0.00009 -0.00664 26 4YY 0.00011 -0.00011 -0.00008 -0.00013 -0.00652 27 4ZZ 0.00008 -0.00020 -0.00007 -0.00007 -0.00655 28 4XY -0.00002 0.00003 0.00004 0.00005 0.00001 29 4XZ 0.00002 0.00000 -0.00008 -0.00008 -0.00004 30 4YZ 0.00011 -0.00017 0.00004 -0.00003 -0.00014 31 3 C 1S -0.70105 0.70361 -0.01226 -0.01206 -0.00836 32 2S -0.03787 0.03558 -0.00074 -0.00073 -0.00038 33 2PX -0.00011 0.00001 -0.00008 0.00011 0.00003 34 2PY -0.00083 0.00023 -0.00002 0.00002 0.00002 35 2PZ 0.00004 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0.000435 -0.000393 -0.000393 -0.000003 -0.000003 18 O -0.001085 0.005852 -0.050863 0.000026 -0.000030 0.000197 19 O 0.005851 -0.001085 0.000026 -0.050860 0.000197 -0.000030 20 C -0.027352 -0.026576 0.340660 -0.047067 0.000100 0.002318 21 H 0.000678 0.005473 -0.057030 0.002811 0.000017 -0.000168 22 C -0.026575 -0.027352 -0.047066 0.340658 0.002318 0.000100 23 H 0.005473 0.000678 0.002811 -0.057031 -0.000168 0.000017 7 8 9 10 11 12 1 C 0.005950 -0.036214 -0.031763 0.005332 -0.004830 -0.031477 2 C -0.036213 0.005950 -0.031478 0.000989 0.002185 -0.031762 3 C 0.369029 0.000119 -0.043309 0.001162 0.001584 0.324318 4 C 0.000119 0.369029 0.324316 -0.035457 -0.025617 -0.043309 5 H -0.000128 -0.005898 0.003128 -0.000189 0.000596 -0.000074 6 H -0.005898 -0.000128 -0.000074 0.000019 -0.000019 0.003128 7 H 0.605002 0.000002 0.005142 -0.000145 -0.000131 -0.035481 8 H 0.000002 0.605002 -0.035480 -0.001911 -0.002446 0.005142 9 C 0.005142 -0.035480 5.119569 0.360641 0.365774 0.350663 10 H -0.000145 -0.001911 0.360641 0.608073 -0.037342 -0.033265 11 H -0.000131 -0.002446 0.365774 -0.037342 0.590341 -0.031501 12 C -0.035481 0.005142 0.350663 -0.033265 -0.031501 5.119567 13 H -0.002447 -0.000131 -0.031501 0.004491 -0.010915 0.365774 14 H -0.001910 -0.000145 -0.033266 -0.008949 0.004491 0.360641 15 C -0.000357 -0.000357 -0.000067 -0.000004 0.000002 -0.000067 16 H 0.000105 0.000105 -0.000109 -0.000003 0.000002 -0.000109 17 H -0.000002 -0.000002 0.000013 0.000000 0.000000 0.000013 18 O 0.000562 -0.000059 0.000216 0.000001 0.000001 0.002987 19 O -0.000059 0.000563 0.002987 0.000057 -0.000063 0.000216 20 C -0.035643 0.005010 -0.015263 0.001407 0.000212 -0.036239 21 H -0.003874 -0.000145 0.000281 -0.000350 0.000020 0.000330 22 C 0.005010 -0.035644 -0.036238 -0.004649 0.003857 -0.015264 23 H -0.000145 -0.003873 0.000330 0.005100 -0.000217 0.000281 13 14 15 16 17 18 1 C 0.002185 0.000989 -0.000435 0.001989 0.000435 -0.001085 2 C -0.004830 0.005332 -0.000436 0.001987 0.000435 0.005852 3 C -0.025616 -0.035458 -0.000427 0.002873 -0.000393 -0.050863 4 C 0.001585 0.001162 -0.000428 0.002873 -0.000393 0.000026 5 H -0.000019 0.000019 -0.000156 0.000418 -0.000003 -0.000030 6 H 0.000595 -0.000189 -0.000156 0.000418 -0.000003 0.000197 7 H -0.002447 -0.001910 -0.000357 0.000105 -0.000002 0.000562 8 H -0.000131 -0.000145 -0.000357 0.000105 -0.000002 -0.000059 9 C -0.031501 -0.033266 -0.000067 -0.000109 0.000013 0.000216 10 H 0.004491 -0.008949 -0.000004 -0.000003 0.000000 0.000001 11 H -0.010915 0.004491 0.000002 0.000002 0.000000 0.000001 12 C 0.365774 0.360641 -0.000067 -0.000109 0.000013 0.002987 13 H 0.590340 -0.037342 0.000002 0.000002 0.000000 -0.000063 14 H -0.037342 0.608074 -0.000004 -0.000003 0.000000 0.000057 15 C 0.000002 -0.000004 4.664853 0.353348 0.363679 0.254599 16 H 0.000002 -0.000003 0.353348 0.656799 -0.058055 -0.049109 17 H 0.000000 0.000000 0.363679 -0.058055 0.608342 -0.033407 18 O -0.000063 0.000057 0.254599 -0.049109 -0.033407 8.276416 19 O 0.000001 0.000001 0.254602 -0.049107 -0.033407 -0.048502 20 C 0.003857 -0.004649 -0.054750 0.000789 0.003495 0.239101 21 H -0.000217 0.005100 0.006333 -0.000474 0.000140 -0.042973 22 C 0.000212 0.001407 -0.054749 0.000788 0.003496 -0.036094 23 H 0.000020 -0.000351 0.006333 -0.000474 0.000140 0.002221 19 20 21 22 23 1 C 0.005851 -0.027352 0.000678 -0.026575 0.005473 2 C -0.001085 -0.026576 0.005473 -0.027352 0.000678 3 C 0.000026 0.340660 -0.057030 -0.047066 0.002811 4 C -0.050860 -0.047067 0.002811 0.340658 -0.057031 5 H 0.000197 0.000100 0.000017 0.002318 -0.000168 6 H -0.000030 0.002318 -0.000168 0.000100 0.000017 7 H -0.000059 -0.035643 -0.003874 0.005010 -0.000145 8 H 0.000563 0.005010 -0.000145 -0.035644 -0.003873 9 C 0.002987 -0.015263 0.000281 -0.036238 0.000330 10 H 0.000057 0.001407 -0.000350 -0.004649 0.005100 11 H -0.000063 0.000212 0.000020 0.003857 -0.000217 12 C 0.000216 -0.036239 0.000330 -0.015264 0.000281 13 H 0.000001 0.003857 -0.000217 0.000212 0.000020 14 H 0.000001 -0.004649 0.005100 0.001407 -0.000351 15 C 0.254602 -0.054750 0.006333 -0.054749 0.006333 16 H -0.049107 0.000789 -0.000474 0.000788 -0.000474 17 H -0.033407 0.003495 0.000140 0.003496 0.000140 18 O -0.048502 0.239101 -0.042973 -0.036094 0.002221 19 O 8.276407 -0.036097 0.002221 0.239103 -0.042973 20 C -0.036097 4.900689 0.365936 0.324468 -0.032275 21 H 0.002221 0.365936 0.615810 -0.032276 -0.004905 22 C 0.239103 0.324468 -0.032276 4.900685 0.365938 23 H -0.042973 -0.032275 -0.004905 0.365938 0.615808 Mulliken charges: 1 1 C -0.115217 2 C -0.115212 3 C -0.143846 4 C -0.143848 5 H 0.133432 6 H 0.133432 7 H 0.131513 8 H 0.131513 9 C -0.274512 10 H 0.134994 11 H 0.144017 12 C -0.274513 13 H 0.144017 14 H 0.134994 15 C 0.208645 16 H 0.134946 17 H 0.145476 18 O -0.520050 19 O -0.520047 20 C 0.127868 21 H 0.137264 22 C 0.127869 23 H 0.137265 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018215 2 C 0.018220 3 C -0.012333 4 C -0.012335 9 C 0.004499 12 C 0.004498 15 C 0.489068 18 O -0.520050 19 O -0.520047 20 C 0.265132 22 C 0.265133 Electronic spatial extent (au): = 1341.5145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7057 Y= 0.0000 Z= 0.1959 Tot= 1.7169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1505 YY= -66.7140 ZZ= -61.9964 XY= 0.0000 XZ= -2.0688 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1968 YY= -1.7604 ZZ= 2.9572 XY= 0.0000 XZ= -2.0688 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7918 YYY= -0.0002 ZZZ= -1.9834 XYY= 6.9851 XXY= -0.0003 XXZ= 3.5919 XZZ= -5.4099 YZZ= 0.0001 YYZ= 1.8682 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8070 YYYY= -449.8786 ZZZZ= -349.8449 XXXY= 0.0004 XXXZ= -5.3190 YYYX= -0.0007 YYYZ= -0.0005 ZZZX= 2.1357 ZZZY= 0.0001 XXYY= -251.4157 XXZZ= -221.3144 YYZZ= -127.8329 XXYZ= 0.0002 YYXZ= 1.2544 ZZXY= 0.0004 N-N= 6.734104263437D+02 E-N=-2.512039773130D+03 KE= 4.958023933443D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143379 29.026986 2 O -19.143374 29.026835 3 O -10.270608 15.889597 4 O -10.239837 15.887616 5 O -10.239657 15.895896 6 O -10.194621 15.894946 7 O -10.194593 15.886116 8 O -10.189192 15.882903 9 O -10.189001 15.889559 10 O -10.184170 15.875336 11 O -10.183334 15.888555 12 O -1.062253 2.255755 13 O -0.975022 2.721597 14 O -0.862049 1.367304 15 O -0.749312 1.503029 16 O -0.749011 1.588169 17 O -0.740853 1.500404 18 O -0.635651 1.702966 19 O -0.608707 1.633351 20 O -0.593034 1.371605 21 O -0.591998 1.504934 22 O -0.525711 0.966585 23 O -0.496526 1.162320 24 O -0.496066 1.535580 25 O -0.476901 1.404611 26 O -0.461077 1.153752 27 O -0.430357 1.516135 28 O -0.424543 1.176514 29 O -0.412456 1.269229 30 O -0.399813 1.305194 31 O -0.388164 1.491558 32 O -0.380013 1.268695 33 O -0.375249 1.496289 34 O -0.349135 1.575626 35 O -0.341680 1.546010 36 O -0.317037 2.237832 37 O -0.306491 1.453907 38 O -0.304425 1.567119 39 O -0.263281 1.625421 40 O -0.254035 2.189435 41 O -0.232313 1.765929 42 V 0.014664 1.386318 43 V 0.076414 0.914750 44 V 0.090374 1.350218 45 V 0.118457 0.915376 46 V 0.120905 1.818238 47 V 0.138026 1.109005 48 V 0.138632 1.075824 49 V 0.140890 1.174208 50 V 0.159235 1.440228 51 V 0.160340 1.268241 52 V 0.164346 1.640244 53 V 0.181112 1.309856 54 V 0.183458 1.195238 55 V 0.193301 1.293610 56 V 0.203020 1.864419 57 V 0.209758 1.606858 58 V 0.220315 1.616135 59 V 0.225137 1.274949 60 V 0.232632 2.129917 61 V 0.239159 1.404521 62 V 0.253650 1.723509 63 V 0.287108 2.017794 64 V 0.305822 2.090989 65 V 0.343199 1.933144 66 V 0.408018 2.410267 67 V 0.412398 1.918471 68 V 0.482735 1.607577 69 V 0.506932 2.122308 70 V 0.526593 1.947450 71 V 0.533417 1.862831 72 V 0.535190 2.535834 73 V 0.560539 2.157776 74 V 0.565123 2.151134 75 V 0.580672 1.930674 76 V 0.598615 2.466503 77 V 0.604584 2.212031 78 V 0.615489 2.524599 79 V 0.636342 2.137354 80 V 0.642307 2.751939 81 V 0.655591 2.567277 82 V 0.685622 2.595770 83 V 0.686647 2.198907 84 V 0.706722 2.309929 85 V 0.730994 2.093308 86 V 0.748707 2.238986 87 V 0.792510 2.422584 88 V 0.804223 2.459209 89 V 0.819117 2.390637 90 V 0.821397 2.792968 91 V 0.840762 2.596653 92 V 0.842295 2.616790 93 V 0.850300 2.702263 94 V 0.852753 2.619469 95 V 0.859689 2.395810 96 V 0.867696 2.727250 97 V 0.885353 2.435752 98 V 0.891063 2.855523 99 V 0.900764 2.620522 100 V 0.915182 2.574350 101 V 0.933401 2.636801 102 V 0.947347 2.710873 103 V 0.952840 2.742661 104 V 0.972199 2.646107 105 V 0.983313 2.472225 106 V 1.016696 2.588827 107 V 1.062564 2.431733 108 V 1.108937 2.953472 109 V 1.115760 2.581800 110 V 1.144382 2.617955 111 V 1.173003 2.460121 112 V 1.190620 2.700515 113 V 1.213612 2.298696 114 V 1.262714 2.376166 115 V 1.283010 2.652442 116 V 1.303510 2.449249 117 V 1.394076 2.986470 118 V 1.394235 2.855719 119 V 1.478248 2.625526 120 V 1.489916 2.640382 121 V 1.509261 2.693566 122 V 1.585342 2.838725 123 V 1.621967 2.816899 124 V 1.643403 2.806014 125 V 1.684798 2.915549 126 V 1.704371 2.920927 127 V 1.708144 3.022622 128 V 1.710749 3.001787 129 V 1.748982 3.081604 130 V 1.752848 3.012258 131 V 1.760335 3.012294 132 V 1.804255 3.119676 133 V 1.827131 3.128907 134 V 1.830306 3.007385 135 V 1.863267 3.133675 136 V 1.867537 3.528831 137 V 1.921864 3.403156 138 V 1.954419 3.383581 139 V 1.962562 3.270960 140 V 1.965828 3.688779 141 V 1.984608 3.644854 142 V 2.026459 3.627180 143 V 2.033171 3.577750 144 V 2.059646 3.697683 145 V 2.061157 3.435115 146 V 2.101082 3.471404 147 V 2.103514 3.448331 148 V 2.135374 3.676597 149 V 2.209524 3.849147 150 V 2.219999 3.608307 151 V 2.227736 3.694106 152 V 2.240371 3.931042 153 V 2.270702 3.666281 154 V 2.290080 3.603302 155 V 2.300634 3.685769 156 V 2.360641 3.795617 157 V 2.393684 3.832310 158 V 2.404799 3.767066 159 V 2.435905 3.868918 160 V 2.438721 3.878847 161 V 2.468018 3.905355 162 V 2.477860 3.933247 163 V 2.542215 4.019718 164 V 2.594164 4.087437 165 V 2.614473 4.250392 166 V 2.657453 4.208744 167 V 2.663027 4.129361 168 V 2.693762 4.168785 169 V 2.695731 4.199941 170 V 2.700900 4.188304 171 V 2.748101 4.372111 172 V 2.776035 4.305964 173 V 2.842142 4.448535 174 V 2.868865 4.656356 175 V 2.892172 4.605592 176 V 2.927027 4.640240 177 V 2.974177 4.520291 178 V 3.134860 5.056651 179 V 4.000812 10.711674 180 V 4.173312 10.585574 181 V 4.180504 10.210343 182 V 4.268634 10.215642 183 V 4.300138 10.339559 184 V 4.429662 10.541373 185 V 4.431881 10.745945 186 V 4.564345 10.571718 187 V 4.566318 10.657337 188 V 4.719035 11.136280 189 V 4.982362 11.915002 Total kinetic energy from orbitals= 4.958023933443D+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 -0.000452510 -0.003015245 -0.006782150 2 6 -0.000449870 0.003014595 -0.006781633 3 6 0.001138861 -0.001538162 -0.004363914 4 6 0.001139713 0.001539477 -0.004363291 5 1 -0.000524959 -0.000148846 0.007338985 6 1 -0.000525061 0.000148388 0.007338895 7 1 -0.000211357 0.008753482 -0.001312619 8 1 -0.000210185 -0.008753591 -0.001313672 9 6 0.008723564 0.008364488 -0.000682342 10 1 -0.001663876 -0.000834084 0.002904400 11 1 -0.005077866 -0.001275040 -0.003090436 12 6 0.008723773 -0.008363787 -0.000684865 13 1 -0.005077698 0.001275478 -0.003090025 14 1 -0.001663266 0.000833588 0.002905153 15 6 0.020125068 -0.000000560 -0.023151944 16 1 -0.007722421 0.000000732 -0.001497736 17 1 0.001501683 0.000000108 0.008243960 18 8 -0.002098215 0.012044920 0.005357730 19 8 -0.002097465 -0.012044016 0.005360180 20 6 -0.013433524 -0.006334053 0.003720735 21 1 0.006645192 0.005523388 0.005112743 22 6 -0.013433917 0.006332922 0.003718909 23 1 0.006644333 -0.005524182 0.005112936 ------------------------------------------------------------------- Cartesian Forces: Max 0.023151944 RMS 0.006496170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013984357 RMS 0.002960291 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 --- 0.00364 0.00621 0.01207 0.01318 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07750 0.07844 0.07857 0.08367 Eigenvalues --- 0.08527 0.08782 0.09459 0.10153 0.10228 Eigenvalues --- 0.11381 0.11859 0.12317 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.20529 0.23538 0.24177 Eigenvalues --- 0.25531 0.25753 0.27099 0.27427 0.28074 Eigenvalues --- 0.30087 0.32905 0.32905 0.33017 0.33017 Eigenvalues --- 0.33195 0.33195 0.33381 0.33381 0.33789 Eigenvalues --- 0.33881 0.35845 0.36045 0.36215 0.36215 Eigenvalues --- 0.39011 0.39099 0.50957 RFO step: Lambda=-7.60764503D-03 EMin= 3.63909457D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03193490 RMS(Int)= 0.00079610 Iteration 2 RMS(Cart)= 0.00076712 RMS(Int)= 0.00031552 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53482 -0.00474 0.00000 -0.01004 -0.01037 2.52445 R2 2.86172 -0.00007 0.00000 -0.00161 -0.00175 2.85997 R3 2.03747 0.00584 0.00000 0.01579 0.01579 2.05325 R4 2.86172 -0.00008 0.00000 -0.00162 -0.00175 2.85997 R5 2.03747 0.00584 0.00000 0.01579 0.01579 2.05325 R6 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R7 2.93754 0.00090 0.00000 0.00463 0.00462 2.94216 R8 2.93523 -0.00282 0.00000 -0.01016 -0.01004 2.92519 R9 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R10 2.93754 0.00090 0.00000 0.00463 0.00462 2.94216 R11 2.93523 -0.00282 0.00000 -0.01016 -0.01004 2.92519 R12 2.08388 -0.00317 0.00000 -0.00928 -0.00928 2.07460 R13 2.08711 -0.00601 0.00000 -0.01771 -0.01771 2.06940 R14 2.92252 0.00292 0.00000 0.01426 0.01424 2.93675 R15 2.08711 -0.00601 0.00000 -0.01771 -0.01771 2.06940 R16 2.08388 -0.00317 0.00000 -0.00928 -0.00928 2.07460 R17 2.07687 -0.00300 0.00000 -0.00867 -0.00867 2.06820 R18 2.07531 -0.00353 0.00000 -0.01020 -0.01020 2.06511 R19 2.72103 -0.01398 0.00000 -0.03404 -0.03390 2.68713 R20 2.72103 -0.01398 0.00000 -0.03404 -0.03390 2.68713 R21 2.72881 -0.00605 0.00000 -0.01540 -0.01544 2.71337 R22 2.72881 -0.00605 0.00000 -0.01540 -0.01544 2.71336 R23 2.09022 -0.00679 0.00000 -0.02011 -0.02011 2.07011 R24 2.94550 -0.00410 0.00000 -0.01637 -0.01619 2.92931 R25 2.09022 -0.00679 0.00000 -0.02011 -0.02011 2.07011 A1 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A2 2.20504 -0.00451 0.00000 -0.02425 -0.02427 2.18077 A3 2.07706 0.00461 0.00000 0.03019 0.03018 2.10723 A4 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A5 2.20504 -0.00451 0.00000 -0.02425 -0.02427 2.18077 A6 2.07705 0.00461 0.00000 0.03020 0.03018 2.10723 A7 1.95860 0.00058 0.00000 0.00291 0.00281 1.96141 A8 1.87241 0.00144 0.00000 0.01373 0.01374 1.88615 A9 1.90119 -0.00119 0.00000 0.00097 0.00103 1.90222 A10 1.94970 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A11 1.92726 -0.00052 0.00000 -0.01255 -0.01262 1.91464 A12 1.85045 0.00147 0.00000 0.00688 0.00678 1.85722 A13 1.95859 0.00058 0.00000 0.00291 0.00282 1.96141 A14 1.87240 0.00144 0.00000 0.01374 0.01374 1.88614 A15 1.90121 -0.00119 0.00000 0.00096 0.00103 1.90224 A16 1.94971 -0.00170 0.00000 -0.01088 -0.01086 1.93886 A17 1.92726 -0.00052 0.00000 -0.01254 -0.01262 1.91464 A18 1.85044 0.00147 0.00000 0.00688 0.00677 1.85722 A19 1.92605 -0.00037 0.00000 -0.01058 -0.01062 1.91543 A20 1.90653 0.00021 0.00000 0.00167 0.00173 1.90826 A21 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A22 1.85322 -0.00006 0.00000 0.00517 0.00513 1.85834 A23 1.93435 0.00067 0.00000 0.00215 0.00204 1.93638 A24 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A25 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A26 1.90654 0.00021 0.00000 0.00167 0.00173 1.90826 A27 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A28 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A29 1.93434 0.00068 0.00000 0.00216 0.00204 1.93638 A30 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 A31 2.02512 -0.00736 0.00000 -0.07068 -0.07066 1.95446 A32 1.91523 0.00087 0.00000 0.00911 0.00883 1.92406 A33 1.91525 0.00087 0.00000 0.00910 0.00882 1.92407 A34 1.87261 0.00104 0.00000 0.01718 0.01651 1.88912 A35 1.87260 0.00104 0.00000 0.01718 0.01651 1.88911 A36 1.85508 0.00456 0.00000 0.02623 0.02591 1.88099 A37 1.90026 -0.00072 0.00000 -0.01064 -0.01040 1.88986 A38 1.90026 -0.00072 0.00000 -0.01064 -0.01040 1.88986 A39 1.94876 0.00294 0.00000 0.03682 0.03671 1.98547 A40 1.95563 -0.00292 0.00000 -0.03970 -0.04115 1.91448 A41 1.91424 0.00012 0.00000 -0.00345 -0.00356 1.91068 A42 1.81354 0.00193 0.00000 0.04130 0.04209 1.85563 A43 1.83192 -0.00146 0.00000 0.00240 0.00215 1.83407 A44 1.99414 -0.00024 0.00000 -0.02972 -0.03103 1.96311 A45 1.94879 0.00294 0.00000 0.03681 0.03670 1.98549 A46 1.91424 0.00012 0.00000 -0.00345 -0.00357 1.91068 A47 1.95562 -0.00292 0.00000 -0.03970 -0.04115 1.91447 A48 1.83191 -0.00146 0.00000 0.00240 0.00216 1.83407 A49 1.81354 0.00193 0.00000 0.04130 0.04209 1.85563 A50 1.99415 -0.00024 0.00000 -0.02972 -0.03103 1.96311 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 -3.14139 0.00007 0.00000 -0.00236 -0.00227 3.13952 D3 3.14139 -0.00007 0.00000 0.00235 0.00227 -3.13953 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 3.12906 -0.00028 0.00000 -0.00529 -0.00536 3.12370 D6 -1.00628 -0.00105 0.00000 -0.00760 -0.00765 -1.01393 D7 0.98949 0.00083 0.00000 0.00802 0.00805 0.99754 D8 -0.01234 -0.00022 0.00000 -0.00746 -0.00753 -0.01987 D9 2.13550 -0.00098 0.00000 -0.00977 -0.00982 2.12568 D10 -2.15192 0.00089 0.00000 0.00585 0.00588 -2.14603 D11 -3.12908 0.00028 0.00000 0.00531 0.00538 -3.12370 D12 1.00626 0.00105 0.00000 0.00762 0.00767 1.01393 D13 -0.98951 -0.00083 0.00000 -0.00800 -0.00803 -0.99754 D14 0.01233 0.00022 0.00000 0.00746 0.00753 0.01987 D15 -2.13551 0.00098 0.00000 0.00977 0.00982 -2.12569 D16 2.15191 -0.00089 0.00000 -0.00585 -0.00588 2.14602 D17 -0.95546 -0.00018 0.00000 -0.00515 -0.00520 -0.96065 D18 1.15812 0.00044 0.00000 0.00526 0.00514 1.16325 D19 -3.09391 0.00029 0.00000 0.00643 0.00626 -3.08765 D20 -3.10878 -0.00081 0.00000 -0.01124 -0.01111 -3.11989 D21 -0.99520 -0.00019 0.00000 -0.00083 -0.00078 -0.99598 D22 1.03596 -0.00034 0.00000 0.00034 0.00034 1.03630 D23 1.07409 -0.00015 0.00000 0.00584 0.00606 1.08015 D24 -3.09552 0.00048 0.00000 0.01625 0.01639 -3.07913 D25 -1.06436 0.00032 0.00000 0.01742 0.01752 -1.04684 D26 -1.08452 0.00085 0.00000 -0.01333 -0.01347 -1.09799 D27 -3.11075 -0.00160 0.00000 -0.06349 -0.06284 3.10959 D28 0.93853 0.00086 0.00000 0.00922 0.00918 0.94771 D29 1.07380 0.00043 0.00000 -0.01731 -0.01752 1.05627 D30 -0.95243 -0.00202 0.00000 -0.06747 -0.06689 -1.01933 D31 3.09685 0.00044 0.00000 0.00524 0.00513 3.10198 D32 -3.09454 -0.00101 0.00000 -0.03327 -0.03351 -3.12805 D33 1.16241 -0.00346 0.00000 -0.08342 -0.08288 1.07954 D34 -1.07149 -0.00100 0.00000 -0.01071 -0.01086 -1.08235 D35 3.09396 -0.00029 0.00000 -0.00645 -0.00627 3.08769 D36 -1.15807 -0.00044 0.00000 -0.00527 -0.00515 -1.16321 D37 0.95550 0.00018 0.00000 0.00514 0.00519 0.96069 D38 -1.03592 0.00034 0.00000 -0.00035 -0.00035 -1.03627 D39 0.99524 0.00019 0.00000 0.00082 0.00077 0.99602 D40 3.10881 0.00081 0.00000 0.01124 0.01111 3.11992 D41 1.06440 -0.00032 0.00000 -0.01743 -0.01752 1.04688 D42 3.09556 -0.00048 0.00000 -0.01625 -0.01640 3.07916 D43 -1.07406 0.00015 0.00000 -0.00584 -0.00607 -1.08012 D44 1.08457 -0.00085 0.00000 0.01334 0.01347 1.09805 D45 -0.93848 -0.00086 0.00000 -0.00922 -0.00918 -0.94766 D46 3.11080 0.00160 0.00000 0.06349 0.06284 -3.10954 D47 -1.07375 -0.00043 0.00000 0.01731 0.01752 -1.05623 D48 -3.09680 -0.00044 0.00000 -0.00524 -0.00513 -3.10194 D49 0.95248 0.00202 0.00000 0.06746 0.06689 1.01937 D50 3.09458 0.00101 0.00000 0.03327 0.03352 3.12810 D51 1.07153 0.00100 0.00000 0.01072 0.01086 1.08239 D52 -1.16237 0.00346 0.00000 0.08342 0.08288 -1.07949 D53 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D54 -2.10275 -0.00001 0.00000 -0.00347 -0.00340 -2.10615 D55 2.13350 -0.00110 0.00000 -0.01923 -0.01922 2.11429 D56 -2.13357 0.00110 0.00000 0.01923 0.01922 -2.11434 D57 2.04689 0.00109 0.00000 0.01577 0.01582 2.06271 D58 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D59 2.10269 0.00001 0.00000 0.00347 0.00341 2.10610 D60 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D61 -2.04697 -0.00109 0.00000 -0.01576 -0.01581 -2.06278 D62 -1.64476 -0.00378 0.00000 -0.04749 -0.04765 -1.69242 D63 2.42413 0.00414 0.00000 0.02313 0.02354 2.44767 D64 0.42506 0.00031 0.00000 -0.01699 -0.01682 0.40824 D65 1.64472 0.00378 0.00000 0.04750 0.04767 1.69238 D66 -2.42417 -0.00414 0.00000 -0.02313 -0.02353 -2.44771 D67 -0.42510 -0.00031 0.00000 0.01699 0.01683 -0.40827 D68 1.81386 0.00153 0.00000 0.03095 0.03106 1.84492 D69 -2.35818 0.00076 0.00000 0.02804 0.02881 -2.32937 D70 -0.25887 0.00073 0.00000 0.01440 0.01413 -0.24474 D71 -1.81378 -0.00153 0.00000 -0.03096 -0.03107 -1.84485 D72 0.25896 -0.00073 0.00000 -0.01441 -0.01414 0.24482 D73 2.35826 -0.00077 0.00000 -0.02805 -0.02882 2.32944 D74 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D75 -2.09588 -0.00270 0.00000 -0.04304 -0.04291 -2.13879 D76 2.21230 -0.00402 0.00000 -0.07963 -0.07929 2.13301 D77 2.09579 0.00270 0.00000 0.04305 0.04291 2.13871 D78 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00005 D79 -1.97506 -0.00132 0.00000 -0.03658 -0.03637 -2.01143 D80 -2.21237 0.00402 0.00000 0.07964 0.07929 -2.13309 D81 1.97496 0.00132 0.00000 0.03660 0.03638 2.01135 D82 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.013984 0.000450 NO RMS Force 0.002960 0.000300 NO Maximum Displacement 0.177475 0.001800 NO RMS Displacement 0.031973 0.001200 NO Predicted change in Energy=-4.143653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351110 -0.321430 0.015685 2 6 0 0.351130 -1.657309 0.015642 3 6 0 0.458808 -2.280430 -1.359347 4 6 0 0.458780 0.301783 -1.359264 5 1 0 0.283410 0.300961 0.903720 6 1 0 0.283448 -2.279759 0.903637 7 1 0 0.437912 -3.372971 -1.324059 8 1 0 0.437856 1.394321 -1.323907 9 6 0 1.770982 -0.212256 -2.021008 10 1 0 1.849291 0.180262 -3.043274 11 1 0 2.632498 0.180397 -1.470723 12 6 0 1.770988 -1.766319 -2.021077 13 1 0 2.632526 -2.159014 -1.470857 14 1 0 1.849267 -2.158743 -3.043381 15 6 0 -2.614381 -0.989316 -1.179961 16 1 0 -2.472740 -0.989308 -0.094721 17 1 0 -3.672161 -0.989323 -1.454436 18 8 0 -2.005231 -2.138052 -1.755577 19 8 0 -2.005252 0.159418 -1.755597 20 6 0 -0.705806 -1.764369 -2.238825 21 1 0 -0.620327 -2.183174 -3.247447 22 6 0 -0.705806 -0.214246 -2.238797 23 1 0 -0.620286 0.204597 -3.247399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335880 0.000000 3 C 2.395828 1.513429 0.000000 4 C 1.513430 2.395829 2.582214 0.000000 5 H 1.086535 2.151299 3.437414 2.269769 0.000000 6 H 2.151300 1.086535 2.269768 3.437415 2.580719 7 H 3.333819 2.178491 1.093310 3.674982 4.299377 8 H 2.178493 3.333821 3.674982 1.093310 2.486285 9 C 2.485171 2.872648 2.537113 1.556925 3.321189 10 H 3.442887 3.870158 3.289994 2.187277 4.247977 11 H 2.768749 3.284979 3.285271 2.179957 3.342264 12 C 2.872657 2.485177 1.556925 2.537111 3.878269 13 H 3.285024 2.768783 2.179960 3.285293 4.148305 14 H 3.870152 3.442887 2.187271 3.289969 4.907306 15 C 3.266463 3.266487 3.338210 3.338174 3.795225 16 H 2.903856 2.903902 3.443871 3.443805 3.202818 17 H 4.335209 4.335228 4.329076 4.329051 4.782496 18 O 3.462633 2.986766 2.499752 3.490159 4.272999 19 O 2.986820 3.462704 3.490195 2.499760 3.511407 20 C 2.877839 2.492227 1.547942 2.529600 3.888409 21 H 3.880439 3.444998 2.176904 3.302230 4.921367 22 C 2.492237 2.877853 2.529599 1.547942 3.334576 23 H 3.445000 3.880436 3.302203 2.176897 4.249440 6 7 8 9 10 6 H 0.000000 7 H 2.486283 0.000000 8 H 4.299378 4.767292 0.000000 9 C 3.878257 3.500419 2.200969 0.000000 10 H 4.907308 4.192035 2.534228 1.097829 0.000000 11 H 4.148252 4.179012 2.512294 1.095080 1.756795 12 C 3.321197 2.200967 3.500419 1.554063 2.200044 13 H 3.342300 2.512284 4.179039 2.198817 2.925434 14 H 4.247986 2.534233 4.192009 2.200043 2.339005 15 C 3.795265 3.875444 3.875384 4.532394 4.976366 16 H 3.202898 3.957906 3.957796 4.724783 5.361139 17 H 4.782528 4.753049 4.753003 5.527444 5.863341 18 O 3.511346 2.771314 4.316558 4.247226 4.678684 19 O 4.273085 4.316601 2.771303 3.803752 4.063994 20 C 3.334564 2.175428 3.481718 2.931038 3.310174 21 H 4.249428 2.496980 4.197407 3.332721 3.424402 22 C 3.888425 3.481720 2.175425 2.486345 2.707645 23 H 4.921368 4.197382 2.496984 2.719552 2.478118 11 12 13 14 15 11 H 0.000000 12 C 2.198816 0.000000 13 H 2.339412 1.095080 0.000000 14 H 2.925454 1.097830 1.756794 0.000000 15 C 5.383541 4.532403 5.383572 4.976349 0.000000 16 H 5.415261 4.724809 5.415322 5.361149 1.094444 17 H 6.412272 5.527447 6.412295 5.863314 1.092810 18 O 5.192772 3.803749 4.646536 4.063991 1.421968 19 O 4.646539 4.247226 5.192802 4.678629 1.421965 20 C 3.939083 2.486348 3.448185 2.707626 2.316152 21 H 4.395917 2.719584 3.706468 2.478131 3.110635 22 C 3.448181 2.931013 3.939075 3.310109 2.316145 23 H 3.706449 3.332651 4.395855 3.424280 3.110651 16 17 18 19 20 16 H 0.000000 17 H 1.813128 0.000000 18 O 2.072829 2.046685 0.000000 19 O 2.072830 2.046677 2.297470 0.000000 20 C 2.884434 3.164683 1.435852 2.371292 0.000000 21 H 3.846613 3.735486 2.036092 3.103444 1.095456 22 C 2.884413 3.164684 2.371294 1.435850 1.550123 23 H 3.846606 3.735519 3.103484 2.036086 2.213903 21 22 23 21 H 0.000000 22 C 2.213901 0.000000 23 H 2.387771 1.095455 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631197 0.667887 1.479341 2 6 0 0.631219 -0.667993 1.479295 3 6 0 0.730758 -1.291110 0.103692 4 6 0 0.730726 1.291104 0.103782 5 1 0 0.568754 1.290275 2.367763 6 1 0 0.568796 -1.290444 2.367674 7 1 0 0.710073 -2.383651 0.139100 8 1 0 0.710010 2.383641 0.139264 9 6 0 2.038989 0.777069 -0.565720 10 1 0 2.111246 1.169589 -1.588430 11 1 0 2.903747 1.169721 -0.020543 12 6 0 2.038997 -0.776995 -0.565793 13 1 0 2.903778 -1.169690 -0.020683 14 1 0 2.111225 -1.169416 -1.588543 15 6 0 -2.341318 -0.000001 0.301268 16 1 0 -2.193256 0.000004 1.385650 17 1 0 -3.400703 -0.000010 0.033059 18 8 0 -1.735584 -1.148735 -0.277947 19 8 0 -1.735608 1.148735 -0.277961 20 6 0 -0.439042 -0.775049 -0.768876 21 1 0 -0.359534 -1.193851 -1.777988 22 6 0 -0.439044 0.775074 -0.768844 23 1 0 -0.359496 1.193921 -1.777934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0392161 1.1590489 1.0566959 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 674.1517017710 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= 9.05D-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= 0.999995 -0.000002 -0.003106 -0.000001 Ang= -0.36 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) = -500.585295049 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 -0.000046961 0.003885422 -0.001275619 2 6 -0.000046707 -0.003885287 -0.001275864 3 6 0.000119428 -0.000415436 0.000883346 4 6 0.000119637 0.000415564 0.000883396 5 1 -0.000087821 -0.001079612 0.000857720 6 1 -0.000087923 0.001079633 0.000857775 7 1 0.000084730 -0.000380134 -0.000025799 8 1 0.000084969 0.000380080 -0.000025699 9 6 0.000731701 0.001048818 -0.000623203 10 1 -0.000554508 -0.000228480 0.000031352 11 1 -0.000692262 -0.000213572 0.000186967 12 6 0.000731807 -0.001048711 -0.000623946 13 1 -0.000692372 0.000213458 0.000187212 14 1 -0.000554206 0.000228477 0.000031455 15 6 0.007283717 -0.000000298 -0.008415322 16 1 -0.002038247 -0.000000045 0.002529361 17 1 -0.002178985 -0.000000276 0.002025029 18 8 0.003069970 0.005448620 0.001049514 19 8 0.003070442 -0.005447968 0.001050402 20 6 -0.005341167 -0.002328888 0.001622647 21 1 0.001183032 0.000407334 -0.000776153 22 6 -0.005341117 0.002328942 0.001621643 23 1 0.001182841 -0.000407638 -0.000776213 ------------------------------------------------------------------- Cartesian Forces: Max 0.008415322 RMS 0.002241233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005059053 RMS 0.000915958 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= -4.40D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3615D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01314 0.01619 Eigenvalues --- 0.01864 0.01959 0.02900 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05472 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08344 Eigenvalues --- 0.08370 0.08822 0.09279 0.09752 0.10088 Eigenvalues --- 0.11665 0.12083 0.12382 0.15458 0.16000 Eigenvalues --- 0.16860 0.18496 0.20629 0.23439 0.24218 Eigenvalues --- 0.25527 0.25746 0.27029 0.27415 0.28052 Eigenvalues --- 0.30103 0.31997 0.32905 0.32977 0.33017 Eigenvalues --- 0.33184 0.33195 0.33359 0.33381 0.33844 Eigenvalues --- 0.34377 0.34768 0.35904 0.36215 0.36248 Eigenvalues --- 0.38972 0.39044 0.51773 RFO step: Lambda=-5.07394051D-04 EMin= 3.65876949D-03 Quartic linear search produced a step of 0.16965. Iteration 1 RMS(Cart)= 0.00719403 RMS(Int)= 0.00008117 Iteration 2 RMS(Cart)= 0.00004978 RMS(Int)= 0.00006304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52445 0.00257 -0.00176 0.00620 0.00438 2.52883 R2 2.85997 -0.00047 -0.00030 -0.00168 -0.00200 2.85797 R3 2.05325 0.00009 0.00268 -0.00137 0.00131 2.05456 R4 2.85997 -0.00047 -0.00030 -0.00167 -0.00200 2.85797 R5 2.05325 0.00009 0.00268 -0.00137 0.00131 2.05456 R6 2.06606 0.00038 -0.00443 0.00409 -0.00034 2.06571 R7 2.94216 -0.00008 0.00078 -0.00105 -0.00027 2.94189 R8 2.92519 -0.00015 -0.00170 0.00070 -0.00098 2.92421 R9 2.06606 0.00038 -0.00443 0.00409 -0.00034 2.06571 R10 2.94216 -0.00008 0.00078 -0.00105 -0.00027 2.94189 R11 2.92519 -0.00015 -0.00170 0.00071 -0.00098 2.92421 R12 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R13 2.06940 -0.00053 -0.00300 0.00000 -0.00300 2.06640 R14 2.93675 0.00115 0.00242 0.00265 0.00506 2.94182 R15 2.06940 -0.00053 -0.00300 0.00000 -0.00300 2.06640 R16 2.07460 -0.00015 -0.00158 0.00045 -0.00112 2.07348 R17 2.06820 0.00225 -0.00147 0.00868 0.00721 2.07540 R18 2.06511 0.00160 -0.00173 0.00659 0.00486 2.06997 R19 2.68713 -0.00398 -0.00575 -0.00939 -0.01509 2.67204 R20 2.68713 -0.00398 -0.00575 -0.00938 -0.01509 2.67204 R21 2.71337 -0.00506 -0.00262 -0.01314 -0.01578 2.69759 R22 2.71336 -0.00506 -0.00262 -0.01314 -0.01577 2.69759 R23 2.07011 0.00065 -0.00341 0.00442 0.00101 2.07112 R24 2.92931 0.00012 -0.00275 0.00527 0.00253 2.93183 R25 2.07011 0.00065 -0.00341 0.00442 0.00101 2.07112 A1 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A2 2.18077 -0.00140 -0.00412 -0.00870 -0.01282 2.16796 A3 2.10723 0.00143 0.00512 0.00591 0.01103 2.11826 A4 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A5 2.18077 -0.00140 -0.00412 -0.00870 -0.01282 2.16795 A6 2.10723 0.00143 0.00512 0.00591 0.01103 2.11826 A7 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A8 1.88615 0.00029 0.00233 0.00016 0.00248 1.88863 A9 1.90222 -0.00002 0.00018 -0.00150 -0.00130 1.90092 A10 1.93885 0.00019 -0.00184 0.00175 -0.00009 1.93877 A11 1.91464 0.00035 -0.00214 0.00409 0.00193 1.91657 A12 1.85722 -0.00085 0.00115 -0.00792 -0.00679 1.85043 A13 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A14 1.88614 0.00029 0.00233 0.00016 0.00248 1.88862 A15 1.90224 -0.00002 0.00017 -0.00150 -0.00131 1.90093 A16 1.93886 0.00019 -0.00184 0.00175 -0.00009 1.93877 A17 1.91464 0.00035 -0.00214 0.00409 0.00193 1.91657 A18 1.85722 -0.00085 0.00115 -0.00792 -0.00679 1.85043 A19 1.91543 -0.00019 -0.00180 -0.00204 -0.00385 1.91158 A20 1.90826 -0.00025 0.00029 -0.00369 -0.00338 1.90487 A21 1.90730 0.00017 -0.00184 0.00314 0.00130 1.90859 A22 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A23 1.93638 -0.00003 0.00035 -0.00149 -0.00116 1.93522 A24 1.93754 -0.00001 0.00221 -0.00103 0.00117 1.93871 A25 1.90730 0.00017 -0.00184 0.00314 0.00129 1.90859 A26 1.90826 -0.00025 0.00029 -0.00369 -0.00339 1.90488 A27 1.91542 -0.00019 -0.00180 -0.00204 -0.00385 1.91157 A28 1.93754 -0.00001 0.00221 -0.00103 0.00117 1.93871 A29 1.93638 -0.00003 0.00035 -0.00149 -0.00116 1.93522 A30 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A31 1.95446 -0.00240 -0.01199 -0.01944 -0.03141 1.92305 A32 1.92406 0.00046 0.00150 0.00396 0.00537 1.92943 A33 1.92407 0.00046 0.00150 0.00396 0.00537 1.92943 A34 1.88912 0.00062 0.00280 0.00618 0.00880 1.89792 A35 1.88911 0.00062 0.00280 0.00619 0.00881 1.89792 A36 1.88099 0.00035 0.00440 -0.00012 0.00420 1.88518 A37 1.88986 0.00051 -0.00176 0.00346 0.00176 1.89162 A38 1.88986 0.00051 -0.00176 0.00347 0.00176 1.89161 A39 1.98547 0.00005 0.00623 -0.00602 0.00020 1.98567 A40 1.91448 -0.00037 -0.00698 0.00025 -0.00701 1.90747 A41 1.91068 0.00037 -0.00060 0.00247 0.00185 1.91253 A42 1.85563 0.00078 0.00714 0.00757 0.01486 1.87049 A43 1.83407 -0.00064 0.00037 -0.00263 -0.00232 1.83175 A44 1.96311 -0.00019 -0.00526 -0.00184 -0.00734 1.95577 A45 1.98549 0.00005 0.00623 -0.00602 0.00020 1.98569 A46 1.91068 0.00037 -0.00060 0.00247 0.00185 1.91253 A47 1.91447 -0.00037 -0.00698 0.00025 -0.00701 1.90746 A48 1.83407 -0.00064 0.00037 -0.00263 -0.00232 1.83175 A49 1.85563 0.00078 0.00714 0.00757 0.01486 1.87049 A50 1.96311 -0.00019 -0.00526 -0.00184 -0.00734 1.95577 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.13952 0.00002 -0.00039 0.00112 0.00074 3.14026 D3 -3.13953 -0.00002 0.00038 -0.00111 -0.00073 -3.14026 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12370 -0.00002 -0.00091 0.00189 0.00096 3.12466 D6 -1.01393 0.00041 -0.00130 0.00600 0.00469 -1.00924 D7 0.99754 -0.00044 0.00137 -0.00404 -0.00268 0.99486 D8 -0.01987 0.00000 -0.00128 0.00294 0.00164 -0.01823 D9 2.12568 0.00043 -0.00167 0.00704 0.00538 2.13106 D10 -2.14603 -0.00042 0.00100 -0.00300 -0.00199 -2.14803 D11 -3.12370 0.00003 0.00091 -0.00189 -0.00096 -3.12466 D12 1.01393 -0.00041 0.00130 -0.00600 -0.00470 1.00923 D13 -0.99754 0.00044 -0.00136 0.00404 0.00267 -0.99486 D14 0.01987 0.00000 0.00128 -0.00293 -0.00164 0.01822 D15 -2.12569 -0.00043 0.00167 -0.00704 -0.00538 -2.13107 D16 2.14602 0.00042 -0.00100 0.00300 0.00199 2.14802 D17 -0.96065 0.00027 -0.00088 0.00557 0.00469 -0.95597 D18 1.16325 0.00020 0.00087 0.00396 0.00481 1.16806 D19 -3.08765 0.00032 0.00106 0.00670 0.00773 -3.07991 D20 -3.11989 -0.00004 -0.00188 0.00092 -0.00094 -3.12083 D21 -0.99598 -0.00010 -0.00013 -0.00069 -0.00082 -0.99680 D22 1.03630 0.00001 0.00006 0.00205 0.00211 1.03841 D23 1.08015 -0.00005 0.00103 -0.00017 0.00090 1.08105 D24 -3.07913 -0.00012 0.00278 -0.00178 0.00102 -3.07811 D25 -1.04684 0.00000 0.00297 0.00096 0.00394 -1.04290 D26 -1.09799 0.00033 -0.00229 0.00121 -0.00109 -1.09908 D27 3.10959 -0.00043 -0.01066 -0.00466 -0.01520 3.09439 D28 0.94771 -0.00020 0.00156 -0.00418 -0.00263 0.94508 D29 1.05627 0.00053 -0.00297 0.00627 0.00327 1.05954 D30 -1.01933 -0.00024 -0.01135 0.00039 -0.01085 -1.03017 D31 3.10198 0.00000 0.00087 0.00088 0.00172 3.10370 D32 -3.12805 0.00045 -0.00569 0.00597 0.00024 -3.12781 D33 1.07954 -0.00031 -0.01406 0.00009 -0.01387 1.06567 D34 -1.08235 -0.00008 -0.00184 0.00058 -0.00130 -1.08364 D35 3.08769 -0.00032 -0.00106 -0.00671 -0.00775 3.07994 D36 -1.16321 -0.00020 -0.00087 -0.00397 -0.00482 -1.16803 D37 0.96069 -0.00027 0.00088 -0.00558 -0.00470 0.95599 D38 -1.03627 -0.00001 -0.00006 -0.00206 -0.00212 -1.03839 D39 0.99602 0.00010 0.00013 0.00068 0.00080 0.99682 D40 3.11992 0.00004 0.00188 -0.00093 0.00093 3.12085 D41 1.04688 0.00000 -0.00297 -0.00097 -0.00395 1.04292 D42 3.07916 0.00012 -0.00278 0.00177 -0.00103 3.07813 D43 -1.08012 0.00005 -0.00103 0.00016 -0.00091 -1.08103 D44 1.09805 -0.00033 0.00229 -0.00123 0.00107 1.09911 D45 -0.94766 0.00020 -0.00156 0.00416 0.00261 -0.94505 D46 -3.10954 0.00043 0.01066 0.00465 0.01519 -3.09436 D47 -1.05623 -0.00053 0.00297 -0.00629 -0.00329 -1.05951 D48 -3.10194 0.00000 -0.00087 -0.00089 -0.00174 -3.10368 D49 1.01937 0.00024 0.01135 -0.00041 0.01083 1.03020 D50 3.12810 -0.00045 0.00569 -0.00599 -0.00026 3.12784 D51 1.08239 0.00008 0.00184 -0.00060 0.00128 1.08367 D52 -1.07949 0.00031 0.01406 -0.00011 0.01385 -1.06564 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D54 -2.10615 0.00021 -0.00058 0.00320 0.00264 -2.10352 D55 2.11429 -0.00015 -0.00326 -0.00142 -0.00468 2.10961 D56 -2.11434 0.00015 0.00326 0.00144 0.00470 -2.10965 D57 2.06271 0.00036 0.00268 0.00463 0.00733 2.07004 D58 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D59 2.10610 -0.00021 0.00058 -0.00318 -0.00262 2.10348 D60 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D61 -2.06278 -0.00036 -0.00268 -0.00461 -0.00731 -2.07008 D62 -1.69242 -0.00108 -0.00808 -0.01001 -0.01815 -1.71057 D63 2.44767 0.00119 0.00399 0.00754 0.01164 2.45931 D64 0.40824 -0.00004 -0.00285 -0.00294 -0.00577 0.40247 D65 1.69238 0.00108 0.00809 0.01002 0.01816 1.71054 D66 -2.44771 -0.00119 -0.00399 -0.00752 -0.01163 -2.45934 D67 -0.40827 0.00004 0.00285 0.00295 0.00578 -0.40249 D68 1.84492 0.00018 0.00527 -0.00024 0.00504 1.84996 D69 -2.32937 0.00029 0.00489 0.00164 0.00667 -2.32269 D70 -0.24474 0.00012 0.00240 0.00184 0.00419 -0.24055 D71 -1.84485 -0.00018 -0.00527 0.00022 -0.00507 -1.84991 D72 0.24482 -0.00013 -0.00240 -0.00187 -0.00421 0.24061 D73 2.32944 -0.00029 -0.00489 -0.00166 -0.00670 2.32274 D74 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D75 -2.13879 0.00012 -0.00728 0.00740 0.00014 -2.13865 D76 2.13301 -0.00033 -0.01345 0.00084 -0.01254 2.12047 D77 2.13871 -0.00012 0.00728 -0.00737 -0.00011 2.13859 D78 -0.00005 0.00000 0.00000 0.00001 0.00002 -0.00003 D79 -2.01143 -0.00045 -0.00617 -0.00654 -0.01267 -2.02410 D80 -2.13309 0.00033 0.01345 -0.00082 0.01257 -2.12052 D81 2.01135 0.00045 0.00617 0.00657 0.01270 2.02404 D82 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.005059 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029490 0.001800 NO RMS Displacement 0.007207 0.001200 NO Predicted change in Energy=-3.563657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350964 -0.320265 0.016952 2 6 0 0.350976 -1.658465 0.016910 3 6 0 0.458450 -2.283623 -1.356006 4 6 0 0.458429 0.304980 -1.355924 5 1 0 0.281990 0.291048 0.913390 6 1 0 0.282013 -2.269836 0.913309 7 1 0 0.438662 -3.376048 -1.322147 8 1 0 0.438622 1.397403 -1.321998 9 6 0 1.766302 -0.210918 -2.024426 10 1 0 1.834249 0.180195 -3.047335 11 1 0 2.627723 0.182358 -1.477605 12 6 0 1.766307 -1.767661 -2.024488 13 1 0 2.627743 -2.160977 -1.477720 14 1 0 1.834235 -2.158691 -3.047430 15 6 0 -2.605204 -0.989323 -1.189549 16 1 0 -2.484568 -0.989330 -0.097938 17 1 0 -3.668615 -0.989329 -1.452256 18 8 0 -1.997243 -2.133347 -1.756063 19 8 0 -1.997261 0.154714 -1.756053 20 6 0 -0.704169 -1.765033 -2.235723 21 1 0 -0.604722 -2.176594 -3.246622 22 6 0 -0.704171 -0.213573 -2.235688 23 1 0 -0.604698 0.198034 -3.246566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338200 0.000000 3 C 2.398195 1.512373 0.000000 4 C 1.512373 2.398195 2.588603 0.000000 5 H 1.087227 2.146867 3.436601 2.276206 0.000000 6 H 2.146867 1.087227 2.276205 3.436601 2.560884 7 H 3.337466 2.179645 1.093129 3.681236 4.297646 8 H 2.179646 3.337467 3.681236 1.093129 2.499102 9 C 2.486436 2.874994 2.540348 1.556784 3.329552 10 H 3.440996 3.869156 3.289956 2.183878 4.255483 11 H 2.769471 3.287215 3.286578 2.176161 3.351289 12 C 2.875001 2.486442 1.556783 2.540347 3.882346 13 H 3.287246 2.769495 2.176164 3.286594 4.151192 14 H 3.869153 3.440998 2.183875 3.289940 4.909051 15 C 3.262241 3.262254 3.330000 3.329978 3.794416 16 H 2.915662 2.915689 3.452431 3.452391 3.211852 17 H 4.331654 4.331663 4.326330 4.326316 4.779427 18 O 3.456143 2.980449 2.492600 3.483659 4.265978 19 O 2.980488 3.456188 3.483682 2.492609 3.512762 20 C 2.876665 2.489788 1.547424 2.531923 3.888045 21 H 3.874301 3.439835 2.171686 3.295943 4.917440 22 C 2.489795 2.876673 2.531923 1.547424 3.338240 23 H 3.439836 3.874297 3.295925 2.171682 4.254421 6 7 8 9 10 6 H 0.000000 7 H 2.499101 0.000000 8 H 4.297647 4.773450 0.000000 9 C 3.882338 3.503408 2.200644 0.000000 10 H 4.909052 4.191753 2.531039 1.097237 0.000000 11 H 4.151155 4.180718 2.508527 1.093492 1.758879 12 C 3.329559 2.200643 3.503408 1.556743 2.201130 13 H 3.351317 2.508521 4.180737 2.200840 2.928209 14 H 4.255491 2.531044 4.191736 2.201130 2.338885 15 C 3.794437 3.870292 3.870256 4.518075 4.952564 16 H 3.211897 3.967415 3.967349 4.731509 5.359003 17 H 4.779441 4.752166 4.752142 5.520111 5.847527 18 O 3.512717 2.768794 4.311386 4.234622 4.658346 19 O 4.266032 4.311412 2.768791 3.790793 4.043331 20 C 3.338231 2.176247 3.484518 2.926285 3.299423 21 H 4.254412 2.496186 4.191205 3.313517 3.397462 22 C 3.888054 3.484518 2.176247 2.479491 2.693956 23 H 4.917439 4.191187 2.496190 2.698612 2.447136 11 12 13 14 15 11 H 0.000000 12 C 2.200840 0.000000 13 H 2.343335 1.093492 0.000000 14 H 2.928222 1.097237 1.758878 0.000000 15 C 5.370228 4.518080 5.370247 4.952551 0.000000 16 H 5.423270 4.731525 5.423309 5.359008 1.098257 17 H 6.404480 5.520111 6.404493 5.847508 1.095380 18 O 5.179801 3.790789 4.633437 4.043327 1.413982 19 O 4.633441 4.234622 5.179822 4.658310 1.413981 20 C 3.933011 2.479491 3.439910 2.693943 2.304374 21 H 4.375246 2.698632 3.684846 2.447143 3.105333 22 C 3.439908 2.926270 3.933008 3.299380 2.304370 23 H 3.684836 3.313472 4.375206 3.397381 3.105344 16 17 18 19 20 16 H 0.000000 17 H 1.798929 0.000000 18 O 2.072592 2.048063 0.000000 19 O 2.072595 2.048060 2.288061 0.000000 20 C 2.888193 3.162828 1.427505 2.363810 0.000000 21 H 3.854560 3.743901 2.040283 3.097734 1.095988 22 C 2.888181 3.162830 2.363812 1.427504 1.551460 23 H 3.854556 3.743924 3.097760 2.040278 2.210278 21 22 23 21 H 0.000000 22 C 2.210278 0.000000 23 H 2.374628 1.095988 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629694 0.669067 1.480699 2 6 0 0.629706 -0.669133 1.480669 3 6 0 0.728936 -1.294303 0.107139 4 6 0 0.728917 1.294299 0.107196 5 1 0 0.566103 1.280389 2.377528 6 1 0 0.566125 -1.280496 2.377472 7 1 0 0.709351 -2.386728 0.141126 8 1 0 0.709315 2.386722 0.141230 9 6 0 2.032753 0.778394 -0.569140 10 1 0 2.094558 1.169497 -1.592442 11 1 0 2.897441 1.171675 -0.027505 12 6 0 2.032757 -0.778349 -0.569188 13 1 0 2.897460 -1.171660 -0.027597 14 1 0 2.094542 -1.169388 -1.592516 15 6 0 -2.333663 -0.000001 0.291971 16 1 0 -2.206476 0.000003 1.382839 17 1 0 -3.398632 -0.000008 0.035653 18 8 0 -1.729114 -1.144030 -0.278171 19 8 0 -1.729131 1.144031 -0.278183 20 6 0 -0.438943 -0.775721 -0.765588 21 1 0 -0.345566 -1.187292 -1.777063 22 6 0 -0.438944 0.775738 -0.765568 23 1 0 -0.345541 1.187336 -1.777029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388316 1.1642098 1.0614402 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 675.1325241162 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= 8.99D-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 0.000005 0.000119 0.000001 Ang= 0.01 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) = -500.585670795 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 0.000158949 0.001028786 -0.000226248 2 6 0.000159491 -0.001028789 -0.000226296 3 6 0.000286036 0.000623557 0.000755526 4 6 0.000286178 -0.000623555 0.000755499 5 1 -0.000026776 -0.000409468 -0.000181576 6 1 -0.000026740 0.000409448 -0.000181523 7 1 -0.000008648 -0.000484362 0.000036026 8 1 -0.000008578 0.000484385 0.000036077 9 6 -0.000020529 -0.000312616 -0.000027021 10 1 0.000016516 -0.000057003 -0.000164483 11 1 0.000460516 -0.000083531 0.000174791 12 6 -0.000020516 0.000312627 -0.000027020 13 1 0.000460443 0.000083576 0.000174942 14 1 0.000016591 0.000057033 -0.000164446 15 6 -0.000260882 -0.000000304 -0.000759730 16 1 -0.000106312 0.000000171 0.000755807 17 1 -0.000705119 0.000000001 -0.000117309 18 8 0.001055973 0.000995727 -0.000153780 19 8 0.001056184 -0.000995361 -0.000152956 20 6 -0.001286409 -0.001196003 0.000419528 21 1 -0.000099983 -0.000153839 -0.000572384 22 6 -0.001286281 0.001195749 0.000419069 23 1 -0.000100105 0.000153771 -0.000572490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001286409 RMS 0.000527891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000842059 RMS 0.000255605 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= -3.76D-04 DEPred=-3.56D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 8.4853D-01 2.5703D-01 Trust test= 1.05D+00 RLast= 8.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01272 0.01620 Eigenvalues --- 0.01843 0.01963 0.02914 0.03162 0.03711 Eigenvalues --- 0.04252 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05488 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08307 Eigenvalues --- 0.08389 0.08820 0.09071 0.09869 0.10130 Eigenvalues --- 0.11743 0.12150 0.12376 0.14939 0.16000 Eigenvalues --- 0.16846 0.18518 0.20510 0.23416 0.24226 Eigenvalues --- 0.25537 0.25598 0.27292 0.27654 0.28067 Eigenvalues --- 0.30090 0.32581 0.32905 0.33017 0.33094 Eigenvalues --- 0.33182 0.33195 0.33358 0.33381 0.33843 Eigenvalues --- 0.34079 0.35492 0.35897 0.36215 0.36480 Eigenvalues --- 0.37860 0.39054 0.51519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.22499209D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07086 -0.07086 Iteration 1 RMS(Cart)= 0.00573253 RMS(Int)= 0.00002360 Iteration 2 RMS(Cart)= 0.00002803 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52883 0.00035 0.00031 0.00051 0.00082 2.52965 R2 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R3 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05372 R4 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R5 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05372 R6 2.06571 0.00049 -0.00002 0.00126 0.00124 2.06695 R7 2.94189 0.00045 -0.00002 0.00166 0.00164 2.94354 R8 2.92421 0.00084 -0.00007 0.00328 0.00321 2.92742 R9 2.06571 0.00049 -0.00002 0.00126 0.00124 2.06695 R10 2.94189 0.00045 -0.00002 0.00166 0.00165 2.94354 R11 2.92421 0.00084 -0.00007 0.00328 0.00321 2.92742 R12 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R13 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R14 2.94182 -0.00027 0.00036 -0.00130 -0.00094 2.94088 R15 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R16 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R17 2.07540 0.00074 0.00051 0.00219 0.00270 2.07811 R18 2.06997 0.00071 0.00034 0.00209 0.00243 2.07240 R19 2.67204 -0.00006 -0.00107 -0.00047 -0.00154 2.67050 R20 2.67204 -0.00006 -0.00107 -0.00047 -0.00154 2.67050 R21 2.69759 -0.00071 -0.00112 -0.00205 -0.00317 2.69442 R22 2.69759 -0.00071 -0.00112 -0.00205 -0.00317 2.69442 R23 2.07112 0.00058 0.00007 0.00161 0.00168 2.07280 R24 2.93183 0.00063 0.00018 0.00270 0.00288 2.93471 R25 2.07112 0.00058 0.00007 0.00161 0.00168 2.07280 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.16796 -0.00028 -0.00091 -0.00193 -0.00284 2.16512 A3 2.11826 0.00021 0.00078 0.00183 0.00261 2.12087 A4 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A5 2.16795 -0.00028 -0.00091 -0.00193 -0.00284 2.16512 A6 2.11826 0.00021 0.00078 0.00183 0.00261 2.12087 A7 1.96459 0.00001 0.00023 -0.00036 -0.00013 1.96445 A8 1.88863 -0.00017 0.00018 -0.00060 -0.00043 1.88820 A9 1.90092 0.00010 -0.00009 0.00045 0.00036 1.90128 A10 1.93877 0.00006 -0.00001 -0.00020 -0.00020 1.93857 A11 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A12 1.85043 0.00011 -0.00048 0.00113 0.00065 1.85108 A13 1.96459 0.00001 0.00023 -0.00036 -0.00013 1.96445 A14 1.88862 -0.00017 0.00018 -0.00060 -0.00042 1.88820 A15 1.90093 0.00010 -0.00009 0.00045 0.00036 1.90129 A16 1.93877 0.00006 -0.00001 -0.00020 -0.00020 1.93857 A17 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A18 1.85043 0.00011 -0.00048 0.00113 0.00065 1.85108 A19 1.91158 0.00001 -0.00027 0.00043 0.00016 1.91174 A20 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A21 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A22 1.86420 0.00004 0.00041 0.00051 0.00092 1.86512 A23 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A24 1.93871 -0.00022 0.00008 -0.00196 -0.00187 1.93683 A25 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A26 1.90488 0.00016 -0.00024 0.00208 0.00184 1.90672 A27 1.91157 0.00001 -0.00027 0.00043 0.00016 1.91173 A28 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A29 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A30 1.86420 0.00004 0.00041 0.00051 0.00092 1.86512 A31 1.92305 -0.00013 -0.00223 -0.00169 -0.00391 1.91914 A32 1.92943 0.00011 0.00038 0.00008 0.00047 1.92990 A33 1.92943 0.00011 0.00038 0.00008 0.00047 1.92990 A34 1.89792 0.00027 0.00062 0.00139 0.00202 1.89994 A35 1.89792 0.00027 0.00062 0.00139 0.00202 1.89993 A36 1.88518 -0.00063 0.00030 -0.00120 -0.00093 1.88426 A37 1.89162 0.00063 0.00012 0.00442 0.00451 1.89613 A38 1.89161 0.00063 0.00012 0.00442 0.00451 1.89613 A39 1.98567 0.00044 0.00001 0.00326 0.00328 1.98896 A40 1.90747 0.00001 -0.00050 0.00027 -0.00023 1.90723 A41 1.91253 -0.00016 0.00013 -0.00096 -0.00082 1.91170 A42 1.87049 -0.00010 0.00105 -0.00092 0.00014 1.87063 A43 1.83175 -0.00026 -0.00016 -0.00082 -0.00100 1.83075 A44 1.95577 0.00007 -0.00052 -0.00086 -0.00137 1.95440 A45 1.98569 0.00044 0.00001 0.00326 0.00328 1.98896 A46 1.91253 -0.00016 0.00013 -0.00096 -0.00082 1.91170 A47 1.90746 0.00001 -0.00050 0.00027 -0.00023 1.90723 A48 1.83175 -0.00026 -0.00016 -0.00082 -0.00100 1.83075 A49 1.87049 -0.00010 0.00105 -0.00092 0.00014 1.87063 A50 1.95577 0.00007 -0.00052 -0.00086 -0.00137 1.95440 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14026 -0.00001 0.00005 0.00139 0.00144 -3.14149 D3 -3.14026 0.00001 -0.00005 -0.00139 -0.00144 3.14149 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12466 0.00003 0.00007 0.00050 0.00056 3.12522 D6 -1.00924 -0.00001 0.00033 -0.00042 -0.00008 -1.00932 D7 0.99486 0.00008 -0.00019 0.00083 0.00064 0.99550 D8 -0.01823 0.00002 0.00012 0.00184 0.00195 -0.01627 D9 2.13106 -0.00002 0.00038 0.00092 0.00131 2.13237 D10 -2.14803 0.00007 -0.00014 0.00218 0.00203 -2.14599 D11 -3.12466 -0.00003 -0.00007 -0.00049 -0.00056 -3.12522 D12 1.00923 0.00001 -0.00033 0.00042 0.00009 1.00932 D13 -0.99486 -0.00008 0.00019 -0.00083 -0.00064 -0.99550 D14 0.01822 -0.00002 -0.00012 -0.00184 -0.00195 0.01627 D15 -2.13107 0.00002 -0.00038 -0.00092 -0.00131 -2.13237 D16 2.14802 -0.00007 0.00014 -0.00217 -0.00203 2.14599 D17 -0.95597 0.00001 0.00033 -0.00030 0.00003 -0.95593 D18 1.16806 -0.00013 0.00034 -0.00142 -0.00108 1.16698 D19 -3.07991 0.00001 0.00055 0.00062 0.00117 -3.07875 D20 -3.12083 0.00008 -0.00007 0.00069 0.00063 -3.12020 D21 -0.99680 -0.00006 -0.00006 -0.00043 -0.00049 -0.99729 D22 1.03841 0.00008 0.00015 0.00161 0.00176 1.04017 D23 1.08105 0.00010 0.00006 0.00051 0.00058 1.08163 D24 -3.07811 -0.00004 0.00007 -0.00061 -0.00054 -3.07865 D25 -1.04290 0.00010 0.00028 0.00143 0.00171 -1.04119 D26 -1.09908 0.00010 -0.00008 -0.00015 -0.00022 -1.09930 D27 3.09439 -0.00007 -0.00108 -0.00130 -0.00238 3.09202 D28 0.94508 -0.00005 -0.00019 0.00021 0.00002 0.94510 D29 1.05954 0.00012 0.00023 -0.00051 -0.00027 1.05927 D30 -1.03017 -0.00005 -0.00077 -0.00166 -0.00243 -1.03260 D31 3.10370 -0.00004 0.00012 -0.00015 -0.00003 3.10367 D32 -3.12781 0.00020 0.00002 -0.00026 -0.00023 -3.12804 D33 1.06567 0.00003 -0.00098 -0.00141 -0.00239 1.06327 D34 -1.08364 0.00004 -0.00009 0.00010 0.00000 -1.08364 D35 3.07994 -0.00001 -0.00055 -0.00063 -0.00118 3.07876 D36 -1.16803 0.00013 -0.00034 0.00141 0.00107 -1.16697 D37 0.95599 -0.00001 -0.00033 0.00029 -0.00005 0.95595 D38 -1.03839 -0.00008 -0.00015 -0.00162 -0.00177 -1.04016 D39 0.99682 0.00006 0.00006 0.00042 0.00048 0.99730 D40 3.12085 -0.00008 0.00007 -0.00070 -0.00064 3.12021 D41 1.04292 -0.00010 -0.00028 -0.00144 -0.00172 1.04120 D42 3.07813 0.00004 -0.00007 0.00060 0.00053 3.07866 D43 -1.08103 -0.00010 -0.00006 -0.00052 -0.00059 -1.08162 D44 1.09911 -0.00010 0.00008 0.00014 0.00020 1.09932 D45 -0.94505 0.00005 0.00019 -0.00022 -0.00003 -0.94508 D46 -3.09436 0.00007 0.00108 0.00129 0.00236 -3.09200 D47 -1.05951 -0.00012 -0.00023 0.00050 0.00026 -1.05925 D48 -3.10368 0.00004 -0.00012 0.00014 0.00002 -3.10365 D49 1.03020 0.00005 0.00077 0.00165 0.00242 1.03262 D50 3.12784 -0.00020 -0.00002 0.00025 0.00023 3.12806 D51 1.08367 -0.00004 0.00009 -0.00010 -0.00001 1.08366 D52 -1.06564 -0.00003 0.00098 0.00141 0.00239 -1.06325 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 -2.10352 -0.00009 0.00019 -0.00132 -0.00113 -2.10465 D55 2.10961 0.00002 -0.00033 -0.00008 -0.00041 2.10920 D56 -2.10965 -0.00002 0.00033 0.00009 0.00043 -2.10922 D57 2.07004 -0.00011 0.00052 -0.00123 -0.00071 2.06933 D58 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D59 2.10348 0.00009 -0.00019 0.00134 0.00115 2.10463 D60 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D61 -2.07008 0.00011 -0.00052 0.00125 0.00073 -2.06935 D62 -1.71057 -0.00008 -0.00129 -0.01228 -0.01356 -1.72413 D63 2.45931 -0.00016 0.00083 -0.01114 -0.01031 2.44900 D64 0.40247 -0.00028 -0.00041 -0.01289 -0.01330 0.38917 D65 1.71054 0.00008 0.00129 0.01229 0.01357 1.72412 D66 -2.45934 0.00016 -0.00082 0.01115 0.01032 -2.44902 D67 -0.40249 0.00028 0.00041 0.01290 0.01330 -0.38918 D68 1.84996 -0.00005 0.00036 0.00738 0.00775 1.85771 D69 -2.32269 0.00017 0.00047 0.00912 0.00960 -2.31309 D70 -0.24055 0.00007 0.00030 0.00727 0.00758 -0.23297 D71 -1.84991 0.00005 -0.00036 -0.00740 -0.00776 -1.85768 D72 0.24061 -0.00007 -0.00030 -0.00729 -0.00760 0.23301 D73 2.32274 -0.00017 -0.00047 -0.00913 -0.00962 2.31312 D74 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D75 -2.13865 -0.00029 0.00001 -0.00287 -0.00286 -2.14151 D76 2.12047 -0.00005 -0.00089 -0.00088 -0.00177 2.11870 D77 2.13859 0.00029 -0.00001 0.00289 0.00288 2.14147 D78 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D79 -2.02410 0.00024 -0.00090 0.00200 0.00110 -2.02299 D80 -2.12052 0.00005 0.00089 0.00089 0.00178 -2.11873 D81 2.02404 -0.00024 0.00090 -0.00198 -0.00108 2.02296 D82 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.045108 0.001800 NO RMS Displacement 0.005732 0.001200 NO Predicted change in Energy=-3.081649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357185 -0.320048 0.018324 2 6 0 0.357197 -1.658680 0.018282 3 6 0 0.460891 -2.283749 -1.353893 4 6 0 0.460873 0.305109 -1.353812 5 1 0 0.289236 0.288463 0.916208 6 1 0 0.289257 -2.267248 0.916129 7 1 0 0.441713 -3.376824 -1.319520 8 1 0 0.441681 1.398181 -1.319372 9 6 0 1.767875 -0.211167 -2.025745 10 1 0 1.833022 0.178931 -3.049363 11 1 0 2.632211 0.180375 -1.481299 12 6 0 1.767881 -1.767415 -2.025801 13 1 0 2.632228 -2.158990 -1.481396 14 1 0 1.833017 -2.157439 -3.049448 15 6 0 -2.613518 -0.989327 -1.194661 16 1 0 -2.508438 -0.989342 -0.100007 17 1 0 -3.675369 -0.989328 -1.468789 18 8 0 -1.997696 -2.132301 -1.752707 19 8 0 -1.997711 0.153669 -1.752677 20 6 0 -0.705712 -1.765792 -2.231695 21 1 0 -0.607054 -2.176286 -3.244070 22 6 0 -0.705715 -0.212809 -2.231656 23 1 0 -0.607041 0.197737 -3.244008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338632 0.000000 3 C 2.397886 1.511399 0.000000 4 C 1.511399 2.397886 2.588858 0.000000 5 H 1.086784 2.145287 3.434982 2.276561 0.000000 6 H 2.145287 1.086784 2.276561 3.434982 2.555712 7 H 3.337791 2.179191 1.093783 3.682142 4.296052 8 H 2.179192 3.337791 3.682142 1.093783 2.500506 9 C 2.485984 2.874605 2.540707 1.557654 3.330329 10 H 3.440607 3.868504 3.289705 2.184858 4.256880 11 H 2.770386 3.287333 3.286757 2.178651 3.353991 12 C 2.874609 2.485986 1.557654 2.540707 3.881809 13 H 3.287352 2.770399 2.178653 3.286767 4.150680 14 H 3.868502 3.440607 2.184856 3.289696 4.908373 15 C 3.277856 3.277867 3.339591 3.339577 3.809790 16 H 2.945123 2.945143 3.473418 3.473390 3.239207 17 H 4.349820 4.349828 4.335594 4.335584 4.799902 18 O 3.459231 2.984333 2.495324 3.484917 4.267701 19 O 2.984357 3.459262 3.484933 2.495329 3.517278 20 C 2.877935 2.490712 1.549122 2.533817 3.888339 21 H 3.875382 3.441022 2.173666 3.297099 4.917951 22 C 2.490716 2.877941 2.533817 1.549122 3.339200 23 H 3.441023 3.875380 3.297088 2.173663 4.256635 6 7 8 9 10 6 H 0.000000 7 H 2.500505 0.000000 8 H 4.296052 4.775004 0.000000 9 C 3.881804 3.504118 2.201761 0.000000 10 H 4.908373 4.191836 2.532838 1.097367 0.000000 11 H 4.150657 4.180684 2.511513 1.093985 1.759980 12 C 3.330332 2.201761 3.504118 1.556248 2.200042 13 H 3.354006 2.511509 4.180695 2.199417 2.926282 14 H 4.256883 2.532840 4.191827 2.200042 2.336370 15 C 3.809806 3.879454 3.879431 4.526901 4.957465 16 H 3.239239 3.986310 3.986266 4.754038 5.376973 17 H 4.799914 4.761595 4.761578 5.526721 5.848540 18 O 3.517251 2.772581 4.313078 4.236134 4.658059 19 O 4.267738 4.313096 2.772579 3.793061 4.044323 20 C 3.339194 2.178089 3.487057 2.928806 3.300863 21 H 4.256630 2.499019 4.192984 3.314558 3.396900 22 C 3.888347 3.487058 2.178089 2.482146 2.695792 23 H 4.917951 4.192973 2.499021 2.700295 2.447887 11 12 13 14 15 11 H 0.000000 12 C 2.199417 0.000000 13 H 2.339364 1.093985 0.000000 14 H 2.926290 1.097367 1.759979 0.000000 15 C 5.382196 4.526905 5.382209 4.957459 0.000000 16 H 5.449998 4.754049 5.450024 5.376978 1.099686 17 H 6.415133 5.526722 6.415142 5.848529 1.096665 18 O 5.182488 3.793059 4.637944 4.044322 1.413167 19 O 4.637946 4.236136 5.182502 4.658038 1.413166 20 C 3.936037 2.482148 3.443747 2.695784 2.306092 21 H 4.376534 2.700309 3.687854 2.447893 3.104005 22 C 3.443746 2.928797 3.936035 3.300838 2.306089 23 H 3.687845 3.314530 4.376509 3.396851 3.104012 16 17 18 19 20 16 H 0.000000 17 H 1.798692 0.000000 18 O 2.073314 2.049776 0.000000 19 O 2.073315 2.049773 2.285970 0.000000 20 C 2.897722 3.162877 1.425827 2.362848 0.000000 21 H 3.861247 3.738322 2.039604 3.096267 1.096878 22 C 2.897713 3.162877 2.362849 1.425827 1.552982 23 H 3.861244 3.738337 3.096285 2.039601 2.211325 21 22 23 21 H 0.000000 22 C 2.211324 0.000000 23 H 2.374023 1.096877 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636714 0.669293 1.480466 2 6 0 0.636724 -0.669339 1.480445 3 6 0 0.730999 -1.294430 0.107601 4 6 0 0.730985 1.294428 0.107641 5 1 0 0.574929 1.277818 2.378786 6 1 0 0.574946 -1.277893 2.378747 7 1 0 0.712057 -2.387504 0.142122 8 1 0 0.712031 2.387500 0.142195 9 6 0 2.033345 0.778140 -0.573236 10 1 0 2.091467 1.168222 -1.597283 11 1 0 2.901397 1.169689 -0.034740 12 6 0 2.033349 -0.778108 -0.573268 13 1 0 2.901411 -1.169675 -0.034800 14 1 0 2.091459 -1.168148 -1.597332 15 6 0 -2.342243 -0.000002 0.287905 16 1 0 -2.229654 0.000000 1.381813 17 1 0 -3.405951 -0.000006 0.021070 18 8 0 -1.730267 -1.142985 -0.274335 19 8 0 -1.730279 1.142985 -0.274341 20 6 0 -0.441599 -0.776485 -0.762184 21 1 0 -0.349890 -1.186995 -1.775205 22 6 0 -0.441600 0.776497 -0.762169 23 1 0 -0.349875 1.187028 -1.775180 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401328 1.1612072 1.0588820 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 674.8122221562 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= 9.02D-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 0.000003 -0.000689 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.585701152 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000129583 0.000142106 -0.000074549 2 6 -0.000129650 -0.000142039 -0.000074553 3 6 0.000090833 -0.000002510 0.000342444 4 6 0.000090852 0.000002548 0.000342401 5 1 0.000003215 -0.000024905 -0.000075780 6 1 0.000003226 0.000024904 -0.000075758 7 1 0.000005130 -0.000089817 -0.000029131 8 1 0.000005169 0.000089819 -0.000029079 9 6 -0.000248859 -0.000136011 -0.000059032 10 1 0.000038250 0.000046471 -0.000024086 11 1 0.000018521 0.000069999 0.000044196 12 6 -0.000248863 0.000136021 -0.000059224 13 1 0.000018441 -0.000069992 0.000044295 14 1 0.000038344 -0.000046431 -0.000024100 15 6 -0.000237689 -0.000000163 0.000266232 16 1 0.000109608 0.000000040 0.000056823 17 1 0.000062517 -0.000000085 -0.000269578 18 8 0.000520255 -0.000195463 0.000153492 19 8 0.000520508 0.000195709 0.000153926 20 6 -0.000250491 -0.000270140 -0.000238158 21 1 -0.000014653 -0.000035495 -0.000066134 22 6 -0.000250357 0.000270051 -0.000238404 23 1 -0.000014724 0.000035383 -0.000066244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520508 RMS 0.000163235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388373 RMS 0.000088137 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= -3.04D-05 DEPred=-3.08D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 8.4853D-01 1.2368D-01 Trust test= 9.85D-01 RLast= 4.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01056 0.01165 0.01621 Eigenvalues --- 0.01839 0.01966 0.03038 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04607 0.04833 0.04886 Eigenvalues --- 0.04944 0.05006 0.05551 0.06534 0.06860 Eigenvalues --- 0.07468 0.07565 0.07737 0.07811 0.08230 Eigenvalues --- 0.08376 0.08838 0.09659 0.10132 0.10205 Eigenvalues --- 0.11744 0.12148 0.12401 0.15055 0.16000 Eigenvalues --- 0.16865 0.18519 0.21720 0.23600 0.24235 Eigenvalues --- 0.25344 0.25538 0.27288 0.28068 0.28742 Eigenvalues --- 0.29834 0.32507 0.32905 0.33017 0.33090 Eigenvalues --- 0.33193 0.33195 0.33347 0.33381 0.33757 Eigenvalues --- 0.33926 0.34908 0.35915 0.36215 0.36246 Eigenvalues --- 0.37277 0.39081 0.51349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.96976921D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98031 0.03867 -0.01898 Iteration 1 RMS(Cart)= 0.00123399 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52965 0.00013 0.00007 0.00019 0.00026 2.52990 R2 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R3 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R5 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R6 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R7 2.94354 -0.00011 -0.00004 -0.00024 -0.00028 2.94326 R8 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R9 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R10 2.94354 -0.00011 -0.00004 -0.00024 -0.00028 2.94326 R11 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R12 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R13 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06758 R14 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R15 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06758 R16 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R17 2.07811 0.00007 0.00008 0.00041 0.00050 2.07860 R18 2.07240 0.00001 0.00004 0.00024 0.00029 2.07269 R19 2.67050 0.00021 -0.00026 0.00042 0.00016 2.67066 R20 2.67050 0.00021 -0.00026 0.00042 0.00016 2.67066 R21 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R22 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R23 2.07280 0.00007 -0.00001 0.00037 0.00035 2.07315 R24 2.93471 0.00026 -0.00001 0.00178 0.00178 2.93649 R25 2.07280 0.00007 -0.00001 0.00037 0.00035 2.07315 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A2 2.16512 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A3 2.12087 -0.00004 0.00016 0.00004 0.00020 2.12107 A4 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A5 2.16512 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A6 2.12087 -0.00004 0.00016 0.00004 0.00020 2.12107 A7 1.96445 0.00001 0.00006 0.00027 0.00033 1.96478 A8 1.88820 0.00005 0.00006 0.00069 0.00074 1.88894 A9 1.90128 -0.00006 -0.00003 -0.00081 -0.00084 1.90044 A10 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A11 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A12 1.85108 -0.00005 -0.00014 -0.00006 -0.00021 1.85087 A13 1.96445 0.00001 0.00006 0.00027 0.00033 1.96479 A14 1.88820 0.00005 0.00006 0.00069 0.00075 1.88894 A15 1.90129 -0.00006 -0.00003 -0.00081 -0.00084 1.90045 A16 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A17 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A18 1.85108 -0.00005 -0.00014 -0.00006 -0.00021 1.85087 A19 1.91174 0.00000 -0.00008 0.00024 0.00016 1.91190 A20 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A21 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A22 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86495 A23 1.93419 0.00003 0.00000 0.00021 0.00020 1.93440 A24 1.93683 0.00000 0.00006 -0.00012 -0.00006 1.93678 A25 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A26 1.90672 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A27 1.91173 0.00000 -0.00008 0.00024 0.00016 1.91190 A28 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A29 1.93419 0.00003 0.00000 0.00021 0.00020 1.93440 A30 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86495 A31 1.91914 0.00019 -0.00052 0.00141 0.00089 1.92003 A32 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92987 A33 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92987 A34 1.89994 -0.00009 0.00013 -0.00087 -0.00074 1.89919 A35 1.89993 -0.00009 0.00013 -0.00087 -0.00074 1.89919 A36 1.88426 0.00010 0.00010 0.00052 0.00062 1.88487 A37 1.89613 -0.00012 -0.00006 0.00091 0.00086 1.89698 A38 1.89613 -0.00012 -0.00006 0.00092 0.00086 1.89698 A39 1.98896 -0.00023 -0.00006 -0.00199 -0.00205 1.98690 A40 1.90723 0.00009 -0.00013 0.00091 0.00078 1.90802 A41 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A42 1.87063 0.00007 0.00028 0.00062 0.00090 1.87153 A43 1.83075 0.00008 -0.00002 0.00006 0.00003 1.83078 A44 1.95440 -0.00002 -0.00011 0.00061 0.00050 1.95490 A45 1.98896 -0.00023 -0.00006 -0.00199 -0.00205 1.98691 A46 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A47 1.90723 0.00009 -0.00013 0.00091 0.00078 1.90801 A48 1.83075 0.00008 -0.00002 0.00006 0.00003 1.83078 A49 1.87063 0.00007 0.00028 0.00063 0.00091 1.87153 A50 1.95440 -0.00002 -0.00011 0.00061 0.00050 1.95490 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14149 -0.00004 -0.00001 -0.00002 -0.00004 -3.14153 D3 3.14149 0.00004 0.00001 0.00003 0.00004 3.14153 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D6 -1.00932 0.00010 0.00009 0.00091 0.00101 -1.00831 D7 0.99550 0.00003 -0.00006 0.00079 0.00072 0.99622 D8 -0.01627 -0.00002 -0.00001 0.00025 0.00024 -0.01603 D9 2.13237 0.00006 0.00008 0.00089 0.00097 2.13334 D10 -2.14599 0.00000 -0.00008 0.00076 0.00068 -2.14531 D11 -3.12522 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D12 1.00932 -0.00010 -0.00009 -0.00092 -0.00101 1.00831 D13 -0.99550 -0.00003 0.00006 -0.00079 -0.00072 -0.99622 D14 0.01627 0.00002 0.00001 -0.00025 -0.00024 0.01603 D15 -2.13237 -0.00006 -0.00008 -0.00089 -0.00097 -2.13334 D16 2.14599 0.00000 0.00008 -0.00076 -0.00068 2.14530 D17 -0.95593 0.00009 0.00009 0.00083 0.00092 -0.95501 D18 1.16698 0.00008 0.00011 0.00064 0.00075 1.16773 D19 -3.07875 0.00003 0.00012 0.00029 0.00042 -3.07833 D20 -3.12020 0.00002 -0.00003 0.00003 0.00000 -3.12019 D21 -0.99729 0.00000 -0.00001 -0.00016 -0.00017 -0.99745 D22 1.04017 -0.00004 0.00001 -0.00050 -0.00050 1.03967 D23 1.08163 0.00002 0.00001 0.00020 0.00021 1.08183 D24 -3.07865 0.00000 0.00003 0.00001 0.00004 -3.07861 D25 -1.04119 -0.00004 0.00004 -0.00034 -0.00029 -1.04148 D26 -1.09930 0.00005 -0.00002 0.00180 0.00179 -1.09751 D27 3.09202 0.00004 -0.00024 0.00167 0.00143 3.09344 D28 0.94510 0.00001 -0.00005 0.00046 0.00041 0.94551 D29 1.05927 0.00004 0.00007 0.00154 0.00161 1.06088 D30 -1.03260 0.00003 -0.00016 0.00141 0.00125 -1.03135 D31 3.10367 0.00000 0.00003 0.00020 0.00024 3.10390 D32 -3.12804 0.00005 0.00001 0.00143 0.00144 -3.12660 D33 1.06327 0.00004 -0.00022 0.00129 0.00108 1.06435 D34 -1.08364 0.00001 -0.00002 0.00009 0.00006 -1.08358 D35 3.07876 -0.00003 -0.00012 -0.00030 -0.00042 3.07834 D36 -1.16697 -0.00008 -0.00011 -0.00064 -0.00076 -1.16772 D37 0.95595 -0.00009 -0.00009 -0.00084 -0.00093 0.95502 D38 -1.04016 0.00004 -0.00001 0.00050 0.00049 -1.03967 D39 0.99730 0.00000 0.00001 0.00015 0.00016 0.99746 D40 3.12021 -0.00002 0.00003 -0.00004 -0.00001 3.12020 D41 1.04120 0.00004 -0.00004 0.00033 0.00029 1.04149 D42 3.07866 0.00000 -0.00003 -0.00001 -0.00004 3.07862 D43 -1.08162 -0.00002 -0.00001 -0.00021 -0.00021 -1.08183 D44 1.09932 -0.00005 0.00002 -0.00181 -0.00179 1.09752 D45 -0.94508 -0.00001 0.00005 -0.00047 -0.00042 -0.94550 D46 -3.09200 -0.00004 0.00024 -0.00167 -0.00143 -3.09343 D47 -1.05925 -0.00004 -0.00007 -0.00155 -0.00161 -1.06087 D48 -3.10365 0.00000 -0.00003 -0.00021 -0.00024 -3.10389 D49 1.03262 -0.00003 0.00016 -0.00141 -0.00125 1.03137 D50 3.12806 -0.00005 -0.00001 -0.00143 -0.00144 3.12662 D51 1.08366 -0.00001 0.00002 -0.00010 -0.00007 1.08359 D52 -1.06325 -0.00004 0.00022 -0.00130 -0.00108 -1.06434 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D54 -2.10465 0.00005 0.00007 0.00030 0.00038 -2.10427 D55 2.10920 0.00004 -0.00008 0.00057 0.00049 2.10969 D56 -2.10922 -0.00004 0.00008 -0.00056 -0.00048 -2.10970 D57 2.06933 0.00001 0.00015 -0.00026 -0.00011 2.06922 D58 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D59 2.10463 -0.00005 -0.00007 -0.00029 -0.00037 2.10426 D60 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D61 -2.06935 -0.00001 -0.00015 0.00027 0.00012 -2.06924 D62 -1.72413 -0.00001 -0.00008 -0.00554 -0.00562 -1.72975 D63 2.44900 -0.00016 0.00042 -0.00665 -0.00622 2.44278 D64 0.38917 -0.00005 0.00015 -0.00543 -0.00528 0.38389 D65 1.72412 0.00001 0.00008 0.00554 0.00562 1.72974 D66 -2.44902 0.00016 -0.00042 0.00665 0.00623 -2.44279 D67 -0.38918 0.00005 -0.00015 0.00543 0.00528 -0.38390 D68 1.85771 -0.00004 -0.00006 0.00185 0.00179 1.85950 D69 -2.31309 -0.00002 -0.00006 0.00219 0.00212 -2.31097 D70 -0.23297 0.00004 -0.00007 0.00322 0.00315 -0.22982 D71 -1.85768 0.00004 0.00006 -0.00186 -0.00180 -1.85948 D72 0.23301 -0.00004 0.00007 -0.00323 -0.00316 0.22984 D73 2.31312 0.00002 0.00006 -0.00220 -0.00214 2.31099 D74 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D75 -2.14151 0.00023 0.00006 0.00248 0.00254 -2.13897 D76 2.11870 0.00010 -0.00020 0.00140 0.00120 2.11990 D77 2.14147 -0.00023 -0.00006 -0.00247 -0.00252 2.13895 D78 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D79 -2.02299 -0.00013 -0.00026 -0.00107 -0.00133 -2.02432 D80 -2.11873 -0.00010 0.00020 -0.00139 -0.00119 -2.11992 D81 2.02296 0.00013 0.00026 0.00108 0.00134 2.02430 D82 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005627 0.001800 NO RMS Displacement 0.001234 0.001200 NO Predicted change in Energy=-4.922963D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356256 -0.319979 0.017660 2 6 0 0.356265 -1.658746 0.017619 3 6 0 0.461308 -2.283983 -1.354003 4 6 0 0.461294 0.305344 -1.353923 5 1 0 0.287427 0.288077 0.915621 6 1 0 0.287443 -2.266858 0.915542 7 1 0 0.442383 -3.377235 -1.319738 8 1 0 0.442357 1.398593 -1.319591 9 6 0 1.767869 -0.211228 -2.026115 10 1 0 1.833212 0.179100 -3.049701 11 1 0 2.632282 0.180302 -1.481525 12 6 0 1.767875 -1.767355 -2.026167 13 1 0 2.632296 -2.158916 -1.481611 14 1 0 1.833213 -2.157614 -3.049780 15 6 0 -2.612664 -0.989330 -1.193542 16 1 0 -2.510770 -0.989352 -0.098322 17 1 0 -3.673607 -0.989329 -1.471766 18 8 0 -1.995579 -2.132626 -1.749746 19 8 0 -1.995591 0.153994 -1.749702 20 6 0 -0.705504 -1.766260 -2.231840 21 1 0 -0.608124 -2.177332 -3.244306 22 6 0 -0.705508 -0.212338 -2.231798 23 1 0 -0.608120 0.198791 -3.244240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338767 0.000000 3 C 2.397876 1.511060 0.000000 4 C 1.511060 2.397876 2.589327 0.000000 5 H 1.086648 2.145056 3.434664 2.276260 0.000000 6 H 2.145056 1.086648 2.276260 3.434664 2.554935 7 H 3.338093 2.179253 1.093952 3.682786 4.295969 8 H 2.179253 3.338093 3.682786 1.093952 2.500685 9 C 2.486260 2.874853 2.540698 1.557506 3.330889 10 H 3.440811 3.868785 3.290029 2.184893 4.257359 11 H 2.770944 3.287824 3.286653 2.178327 3.355036 12 C 2.874856 2.486262 1.557506 2.540698 3.882093 13 H 3.287835 2.770952 2.178328 3.286659 4.151253 14 H 3.868785 3.440811 2.184892 3.290023 4.908693 15 C 3.275596 3.275602 3.339338 3.339329 3.806687 16 H 2.946413 2.946424 3.476500 3.476483 3.238798 17 H 4.348128 4.348133 4.334458 4.334452 4.798039 18 O 3.455509 2.979817 2.493154 3.483762 4.263344 19 O 2.979833 3.455528 3.483772 2.493158 3.511993 20 C 2.877379 2.489774 1.549221 2.534501 3.887508 21 H 3.875592 3.440803 2.174466 3.298618 4.917849 22 C 2.489777 2.877383 2.534502 1.549221 3.338050 23 H 3.440804 3.875591 3.298611 2.174465 4.256104 6 7 8 9 10 6 H 0.000000 7 H 2.500684 0.000000 8 H 4.295969 4.775828 0.000000 9 C 3.882089 3.504209 2.201745 0.000000 10 H 4.908693 4.192218 2.532770 1.097431 0.000000 11 H 4.151240 4.180658 2.511221 1.094114 1.760026 12 C 3.330891 2.201745 3.504209 1.556127 2.200131 13 H 3.355045 2.511219 4.180664 2.199365 2.926390 14 H 4.257361 2.532771 4.192212 2.200131 2.336713 15 C 3.806696 3.879604 3.879590 4.526332 4.957456 16 H 3.238817 3.989355 3.989328 4.756953 5.380157 17 H 4.798046 4.760944 4.760934 5.524709 5.846381 18 O 3.511975 2.770851 4.312548 4.234582 4.657639 19 O 4.263367 4.312559 2.770851 3.791230 4.043559 20 C 3.338046 2.178259 3.487990 2.928825 3.301273 21 H 4.256100 2.499458 4.194673 3.315855 3.398642 22 C 3.887512 3.487991 2.178259 2.481915 2.695791 23 H 4.917849 4.194666 2.499460 2.701345 2.449150 11 12 13 14 15 11 H 0.000000 12 C 2.199365 0.000000 13 H 2.339218 1.094114 0.000000 14 H 2.926395 1.097431 1.760026 0.000000 15 C 5.381490 4.526335 5.381497 4.957452 0.000000 16 H 5.452735 4.756961 5.452751 5.380161 1.099950 17 H 6.413453 5.524709 6.413458 5.846374 1.096818 18 O 5.180606 3.791228 4.635710 4.043558 1.413252 19 O 4.635712 4.234583 5.180614 4.657626 1.413252 20 C 3.936101 2.481915 3.443534 2.695787 2.306283 21 H 4.377907 2.701354 3.688869 2.449155 3.104055 22 C 3.443533 2.928820 3.936100 3.301257 2.306281 23 H 3.688863 3.315838 4.377892 3.398612 3.104060 16 17 18 19 20 16 H 0.000000 17 H 1.799595 0.000000 18 O 2.073571 2.049434 0.000000 19 O 2.073572 2.049432 2.286620 0.000000 20 C 2.900770 3.160850 1.425108 2.363082 0.000000 21 H 3.863751 3.735028 2.039788 3.097416 1.097065 22 C 2.900765 3.160850 2.363083 1.425107 1.553922 23 H 3.863749 3.735037 3.097427 2.039786 2.212659 21 22 23 21 H 0.000000 22 C 2.212659 0.000000 23 H 2.376123 1.097064 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633701 0.669369 1.480119 2 6 0 0.633707 -0.669398 1.480106 3 6 0 0.730912 -1.294664 0.107920 4 6 0 0.730904 1.294663 0.107945 5 1 0 0.570004 1.277444 2.378446 6 1 0 0.570014 -1.277491 2.378421 7 1 0 0.712181 -2.387915 0.142315 8 1 0 0.712165 2.387913 0.142362 9 6 0 2.033616 0.778074 -0.571688 10 1 0 2.093112 1.168380 -1.595639 11 1 0 2.901127 1.169613 -0.032053 12 6 0 2.033619 -0.778054 -0.571708 13 1 0 2.901135 -1.169605 -0.032090 14 1 0 2.093108 -1.168333 -1.595669 15 6 0 -2.342091 -0.000001 0.285910 16 1 0 -2.233942 0.000000 1.380530 17 1 0 -3.404606 -0.000004 0.013751 18 8 0 -1.728195 -1.143310 -0.273786 19 8 0 -1.728203 1.143310 -0.273789 20 6 0 -0.440894 -0.776957 -0.763248 21 1 0 -0.349301 -1.188051 -1.776245 22 6 0 -0.440895 0.776965 -0.763239 23 1 0 -0.349291 1.188072 -1.776230 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401039 1.1622006 1.0594349 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 674.9018038804 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= 9.00D-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 0.000427 0.000001 Ang= 0.05 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) = -500.585707318 A.U. after 7 cycles NFock= 7 Conv=0.86D-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 -0.000024017 -0.000091321 0.000002526 2 6 -0.000023930 0.000091361 0.000002563 3 6 0.000076198 -0.000025315 0.000002450 4 6 0.000076245 0.000025365 0.000002451 5 1 -0.000011763 0.000043041 -0.000011249 6 1 -0.000011753 -0.000043060 -0.000011235 7 1 -0.000004307 0.000021785 -0.000017237 8 1 -0.000004300 -0.000021800 -0.000017229 9 6 -0.000058540 -0.000033860 0.000038797 10 1 0.000009776 0.000025276 0.000013934 11 1 -0.000006894 0.000022912 -0.000015956 12 6 -0.000058531 0.000033883 0.000038676 13 1 -0.000006934 -0.000022920 -0.000015888 14 1 0.000009818 -0.000025260 0.000013946 15 6 -0.000410302 -0.000000098 0.000180752 16 1 0.000072453 0.000000045 -0.000132290 17 1 0.000080256 -0.000000053 -0.000076931 18 8 0.000130695 -0.000126032 0.000144598 19 8 0.000130858 0.000126191 0.000144931 20 6 0.000018514 0.000046139 -0.000165098 21 1 -0.000001047 0.000042222 0.000021407 22 6 0.000018581 -0.000046200 -0.000165248 23 1 -0.000001076 -0.000042304 0.000021330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410302 RMS 0.000081676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130836 RMS 0.000031864 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= -6.17D-06 DEPred=-4.92D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 8.4853D-01 5.3379D-02 Trust test= 1.25D+00 RLast= 1.78D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00733 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04615 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05467 0.06535 0.06682 Eigenvalues --- 0.07457 0.07566 0.07740 0.07886 0.08383 Eigenvalues --- 0.08480 0.08778 0.09208 0.10140 0.10346 Eigenvalues --- 0.11747 0.12151 0.12551 0.15284 0.16000 Eigenvalues --- 0.16852 0.18523 0.21815 0.23928 0.24232 Eigenvalues --- 0.25538 0.25938 0.27253 0.28070 0.28816 Eigenvalues --- 0.29989 0.32704 0.32905 0.33017 0.33084 Eigenvalues --- 0.33195 0.33199 0.33362 0.33381 0.33873 Eigenvalues --- 0.34494 0.35549 0.35927 0.36215 0.37127 Eigenvalues --- 0.39092 0.39398 0.52134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.21695260D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39392 -0.35466 -0.06171 0.02245 Iteration 1 RMS(Cart)= 0.00118580 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52990 -0.00004 0.00003 0.00002 0.00005 2.52996 R2 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85529 R3 2.05347 0.00002 -0.00016 0.00012 -0.00005 2.05342 R4 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85529 R5 2.05347 0.00002 -0.00016 0.00012 -0.00005 2.05342 R6 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R7 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R8 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R9 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R10 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R11 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R12 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R13 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R14 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R15 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R16 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R17 2.07860 -0.00012 0.00014 -0.00038 -0.00024 2.07837 R18 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R19 2.67066 0.00013 0.00034 0.00009 0.00043 2.67109 R20 2.67066 0.00013 0.00034 0.00009 0.00043 2.67109 R21 2.69306 0.00005 -0.00031 0.00002 -0.00028 2.69278 R22 2.69306 0.00005 -0.00031 0.00002 -0.00028 2.69278 R23 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R24 2.93649 -0.00006 0.00076 -0.00054 0.00022 2.93671 R25 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 A1 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A2 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A3 2.12107 -0.00004 -0.00007 -0.00009 -0.00016 2.12091 A4 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A5 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A6 2.12107 -0.00004 -0.00007 -0.00009 -0.00016 2.12091 A7 1.96478 0.00001 0.00005 0.00014 0.00019 1.96498 A8 1.88894 0.00001 0.00022 0.00015 0.00037 1.88932 A9 1.90044 -0.00003 -0.00029 -0.00031 -0.00060 1.89985 A10 1.93855 0.00000 -0.00001 -0.00003 -0.00004 1.93851 A11 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A12 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A13 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A14 1.88894 0.00001 0.00022 0.00015 0.00037 1.88932 A15 1.90045 -0.00003 -0.00029 -0.00031 -0.00060 1.89985 A16 1.93855 0.00000 -0.00001 -0.00003 -0.00004 1.93851 A17 1.91632 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A18 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A19 1.91190 -0.00001 0.00016 -0.00025 -0.00010 1.91180 A20 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A21 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A22 1.86495 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A23 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A24 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A25 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A26 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A27 1.91190 -0.00001 0.00016 -0.00025 -0.00010 1.91180 A28 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A29 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A30 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A31 1.92003 0.00009 0.00090 0.00018 0.00108 1.92111 A32 1.92987 -0.00004 -0.00011 -0.00060 -0.00071 1.92916 A33 1.92987 -0.00004 -0.00011 -0.00060 -0.00071 1.92916 A34 1.89919 0.00002 -0.00041 0.00048 0.00007 1.89927 A35 1.89919 0.00002 -0.00041 0.00048 0.00007 1.89927 A36 1.88487 -0.00005 0.00011 0.00009 0.00020 1.88507 A37 1.89698 0.00001 0.00047 0.00059 0.00106 1.89804 A38 1.89698 0.00001 0.00047 0.00059 0.00106 1.89804 A39 1.98690 -0.00007 -0.00068 -0.00047 -0.00115 1.98575 A40 1.90802 0.00003 0.00046 0.00003 0.00049 1.90850 A41 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A42 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A43 1.83078 0.00003 0.00002 0.00016 0.00018 1.83096 A44 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A45 1.98691 -0.00007 -0.00069 -0.00047 -0.00116 1.98575 A46 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A47 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A48 1.83078 0.00003 0.00002 0.00016 0.00018 1.83096 A49 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A50 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14153 0.00000 0.00002 0.00057 0.00059 -3.14094 D3 3.14153 0.00000 -0.00002 -0.00057 -0.00059 3.14094 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D6 -1.00831 0.00001 0.00029 0.00007 0.00036 -1.00795 D7 0.99622 0.00002 0.00037 0.00018 0.00055 0.99678 D8 -0.01603 0.00000 0.00013 0.00046 0.00059 -0.01544 D9 2.13334 0.00001 0.00031 0.00063 0.00094 2.13428 D10 -2.14531 0.00002 0.00039 0.00074 0.00113 -2.14418 D11 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D12 1.00831 -0.00001 -0.00029 -0.00007 -0.00036 1.00795 D13 -0.99622 -0.00002 -0.00037 -0.00018 -0.00055 -0.99678 D14 0.01603 0.00000 -0.00013 -0.00045 -0.00059 0.01544 D15 -2.13334 -0.00001 -0.00031 -0.00063 -0.00094 -2.13428 D16 2.14530 -0.00002 -0.00039 -0.00073 -0.00113 2.14418 D17 -0.95501 0.00001 0.00026 0.00003 0.00029 -0.95472 D18 1.16773 0.00002 0.00015 0.00032 0.00047 1.16820 D19 -3.07833 0.00000 0.00004 -0.00001 0.00003 -3.07830 D20 -3.12019 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D21 -0.99745 0.00001 -0.00007 0.00005 -0.00001 -0.99746 D22 1.03967 -0.00002 -0.00017 -0.00028 -0.00045 1.03922 D23 1.08183 -0.00001 0.00008 -0.00017 -0.00009 1.08175 D24 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D25 -1.04148 -0.00002 -0.00014 -0.00021 -0.00035 -1.04183 D26 -1.09751 0.00002 0.00072 0.00028 0.00100 -1.09651 D27 3.09344 0.00001 0.00081 -0.00018 0.00063 3.09407 D28 0.94551 0.00002 0.00022 0.00023 0.00045 0.94597 D29 1.06088 0.00001 0.00055 0.00017 0.00072 1.06160 D30 -1.03135 0.00000 0.00064 -0.00029 0.00035 -1.03100 D31 3.10390 0.00001 0.00005 0.00012 0.00017 3.10408 D32 -3.12660 0.00001 0.00055 0.00017 0.00072 -3.12588 D33 1.06435 0.00000 0.00064 -0.00029 0.00035 1.06470 D34 -1.08358 0.00001 0.00005 0.00012 0.00017 -1.08341 D35 3.07834 0.00000 -0.00004 0.00001 -0.00003 3.07830 D36 -1.16772 -0.00002 -0.00015 -0.00032 -0.00047 -1.16819 D37 0.95502 -0.00001 -0.00026 -0.00004 -0.00030 0.95472 D38 -1.03967 0.00002 0.00017 0.00027 0.00045 -1.03922 D39 0.99746 -0.00001 0.00006 -0.00006 0.00001 0.99747 D40 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D41 1.04149 0.00002 0.00014 0.00021 0.00035 1.04184 D42 3.07862 0.00000 0.00003 -0.00012 -0.00009 3.07852 D43 -1.08183 0.00001 -0.00009 0.00017 0.00008 -1.08175 D44 1.09752 -0.00002 -0.00072 -0.00029 -0.00101 1.09652 D45 -0.94550 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D46 -3.09343 -0.00001 -0.00081 0.00018 -0.00064 -3.09407 D47 -1.06087 -0.00001 -0.00055 -0.00018 -0.00073 -1.06160 D48 -3.10389 -0.00001 -0.00006 -0.00012 -0.00018 -3.10407 D49 1.03137 0.00000 -0.00064 0.00029 -0.00036 1.03101 D50 3.12662 -0.00001 -0.00055 -0.00018 -0.00073 3.12589 D51 1.08359 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D52 -1.06434 0.00000 -0.00064 0.00029 -0.00036 -1.06469 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10427 0.00000 0.00004 -0.00007 -0.00002 -2.10430 D55 2.10969 0.00000 0.00028 -0.00021 0.00007 2.10976 D56 -2.10970 0.00000 -0.00028 0.00021 -0.00006 -2.10976 D57 2.06922 0.00000 -0.00023 0.00015 -0.00009 2.06913 D58 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10426 0.00000 -0.00004 0.00007 0.00003 2.10429 D60 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D61 -2.06924 0.00000 0.00024 -0.00014 0.00010 -2.06914 D62 -1.72975 0.00003 -0.00234 -0.00254 -0.00488 -1.73463 D63 2.44278 -0.00007 -0.00312 -0.00270 -0.00582 2.43696 D64 0.38389 -0.00007 -0.00247 -0.00358 -0.00605 0.37784 D65 1.72974 -0.00003 0.00234 0.00255 0.00488 1.73462 D66 -2.44279 0.00007 0.00312 0.00270 0.00583 -2.43696 D67 -0.38390 0.00007 0.00247 0.00359 0.00606 -0.37784 D68 1.85950 0.00002 0.00090 0.00200 0.00290 1.86240 D69 -2.31097 0.00003 0.00106 0.00216 0.00322 -2.30774 D70 -0.22982 0.00003 0.00144 0.00208 0.00353 -0.22630 D71 -1.85948 -0.00002 -0.00090 -0.00201 -0.00291 -1.86239 D72 0.22984 -0.00003 -0.00145 -0.00209 -0.00354 0.22631 D73 2.31099 -0.00003 -0.00107 -0.00216 -0.00323 2.30775 D74 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.13897 0.00006 0.00088 0.00044 0.00132 -2.13765 D76 2.11990 0.00002 0.00068 -0.00016 0.00052 2.12042 D77 2.13895 -0.00006 -0.00088 -0.00043 -0.00131 2.13764 D78 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D79 -2.02432 -0.00004 -0.00020 -0.00060 -0.00079 -2.02512 D80 -2.11992 -0.00002 -0.00068 0.00017 -0.00051 -2.12043 D81 2.02430 0.00004 0.00020 0.00060 0.00081 2.02511 D82 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008054 0.001800 NO RMS Displacement 0.001185 0.001200 YES Predicted change in Energy=-1.470109D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356582 -0.319963 0.017456 2 6 0 0.356589 -1.658759 0.017415 3 6 0 0.462016 -2.283961 -1.354076 4 6 0 0.462005 0.305323 -1.353997 5 1 0 0.286975 0.288219 0.915241 6 1 0 0.286987 -2.266997 0.915163 7 1 0 0.443110 -3.377252 -1.320020 8 1 0 0.443089 1.398612 -1.319874 9 6 0 1.768226 -0.211280 -2.026422 10 1 0 1.833374 0.179292 -3.049946 11 1 0 2.632773 0.180423 -1.482087 12 6 0 1.768232 -1.767306 -2.026471 13 1 0 2.632783 -2.159037 -1.482163 14 1 0 1.833380 -2.157812 -3.050020 15 6 0 -2.613780 -0.989332 -1.193281 16 1 0 -2.515032 -0.989361 -0.097898 17 1 0 -3.673603 -0.989329 -1.475683 18 8 0 -1.994366 -2.132889 -1.746927 19 8 0 -1.994377 0.154258 -1.746868 20 6 0 -0.705389 -1.766316 -2.231350 21 1 0 -0.609084 -2.177320 -3.243964 22 6 0 -0.705394 -0.212278 -2.231306 23 1 0 -0.609086 0.198785 -3.243894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338796 0.000000 3 C 2.397812 1.510953 0.000000 4 C 1.510953 2.397812 2.589284 0.000000 5 H 1.086623 2.145149 3.434610 2.276043 0.000000 6 H 2.145149 1.086623 2.276043 3.434610 2.555216 7 H 3.338164 2.179320 1.093985 3.682780 4.296096 8 H 2.179320 3.338164 3.682780 1.093985 2.500617 9 C 2.486360 2.874923 2.540519 1.557321 3.331214 10 H 3.440802 3.868854 3.290017 2.184670 4.257455 11 H 2.771292 3.288178 3.286603 2.178128 3.355826 12 C 2.874925 2.486361 1.557321 2.540520 3.882393 13 H 3.288182 2.771295 2.178128 3.286606 4.152039 14 H 3.868853 3.440803 2.184669 3.290015 4.908944 15 C 3.276735 3.276737 3.341024 3.341020 3.806886 16 H 2.950859 2.950863 3.480917 3.480910 3.241898 17 H 4.349702 4.349703 4.335228 4.335225 4.799461 18 O 3.453506 2.977363 2.492181 3.483250 4.260683 19 O 2.977370 3.453515 3.483254 2.492183 3.508467 20 C 2.876951 2.489239 1.549322 2.534609 3.886765 21 H 3.875454 3.440642 2.174926 3.298897 4.917397 22 C 2.489240 2.876953 2.534610 1.549322 3.337072 23 H 3.440642 3.875453 3.298894 2.174925 4.255506 6 7 8 9 10 6 H 0.000000 7 H 2.500617 0.000000 8 H 4.296096 4.775863 0.000000 9 C 3.882392 3.504042 2.201578 0.000000 10 H 4.908944 4.192193 2.532347 1.097448 0.000000 11 H 4.152034 4.180663 2.510978 1.094155 1.759893 12 C 3.331215 2.201578 3.504043 1.556026 2.200224 13 H 3.355829 2.510977 4.180665 2.199417 2.926564 14 H 4.257456 2.532348 4.192191 2.200224 2.337104 15 C 3.806890 3.881082 3.881076 4.527854 4.958838 16 H 3.241907 3.993270 3.993259 4.761398 5.384140 17 H 4.799464 4.761694 4.761690 5.524687 5.845577 18 O 3.508459 2.769834 4.312199 4.234123 4.657858 19 O 4.260693 4.312204 2.769834 3.790639 4.043552 20 C 3.337071 2.178230 3.488059 2.928976 3.301637 21 H 4.255505 2.499701 4.194815 3.316523 3.399539 22 C 3.886767 3.488060 2.178230 2.482090 2.696079 23 H 4.917397 4.194812 2.499702 2.702222 2.450227 11 12 13 14 15 11 H 0.000000 12 C 2.199417 0.000000 13 H 2.339461 1.094155 0.000000 14 H 2.926566 1.097448 1.759892 0.000000 15 C 5.383127 4.527855 5.383130 4.958836 0.000000 16 H 5.457496 4.761401 5.457502 5.384142 1.099824 17 H 6.413949 5.524688 6.413951 5.845575 1.096802 18 O 5.179959 3.790638 4.634792 4.043552 1.413478 19 O 4.634793 4.234124 5.179963 4.657853 1.413477 20 C 3.936307 2.482091 3.443676 2.696078 2.307217 21 H 4.378676 2.702226 3.689712 2.450229 3.104098 22 C 3.443675 2.928974 3.936307 3.301631 2.307216 23 H 3.689710 3.316515 4.378669 3.399527 3.104100 16 17 18 19 20 16 H 0.000000 17 H 1.800160 0.000000 18 O 2.073173 2.049667 0.000000 19 O 2.073173 2.049667 2.287147 0.000000 20 C 2.903461 3.159911 1.424958 2.363222 0.000000 21 H 3.865438 3.732213 2.040123 3.097836 1.097080 22 C 2.903459 3.159911 2.363222 1.424958 1.554038 23 H 3.865438 3.732218 3.097841 2.040122 2.212723 21 22 23 21 H 0.000000 22 C 2.212723 0.000000 23 H 2.376106 1.097080 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632557 0.669392 1.479914 2 6 0 0.632559 -0.669404 1.479908 3 6 0 0.731210 -1.294642 0.107930 4 6 0 0.731206 1.294641 0.107941 5 1 0 0.567386 1.277598 2.378016 6 1 0 0.567390 -1.277618 2.378005 7 1 0 0.712469 -2.387932 0.142108 8 1 0 0.712462 2.387931 0.142128 9 6 0 2.034089 0.778017 -0.570914 10 1 0 2.094183 1.168562 -1.594757 11 1 0 2.901315 1.169732 -0.030865 12 6 0 2.034090 -0.778009 -0.570922 13 1 0 2.901318 -1.169728 -0.030880 14 1 0 2.094181 -1.168542 -1.594770 15 6 0 -2.343751 0.000000 0.283880 16 1 0 -2.239594 0.000000 1.378761 17 1 0 -3.404955 -0.000002 0.006715 18 8 0 -1.727082 -1.143573 -0.272789 19 8 0 -1.727086 1.143573 -0.272790 20 6 0 -0.440512 -0.777017 -0.763582 21 1 0 -0.349210 -1.188048 -1.776648 22 6 0 -0.440512 0.777021 -0.763578 23 1 0 -0.349206 1.188058 -1.776641 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404761 1.1623307 1.0593494 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 674.9091644818 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= 8.99D-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 0.000232 0.000000 Ang= 0.03 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) = -500.585709205 A.U. after 7 cycles NFock= 7 Conv=0.77D-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 -0.000013916 -0.000118959 0.000035676 2 6 -0.000013879 0.000118925 0.000035685 3 6 0.000011463 -0.000039921 -0.000099371 4 6 0.000011501 0.000039957 -0.000099398 5 1 -0.000004256 0.000032864 0.000013935 6 1 -0.000004254 -0.000032860 0.000013921 7 1 -0.000002992 0.000042343 0.000003816 8 1 -0.000002991 -0.000042337 0.000003810 9 6 0.000019663 0.000025746 0.000027994 10 1 0.000002793 -0.000002499 0.000007267 11 1 -0.000014472 -0.000007271 -0.000018861 12 6 0.000019678 -0.000025726 0.000027956 13 1 -0.000014481 0.000007274 -0.000018845 14 1 0.000002805 0.000002505 0.000007278 15 6 0.000024809 -0.000000053 -0.000004263 16 1 -0.000027271 0.000000037 -0.000055380 17 1 0.000043290 -0.000000016 -0.000007623 18 8 -0.000063019 -0.000089777 0.000070201 19 8 -0.000062954 0.000089853 0.000070380 20 6 0.000042570 0.000163405 -0.000032212 21 1 0.000001673 0.000024938 0.000025190 22 6 0.000042586 -0.000163455 -0.000032307 23 1 0.000001654 -0.000024974 0.000025153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163455 RMS 0.000049293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109345 RMS 0.000020821 Search for a local minimum. Step number 6 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 6 DE= -1.89D-06 DEPred=-1.47D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 8.4853D-01 5.0377D-02 Trust test= 1.28D+00 RLast= 1.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00518 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04638 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05512 0.06536 0.06887 Eigenvalues --- 0.07493 0.07567 0.07741 0.07922 0.08389 Eigenvalues --- 0.08444 0.08791 0.09272 0.10145 0.10580 Eigenvalues --- 0.11747 0.12150 0.12702 0.15075 0.16000 Eigenvalues --- 0.16847 0.18526 0.21794 0.24120 0.24231 Eigenvalues --- 0.25538 0.25938 0.27387 0.28070 0.28664 Eigenvalues --- 0.30314 0.32834 0.32905 0.33017 0.33154 Eigenvalues --- 0.33195 0.33211 0.33381 0.33385 0.33899 Eigenvalues --- 0.34226 0.35730 0.35940 0.36215 0.37011 Eigenvalues --- 0.39103 0.39577 0.52337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.50947362D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34931 -0.40203 0.04097 0.01165 0.00009 Iteration 1 RMS(Cart)= 0.00072153 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52996 -0.00007 0.00000 -0.00008 -0.00009 2.52987 R2 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R5 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R6 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R7 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R12 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R13 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R14 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94038 R15 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R16 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R17 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07821 R18 2.07266 -0.00004 -0.00005 -0.00003 -0.00008 2.07257 R19 2.67109 0.00000 0.00016 -0.00005 0.00011 2.67119 R20 2.67109 0.00000 0.00016 -0.00005 0.00011 2.67119 R21 2.69278 0.00007 0.00001 0.00001 0.00002 2.69280 R22 2.69278 0.00007 0.00001 0.00001 0.00002 2.69280 R23 2.07318 -0.00003 -0.00003 -0.00002 -0.00004 2.07314 R24 2.93671 -0.00011 -0.00005 -0.00038 -0.00044 2.93627 R25 2.07318 -0.00003 -0.00003 -0.00002 -0.00004 2.07314 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.16485 0.00002 0.00011 0.00007 0.00018 2.16503 A3 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A4 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A5 2.16485 0.00002 0.00011 0.00007 0.00018 2.16503 A6 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A7 1.96498 0.00000 0.00005 -0.00010 -0.00004 1.96494 A8 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A9 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A10 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A11 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A12 1.85113 0.00002 0.00009 0.00016 0.00026 1.85139 A13 1.96498 0.00000 0.00005 -0.00010 -0.00004 1.96494 A14 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A15 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A16 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A17 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A18 1.85113 0.00002 0.00009 0.00016 0.00026 1.85139 A19 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A20 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A21 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A22 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A23 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A24 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A26 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A27 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A28 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A29 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A30 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A31 1.92111 0.00000 0.00038 -0.00026 0.00012 1.92123 A32 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A33 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A34 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A35 1.89927 -0.00002 0.00004 -0.00026 -0.00021 1.89905 A36 1.88507 0.00004 0.00005 0.00045 0.00050 1.88556 A37 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89817 A38 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89817 A39 1.98575 -0.00002 -0.00033 -0.00009 -0.00042 1.98532 A40 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A41 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A42 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A43 1.83096 0.00003 0.00007 0.00019 0.00026 1.83122 A44 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A45 1.98575 -0.00002 -0.00033 -0.00009 -0.00042 1.98532 A46 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A47 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A48 1.83096 0.00003 0.00007 0.00019 0.00026 1.83122 A49 1.87215 0.00000 0.00017 -0.00002 0.00014 1.87229 A50 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14094 0.00000 0.00019 0.00003 0.00022 -3.14072 D3 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D6 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D7 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D8 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D9 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D10 -2.14418 0.00001 0.00033 0.00014 0.00048 -2.14370 D11 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D12 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D13 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D14 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D15 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D16 2.14418 -0.00001 -0.00033 -0.00014 -0.00048 2.14370 D17 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D18 1.16820 0.00000 0.00014 -0.00005 0.00008 1.16828 D19 -3.07830 0.00000 -0.00003 0.00005 0.00002 -3.07828 D20 -3.12038 -0.00001 -0.00007 0.00001 -0.00006 -3.12044 D21 -0.99746 0.00000 0.00001 0.00001 0.00002 -0.99745 D22 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D23 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D24 -3.07852 -0.00001 0.00003 -0.00011 -0.00008 -3.07860 D25 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D26 -1.09651 0.00000 0.00026 -0.00005 0.00021 -1.09630 D27 3.09407 0.00001 0.00017 0.00005 0.00023 3.09430 D28 0.94597 0.00002 0.00014 0.00015 0.00029 0.94625 D29 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D30 -1.03100 -0.00001 0.00009 -0.00016 -0.00008 -1.03108 D31 3.10408 0.00000 0.00005 -0.00006 -0.00002 3.10406 D32 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D33 1.06470 -0.00001 0.00010 -0.00004 0.00005 1.06475 D34 -1.08341 0.00000 0.00006 0.00006 0.00011 -1.08329 D35 3.07830 0.00000 0.00003 -0.00005 -0.00003 3.07828 D36 -1.16819 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D37 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D38 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D39 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D40 3.12038 0.00001 0.00007 -0.00001 0.00006 3.12044 D41 1.04184 0.00001 0.00013 0.00001 0.00013 1.04197 D42 3.07852 0.00001 -0.00004 0.00011 0.00007 3.07860 D43 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D44 1.09652 0.00000 -0.00026 0.00005 -0.00021 1.09631 D45 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94625 D46 -3.09407 -0.00001 -0.00018 -0.00005 -0.00023 -3.09430 D47 -1.06160 0.00002 -0.00017 0.00027 0.00009 -1.06150 D48 -3.10407 0.00000 -0.00005 0.00006 0.00001 -3.10406 D49 1.03101 0.00001 -0.00009 0.00016 0.00007 1.03108 D50 3.12589 0.00002 -0.00018 0.00015 -0.00004 3.12585 D51 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D52 -1.06469 0.00001 -0.00010 0.00004 -0.00006 -1.06475 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10430 -0.00001 -0.00001 -0.00009 -0.00010 -2.10440 D55 2.10976 -0.00001 0.00000 -0.00001 -0.00001 2.10975 D56 -2.10976 0.00001 0.00000 0.00002 0.00001 -2.10975 D57 2.06913 0.00000 -0.00002 -0.00007 -0.00009 2.06904 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10429 0.00001 0.00002 0.00009 0.00011 2.10440 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06914 0.00000 0.00002 0.00007 0.00010 -2.06904 D62 -1.73463 -0.00003 -0.00125 -0.00186 -0.00311 -1.73774 D63 2.43696 -0.00001 -0.00158 -0.00148 -0.00306 2.43390 D64 0.37784 -0.00001 -0.00168 -0.00128 -0.00296 0.37487 D65 1.73462 0.00003 0.00125 0.00187 0.00311 1.73774 D66 -2.43696 0.00001 0.00159 0.00148 0.00306 -2.43390 D67 -0.37784 0.00001 0.00168 0.00128 0.00297 -0.37487 D68 1.86240 0.00002 0.00083 0.00091 0.00174 1.86415 D69 -2.30774 0.00001 0.00090 0.00082 0.00172 -2.30603 D70 -0.22630 0.00001 0.00098 0.00080 0.00178 -0.22452 D71 -1.86239 -0.00002 -0.00083 -0.00092 -0.00175 -1.86414 D72 0.22631 -0.00001 -0.00098 -0.00081 -0.00179 0.22452 D73 2.30775 -0.00001 -0.00090 -0.00082 -0.00172 2.30603 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.13765 0.00001 0.00036 -0.00002 0.00034 -2.13731 D76 2.12042 0.00000 0.00014 -0.00006 0.00008 2.12051 D77 2.13764 -0.00001 -0.00036 0.00002 -0.00033 2.13731 D78 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.02512 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D80 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D81 2.02511 0.00001 0.00022 0.00004 0.00026 2.02537 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005571 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-3.076007D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356899 -0.319986 0.017501 2 6 0 0.356904 -1.658735 0.017460 3 6 0 0.462372 -2.283874 -1.354131 4 6 0 0.462362 0.305237 -1.354053 5 1 0 0.287082 0.288376 0.915181 6 1 0 0.287092 -2.267152 0.915103 7 1 0 0.443405 -3.377123 -1.320106 8 1 0 0.443387 1.398484 -1.319961 9 6 0 1.768466 -0.211303 -2.026632 10 1 0 1.833470 0.179268 -3.050167 11 1 0 2.633115 0.180431 -1.482516 12 6 0 1.768472 -1.767283 -2.026680 13 1 0 2.633124 -2.159044 -1.482588 14 1 0 1.833478 -2.157792 -3.050238 15 6 0 -2.614320 -0.989334 -1.193342 16 1 0 -2.517979 -0.989365 -0.097827 17 1 0 -3.673445 -0.989329 -1.478179 18 8 0 -1.993923 -2.133140 -1.745513 19 8 0 -1.993932 0.154509 -1.745447 20 6 0 -0.705398 -1.766200 -2.230894 21 1 0 -0.609604 -2.177072 -3.243584 22 6 0 -0.705403 -0.212393 -2.230848 23 1 0 -0.609611 0.198541 -3.243513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511022 0.000000 4 C 1.511022 2.397781 2.589111 0.000000 5 H 1.086650 2.145231 3.434672 2.276055 0.000000 6 H 2.145231 1.086650 2.276055 3.434672 2.555528 7 H 3.338078 2.179317 1.093943 3.682566 4.296141 8 H 2.179317 3.338078 3.682566 1.093943 2.500526 9 C 2.486527 2.875045 2.540412 1.557269 3.331432 10 H 3.440945 3.868958 3.289912 2.184630 4.257605 11 H 2.771575 3.288403 3.286550 2.178130 3.356259 12 C 2.875045 2.486527 1.557269 2.540412 3.882627 13 H 3.288404 2.771576 2.178130 3.286550 4.152478 14 H 3.868958 3.440945 2.184630 3.289911 4.909136 15 C 3.277547 3.277547 3.341814 3.341813 3.807433 16 H 2.954030 2.954032 3.483755 3.483753 3.244561 17 H 4.350719 4.350719 4.335460 4.335460 4.800675 18 O 3.452841 2.976495 2.491844 3.483139 4.259814 19 O 2.976498 3.452843 3.483141 2.491845 3.507120 20 C 2.876681 2.489002 1.549318 2.534436 3.886398 21 H 3.875251 3.440526 2.174987 3.298681 4.917093 22 C 2.489003 2.876681 2.534436 1.549318 3.336659 23 H 3.440526 3.875251 3.298680 2.174987 4.255216 6 7 8 9 10 6 H 0.000000 7 H 2.500526 0.000000 8 H 4.296141 4.775607 0.000000 9 C 3.882627 3.503910 2.201507 0.000000 10 H 4.909136 4.192054 2.532277 1.097449 0.000000 11 H 4.152477 4.180598 2.510974 1.094137 1.759819 12 C 3.331432 2.201507 3.503910 1.555980 2.200185 13 H 3.356259 2.510973 4.180598 2.199389 2.926509 14 H 4.257605 2.532278 4.192053 2.200185 2.337060 15 C 3.807435 3.881661 3.881660 4.528634 4.959462 16 H 3.244564 3.995642 3.995638 4.764377 5.386755 17 H 4.800676 4.761828 4.761827 5.524539 5.844902 18 O 3.507117 2.769303 4.312070 4.234154 4.658143 19 O 4.259817 4.312071 2.769303 3.790584 4.043750 20 C 3.336659 2.178155 3.487798 2.929067 3.301803 21 H 4.255215 2.499744 4.194487 3.316691 3.399759 22 C 3.886398 3.487798 2.178155 2.482284 2.696397 23 H 4.917093 4.194486 2.499744 2.702595 2.450795 11 12 13 14 15 11 H 0.000000 12 C 2.199389 0.000000 13 H 2.339475 1.094137 0.000000 14 H 2.926509 1.097449 1.759819 0.000000 15 C 5.384009 4.528634 5.384010 4.959462 0.000000 16 H 5.460729 4.764378 5.460731 5.386756 1.099744 17 H 6.414130 5.524539 6.414131 5.844902 1.096758 18 O 5.179890 3.790584 4.634584 4.043750 1.413534 19 O 4.634585 4.234154 5.179891 4.658142 1.413534 20 C 3.936383 2.482285 3.443838 2.696397 2.307384 21 H 4.378859 2.702597 3.690084 2.450796 3.103724 22 C 3.443837 2.929066 3.936383 3.301802 2.307384 23 H 3.690082 3.316689 4.378857 3.399756 3.103725 16 17 18 19 20 16 H 0.000000 17 H 1.800131 0.000000 18 O 2.073096 2.049528 0.000000 19 O 2.073096 2.049528 2.287649 0.000000 20 C 2.904979 3.159021 1.424970 2.363282 0.000000 21 H 3.866308 3.730216 2.040218 3.097911 1.097056 22 C 2.904978 3.159022 2.363283 1.424970 1.553807 23 H 3.866308 3.730218 3.097912 2.040217 2.212414 21 22 23 21 H 0.000000 22 C 2.212414 0.000000 23 H 2.375613 1.097056 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632221 0.669372 1.479902 2 6 0 0.632222 -0.669376 1.479900 3 6 0 0.731374 -1.294556 0.107856 4 6 0 0.731373 1.294556 0.107860 5 1 0 0.566538 1.277761 2.377876 6 1 0 0.566539 -1.277767 2.377873 7 1 0 0.712561 -2.387804 0.142000 8 1 0 0.712559 2.387804 0.142007 9 6 0 2.034367 0.777991 -0.570708 10 1 0 2.094661 1.168533 -1.594542 11 1 0 2.901512 1.169738 -0.030588 12 6 0 2.034367 -0.777988 -0.570711 13 1 0 2.901513 -1.169736 -0.030593 14 1 0 2.094661 -1.168527 -1.594546 15 6 0 -2.344541 0.000000 0.282765 16 1 0 -2.243160 0.000000 1.377825 17 1 0 -3.404966 -0.000001 0.002805 18 8 0 -1.726696 -1.143824 -0.272222 19 8 0 -1.726697 1.143824 -0.272222 20 6 0 -0.440416 -0.776903 -0.763539 21 1 0 -0.349285 -1.187805 -1.776646 22 6 0 -0.440416 0.776904 -0.763537 23 1 0 -0.349284 1.187808 -1.776644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406856 1.1622979 1.0592415 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 674.9066465623 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= 8.99D-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 0.000001 0.000087 0.000000 Ang= 0.01 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) = -500.585709602 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001403 -0.000043638 0.000021270 2 6 -0.000001372 0.000043635 0.000021269 3 6 -0.000002117 -0.000024100 -0.000058645 4 6 -0.000002098 0.000024115 -0.000058658 5 1 -0.000001171 0.000010918 0.000005513 6 1 -0.000001171 -0.000010917 0.000005515 7 1 -0.000002341 0.000015173 0.000005303 8 1 -0.000002345 -0.000015177 0.000005305 9 6 0.000011712 0.000031624 0.000011131 10 1 -0.000003072 -0.000002710 0.000004370 11 1 -0.000009690 -0.000003301 -0.000003632 12 6 0.000011715 -0.000031616 0.000011107 13 1 -0.000009694 0.000003300 -0.000003628 14 1 -0.000003071 0.000002706 0.000004371 15 6 0.000005111 -0.000000015 -0.000061786 16 1 -0.000010412 0.000000006 -0.000002502 17 1 -0.000015937 -0.000000012 0.000024574 18 8 -0.000045089 0.000011863 0.000043816 19 8 -0.000045058 -0.000011836 0.000043864 20 6 0.000055363 0.000082282 -0.000014246 21 1 0.000008386 0.000006965 0.000004987 22 6 0.000055368 -0.000082289 -0.000014274 23 1 0.000008384 -0.000006977 0.000004978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082289 RMS 0.000026865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066914 RMS 0.000011583 Search for a local minimum. Step number 7 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 6 7 DE= -3.97D-07 DEPred=-3.08D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.82D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03011 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04595 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05544 0.06536 0.06880 Eigenvalues --- 0.07566 0.07568 0.07741 0.07958 0.08392 Eigenvalues --- 0.08446 0.08785 0.09663 0.10147 0.10445 Eigenvalues --- 0.11750 0.12153 0.12472 0.14625 0.16000 Eigenvalues --- 0.16845 0.18528 0.20210 0.24231 0.24788 Eigenvalues --- 0.25538 0.25836 0.27422 0.28069 0.28587 Eigenvalues --- 0.30141 0.32889 0.32905 0.33017 0.33192 Eigenvalues --- 0.33195 0.33228 0.33339 0.33381 0.33902 Eigenvalues --- 0.34496 0.35083 0.35947 0.36215 0.36340 Eigenvalues --- 0.39109 0.39438 0.51257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.16773494D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13420 -0.03497 -0.18954 0.08439 0.00591 Iteration 1 RMS(Cart)= 0.00014921 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R2 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R5 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R6 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R7 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R11 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R13 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R14 2.94038 0.00002 0.00000 0.00008 0.00007 2.94045 R15 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R16 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R17 2.07821 0.00000 -0.00010 0.00009 -0.00001 2.07820 R18 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R19 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R20 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R21 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R22 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R23 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R24 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R25 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.16503 0.00001 0.00009 -0.00002 0.00008 2.16511 A3 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A4 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A5 2.16503 0.00001 0.00009 -0.00002 0.00008 2.16511 A6 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A7 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A8 1.88949 0.00000 0.00000 0.00001 0.00000 1.88949 A9 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A10 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A11 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A12 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A13 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A14 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A15 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A16 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A17 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A18 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A19 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A20 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A21 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A22 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A23 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A24 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A25 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A26 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A27 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A28 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A29 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A32 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A33 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A34 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A35 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A36 1.88556 -0.00002 0.00004 0.00001 0.00005 1.88561 A37 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A38 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A39 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A40 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A41 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A42 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A43 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A44 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A45 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A46 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A47 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A48 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A49 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A50 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D3 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D6 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D7 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D8 -0.01529 0.00000 0.00005 -0.00008 -0.00004 -0.01533 D9 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D10 -2.14370 0.00000 0.00010 -0.00007 0.00004 -2.14366 D11 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D12 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D13 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D14 0.01529 0.00000 -0.00005 0.00008 0.00004 0.01533 D15 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D16 2.14370 0.00000 -0.00010 0.00007 -0.00004 2.14366 D17 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D18 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D19 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D20 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D21 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D22 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D23 1.08160 -0.00001 -0.00005 -0.00004 -0.00010 1.08150 D24 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D25 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D26 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D27 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D28 0.94625 0.00000 0.00005 0.00000 0.00005 0.94630 D29 1.06150 0.00000 -0.00009 -0.00001 -0.00009 1.06141 D30 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D31 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D32 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D33 1.06475 0.00000 -0.00004 0.00004 0.00000 1.06475 D34 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D35 3.07828 0.00000 0.00004 -0.00003 0.00000 3.07828 D36 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D37 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D38 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D39 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D40 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D41 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D42 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D43 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D44 1.09631 0.00000 0.00003 -0.00005 -0.00002 1.09629 D45 -0.94625 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D46 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D47 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D48 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D49 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D50 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D51 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D52 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06475 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D55 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D56 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D57 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D62 -1.73774 0.00000 -0.00031 -0.00028 -0.00060 -1.73833 D63 2.43390 0.00001 -0.00037 -0.00008 -0.00045 2.43345 D64 0.37487 -0.00001 -0.00044 -0.00027 -0.00071 0.37416 D65 1.73774 0.00000 0.00031 0.00028 0.00060 1.73833 D66 -2.43390 -0.00001 0.00037 0.00008 0.00045 -2.43345 D67 -0.37487 0.00001 0.00044 0.00027 0.00071 -0.37416 D68 1.86415 0.00001 0.00031 0.00015 0.00046 1.86460 D69 -2.30603 0.00001 0.00030 0.00010 0.00041 -2.30562 D70 -0.22452 0.00000 0.00026 0.00016 0.00042 -0.22410 D71 -1.86414 -0.00001 -0.00031 -0.00015 -0.00046 -1.86460 D72 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D73 2.30603 -0.00001 -0.00030 -0.00011 -0.00041 2.30562 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D76 2.12051 0.00000 -0.00004 0.00000 -0.00003 2.12047 D77 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D80 -2.12051 0.00000 0.00004 0.00000 0.00003 -2.12047 D81 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001234 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-4.984215D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,4) 1.511 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0939 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5573 -DE/DX = 0.0 ! ! R8 R(3,20) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,22) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0997 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4135 -DE/DX = 0.0 ! ! R21 R(18,20) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,22) 1.425 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.0971 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5538 -DE/DX = -0.0001 ! ! R25 R(22,23) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,5) 124.0473 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.5123 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.0473 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.5123 -DE/DX = 0.0 ! ! A7 A(2,3,7) 112.5825 -DE/DX = 0.0 ! ! A8 A(2,3,12) 108.2597 -DE/DX = 0.0 ! ! A9 A(2,3,20) 108.8346 -DE/DX = 0.0 ! ! A10 A(7,3,12) 111.0691 -DE/DX = 0.0 ! ! A11 A(7,3,20) 109.7826 -DE/DX = 0.0 ! ! A12 A(12,3,20) 106.0766 -DE/DX = 0.0 ! ! A13 A(1,4,8) 112.5825 -DE/DX = 0.0 ! ! A14 A(1,4,9) 108.2596 -DE/DX = 0.0 ! ! A15 A(1,4,22) 108.8347 -DE/DX = 0.0 ! ! A16 A(8,4,9) 111.069 -DE/DX = 0.0 ! ! A17 A(8,4,22) 109.7826 -DE/DX = 0.0 ! ! A18 A(9,4,22) 106.0766 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.5384 -DE/DX = 0.0 ! ! A20 A(4,9,11) 109.2238 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.3728 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.8463 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.98 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.2239 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.5384 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.98 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8463 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(16,15,17) 110.0784 -DE/DX = 0.0 ! ! A32 A(16,15,18) 110.5275 -DE/DX = 0.0 ! ! A33 A(16,15,19) 110.5276 -DE/DX = 0.0 ! ! A34 A(17,15,18) 108.8076 -DE/DX = 0.0 ! ! A35 A(17,15,19) 108.8076 -DE/DX = 0.0 ! ! A36 A(18,15,19) 108.0347 -DE/DX = 0.0 ! ! A37 A(15,18,20) 108.7574 -DE/DX = 0.0 ! ! A38 A(15,19,22) 108.7574 -DE/DX = 0.0 ! ! A39 A(3,20,18) 113.7507 -DE/DX = 0.0 ! ! A40 A(3,20,21) 109.3555 -DE/DX = 0.0 ! ! A41 A(3,20,22) 109.5188 -DE/DX = 0.0 ! ! A42 A(18,20,21) 107.2743 -DE/DX = 0.0 ! ! A43 A(18,20,22) 104.9214 -DE/DX = 0.0 ! ! A44 A(21,20,22) 111.9965 -DE/DX = 0.0 ! ! A45 A(4,22,19) 113.7507 -DE/DX = 0.0 ! ! A46 A(4,22,20) 109.5188 -DE/DX = 0.0 ! ! A47 A(4,22,23) 109.3555 -DE/DX = 0.0 ! ! A48 A(19,22,20) 104.9214 -DE/DX = 0.0 ! ! A49 A(19,22,23) 107.2743 -DE/DX = 0.0 ! ! A50 A(20,22,23) 111.9965 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.9499 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 179.9499 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.0751 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -57.749 -DE/DX = 0.0 ! ! D7 D(2,1,4,22) 57.1264 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.8762 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 122.2997 -DE/DX = 0.0 ! ! D10 D(5,1,4,22) -122.8249 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -179.0751 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.749 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) -57.1264 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 0.8762 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -122.2997 -DE/DX = 0.0 ! ! D16 D(6,2,3,20) 122.8249 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -54.7007 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 66.9376 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -176.3722 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -178.7878 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -57.1495 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 59.5406 -DE/DX = 0.0 ! ! D23 D(20,3,12,9) 61.971 -DE/DX = 0.0 ! ! D24 D(20,3,12,13) -176.3906 -DE/DX = 0.0 ! ! D25 D(20,3,12,14) -59.7005 -DE/DX = 0.0 ! ! D26 D(2,3,20,18) -62.8135 -DE/DX = 0.0 ! ! D27 D(2,3,20,21) 177.2902 -DE/DX = 0.0 ! ! D28 D(2,3,20,22) 54.2164 -DE/DX = 0.0 ! ! D29 D(7,3,20,18) 60.8196 -DE/DX = 0.0 ! ! D30 D(7,3,20,21) -59.0766 -DE/DX = 0.0 ! ! D31 D(7,3,20,22) 177.8496 -DE/DX = 0.0 ! ! D32 D(12,3,20,18) -179.098 -DE/DX = 0.0 ! ! D33 D(12,3,20,21) 61.0058 -DE/DX = 0.0 ! ! D34 D(12,3,20,22) -62.068 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 176.3723 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -66.9376 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 54.7007 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -59.5406 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 57.1495 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 178.7878 -DE/DX = 0.0 ! ! D41 D(22,4,9,10) 59.7006 -DE/DX = 0.0 ! ! D42 D(22,4,9,11) 176.3907 -DE/DX = 0.0 ! ! D43 D(22,4,9,12) -61.971 -DE/DX = 0.0 ! ! D44 D(1,4,22,19) 62.8137 -DE/DX = 0.0 ! ! D45 D(1,4,22,20) -54.2163 -DE/DX = 0.0 ! ! D46 D(1,4,22,23) -177.2901 -DE/DX = 0.0 ! ! D47 D(8,4,22,19) -60.8195 -DE/DX = 0.0 ! ! D48 D(8,4,22,20) -177.8495 -DE/DX = 0.0 ! ! D49 D(8,4,22,23) 59.0767 -DE/DX = 0.0 ! ! D50 D(9,4,22,19) 179.0981 -DE/DX = 0.0 ! ! D51 D(9,4,22,20) 62.0681 -DE/DX = 0.0 ! ! D52 D(9,4,22,23) -61.0057 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.5731 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 120.8796 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -120.8797 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 118.5473 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.573 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -118.5473 -DE/DX = 0.0 ! ! D62 D(16,15,18,20) -99.565 -DE/DX = 0.0 ! ! D63 D(17,15,18,20) 139.452 -DE/DX = 0.0 ! ! D64 D(19,15,18,20) 21.4787 -DE/DX = 0.0 ! ! D65 D(16,15,19,22) 99.5649 -DE/DX = 0.0 ! ! D66 D(17,15,19,22) -139.4521 -DE/DX = 0.0 ! ! D67 D(18,15,19,22) -21.4787 -DE/DX = 0.0 ! ! D68 D(15,18,20,3) 106.8076 -DE/DX = 0.0 ! ! D69 D(15,18,20,21) -132.1256 -DE/DX = 0.0 ! ! D70 D(15,18,20,22) -12.864 -DE/DX = 0.0 ! ! D71 D(15,19,22,4) -106.8075 -DE/DX = 0.0 ! ! D72 D(15,19,22,20) 12.8641 -DE/DX = 0.0 ! ! D73 D(15,19,22,23) 132.1258 -DE/DX = 0.0 ! ! D74 D(3,20,22,4) -0.0001 -DE/DX = 0.0 ! ! D75 D(3,20,22,19) -122.4587 -DE/DX = 0.0 ! ! D76 D(3,20,22,23) 121.496 -DE/DX = 0.0 ! ! D77 D(18,20,22,4) 122.4586 -DE/DX = 0.0 ! ! D78 D(18,20,22,19) -0.0001 -DE/DX = 0.0 ! ! D79 D(18,20,22,23) -116.0454 -DE/DX = 0.0 ! ! D80 D(21,20,22,4) -121.4962 -DE/DX = 0.0 ! ! D81 D(21,20,22,19) 116.0452 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356899 -0.319986 0.017501 2 6 0 0.356904 -1.658735 0.017460 3 6 0 0.462372 -2.283874 -1.354131 4 6 0 0.462362 0.305237 -1.354053 5 1 0 0.287082 0.288376 0.915181 6 1 0 0.287092 -2.267152 0.915103 7 1 0 0.443405 -3.377123 -1.320106 8 1 0 0.443387 1.398484 -1.319961 9 6 0 1.768466 -0.211303 -2.026632 10 1 0 1.833470 0.179268 -3.050167 11 1 0 2.633115 0.180431 -1.482516 12 6 0 1.768472 -1.767283 -2.026680 13 1 0 2.633124 -2.159044 -1.482588 14 1 0 1.833478 -2.157792 -3.050238 15 6 0 -2.614320 -0.989334 -1.193342 16 1 0 -2.517979 -0.989365 -0.097827 17 1 0 -3.673445 -0.989329 -1.478179 18 8 0 -1.993923 -2.133140 -1.745513 19 8 0 -1.993932 0.154509 -1.745447 20 6 0 -0.705398 -1.766200 -2.230894 21 1 0 -0.609604 -2.177072 -3.243584 22 6 0 -0.705403 -0.212393 -2.230848 23 1 0 -0.609611 0.198541 -3.243513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511022 0.000000 4 C 1.511022 2.397781 2.589111 0.000000 5 H 1.086650 2.145231 3.434672 2.276055 0.000000 6 H 2.145231 1.086650 2.276055 3.434672 2.555528 7 H 3.338078 2.179317 1.093943 3.682566 4.296141 8 H 2.179317 3.338078 3.682566 1.093943 2.500526 9 C 2.486527 2.875045 2.540412 1.557269 3.331432 10 H 3.440945 3.868958 3.289912 2.184630 4.257605 11 H 2.771575 3.288403 3.286550 2.178130 3.356259 12 C 2.875045 2.486527 1.557269 2.540412 3.882627 13 H 3.288404 2.771576 2.178130 3.286550 4.152478 14 H 3.868958 3.440945 2.184630 3.289911 4.909136 15 C 3.277547 3.277547 3.341814 3.341813 3.807433 16 H 2.954030 2.954032 3.483755 3.483753 3.244561 17 H 4.350719 4.350719 4.335460 4.335460 4.800675 18 O 3.452841 2.976495 2.491844 3.483139 4.259814 19 O 2.976498 3.452843 3.483141 2.491845 3.507120 20 C 2.876681 2.489002 1.549318 2.534436 3.886398 21 H 3.875251 3.440526 2.174987 3.298681 4.917093 22 C 2.489003 2.876681 2.534436 1.549318 3.336659 23 H 3.440526 3.875251 3.298680 2.174987 4.255216 6 7 8 9 10 6 H 0.000000 7 H 2.500526 0.000000 8 H 4.296141 4.775607 0.000000 9 C 3.882627 3.503910 2.201507 0.000000 10 H 4.909136 4.192054 2.532277 1.097449 0.000000 11 H 4.152477 4.180598 2.510974 1.094137 1.759819 12 C 3.331432 2.201507 3.503910 1.555980 2.200185 13 H 3.356259 2.510973 4.180598 2.199389 2.926509 14 H 4.257605 2.532278 4.192053 2.200185 2.337060 15 C 3.807435 3.881661 3.881660 4.528634 4.959462 16 H 3.244564 3.995642 3.995638 4.764377 5.386755 17 H 4.800676 4.761828 4.761827 5.524539 5.844902 18 O 3.507117 2.769303 4.312070 4.234154 4.658143 19 O 4.259817 4.312071 2.769303 3.790584 4.043750 20 C 3.336659 2.178155 3.487798 2.929067 3.301803 21 H 4.255215 2.499744 4.194487 3.316691 3.399759 22 C 3.886398 3.487798 2.178155 2.482284 2.696397 23 H 4.917093 4.194486 2.499744 2.702595 2.450795 11 12 13 14 15 11 H 0.000000 12 C 2.199389 0.000000 13 H 2.339475 1.094137 0.000000 14 H 2.926509 1.097449 1.759819 0.000000 15 C 5.384009 4.528634 5.384010 4.959462 0.000000 16 H 5.460729 4.764378 5.460731 5.386756 1.099744 17 H 6.414130 5.524539 6.414131 5.844902 1.096758 18 O 5.179890 3.790584 4.634584 4.043750 1.413534 19 O 4.634585 4.234154 5.179891 4.658142 1.413534 20 C 3.936383 2.482285 3.443838 2.696397 2.307384 21 H 4.378859 2.702597 3.690084 2.450796 3.103724 22 C 3.443837 2.929066 3.936383 3.301802 2.307384 23 H 3.690082 3.316689 4.378857 3.399756 3.103725 16 17 18 19 20 16 H 0.000000 17 H 1.800131 0.000000 18 O 2.073096 2.049528 0.000000 19 O 2.073096 2.049528 2.287649 0.000000 20 C 2.904979 3.159021 1.424970 2.363282 0.000000 21 H 3.866308 3.730216 2.040218 3.097911 1.097056 22 C 2.904978 3.159022 2.363283 1.424970 1.553807 23 H 3.866308 3.730218 3.097912 2.040217 2.212414 21 22 23 21 H 0.000000 22 C 2.212414 0.000000 23 H 2.375613 1.097056 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632221 0.669372 1.479902 2 6 0 0.632222 -0.669376 1.479900 3 6 0 0.731374 -1.294556 0.107856 4 6 0 0.731373 1.294556 0.107860 5 1 0 0.566538 1.277761 2.377876 6 1 0 0.566539 -1.277767 2.377873 7 1 0 0.712561 -2.387804 0.142000 8 1 0 0.712559 2.387804 0.142007 9 6 0 2.034367 0.777991 -0.570708 10 1 0 2.094661 1.168533 -1.594542 11 1 0 2.901512 1.169738 -0.030588 12 6 0 2.034367 -0.777988 -0.570711 13 1 0 2.901513 -1.169736 -0.030593 14 1 0 2.094661 -1.168527 -1.594546 15 6 0 -2.344541 0.000000 0.282765 16 1 0 -2.243160 0.000000 1.377825 17 1 0 -3.404966 -0.000001 0.002805 18 8 0 -1.726696 -1.143824 -0.272222 19 8 0 -1.726697 1.143824 -0.272222 20 6 0 -0.440416 -0.776903 -0.763539 21 1 0 -0.349285 -1.187805 -1.776646 22 6 0 -0.440416 0.776904 -0.763537 23 1 0 -0.349284 1.187808 -1.776644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406856 1.1622979 1.0592415 ********************************************************************** 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02866 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41847 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 7 3PX 0.00003 -0.00003 -0.00005 0.00001 0.00009 8 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 9 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 10 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 11 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 12 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 13 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 14 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 16 2 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 18 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 19 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 20 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 21 3S 0.00009 0.00025 0.00091 0.00003 0.00294 22 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 23 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 24 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 25 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 26 4YY -0.00003 0.00000 -0.00004 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0.25930 165 4XX 0.00637 166 4YY -0.00086 167 4ZZ 0.00668 168 4XY 0.01078 169 4XZ 0.01509 170 4YZ 0.00783 171 21 H 1S 0.53916 172 2S 0.32744 173 22 C 1S 1.99261 174 2S 0.69756 175 2PX 0.60435 176 2PY 0.70764 177 2PZ 0.71347 178 3S 0.48199 179 3PX 0.13255 180 3PY 0.23491 181 3PZ 0.25930 182 4XX 0.00637 183 4YY -0.00086 184 4ZZ 0.00668 185 4XY 0.01078 186 4XZ 0.01509 187 4YZ 0.00783 188 23 H 1S 0.53916 189 2S 0.32744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.664726 -0.045469 0.360506 0.367828 -0.047095 2 C 0.664726 4.941697 0.360505 -0.045469 -0.047095 0.367828 3 C -0.045469 0.360505 5.082384 0.008008 0.005446 -0.042708 4 C 0.360506 -0.045469 0.008008 5.082385 -0.042708 0.005446 5 H 0.367828 -0.047095 0.005446 -0.042708 0.592201 -0.006758 6 H -0.047095 0.367828 -0.042708 0.005446 -0.006758 0.592201 7 H 0.006232 -0.036686 0.369219 0.000148 -0.000137 -0.005661 8 H -0.036686 0.006232 0.000148 0.369219 -0.005661 -0.000137 9 C -0.029883 -0.030771 -0.043913 0.327552 0.003026 -0.000116 10 H 0.005205 0.000968 0.001133 -0.036319 -0.000170 0.000018 11 H -0.004543 0.002201 0.001518 -0.025572 0.000506 -0.000009 12 C -0.030771 -0.029883 0.327552 -0.043913 -0.000116 0.003026 13 H 0.002201 -0.004543 -0.025572 0.001518 -0.000009 0.000506 14 H 0.000968 0.005205 -0.036319 0.001133 0.000018 -0.000170 15 C 0.001171 0.001171 0.000408 0.000408 -0.000082 -0.000082 16 H 0.001422 0.001422 0.002649 0.002649 0.000313 0.000313 17 H 0.000368 0.000368 -0.000444 -0.000444 -0.000003 -0.000003 18 O -0.000935 0.005344 -0.049861 0.000024 -0.000027 0.000132 19 O 0.005344 -0.000935 0.000024 -0.049861 0.000132 -0.000027 20 C -0.028431 -0.026687 0.343218 -0.048107 0.000063 0.002309 21 H 0.000872 0.005960 -0.064674 0.002838 0.000019 -0.000173 22 C -0.026687 -0.028431 -0.048107 0.343218 0.002309 0.000063 23 H 0.005960 0.000872 0.002838 -0.064674 -0.000173 0.000019 7 8 9 10 11 12 1 C 0.006232 -0.036686 -0.029883 0.005205 -0.004543 -0.030771 2 C -0.036686 0.006232 -0.030771 0.000968 0.002201 -0.029883 3 C 0.369219 0.000148 -0.043913 0.001133 0.001518 0.327552 4 C 0.000148 0.369219 0.327552 -0.036319 -0.025572 -0.043913 5 H -0.000137 -0.005661 0.003026 -0.000170 0.000506 -0.000116 6 H -0.005661 -0.000137 -0.000116 0.000018 -0.000009 0.003026 7 H 0.606830 0.000001 0.005288 -0.000157 -0.000133 -0.036562 8 H 0.000001 0.606830 -0.036562 -0.001858 -0.002562 0.005288 9 C 0.005288 -0.036562 5.111681 0.360620 0.367222 0.351543 10 H -0.000157 -0.001858 0.360620 0.605967 -0.036783 -0.032473 11 H -0.000133 -0.002562 0.367222 -0.036783 0.583397 -0.030269 12 C -0.036562 0.005288 0.351543 -0.032473 -0.030269 5.111681 13 H -0.002562 -0.000133 -0.030269 0.004279 -0.009863 0.367222 14 H -0.001858 -0.000157 -0.032473 -0.008683 0.004279 0.360620 15 C -0.000365 -0.000365 -0.000047 -0.000008 0.000002 -0.000047 16 H 0.000090 0.000090 -0.000086 -0.000003 0.000001 -0.000086 17 H -0.000004 -0.000004 0.000014 0.000000 0.000000 0.000014 18 O 0.000432 -0.000065 0.000215 0.000001 0.000001 0.002811 19 O -0.000065 0.000432 0.002811 0.000069 -0.000061 0.000215 20 C -0.037270 0.005480 -0.016249 0.001435 0.000220 -0.033795 21 H -0.003932 -0.000193 0.000491 -0.000441 0.000020 0.000160 22 C 0.005480 -0.037270 -0.033795 -0.005205 0.003783 -0.016249 23 H -0.000193 -0.003932 0.000160 0.006535 -0.000230 0.000491 13 14 15 16 17 18 1 C 0.002201 0.000968 0.001171 0.001422 0.000368 -0.000935 2 C -0.004543 0.005205 0.001171 0.001422 0.000368 0.005344 3 C -0.025572 -0.036319 0.000408 0.002649 -0.000444 -0.049861 4 C 0.001518 0.001133 0.000408 0.002649 -0.000444 0.000024 5 H -0.000009 0.000018 -0.000082 0.000313 -0.000003 -0.000027 6 H 0.000506 -0.000170 -0.000082 0.000313 -0.000003 0.000132 7 H -0.002562 -0.001858 -0.000365 0.000090 -0.000004 0.000432 8 H -0.000133 -0.000157 -0.000365 0.000090 -0.000004 -0.000065 9 C -0.030269 -0.032473 -0.000047 -0.000086 0.000014 0.000215 10 H 0.004279 -0.008683 -0.000008 -0.000003 0.000000 0.000001 11 H -0.009863 0.004279 0.000002 0.000001 0.000000 0.000001 12 C 0.367222 0.360620 -0.000047 -0.000086 0.000014 0.002811 13 H 0.583397 -0.036783 0.000002 0.000001 0.000000 -0.000061 14 H -0.036783 0.605967 -0.000008 -0.000003 0.000000 0.000069 15 C 0.000002 -0.000008 4.639607 0.358832 0.364983 0.264797 16 H 0.000001 -0.000003 0.358832 0.673620 -0.069857 -0.049626 17 H 0.000000 0.000000 0.364983 -0.069857 0.627349 -0.034084 18 O -0.000061 0.000069 0.264797 -0.049626 -0.034084 8.247638 19 O 0.000001 0.000001 0.264797 -0.049626 -0.034084 -0.048662 20 C 0.003783 -0.005205 -0.059601 0.001235 0.003252 0.246287 21 H -0.000230 0.006535 0.006309 -0.000527 0.000260 -0.041649 22 C 0.000220 0.001435 -0.059601 0.001235 0.003253 -0.036361 23 H 0.000020 -0.000441 0.006309 -0.000527 0.000260 0.002296 19 20 21 22 23 1 C 0.005344 -0.028431 0.000872 -0.026687 0.005960 2 C -0.000935 -0.026687 0.005960 -0.028431 0.000872 3 C 0.000024 0.343218 -0.064674 -0.048107 0.002838 4 C -0.049861 -0.048107 0.002838 0.343218 -0.064674 5 H 0.000132 0.000063 0.000019 0.002309 -0.000173 6 H -0.000027 0.002309 -0.000173 0.000063 0.000019 7 H -0.000065 -0.037270 -0.003932 0.005480 -0.000193 8 H 0.000432 0.005480 -0.000193 -0.037270 -0.003932 9 C 0.002811 -0.016249 0.000491 -0.033795 0.000160 10 H 0.000069 0.001435 -0.000441 -0.005205 0.006535 11 H -0.000061 0.000220 0.000020 0.003783 -0.000230 12 C 0.000215 -0.033795 0.000160 -0.016249 0.000491 13 H 0.000001 0.003783 -0.000230 0.000220 0.000020 14 H 0.000001 -0.005205 0.006535 0.001435 -0.000441 15 C 0.264797 -0.059601 0.006309 -0.059601 0.006309 16 H -0.049626 0.001235 -0.000527 0.001235 -0.000527 17 H -0.034084 0.003252 0.000260 0.003253 0.000260 18 O -0.048662 0.246287 -0.041649 -0.036361 0.002296 19 O 8.247638 -0.036361 0.002296 0.246287 -0.041649 20 C -0.036361 4.892630 0.365726 0.331143 -0.034798 21 H 0.002296 0.365726 0.627299 -0.034798 -0.005568 22 C 0.246287 0.331143 -0.034798 4.892630 0.365726 23 H -0.041649 -0.034798 -0.005568 0.365726 0.627299 Mulliken charges: 1 1 C -0.113998 2 C -0.113998 3 C -0.147984 4 C -0.147984 5 H 0.131078 6 H 0.131078 7 H 0.131865 8 H 0.131865 9 C -0.276459 10 H 0.135870 11 H 0.146875 12 C -0.276459 13 H 0.146875 14 H 0.135870 15 C 0.211411 16 H 0.126467 17 H 0.138807 18 O -0.508716 19 O -0.508716 20 C 0.129724 21 H 0.133402 22 C 0.129724 23 H 0.133402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017080 3 C -0.016118 4 C -0.016118 9 C 0.006286 12 C 0.006286 15 C 0.476685 18 O -0.508716 19 O -0.508716 20 C 0.263126 22 C 0.263126 Electronic spatial extent (au): = 1343.1033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6755 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= -5.0455 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7011 YYYY= -445.6099 ZZZZ= -349.6688 XXXY= 0.0000 XXXZ= -5.4143 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3192 ZZZY= 0.0000 XXYY= -250.0530 XXZZ= -222.8156 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066465623D+02 E-N=-2.515053824556D+03 KE= 4.960199770409D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611598 16 O -0.750886 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655555 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004351 23 O -0.499175 1.573286 24 O -0.497109 1.188455 25 O -0.482779 1.455074 26 O -0.463443 1.149504 27 O -0.438168 1.470880 28 O -0.425410 1.185418 29 O -0.410119 1.247953 30 O -0.400081 1.349452 31 O -0.392427 1.552668 32 O -0.380534 1.272574 33 O -0.377141 1.418583 34 O -0.348714 1.567188 35 O -0.344940 1.574099 36 O -0.325571 2.237077 37 O -0.309059 1.459704 38 O -0.302317 1.580025 39 O -0.261942 1.612210 40 O -0.257652 2.138173 41 O -0.232180 1.732964 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288851 45 V 0.116760 0.925706 46 V 0.126804 1.647517 47 V 0.139419 1.036995 48 V 0.145294 1.227539 49 V 0.145501 1.326064 50 V 0.161939 1.279274 51 V 0.163583 1.437118 52 V 0.165199 1.462185 53 V 0.184130 1.231470 54 V 0.185444 1.244471 55 V 0.195132 1.330528 56 V 0.206791 1.720960 57 V 0.211609 1.642386 58 V 0.224739 1.678879 59 V 0.228396 1.345013 60 V 0.238406 2.262721 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908825 64 V 0.316901 2.134018 65 V 0.344926 1.940994 66 V 0.412314 2.084249 67 V 0.414580 2.306724 68 V 0.482693 1.591793 69 V 0.507011 2.120541 70 V 0.527165 1.955129 71 V 0.535601 1.884556 72 V 0.540798 2.626998 73 V 0.559943 2.117024 74 V 0.564685 2.336912 75 V 0.581442 1.864689 76 V 0.596312 2.428201 77 V 0.607635 2.275308 78 V 0.616798 2.488715 79 V 0.637085 2.072867 80 V 0.639006 2.727387 81 V 0.655241 2.555913 82 V 0.686248 2.595891 83 V 0.686549 2.258092 84 V 0.708335 2.306682 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802982 2.483153 89 V 0.817738 2.356041 90 V 0.825673 2.815879 91 V 0.838850 2.570434 92 V 0.841881 2.706106 93 V 0.854250 2.520515 94 V 0.856024 2.398362 95 V 0.857284 2.699938 96 V 0.876614 2.743623 97 V 0.888611 2.396613 98 V 0.889500 2.818866 99 V 0.899358 2.612438 100 V 0.919022 2.545506 101 V 0.931548 2.697228 102 V 0.948393 2.792777 103 V 0.962358 2.762709 104 V 0.964052 2.503737 105 V 0.977223 2.597614 106 V 1.008642 2.595914 107 V 1.070070 2.655759 108 V 1.107316 2.604110 109 V 1.108403 2.749579 110 V 1.147202 2.600386 111 V 1.178598 2.470609 112 V 1.195584 2.769823 113 V 1.215934 2.252886 114 V 1.272004 2.385668 115 V 1.284793 2.421372 116 V 1.300878 2.671133 117 V 1.385276 2.960362 118 V 1.393039 2.854084 119 V 1.479622 2.625835 120 V 1.495972 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836011 123 V 1.618788 2.806169 124 V 1.636166 2.820493 125 V 1.681341 2.894474 126 V 1.707063 3.007275 127 V 1.707865 2.952998 128 V 1.712530 3.023376 129 V 1.746574 3.099278 130 V 1.749884 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075337 133 V 1.834619 3.160423 134 V 1.851491 3.053066 135 V 1.865303 3.147538 136 V 1.878026 3.566518 137 V 1.928306 3.416686 138 V 1.957434 3.268097 139 V 1.959291 3.421983 140 V 1.999321 3.447035 141 V 2.013071 3.952874 142 V 2.026601 3.614267 143 V 2.043210 3.410272 144 V 2.045765 3.629248 145 V 2.059921 3.704470 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137188 3.626212 149 V 2.218586 3.817101 150 V 2.222344 3.630894 151 V 2.245368 3.718274 152 V 2.250938 3.954384 153 V 2.282066 3.635579 154 V 2.285166 3.656071 155 V 2.310645 3.676165 156 V 2.364172 3.797308 157 V 2.417371 3.754903 158 V 2.420579 3.906940 159 V 2.446787 3.920772 160 V 2.454276 3.866001 161 V 2.483784 3.936190 162 V 2.494378 3.967504 163 V 2.546863 4.033792 164 V 2.589885 4.107260 165 V 2.630359 4.334963 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699856 4.172211 170 V 2.702999 4.205265 171 V 2.743157 4.380072 172 V 2.819702 4.336326 173 V 2.843540 4.520624 174 V 2.878589 4.677372 175 V 2.888330 4.567135 176 V 2.937286 4.677538 177 V 2.970390 4.504520 178 V 3.145812 5.105366 179 V 4.028665 10.807884 180 V 4.182259 10.211082 181 V 4.204140 10.679786 182 V 4.275298 10.184722 183 V 4.293750 10.399079 184 V 4.418466 10.691730 185 V 4.422059 10.511250 186 V 4.564750 10.565205 187 V 4.570098 10.684286 188 V 4.723817 11.154867 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199770409D+02 1\1\GINC-CX1-1-10-2\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,0.3568989828,-0.31998 61542,0.0175009236\C,0.3569041628,-1.6587349022,0.0174603633\C,0.46237 17048,-2.2838742375,-1.3541312138\C,0.4623617895,0.305237112,-1.354052 7362\H,0.2870824949,0.2883759913,0.915180665\H,0.2870923678,-2.2671520 133,0.9151032166\H,0.4434052479,-3.3771233385,-1.3201055712\H,0.443387 0365,1.3984840109,-1.3199609159\C,1.7684664257,-0.2113033236,-2.026632 3017\H,1.8334699748,0.1792683931,-3.0501665803\H,2.6331153129,0.180430 6118,-1.482516236\C,1.7684721676,-1.7672830865,-2.0266798131\H,2.63312 42978,-2.1590438877,-1.4825882404\H,1.8334780161,-2.1577917542,-3.0502 380077\C,-2.6143204298,-0.9893336754,-1.1933422359\H,-2.5179794426,-0. 9893649748,-0.0978265357\H,-3.6734454208,-0.9893293717,-1.4781785284\O ,-1.993923445,-2.1331399095,-1.7455128453\O,-1.9939323036,0.1545089869 ,-1.7454470921\C,-0.7053977195,-1.7662000829,-2.2308944485\H,-0.609603 864,-2.1770724194,-3.2435838913\C,-0.7054031345,-0.2123928004,-2.23084 81235\H,-0.6096106319,0.1985407024,-3.2435128514\\Version=ES64L-G09Rev D.01\State=1-A\HF=-500.5857096\RMSD=4.101e-09\RMSF=2.686e-05\Dipole=0. 6590069,0.0000016,0.0377178\Quadrupole=-0.6948199,-1.334061,2.0288809, 0.0000451,-1.4614597,-0.0001013\PG=C01 [X(C9H12O2)]\\@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 23 minutes 25.9 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Mon Feb 6 18:49:02 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,0,0.3568989828,-0.3199861542,0.0175009236 C,0,0.3569041628,-1.6587349022,0.0174603633 C,0,0.4623717048,-2.2838742375,-1.3541312138 C,0,0.4623617895,0.305237112,-1.3540527362 H,0,0.2870824949,0.2883759913,0.915180665 H,0,0.2870923678,-2.2671520133,0.9151032166 H,0,0.4434052479,-3.3771233385,-1.3201055712 H,0,0.4433870365,1.3984840109,-1.3199609159 C,0,1.7684664257,-0.2113033236,-2.0266323017 H,0,1.8334699748,0.1792683931,-3.0501665803 H,0,2.6331153129,0.1804306118,-1.482516236 C,0,1.7684721676,-1.7672830865,-2.0266798131 H,0,2.6331242978,-2.1590438877,-1.4825882404 H,0,1.8334780161,-2.1577917542,-3.0502380077 C,0,-2.6143204298,-0.9893336754,-1.1933422359 H,0,-2.5179794426,-0.9893649748,-0.0978265357 H,0,-3.6734454208,-0.9893293717,-1.4781785284 O,0,-1.993923445,-2.1331399095,-1.7455128453 O,0,-1.9939323036,0.1545089869,-1.7454470921 C,0,-0.7053977195,-1.7662000829,-2.2308944485 H,0,-0.609603864,-2.1770724194,-3.2435838913 C,0,-0.7054031345,-0.2123928004,-2.2308481235 H,0,-0.6096106319,0.1985407024,-3.2435128514 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.511 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.511 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5573 calculate D2E/DX2 analytically ! ! R8 R(3,20) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,22) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.556 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0974 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0997 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0968 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.425 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.425 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0971 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.5538 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4405 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 124.0473 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.5123 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4405 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 124.0473 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.5123 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 112.5825 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 108.2597 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 108.8346 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 111.0691 calculate D2E/DX2 analytically ! ! A11 A(7,3,20) 109.7826 calculate D2E/DX2 analytically ! ! A12 A(12,3,20) 106.0766 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 112.5825 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 108.2596 calculate D2E/DX2 analytically ! ! A15 A(1,4,22) 108.8347 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 111.069 calculate D2E/DX2 analytically ! ! A17 A(8,4,22) 109.7826 calculate D2E/DX2 analytically ! ! A18 A(9,4,22) 106.0766 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.5384 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 109.2238 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 109.3728 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8328 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.8463 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.98 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 109.3728 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 109.2239 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 109.5384 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.98 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.8463 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 110.0784 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 110.5275 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 110.5276 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 108.8076 calculate D2E/DX2 analytically ! ! A35 A(17,15,19) 108.8076 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 108.0347 calculate D2E/DX2 analytically ! ! A37 A(15,18,20) 108.7574 calculate D2E/DX2 analytically ! ! A38 A(15,19,22) 108.7574 calculate D2E/DX2 analytically ! ! A39 A(3,20,18) 113.7507 calculate D2E/DX2 analytically ! ! A40 A(3,20,21) 109.3555 calculate D2E/DX2 analytically ! ! A41 A(3,20,22) 109.5188 calculate D2E/DX2 analytically ! ! A42 A(18,20,21) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(18,20,22) 104.9214 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 111.9965 calculate D2E/DX2 analytically ! ! A45 A(4,22,19) 113.7507 calculate D2E/DX2 analytically ! ! A46 A(4,22,20) 109.5188 calculate D2E/DX2 analytically ! ! A47 A(4,22,23) 109.3555 calculate D2E/DX2 analytically ! ! A48 A(19,22,20) 104.9214 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 107.2743 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 111.9965 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -179.9499 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 179.9499 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 179.0751 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -57.749 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,22) 57.1264 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.8762 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 122.2997 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,22) -122.8249 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -179.0751 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 57.749 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) -57.1264 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 0.8762 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -122.2997 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,20) 122.8249 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -54.7007 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 66.9376 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -176.3722 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) -178.7878 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -57.1495 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 59.5406 calculate D2E/DX2 analytically ! ! D23 D(20,3,12,9) 61.971 calculate D2E/DX2 analytically ! ! D24 D(20,3,12,13) -176.3906 calculate D2E/DX2 analytically ! ! D25 D(20,3,12,14) -59.7005 calculate D2E/DX2 analytically ! ! D26 D(2,3,20,18) -62.8135 calculate D2E/DX2 analytically ! ! D27 D(2,3,20,21) 177.2902 calculate D2E/DX2 analytically ! ! D28 D(2,3,20,22) 54.2164 calculate D2E/DX2 analytically ! ! D29 D(7,3,20,18) 60.8196 calculate D2E/DX2 analytically ! ! D30 D(7,3,20,21) -59.0766 calculate D2E/DX2 analytically ! ! D31 D(7,3,20,22) 177.8496 calculate D2E/DX2 analytically ! ! D32 D(12,3,20,18) -179.098 calculate D2E/DX2 analytically ! ! D33 D(12,3,20,21) 61.0058 calculate D2E/DX2 analytically ! ! D34 D(12,3,20,22) -62.068 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 176.3723 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -66.9376 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 54.7007 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -59.5406 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 57.1495 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 178.7878 calculate D2E/DX2 analytically ! ! D41 D(22,4,9,10) 59.7006 calculate D2E/DX2 analytically ! ! D42 D(22,4,9,11) 176.3907 calculate D2E/DX2 analytically ! ! D43 D(22,4,9,12) -61.971 calculate D2E/DX2 analytically ! ! D44 D(1,4,22,19) 62.8137 calculate D2E/DX2 analytically ! ! D45 D(1,4,22,20) -54.2163 calculate D2E/DX2 analytically ! ! D46 D(1,4,22,23) -177.2901 calculate D2E/DX2 analytically ! ! D47 D(8,4,22,19) -60.8195 calculate D2E/DX2 analytically ! ! D48 D(8,4,22,20) -177.8495 calculate D2E/DX2 analytically ! ! D49 D(8,4,22,23) 59.0767 calculate D2E/DX2 analytically ! ! D50 D(9,4,22,19) 179.0981 calculate D2E/DX2 analytically ! ! D51 D(9,4,22,20) 62.0681 calculate D2E/DX2 analytically ! ! D52 D(9,4,22,23) -61.0057 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -120.5731 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 120.8796 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -120.8797 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 118.5473 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 120.573 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -118.5473 calculate D2E/DX2 analytically ! ! D62 D(16,15,18,20) -99.565 calculate D2E/DX2 analytically ! ! D63 D(17,15,18,20) 139.452 calculate D2E/DX2 analytically ! ! D64 D(19,15,18,20) 21.4787 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,22) 99.5649 calculate D2E/DX2 analytically ! ! D66 D(17,15,19,22) -139.4521 calculate D2E/DX2 analytically ! ! D67 D(18,15,19,22) -21.4787 calculate D2E/DX2 analytically ! ! D68 D(15,18,20,3) 106.8076 calculate D2E/DX2 analytically ! ! D69 D(15,18,20,21) -132.1256 calculate D2E/DX2 analytically ! ! D70 D(15,18,20,22) -12.864 calculate D2E/DX2 analytically ! ! D71 D(15,19,22,4) -106.8075 calculate D2E/DX2 analytically ! ! D72 D(15,19,22,20) 12.8641 calculate D2E/DX2 analytically ! ! D73 D(15,19,22,23) 132.1258 calculate D2E/DX2 analytically ! ! D74 D(3,20,22,4) -0.0001 calculate D2E/DX2 analytically ! ! D75 D(3,20,22,19) -122.4587 calculate D2E/DX2 analytically ! ! D76 D(3,20,22,23) 121.496 calculate D2E/DX2 analytically ! ! D77 D(18,20,22,4) 122.4586 calculate D2E/DX2 analytically ! ! D78 D(18,20,22,19) -0.0001 calculate D2E/DX2 analytically ! ! D79 D(18,20,22,23) -116.0454 calculate D2E/DX2 analytically ! ! D80 D(21,20,22,4) -121.4962 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,19) 116.0452 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) -0.0001 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 0.356899 -0.319986 0.017501 2 6 0 0.356904 -1.658735 0.017460 3 6 0 0.462372 -2.283874 -1.354131 4 6 0 0.462362 0.305237 -1.354053 5 1 0 0.287082 0.288376 0.915181 6 1 0 0.287092 -2.267152 0.915103 7 1 0 0.443405 -3.377123 -1.320106 8 1 0 0.443387 1.398484 -1.319961 9 6 0 1.768466 -0.211303 -2.026632 10 1 0 1.833470 0.179268 -3.050167 11 1 0 2.633115 0.180431 -1.482516 12 6 0 1.768472 -1.767283 -2.026680 13 1 0 2.633124 -2.159044 -1.482588 14 1 0 1.833478 -2.157792 -3.050238 15 6 0 -2.614320 -0.989334 -1.193342 16 1 0 -2.517979 -0.989365 -0.097827 17 1 0 -3.673445 -0.989329 -1.478179 18 8 0 -1.993923 -2.133140 -1.745513 19 8 0 -1.993932 0.154509 -1.745447 20 6 0 -0.705398 -1.766200 -2.230894 21 1 0 -0.609604 -2.177072 -3.243584 22 6 0 -0.705403 -0.212393 -2.230848 23 1 0 -0.609611 0.198541 -3.243513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511022 0.000000 4 C 1.511022 2.397781 2.589111 0.000000 5 H 1.086650 2.145231 3.434672 2.276055 0.000000 6 H 2.145231 1.086650 2.276055 3.434672 2.555528 7 H 3.338078 2.179317 1.093943 3.682566 4.296141 8 H 2.179317 3.338078 3.682566 1.093943 2.500526 9 C 2.486527 2.875045 2.540412 1.557269 3.331432 10 H 3.440945 3.868958 3.289912 2.184630 4.257605 11 H 2.771575 3.288403 3.286550 2.178130 3.356259 12 C 2.875045 2.486527 1.557269 2.540412 3.882627 13 H 3.288404 2.771576 2.178130 3.286550 4.152478 14 H 3.868958 3.440945 2.184630 3.289911 4.909136 15 C 3.277547 3.277547 3.341814 3.341813 3.807433 16 H 2.954030 2.954032 3.483755 3.483753 3.244561 17 H 4.350719 4.350719 4.335460 4.335460 4.800675 18 O 3.452841 2.976495 2.491844 3.483139 4.259814 19 O 2.976498 3.452843 3.483141 2.491845 3.507120 20 C 2.876681 2.489002 1.549318 2.534436 3.886398 21 H 3.875251 3.440526 2.174987 3.298681 4.917093 22 C 2.489003 2.876681 2.534436 1.549318 3.336659 23 H 3.440526 3.875251 3.298680 2.174987 4.255216 6 7 8 9 10 6 H 0.000000 7 H 2.500526 0.000000 8 H 4.296141 4.775607 0.000000 9 C 3.882627 3.503910 2.201507 0.000000 10 H 4.909136 4.192054 2.532277 1.097449 0.000000 11 H 4.152477 4.180598 2.510974 1.094137 1.759819 12 C 3.331432 2.201507 3.503910 1.555980 2.200185 13 H 3.356259 2.510973 4.180598 2.199389 2.926509 14 H 4.257605 2.532278 4.192053 2.200185 2.337060 15 C 3.807435 3.881661 3.881660 4.528634 4.959462 16 H 3.244564 3.995642 3.995638 4.764377 5.386755 17 H 4.800676 4.761828 4.761827 5.524539 5.844902 18 O 3.507117 2.769303 4.312070 4.234154 4.658143 19 O 4.259817 4.312071 2.769303 3.790584 4.043750 20 C 3.336659 2.178155 3.487798 2.929067 3.301803 21 H 4.255215 2.499744 4.194487 3.316691 3.399759 22 C 3.886398 3.487798 2.178155 2.482284 2.696397 23 H 4.917093 4.194486 2.499744 2.702595 2.450795 11 12 13 14 15 11 H 0.000000 12 C 2.199389 0.000000 13 H 2.339475 1.094137 0.000000 14 H 2.926509 1.097449 1.759819 0.000000 15 C 5.384009 4.528634 5.384010 4.959462 0.000000 16 H 5.460729 4.764378 5.460731 5.386756 1.099744 17 H 6.414130 5.524539 6.414131 5.844902 1.096758 18 O 5.179890 3.790584 4.634584 4.043750 1.413534 19 O 4.634585 4.234154 5.179891 4.658142 1.413534 20 C 3.936383 2.482285 3.443838 2.696397 2.307384 21 H 4.378859 2.702597 3.690084 2.450796 3.103724 22 C 3.443837 2.929066 3.936383 3.301802 2.307384 23 H 3.690082 3.316689 4.378857 3.399756 3.103725 16 17 18 19 20 16 H 0.000000 17 H 1.800131 0.000000 18 O 2.073096 2.049528 0.000000 19 O 2.073096 2.049528 2.287649 0.000000 20 C 2.904979 3.159021 1.424970 2.363282 0.000000 21 H 3.866308 3.730216 2.040218 3.097911 1.097056 22 C 2.904978 3.159022 2.363283 1.424970 1.553807 23 H 3.866308 3.730218 3.097912 2.040217 2.212414 21 22 23 21 H 0.000000 22 C 2.212414 0.000000 23 H 2.375613 1.097056 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632221 0.669372 1.479902 2 6 0 0.632222 -0.669376 1.479900 3 6 0 0.731374 -1.294556 0.107856 4 6 0 0.731373 1.294556 0.107860 5 1 0 0.566538 1.277761 2.377876 6 1 0 0.566539 -1.277767 2.377873 7 1 0 0.712561 -2.387804 0.142000 8 1 0 0.712559 2.387804 0.142007 9 6 0 2.034367 0.777991 -0.570708 10 1 0 2.094661 1.168533 -1.594542 11 1 0 2.901512 1.169738 -0.030588 12 6 0 2.034367 -0.777988 -0.570711 13 1 0 2.901513 -1.169736 -0.030593 14 1 0 2.094661 -1.168527 -1.594546 15 6 0 -2.344541 0.000000 0.282765 16 1 0 -2.243160 0.000000 1.377825 17 1 0 -3.404966 -0.000001 0.002805 18 8 0 -1.726696 -1.143824 -0.272222 19 8 0 -1.726697 1.143824 -0.272222 20 6 0 -0.440416 -0.776903 -0.763539 21 1 0 -0.349285 -1.187805 -1.776646 22 6 0 -0.440416 0.776904 -0.763537 23 1 0 -0.349284 1.187808 -1.776644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406856 1.1622979 1.0592415 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.194724348108 1.264930256392 2.796610119341 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.194724348108 1.264930256392 2.796610119341 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.194724348108 1.264930256392 2.796610119341 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.194724348108 1.264930256392 2.796610119341 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.194725559646 -1.264938239220 2.796606524634 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.194725559646 -1.264938239220 2.796606524634 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.194725559646 -1.264938239220 2.796606524634 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.194725559646 -1.264938239220 2.796606524634 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.382096446856 -2.446355902914 0.203818468596 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 1.382096446856 -2.446355902914 0.203818468596 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 1.382096446856 -2.446355902914 0.203818468596 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.382096446856 -2.446355902914 0.203818468596 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.382094298246 2.446355477513 0.203825485521 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 1.382094298246 2.446355477513 0.203825485521 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 1.382094298246 2.446355477513 0.203825485521 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.382094298246 2.446355477513 0.203825485521 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 1.070602038086 2.414617535634 4.493534957811 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 1.070602038086 2.414617535634 4.493534957811 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 1.070604321892 -2.414630520274 4.493528052554 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 1.070604321892 -2.414630520274 4.493528052554 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.346544602115 -4.512295319793 0.268341566916 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 1.346544602115 -4.512295319793 0.268341566916 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.346540784229 4.512294692939 0.268354326476 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 1.346540784229 4.512294692939 0.268354326476 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.844396020375 1.470190461683 -1.078482463180 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 3.844396020375 1.470190461683 -1.078482463180 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 3.844396020375 1.470190461683 -1.078482463180 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.844396020375 1.470190461683 -1.078482463180 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.958334943810 2.208207768650 -3.013248079075 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 3.958334943810 2.208207768650 -3.013248079075 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.483062583086 2.210484480988 -0.057803739031 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 5.483062583086 2.210484480988 -0.057803739031 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.844396898803 -1.470185159876 -1.078487337053 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 3.844396898803 -1.470185159876 -1.078487337053 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 3.844396898803 -1.470185159876 -1.078487337053 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.844396898803 -1.470185159876 -1.078487337053 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.483064563394 -2.210481620116 -0.057812145849 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 5.483064563394 -2.210481620116 -0.057812145849 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.958335160969 -2.208195867921 -3.013255519028 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 3.958335160969 -2.208195867921 -3.013255519028 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.430541276218 -0.000000324924 0.534347897619 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 -4.430541276218 -0.000000324924 0.534347897619 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 -4.430541276218 -0.000000324924 0.534347897619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.430541276218 -0.000000324924 0.534347897619 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -4.238958061822 -0.000000303152 2.603712803124 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 -4.238958061822 -0.000000303152 2.603712803124 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 -6.434453311298 -0.000000963518 0.005301603925 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 -6.434453311298 -0.000000963518 0.005301603925 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 -3.262982228329 -2.161514955966 -0.514425060532 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 -3.262982228329 -2.161514955966 -0.514425060532 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 -3.262982228329 -2.161514955966 -0.514425060532 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 -3.262982228329 -2.161514955966 -0.514425060532 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.262984342618 2.161514948318 -0.514425637999 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 -3.262984342618 2.161514948318 -0.514425637999 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 -3.262984342618 2.161514948318 -0.514425637999 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.262984342618 2.161514948318 -0.514425637999 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -0.832266102320 -1.468133904883 -1.442879239454 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 -0.832266102320 -1.468133904883 -1.442879239454 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 -0.832266102320 -1.468133904883 -1.442879239454 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -0.832266102320 -1.468133904883 -1.442879239454 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -0.660053160759 -2.244625973699 -3.357375308054 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 -0.660053160759 -2.244625973699 -3.357375308054 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 -0.832266386532 1.468136323748 -1.442876491858 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 -0.832266386532 1.468136323748 -1.442876491858 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 -0.832266386532 1.468136323748 -1.442876491858 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 -0.832266386532 1.468136323748 -1.442876491858 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.660050737920 2.244632226331 -3.357370716527 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 -0.660050737920 2.244632226331 -3.357370716527 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 674.9066465623 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= 8.99D-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) = -500.585709602 A.U. after 1 cycles NFock= 1 Conv=0.21D-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= 7.50D+01 3.70D+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= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.26D-13 8.09D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.58D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02866 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41847 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 4 2PY 0.00001 0.00004 0.00003 0.00007 0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00008 0.00025 0.00091 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0.53091 104 2S 0.32221 105 14 H 1S 0.53121 106 2S 0.33292 107 15 C 1S 1.99195 108 2S 0.70945 109 2PX 0.71840 110 2PY 0.53872 111 2PZ 0.73217 112 3S 0.44131 113 3PX 0.23053 114 3PY 0.10519 115 3PZ 0.24303 116 4XX 0.01302 117 4YY 0.00460 118 4ZZ 0.01385 119 4XY 0.01904 120 4XZ 0.00722 121 4YZ 0.02011 122 16 H 1S 0.54247 123 2S 0.33106 124 17 H 1S 0.54209 125 2S 0.31910 126 18 O 1S 1.99232 127 2S 0.89334 128 2PX 0.87749 129 2PY 0.96183 130 2PZ 1.07858 131 3S 1.01987 132 3PX 0.47568 133 3PY 0.56538 134 3PZ 0.63507 135 4XX 0.00631 136 4YY -0.00268 137 4ZZ -0.01086 138 4XY 0.00775 139 4XZ 0.00335 140 4YZ 0.00529 141 19 O 1S 1.99232 142 2S 0.89334 143 2PX 0.87749 144 2PY 0.96183 145 2PZ 1.07858 146 3S 1.01987 147 3PX 0.47568 148 3PY 0.56538 149 3PZ 0.63507 150 4XX 0.00631 151 4YY -0.00268 152 4ZZ -0.01086 153 4XY 0.00775 154 4XZ 0.00335 155 4YZ 0.00529 156 20 C 1S 1.99261 157 2S 0.69756 158 2PX 0.60435 159 2PY 0.70764 160 2PZ 0.71347 161 3S 0.48199 162 3PX 0.13255 163 3PY 0.23491 164 3PZ 0.25930 165 4XX 0.00637 166 4YY -0.00086 167 4ZZ 0.00668 168 4XY 0.01078 169 4XZ 0.01509 170 4YZ 0.00783 171 21 H 1S 0.53916 172 2S 0.32744 173 22 C 1S 1.99261 174 2S 0.69756 175 2PX 0.60435 176 2PY 0.70764 177 2PZ 0.71347 178 3S 0.48199 179 3PX 0.13255 180 3PY 0.23491 181 3PZ 0.25930 182 4XX 0.00637 183 4YY -0.00086 184 4ZZ 0.00668 185 4XY 0.01078 186 4XZ 0.01509 187 4YZ 0.00783 188 23 H 1S 0.53916 189 2S 0.32744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941698 0.664726 -0.045469 0.360506 0.367828 -0.047095 2 C 0.664726 4.941698 0.360505 -0.045469 -0.047095 0.367828 3 C -0.045469 0.360505 5.082384 0.008008 0.005446 -0.042708 4 C 0.360506 -0.045469 0.008008 5.082384 -0.042708 0.005446 5 H 0.367828 -0.047095 0.005446 -0.042708 0.592201 -0.006758 6 H -0.047095 0.367828 -0.042708 0.005446 -0.006758 0.592201 7 H 0.006232 -0.036686 0.369219 0.000148 -0.000137 -0.005661 8 H -0.036686 0.006232 0.000148 0.369219 -0.005661 -0.000137 9 C -0.029883 -0.030771 -0.043913 0.327552 0.003026 -0.000116 10 H 0.005205 0.000968 0.001133 -0.036319 -0.000170 0.000018 11 H -0.004543 0.002201 0.001518 -0.025572 0.000506 -0.000009 12 C -0.030771 -0.029883 0.327552 -0.043913 -0.000116 0.003026 13 H 0.002201 -0.004543 -0.025572 0.001518 -0.000009 0.000506 14 H 0.000968 0.005205 -0.036319 0.001133 0.000018 -0.000170 15 C 0.001171 0.001171 0.000408 0.000408 -0.000082 -0.000082 16 H 0.001422 0.001422 0.002649 0.002649 0.000313 0.000313 17 H 0.000368 0.000368 -0.000444 -0.000444 -0.000003 -0.000003 18 O -0.000935 0.005344 -0.049861 0.000024 -0.000027 0.000132 19 O 0.005344 -0.000935 0.000024 -0.049861 0.000132 -0.000027 20 C -0.028431 -0.026687 0.343218 -0.048107 0.000063 0.002309 21 H 0.000872 0.005960 -0.064674 0.002838 0.000019 -0.000173 22 C -0.026687 -0.028431 -0.048107 0.343218 0.002309 0.000063 23 H 0.005960 0.000872 0.002838 -0.064674 -0.000173 0.000019 7 8 9 10 11 12 1 C 0.006232 -0.036686 -0.029883 0.005205 -0.004543 -0.030771 2 C -0.036686 0.006232 -0.030771 0.000968 0.002201 -0.029883 3 C 0.369219 0.000148 -0.043913 0.001133 0.001518 0.327552 4 C 0.000148 0.369219 0.327552 -0.036319 -0.025572 -0.043913 5 H -0.000137 -0.005661 0.003026 -0.000170 0.000506 -0.000116 6 H -0.005661 -0.000137 -0.000116 0.000018 -0.000009 0.003026 7 H 0.606830 0.000001 0.005288 -0.000157 -0.000133 -0.036562 8 H 0.000001 0.606830 -0.036562 -0.001858 -0.002562 0.005288 9 C 0.005288 -0.036562 5.111681 0.360620 0.367222 0.351543 10 H -0.000157 -0.001858 0.360620 0.605967 -0.036783 -0.032473 11 H -0.000133 -0.002562 0.367222 -0.036783 0.583397 -0.030269 12 C -0.036562 0.005288 0.351543 -0.032473 -0.030269 5.111681 13 H -0.002562 -0.000133 -0.030269 0.004279 -0.009863 0.367222 14 H -0.001858 -0.000157 -0.032473 -0.008683 0.004279 0.360620 15 C -0.000365 -0.000365 -0.000047 -0.000008 0.000002 -0.000047 16 H 0.000090 0.000090 -0.000086 -0.000003 0.000001 -0.000086 17 H -0.000004 -0.000004 0.000014 0.000000 0.000000 0.000014 18 O 0.000432 -0.000065 0.000215 0.000001 0.000001 0.002811 19 O -0.000065 0.000432 0.002811 0.000069 -0.000061 0.000215 20 C -0.037270 0.005480 -0.016249 0.001435 0.000220 -0.033795 21 H -0.003932 -0.000193 0.000491 -0.000441 0.000020 0.000160 22 C 0.005480 -0.037270 -0.033795 -0.005205 0.003783 -0.016249 23 H -0.000193 -0.003932 0.000160 0.006535 -0.000230 0.000491 13 14 15 16 17 18 1 C 0.002201 0.000968 0.001171 0.001422 0.000368 -0.000935 2 C -0.004543 0.005205 0.001171 0.001422 0.000368 0.005344 3 C -0.025572 -0.036319 0.000408 0.002649 -0.000444 -0.049861 4 C 0.001518 0.001133 0.000408 0.002649 -0.000444 0.000024 5 H -0.000009 0.000018 -0.000082 0.000313 -0.000003 -0.000027 6 H 0.000506 -0.000170 -0.000082 0.000313 -0.000003 0.000132 7 H -0.002562 -0.001858 -0.000365 0.000090 -0.000004 0.000432 8 H -0.000133 -0.000157 -0.000365 0.000090 -0.000004 -0.000065 9 C -0.030269 -0.032473 -0.000047 -0.000086 0.000014 0.000215 10 H 0.004279 -0.008683 -0.000008 -0.000003 0.000000 0.000001 11 H -0.009863 0.004279 0.000002 0.000001 0.000000 0.000001 12 C 0.367222 0.360620 -0.000047 -0.000086 0.000014 0.002811 13 H 0.583397 -0.036783 0.000002 0.000001 0.000000 -0.000061 14 H -0.036783 0.605967 -0.000008 -0.000003 0.000000 0.000069 15 C 0.000002 -0.000008 4.639607 0.358832 0.364983 0.264797 16 H 0.000001 -0.000003 0.358832 0.673620 -0.069857 -0.049626 17 H 0.000000 0.000000 0.364983 -0.069857 0.627349 -0.034084 18 O -0.000061 0.000069 0.264797 -0.049626 -0.034084 8.247638 19 O 0.000001 0.000001 0.264797 -0.049626 -0.034084 -0.048662 20 C 0.003783 -0.005205 -0.059601 0.001235 0.003252 0.246287 21 H -0.000230 0.006535 0.006309 -0.000527 0.000260 -0.041649 22 C 0.000220 0.001435 -0.059601 0.001235 0.003253 -0.036361 23 H 0.000020 -0.000441 0.006309 -0.000527 0.000260 0.002296 19 20 21 22 23 1 C 0.005344 -0.028431 0.000872 -0.026687 0.005960 2 C -0.000935 -0.026687 0.005960 -0.028431 0.000872 3 C 0.000024 0.343218 -0.064674 -0.048107 0.002838 4 C -0.049861 -0.048107 0.002838 0.343218 -0.064674 5 H 0.000132 0.000063 0.000019 0.002309 -0.000173 6 H -0.000027 0.002309 -0.000173 0.000063 0.000019 7 H -0.000065 -0.037270 -0.003932 0.005480 -0.000193 8 H 0.000432 0.005480 -0.000193 -0.037270 -0.003932 9 C 0.002811 -0.016249 0.000491 -0.033795 0.000160 10 H 0.000069 0.001435 -0.000441 -0.005205 0.006535 11 H -0.000061 0.000220 0.000020 0.003783 -0.000230 12 C 0.000215 -0.033795 0.000160 -0.016249 0.000491 13 H 0.000001 0.003783 -0.000230 0.000220 0.000020 14 H 0.000001 -0.005205 0.006535 0.001435 -0.000441 15 C 0.264797 -0.059601 0.006309 -0.059601 0.006309 16 H -0.049626 0.001235 -0.000527 0.001235 -0.000527 17 H -0.034084 0.003252 0.000260 0.003253 0.000260 18 O -0.048662 0.246287 -0.041649 -0.036361 0.002296 19 O 8.247638 -0.036361 0.002296 0.246287 -0.041649 20 C -0.036361 4.892630 0.365726 0.331143 -0.034798 21 H 0.002296 0.365726 0.627299 -0.034798 -0.005568 22 C 0.246287 0.331143 -0.034798 4.892630 0.365726 23 H -0.041649 -0.034798 -0.005568 0.365726 0.627299 Mulliken charges: 1 1 C -0.113998 2 C -0.113998 3 C -0.147983 4 C -0.147983 5 H 0.131078 6 H 0.131078 7 H 0.131865 8 H 0.131865 9 C -0.276459 10 H 0.135870 11 H 0.146875 12 C -0.276459 13 H 0.146875 14 H 0.135870 15 C 0.211411 16 H 0.126467 17 H 0.138807 18 O -0.508716 19 O -0.508716 20 C 0.129723 21 H 0.133402 22 C 0.129723 23 H 0.133402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017080 3 C -0.016118 4 C -0.016118 9 C 0.006286 12 C 0.006286 15 C 0.476685 18 O -0.508716 19 O -0.508716 20 C 0.263126 22 C 0.263126 APT charges: 1 1 C -0.035101 2 C -0.035101 3 C 0.049084 4 C 0.049084 5 H 0.011831 6 H 0.011831 7 H -0.043183 8 H -0.043183 9 C 0.091033 10 H -0.042335 11 H -0.040329 12 C 0.091033 13 H -0.040329 14 H -0.042335 15 C 0.839478 16 H -0.093061 17 H -0.079989 18 O -0.688286 19 O -0.688286 20 C 0.434933 21 H -0.070860 22 C 0.434933 23 H -0.070860 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023271 2 C -0.023270 3 C 0.005901 4 C 0.005901 9 C 0.008369 12 C 0.008369 15 C 0.666429 18 O -0.688286 19 O -0.688286 20 C 0.364072 22 C 0.364073 Electronic spatial extent (au): = 1343.1033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6755 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= -5.0455 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7011 YYYY= -445.6099 ZZZZ= -349.6688 XXXY= 0.0000 XXXZ= -5.4143 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3192 ZZZY= 0.0000 XXYY= -250.0530 XXZZ= -222.8156 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066465623D+02 E-N=-2.515053822210D+03 KE= 4.960199762004D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148003 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079003 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611598 16 O -0.750885 1.498670 17 O -0.742102 1.487954 18 O -0.639410 1.697248 19 O -0.613844 1.655555 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004351 23 O -0.499175 1.573286 24 O -0.497109 1.188455 25 O -0.482779 1.455073 26 O -0.463443 1.149504 27 O -0.438168 1.470880 28 O -0.425410 1.185418 29 O -0.410119 1.247953 30 O -0.400080 1.349452 31 O -0.392427 1.552668 32 O -0.380534 1.272573 33 O -0.377141 1.418584 34 O -0.348714 1.567188 35 O -0.344940 1.574098 36 O -0.325571 2.237078 37 O -0.309059 1.459704 38 O -0.302317 1.580025 39 O -0.261942 1.612208 40 O -0.257652 2.138174 41 O -0.232180 1.732966 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288851 45 V 0.116760 0.925706 46 V 0.126804 1.647515 47 V 0.139419 1.036994 48 V 0.145294 1.227539 49 V 0.145501 1.326065 50 V 0.161939 1.279274 51 V 0.163583 1.437118 52 V 0.165199 1.462186 53 V 0.184130 1.231470 54 V 0.185444 1.244471 55 V 0.195132 1.330528 56 V 0.206791 1.720958 57 V 0.211610 1.642387 58 V 0.224739 1.678878 59 V 0.228396 1.345013 60 V 0.238406 2.262721 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908824 64 V 0.316901 2.134018 65 V 0.344926 1.940994 66 V 0.412314 2.084244 67 V 0.414580 2.306730 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527164 1.955128 71 V 0.535601 1.884557 72 V 0.540798 2.626998 73 V 0.559943 2.117025 74 V 0.564685 2.336912 75 V 0.581442 1.864690 76 V 0.596312 2.428201 77 V 0.607635 2.275308 78 V 0.616798 2.488715 79 V 0.637085 2.072867 80 V 0.639006 2.727387 81 V 0.655241 2.555913 82 V 0.686248 2.595891 83 V 0.686549 2.258092 84 V 0.708335 2.306682 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417482 88 V 0.802982 2.483153 89 V 0.817738 2.356041 90 V 0.825673 2.815879 91 V 0.838850 2.570434 92 V 0.841881 2.706107 93 V 0.854250 2.520515 94 V 0.856024 2.398362 95 V 0.857284 2.699938 96 V 0.876614 2.743623 97 V 0.888611 2.396613 98 V 0.889500 2.818866 99 V 0.899358 2.612438 100 V 0.919022 2.545505 101 V 0.931548 2.697228 102 V 0.948393 2.792777 103 V 0.962358 2.762709 104 V 0.964052 2.503737 105 V 0.977223 2.597614 106 V 1.008642 2.595914 107 V 1.070070 2.655758 108 V 1.107316 2.604110 109 V 1.108403 2.749580 110 V 1.147202 2.600386 111 V 1.178598 2.470610 112 V 1.195584 2.769824 113 V 1.215934 2.252886 114 V 1.272004 2.385669 115 V 1.284793 2.421372 116 V 1.300878 2.671133 117 V 1.385276 2.960362 118 V 1.393039 2.854084 119 V 1.479622 2.625835 120 V 1.495972 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836011 123 V 1.618788 2.806169 124 V 1.636166 2.820493 125 V 1.681341 2.894474 126 V 1.707063 3.007275 127 V 1.707865 2.952998 128 V 1.712530 3.023376 129 V 1.746574 3.099278 130 V 1.749884 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075337 133 V 1.834619 3.160423 134 V 1.851491 3.053065 135 V 1.865303 3.147538 136 V 1.878026 3.566518 137 V 1.928306 3.416686 138 V 1.957434 3.268097 139 V 1.959291 3.421983 140 V 1.999321 3.447034 141 V 2.013071 3.952874 142 V 2.026601 3.614267 143 V 2.043210 3.410271 144 V 2.045765 3.629249 145 V 2.059921 3.704470 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137188 3.626212 149 V 2.218586 3.817101 150 V 2.222345 3.630894 151 V 2.245368 3.718274 152 V 2.250938 3.954385 153 V 2.282067 3.635579 154 V 2.285166 3.656071 155 V 2.310645 3.676165 156 V 2.364172 3.797308 157 V 2.417371 3.754903 158 V 2.420579 3.906940 159 V 2.446787 3.920772 160 V 2.454276 3.866001 161 V 2.483784 3.936190 162 V 2.494378 3.967504 163 V 2.546863 4.033792 164 V 2.589885 4.107260 165 V 2.630359 4.334963 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699856 4.172211 170 V 2.702999 4.205265 171 V 2.743157 4.380072 172 V 2.819702 4.336326 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937286 4.677538 177 V 2.970390 4.504520 178 V 3.145812 5.105366 179 V 4.028665 10.807884 180 V 4.182259 10.211082 181 V 4.204140 10.679785 182 V 4.275298 10.184722 183 V 4.293750 10.399079 184 V 4.418466 10.691729 185 V 4.422059 10.511250 186 V 4.564750 10.565205 187 V 4.570098 10.684286 188 V 4.723817 11.154867 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199762004D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 -5.895 0.000 125.786 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 --- -5.8802 -0.0005 -0.0004 0.0005 8.7538 9.7007 Low frequencies --- 82.0106 179.8856 221.6573 Diagonal vibrational polarizability: 11.8380953 3.6654220 7.4602228 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 -- 82.0104 179.8810 221.6569 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1509 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 0.03 -0.07 0.00 -0.02 -0.03 0.07 -0.02 2 6 0.06 -0.12 -0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 3 6 0.06 -0.03 -0.07 -0.03 0.00 -0.02 0.00 0.01 0.04 4 6 -0.06 -0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 5 1 -0.10 -0.17 0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 6 1 0.10 -0.17 -0.07 -0.10 0.00 -0.02 0.04 0.09 0.04 7 1 0.12 -0.04 -0.13 -0.03 0.00 -0.02 0.01 0.01 0.08 8 1 -0.12 -0.04 0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 9 6 0.00 0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 10 1 0.10 0.22 0.17 0.06 0.00 0.05 0.38 0.17 0.22 11 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 -0.19 0.42 12 6 0.00 0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 13 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 -0.19 -0.42 14 1 -0.10 0.22 -0.17 0.06 0.00 0.05 -0.38 0.17 -0.22 15 6 0.00 0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 16 1 0.00 0.40 0.00 0.64 0.00 0.16 0.00 -0.07 0.00 17 1 0.00 0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 18 8 0.04 0.03 0.28 -0.02 0.02 -0.07 -0.03 -0.02 -0.05 19 8 -0.04 0.03 -0.28 -0.02 -0.02 -0.07 0.03 -0.02 0.05 20 6 -0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 21 1 -0.18 -0.10 0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 22 6 0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 23 1 0.18 -0.10 -0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 4 5 6 A A A Frequencies -- 223.0808 340.8108 349.4036 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9146 0.1466 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 2 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 3 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 4 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 5 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 6 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 7 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 8 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 9 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 10 1 -0.21 0.00 -0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 11 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 12 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 13 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 14 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.15 15 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 16 1 0.25 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 17 1 -0.04 0.00 0.19 0.00 0.32 0.00 -0.08 0.00 0.02 18 8 -0.10 0.02 -0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 19 8 -0.10 -0.02 -0.20 0.21 0.04 0.10 -0.07 0.00 0.01 20 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 21 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 22 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 23 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 7 8 9 A A A Frequencies -- 408.3577 482.8107 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 2 6 -0.26 0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 3 6 -0.13 0.05 -0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 4 6 0.13 0.05 0.05 0.15 -0.02 0.01 0.03 0.05 0.16 5 1 0.52 0.00 0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 6 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 7 1 -0.01 0.05 -0.04 0.22 0.01 0.01 -0.06 0.06 0.05 8 1 0.01 0.05 0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 9 6 0.09 0.12 -0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 10 1 0.05 0.12 -0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 11 1 0.15 0.06 -0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 12 6 -0.09 0.12 0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 13 1 -0.15 0.06 0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 14 1 -0.05 0.12 0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 15 6 0.00 -0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 17 1 0.00 0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 18 8 -0.05 -0.10 0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 19 8 0.05 -0.10 -0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 20 6 -0.08 -0.07 -0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 21 1 -0.15 -0.04 -0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 22 6 0.08 -0.07 0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 23 1 0.15 -0.04 0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 10 11 12 A A A Frequencies -- 641.3393 652.8397 733.9138 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.23 -0.16 -0.10 -0.07 -0.13 0.00 -0.03 2 6 -0.04 0.01 0.23 0.16 -0.10 0.07 -0.13 0.00 -0.03 3 6 -0.02 0.30 0.00 -0.15 0.07 0.03 -0.01 -0.03 0.01 4 6 -0.02 -0.30 0.00 0.15 0.07 -0.03 -0.01 0.03 0.01 5 1 0.23 0.22 0.10 -0.38 -0.09 -0.10 0.66 -0.03 0.05 6 1 0.23 -0.22 0.10 0.38 -0.09 0.10 0.66 0.03 0.05 7 1 -0.06 0.30 -0.04 -0.13 0.06 -0.16 -0.01 -0.03 0.01 8 1 -0.06 -0.30 -0.04 0.13 0.06 0.16 -0.01 0.03 0.01 9 6 0.12 -0.04 -0.07 0.17 0.08 -0.08 0.07 0.01 -0.03 10 1 -0.04 0.03 -0.05 0.12 -0.02 -0.12 -0.03 -0.01 -0.05 11 1 0.09 0.09 -0.11 0.28 -0.01 -0.19 0.09 0.06 -0.11 12 6 0.12 0.04 -0.07 -0.17 0.08 0.08 0.07 -0.01 -0.03 13 1 0.09 -0.09 -0.11 -0.28 -0.01 0.19 0.09 -0.06 -0.11 14 1 -0.04 -0.03 -0.05 -0.12 -0.02 0.12 -0.03 0.01 -0.05 15 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 0.03 16 1 -0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 0.03 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 18 8 0.01 -0.01 0.03 -0.04 -0.07 0.03 0.00 0.06 -0.01 19 8 0.01 0.01 0.03 0.04 -0.07 -0.03 0.00 -0.06 -0.01 20 6 -0.08 0.05 -0.19 -0.06 0.09 0.06 0.04 0.01 0.05 21 1 -0.07 -0.17 -0.10 0.00 0.05 0.08 0.02 0.05 0.03 22 6 -0.08 -0.05 -0.19 0.06 0.09 -0.06 0.04 -0.01 0.05 23 1 -0.07 0.17 -0.10 0.00 0.05 -0.08 0.02 -0.05 0.03 13 14 15 A A A Frequencies -- 744.3297 791.6757 812.5849 Red. masses -- 7.1260 2.1583 4.8430 Frc consts -- 2.3261 0.7970 1.8841 IR Inten -- 3.8502 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.01 0.02 0.00 0.01 -0.05 0.04 0.08 2 6 0.08 0.00 -0.01 0.02 0.00 0.01 0.05 0.04 -0.08 3 6 -0.02 0.05 -0.02 0.05 -0.10 0.05 -0.06 -0.04 -0.03 4 6 -0.02 -0.05 -0.02 0.05 0.10 0.05 0.06 -0.04 0.03 5 1 -0.36 0.03 -0.06 -0.02 -0.07 0.05 -0.18 -0.04 0.13 6 1 -0.36 -0.03 -0.06 -0.02 0.07 0.05 0.18 -0.04 -0.13 7 1 -0.13 0.05 -0.08 0.09 -0.10 0.11 0.20 -0.05 0.10 8 1 -0.13 -0.05 -0.08 0.09 0.10 0.11 -0.20 -0.05 -0.10 9 6 -0.06 0.00 0.02 0.02 0.02 0.07 0.17 0.05 -0.05 10 1 -0.01 0.01 0.03 -0.31 -0.24 -0.05 0.06 -0.03 -0.09 11 1 -0.08 -0.02 0.07 0.19 0.20 -0.32 0.29 -0.05 -0.18 12 6 -0.06 0.00 0.02 0.02 -0.02 0.07 -0.17 0.05 0.05 13 1 -0.08 0.02 0.07 0.19 -0.20 -0.32 -0.29 -0.05 0.18 14 1 -0.01 -0.01 0.03 -0.31 0.24 -0.05 -0.06 -0.03 0.09 15 6 -0.15 0.00 0.13 -0.04 0.00 0.03 0.00 0.03 0.00 16 1 -0.40 0.00 0.18 -0.09 0.00 0.04 0.00 -0.03 0.00 17 1 -0.12 0.00 -0.04 -0.04 0.00 0.00 0.00 -0.30 0.00 18 8 0.05 0.40 -0.03 -0.02 0.03 0.02 0.18 0.14 -0.04 19 8 0.05 -0.40 -0.03 -0.02 -0.03 0.02 -0.18 0.14 0.04 20 6 0.08 0.14 -0.03 -0.02 -0.08 -0.15 0.03 -0.20 -0.09 21 1 0.00 0.01 0.02 -0.11 -0.23 -0.09 0.06 -0.23 -0.09 22 6 0.08 -0.14 -0.03 -0.02 0.08 -0.15 -0.03 -0.20 0.09 23 1 0.00 -0.01 0.02 -0.11 0.23 -0.09 -0.06 -0.23 0.09 16 17 18 A A A Frequencies -- 834.7065 859.3940 865.8208 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1448 9.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.10 -0.02 0.04 -0.13 0.04 0.00 0.00 2 6 0.00 0.01 -0.10 0.02 0.04 0.13 0.04 0.00 0.00 3 6 0.03 0.12 -0.02 -0.06 -0.15 0.01 -0.11 -0.03 0.00 4 6 0.03 -0.12 -0.02 0.06 -0.15 -0.01 -0.11 0.03 0.00 5 1 0.04 0.02 -0.12 -0.12 0.30 -0.32 -0.19 -0.03 0.01 6 1 0.04 -0.02 -0.12 0.12 0.30 0.32 -0.19 0.03 0.01 7 1 0.08 0.12 -0.11 -0.06 -0.15 0.00 -0.45 -0.03 -0.01 8 1 0.08 -0.12 -0.11 0.06 -0.15 0.00 -0.45 0.03 -0.01 9 6 -0.02 -0.09 0.11 -0.03 0.05 0.01 0.10 0.13 0.00 10 1 -0.37 -0.35 -0.02 -0.08 0.14 0.05 -0.08 -0.06 -0.09 11 1 0.04 0.24 -0.23 -0.09 0.12 0.06 0.11 0.34 -0.17 12 6 -0.02 0.09 0.11 0.03 0.05 -0.01 0.10 -0.13 0.00 13 1 0.04 -0.24 -0.23 0.09 0.12 -0.06 0.11 -0.34 -0.17 14 1 -0.37 0.35 -0.02 0.08 0.14 -0.05 -0.08 0.06 -0.09 15 6 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 -0.02 16 1 0.05 0.00 -0.01 0.00 -0.01 0.00 0.06 0.00 -0.02 17 1 0.00 0.00 0.02 0.00 0.03 0.00 0.02 0.00 0.00 18 8 0.00 -0.03 -0.01 0.02 -0.01 0.02 0.02 -0.02 0.00 19 8 0.00 0.03 -0.01 -0.02 -0.01 -0.02 0.02 0.02 0.00 20 6 0.00 0.06 0.07 -0.06 0.01 -0.16 -0.02 0.08 0.03 21 1 0.05 0.13 0.05 -0.15 0.23 -0.26 0.02 0.17 0.00 22 6 0.00 -0.06 0.07 0.06 0.01 0.16 -0.02 -0.08 0.03 23 1 0.05 -0.13 0.05 0.15 0.23 0.26 0.02 -0.17 0.00 19 20 21 A A A Frequencies -- 916.2198 959.8040 971.3699 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2341 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.01 0.04 0.15 -0.11 0.00 -0.03 2 6 -0.01 -0.02 -0.01 -0.01 -0.04 0.15 0.11 0.00 0.03 3 6 0.10 0.06 0.03 0.02 -0.11 -0.13 0.02 0.00 -0.01 4 6 -0.10 0.06 -0.03 0.02 0.11 -0.13 -0.02 0.00 0.01 5 1 -0.08 -0.08 0.05 0.00 0.04 0.17 0.69 0.04 0.00 6 1 0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 0.04 0.00 7 1 0.26 0.06 0.03 0.10 -0.12 -0.41 0.06 0.00 -0.04 8 1 -0.26 0.06 -0.03 0.10 0.12 -0.41 -0.06 0.00 0.04 9 6 0.04 -0.02 -0.12 -0.01 -0.07 0.02 0.02 0.00 0.00 10 1 0.42 -0.12 -0.13 0.06 -0.30 -0.07 -0.03 -0.02 -0.01 11 1 -0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 -0.02 -0.05 12 6 -0.04 -0.02 0.12 -0.01 0.07 0.02 -0.02 0.00 0.00 13 1 0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 -0.02 0.05 14 1 -0.42 -0.12 0.13 0.06 0.30 -0.07 0.03 -0.02 0.01 15 6 0.00 0.12 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 16 1 0.00 0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 17 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 0.02 0.00 18 8 -0.02 -0.06 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 19 8 0.02 -0.06 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 20 6 0.00 0.00 -0.13 -0.02 0.05 0.02 0.00 0.00 -0.01 21 1 0.00 0.17 -0.20 -0.11 0.30 -0.10 0.00 0.02 -0.02 22 6 0.00 0.00 0.13 -0.02 -0.05 0.02 0.00 0.00 0.01 23 1 0.00 0.17 0.20 -0.11 -0.30 -0.10 0.00 0.02 0.02 22 23 24 A A A Frequencies -- 997.5409 999.6200 1003.2430 Red. masses -- 3.1320 4.9522 2.1891 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1226 9.9731 3.6429 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.06 0.01 -0.01 -0.02 -0.06 0.01 0.13 2 6 -0.02 -0.02 0.06 0.01 0.01 -0.02 0.06 0.01 -0.13 3 6 -0.05 0.05 -0.02 -0.07 0.01 0.02 -0.09 -0.08 0.08 4 6 0.05 0.05 0.02 -0.07 -0.01 0.02 0.09 -0.08 -0.08 5 1 -0.08 0.05 -0.11 -0.07 -0.04 0.00 0.10 -0.17 0.26 6 1 0.08 0.05 0.11 -0.07 0.04 0.00 -0.10 -0.17 -0.26 7 1 -0.17 0.05 -0.12 0.17 0.00 0.14 -0.32 -0.07 0.27 8 1 0.17 0.05 0.12 0.17 0.00 0.14 0.32 -0.07 -0.27 9 6 0.00 -0.01 0.08 0.07 -0.07 -0.02 -0.04 0.05 -0.05 10 1 -0.25 0.02 0.08 0.07 -0.16 -0.05 0.12 0.14 -0.01 11 1 0.14 -0.01 -0.14 -0.01 0.11 -0.01 -0.22 0.14 0.17 12 6 0.00 -0.01 -0.08 0.07 0.07 -0.02 0.04 0.05 0.05 13 1 -0.14 -0.01 0.14 -0.01 -0.11 -0.01 0.22 0.14 -0.17 14 1 0.25 0.02 -0.08 0.07 0.16 -0.05 -0.12 0.14 0.01 15 6 0.00 0.29 0.00 0.26 0.00 -0.20 0.00 0.07 0.00 16 1 0.00 0.16 0.00 0.18 0.00 -0.19 0.00 0.03 0.00 17 1 0.00 0.37 0.00 0.28 0.00 -0.25 0.00 0.11 0.00 18 8 0.05 -0.11 -0.04 0.05 0.15 0.01 0.02 -0.04 -0.01 19 8 -0.05 -0.11 0.04 0.05 -0.15 0.01 -0.02 -0.04 0.01 20 6 0.11 -0.05 0.00 -0.22 -0.13 0.11 0.02 0.02 0.01 21 1 0.39 -0.01 0.00 -0.27 -0.19 0.13 0.13 0.05 0.01 22 6 -0.11 -0.05 0.00 -0.22 0.13 0.11 -0.02 0.02 -0.01 23 1 -0.39 -0.01 0.00 -0.27 0.19 0.13 -0.13 0.05 -0.01 25 26 27 A A A Frequencies -- 1035.0225 1050.6200 1055.8811 Red. masses -- 3.8594 2.7356 2.4472 Frc consts -- 2.4359 1.7791 1.6075 IR Inten -- 0.7102 7.1440 8.9842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 2 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 3 6 -0.10 0.21 0.05 0.16 0.00 0.02 0.04 0.05 -0.12 4 6 0.10 0.21 -0.05 0.16 0.00 0.02 0.04 -0.05 -0.12 5 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 0.04 0.26 -0.10 6 1 -0.04 -0.18 0.01 0.13 0.02 0.02 0.04 -0.26 -0.10 7 1 -0.26 0.22 0.16 0.14 0.00 0.06 0.15 0.04 -0.12 8 1 0.26 0.22 -0.16 0.14 0.00 0.06 0.15 -0.04 -0.12 9 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.04 0.15 0.03 10 1 0.05 0.02 0.04 -0.17 0.37 0.12 -0.06 0.05 -0.02 11 1 -0.25 0.01 0.15 0.06 -0.07 0.01 -0.21 0.45 0.08 12 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.04 -0.15 0.03 13 1 0.25 0.01 -0.15 0.06 0.07 0.01 -0.21 -0.45 0.08 14 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 -0.06 -0.05 -0.02 15 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 16 1 0.00 -0.08 0.00 0.13 0.00 -0.07 -0.04 0.00 0.00 17 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 18 8 0.04 0.04 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 19 8 -0.04 0.04 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 20 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 21 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 22 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 23 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 28 29 30 A A A Frequencies -- 1108.6985 1114.8400 1140.4458 Red. masses -- 6.9741 1.7387 2.7904 Frc consts -- 5.0508 1.2732 2.1383 IR Inten -- 18.0120 0.1834 165.7629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 -0.01 0.03 -0.01 0.01 0.00 0.00 2 6 0.03 0.00 0.03 0.01 0.03 0.01 0.01 0.00 0.00 3 6 -0.06 0.02 0.01 -0.03 -0.01 -0.11 -0.03 0.00 0.00 4 6 0.06 0.02 -0.01 0.03 -0.01 0.11 -0.03 0.00 0.00 5 1 0.02 -0.07 0.02 0.01 0.18 -0.11 -0.02 0.03 -0.02 6 1 -0.02 -0.07 -0.02 -0.01 0.18 0.11 -0.02 -0.03 -0.02 7 1 -0.25 0.02 -0.03 -0.17 -0.02 -0.44 0.23 0.00 0.19 8 1 0.25 0.02 0.03 0.17 -0.02 0.44 0.23 0.00 0.19 9 6 0.01 0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 10 1 0.00 0.05 0.01 0.26 0.10 -0.05 0.03 -0.02 -0.02 11 1 0.04 -0.04 -0.01 -0.17 -0.13 0.18 -0.07 0.14 0.03 12 6 -0.01 0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 13 1 -0.04 -0.04 0.01 0.17 -0.13 -0.18 -0.07 -0.14 0.03 14 1 0.00 0.05 -0.01 -0.26 0.10 0.05 0.03 0.02 -0.02 15 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 0.24 16 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 0.27 17 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 -0.34 18 8 -0.18 0.08 0.11 0.00 0.00 -0.02 0.11 -0.05 -0.11 19 8 0.18 0.08 -0.11 0.00 0.00 0.02 0.11 0.05 -0.11 20 6 0.37 -0.03 -0.19 0.02 -0.03 0.05 -0.10 -0.05 0.03 21 1 0.23 -0.23 -0.11 0.01 -0.16 0.09 0.00 0.22 -0.08 22 6 -0.37 -0.03 0.19 -0.02 -0.03 -0.05 -0.10 0.05 0.03 23 1 -0.23 -0.23 0.11 -0.01 -0.16 -0.09 0.00 -0.22 -0.08 31 32 33 A A A Frequencies -- 1152.8560 1175.9772 1195.8844 Red. masses -- 1.0374 1.3438 1.7399 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5712 14.4081 112.9404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 2 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 3 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 4 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 5 1 0.02 0.49 -0.31 0.02 0.10 -0.05 -0.03 -0.10 0.05 6 1 0.02 -0.49 -0.31 0.02 -0.10 -0.05 -0.03 0.10 0.05 7 1 -0.07 -0.01 0.30 -0.29 0.00 -0.16 0.30 0.01 0.17 8 1 -0.07 0.01 0.30 -0.29 0.00 -0.16 0.30 -0.01 0.17 9 6 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 10 1 0.07 -0.13 -0.04 -0.04 0.03 0.03 -0.03 0.05 0.01 11 1 0.06 -0.09 -0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 12 6 -0.01 0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 13 1 0.06 0.09 -0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 14 1 0.07 0.13 -0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 15 6 0.00 0.00 -0.02 0.12 0.00 0.06 0.13 0.00 0.00 16 1 0.05 0.00 -0.02 -0.41 0.00 0.12 -0.27 0.00 0.06 17 1 -0.02 0.00 0.04 0.27 0.00 -0.45 0.22 0.00 -0.32 18 8 -0.01 0.01 0.01 -0.04 -0.01 -0.02 -0.09 0.01 0.03 19 8 -0.01 -0.01 0.01 -0.04 0.01 -0.02 -0.09 -0.01 0.03 20 6 0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 21 1 -0.05 0.15 -0.07 -0.02 -0.18 0.09 -0.03 0.36 -0.18 22 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 23 1 -0.05 -0.15 -0.07 -0.02 0.18 0.09 -0.03 -0.36 -0.18 34 35 36 A A A Frequencies -- 1212.2289 1223.0201 1262.4158 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6958 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.07 -0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 4 6 -0.07 0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 5 1 -0.04 0.22 -0.13 0.00 -0.01 0.00 0.00 0.03 -0.01 6 1 -0.04 -0.22 -0.13 0.00 -0.01 0.00 0.00 0.03 0.01 7 1 0.21 -0.04 -0.30 0.01 0.00 0.04 -0.42 0.00 -0.14 8 1 0.21 0.04 -0.30 -0.01 0.00 -0.04 0.42 0.00 0.14 9 6 0.05 -0.03 0.01 0.00 0.00 0.00 0.06 0.01 0.04 10 1 -0.30 0.40 0.15 0.00 -0.01 0.00 0.06 -0.30 -0.08 11 1 0.10 -0.06 -0.05 0.00 0.01 0.00 -0.09 0.38 0.01 12 6 0.05 0.03 0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 13 1 0.10 0.06 -0.05 0.00 0.01 0.00 0.09 0.38 -0.01 14 1 -0.30 -0.40 0.15 0.00 -0.01 0.00 -0.06 -0.30 0.08 15 6 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 16 1 0.03 0.00 -0.01 0.00 0.68 0.00 0.00 0.01 0.00 17 1 -0.03 0.00 0.04 0.00 -0.71 0.00 0.00 -0.02 0.00 18 8 0.01 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 -0.01 19 8 0.01 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 0.01 20 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 21 1 0.02 0.02 -0.01 -0.01 0.09 -0.03 -0.10 -0.17 0.03 22 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 23 1 0.02 -0.02 -0.01 0.01 0.09 0.03 0.10 -0.17 -0.03 37 38 39 A A A Frequencies -- 1271.8313 1284.1742 1326.5206 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 2 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 3 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 5 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 6 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 7 1 0.14 -0.06 -0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 8 1 0.14 0.06 -0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 9 6 -0.01 -0.01 -0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 10 1 0.15 -0.10 -0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 11 1 -0.27 0.32 0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 12 6 -0.01 0.01 -0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 13 1 -0.27 -0.32 0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 14 1 0.15 0.10 -0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 15 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 17 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 18 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 20 6 -0.04 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 21 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 22 6 -0.04 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 23 1 0.19 0.24 0.13 0.11 -0.03 0.00 0.01 0.56 0.20 40 41 42 A A A Frequencies -- 1344.2449 1357.9290 1359.2496 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2700 2.5665 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 2 6 0.00 0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 3 6 -0.01 0.01 0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 4 6 0.01 0.01 -0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 5 1 -0.01 -0.26 0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 6 1 0.01 -0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 0.10 7 1 0.09 0.00 -0.26 0.22 0.01 -0.13 0.19 0.03 0.42 8 1 -0.09 0.00 0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 9 6 0.06 -0.07 -0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 10 1 -0.20 0.27 0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 11 1 -0.20 0.31 0.11 0.19 -0.20 -0.12 -0.20 0.33 0.11 12 6 -0.06 -0.07 0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 13 1 0.20 0.31 -0.11 0.19 0.20 -0.12 0.20 0.33 -0.11 14 1 0.20 0.27 -0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 17 1 0.00 -0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 18 8 -0.01 0.01 0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 19 8 0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 20 6 -0.01 -0.03 0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 21 1 0.10 0.16 -0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 22 6 0.01 -0.03 -0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 23 1 -0.10 0.16 0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 43 44 45 A A A Frequencies -- 1369.1234 1377.1691 1416.8265 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 0.02 2 6 0.00 0.04 0.06 0.00 0.01 0.00 0.00 0.01 0.02 3 6 -0.01 -0.02 0.02 -0.06 0.00 -0.02 0.01 -0.04 -0.11 4 6 0.01 -0.02 -0.02 -0.06 0.00 -0.02 0.01 0.04 -0.11 5 1 -0.02 -0.31 0.19 -0.01 -0.02 0.01 0.00 -0.02 0.04 6 1 0.02 -0.31 -0.19 -0.01 0.02 0.01 0.00 0.02 0.04 7 1 -0.01 -0.02 -0.13 0.41 0.00 0.13 0.01 -0.03 0.41 8 1 0.01 -0.02 0.13 0.41 0.00 0.13 0.01 0.03 0.41 9 6 -0.02 0.02 0.01 -0.01 0.05 0.01 0.02 -0.05 0.01 10 1 0.04 -0.05 -0.01 0.08 -0.10 -0.05 -0.16 0.20 0.09 11 1 0.07 -0.11 -0.05 0.17 -0.18 -0.09 -0.03 0.07 -0.01 12 6 0.02 0.02 -0.01 -0.01 -0.05 0.01 0.02 0.05 0.01 13 1 -0.07 -0.11 0.05 0.17 0.18 -0.09 -0.03 -0.07 -0.01 14 1 -0.04 -0.05 0.01 0.08 0.10 -0.05 -0.16 -0.20 0.09 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 17 1 0.00 0.20 0.00 0.01 0.00 -0.01 0.03 0.00 -0.05 18 8 0.03 -0.02 -0.03 0.01 -0.02 -0.02 -0.01 0.00 0.01 19 8 -0.03 -0.02 0.03 0.01 0.02 -0.02 -0.01 0.00 0.01 20 6 0.05 0.00 0.02 0.03 0.10 0.01 -0.04 0.06 0.00 21 1 -0.53 -0.02 -0.02 -0.31 -0.29 0.16 0.42 -0.18 0.13 22 6 -0.05 0.00 -0.02 0.03 -0.10 0.01 -0.04 -0.06 0.00 23 1 0.53 -0.02 0.02 -0.31 0.29 0.16 0.42 0.18 0.13 46 47 48 A A A Frequencies -- 1429.9337 1457.1102 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5456 10.9669 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 0.04 0.09 0.01 0.00 -0.01 0.01 -0.01 -0.01 4 6 0.01 0.04 -0.09 -0.01 0.00 0.01 -0.01 -0.01 0.01 5 1 0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 6 1 -0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 7 1 0.00 0.04 -0.23 -0.04 0.00 -0.01 -0.01 -0.01 0.01 8 1 0.00 0.04 0.23 0.04 0.00 0.01 0.01 -0.01 -0.01 9 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 10 1 -0.08 0.19 0.07 -0.01 -0.02 -0.01 0.42 0.24 0.13 11 1 -0.01 0.07 -0.04 -0.02 0.00 0.03 0.13 0.24 -0.41 12 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 13 1 0.01 0.07 0.04 0.02 0.00 -0.03 -0.13 0.24 0.41 14 1 0.08 0.19 -0.07 0.01 -0.02 0.01 -0.42 0.24 -0.13 15 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 17 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 18 8 0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 19 8 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 20 6 0.04 -0.04 0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 21 1 -0.35 0.18 -0.10 0.21 0.08 -0.01 0.04 -0.01 0.01 22 6 -0.04 -0.04 -0.01 0.05 -0.02 -0.01 0.01 0.00 0.00 23 1 0.35 0.18 0.10 -0.21 0.08 0.01 -0.04 -0.01 -0.01 49 50 51 A A A Frequencies -- 1536.8574 1580.6842 1693.7269 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5871 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.45 -0.05 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.12 0.41 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.12 0.41 7 1 -0.02 0.01 -0.01 0.00 0.00 -0.01 -0.02 0.07 0.28 8 1 -0.02 -0.01 -0.01 0.00 0.00 -0.01 -0.02 -0.07 0.28 9 6 -0.04 -0.04 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 10 1 0.42 0.24 0.14 0.01 0.00 0.00 0.07 0.00 0.01 11 1 0.12 0.24 -0.41 0.00 0.00 0.00 0.03 0.00 -0.06 12 6 -0.04 0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 13 1 0.12 -0.24 -0.41 0.00 0.00 0.00 0.03 0.00 -0.06 14 1 0.42 -0.24 0.14 0.01 0.00 0.00 0.07 0.00 0.01 15 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 0.70 0.00 -0.05 -0.04 0.00 0.00 17 1 0.00 0.00 0.01 0.16 0.00 -0.69 -0.01 0.00 0.05 18 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 21 1 -0.03 0.01 0.00 -0.02 0.01 -0.01 -0.05 0.02 -0.01 22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 23 1 -0.03 -0.01 0.00 -0.02 -0.01 -0.01 -0.05 -0.02 -0.01 52 53 54 A A A Frequencies -- 3017.0916 3042.4313 3046.0047 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8710 5.8888 IR Inten -- 105.7823 1.1476 32.8071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.08 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 9 6 0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 0.02 -0.03 10 1 0.00 0.00 0.00 0.02 0.17 -0.46 -0.02 -0.15 0.42 11 1 0.00 0.00 0.00 0.13 0.06 0.10 -0.14 -0.06 -0.10 12 6 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.01 0.02 0.03 13 1 0.00 0.00 0.00 -0.13 0.06 -0.10 0.14 -0.06 0.10 14 1 0.00 0.00 0.00 -0.02 0.17 0.46 0.02 -0.15 -0.42 15 6 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.33 0.00 -0.11 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 0.02 0.04 0.00 0.02 0.04 21 1 0.00 0.01 0.04 0.04 -0.18 -0.44 0.03 -0.19 -0.47 22 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 23 1 0.00 -0.01 0.04 -0.04 -0.18 0.44 -0.03 -0.19 0.47 55 56 57 A A A Frequencies -- 3055.9064 3061.7901 3075.8422 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9060 5.9611 6.1612 IR Inten -- 6.0235 102.5406 88.4795 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 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 8 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 9 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 10 1 -0.02 -0.18 0.49 -0.01 -0.12 0.33 0.00 -0.01 0.02 11 1 -0.18 -0.07 -0.12 -0.15 -0.06 -0.10 -0.02 -0.01 -0.01 12 6 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 13 1 -0.18 0.07 -0.12 -0.15 0.06 -0.10 -0.02 0.01 -0.01 14 1 -0.02 0.18 0.49 -0.01 0.12 0.33 0.00 0.01 0.02 15 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.08 0.00 -0.05 16 1 0.00 0.00 0.05 -0.01 0.00 -0.10 0.02 0.00 0.31 17 1 0.06 0.00 0.02 -0.16 0.00 -0.04 0.89 0.00 0.25 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 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 21 1 0.03 -0.16 -0.37 -0.04 0.21 0.50 -0.01 0.05 0.12 22 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 23 1 0.03 0.16 -0.37 -0.04 -0.21 0.50 -0.01 -0.05 0.12 58 59 60 A A A Frequencies -- 3093.4885 3098.4037 3099.9991 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4495 68.3981 10.5913 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 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 5 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 6 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 7 1 0.00 0.30 -0.01 0.01 0.63 -0.02 0.01 0.68 -0.02 8 1 0.00 0.30 0.01 -0.01 0.63 0.02 0.01 -0.68 -0.02 9 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.01 10 1 0.02 0.08 -0.22 0.00 -0.02 0.05 -0.01 -0.04 0.12 11 1 -0.47 -0.21 -0.30 0.24 0.10 0.15 0.03 0.01 0.02 12 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 13 1 0.47 -0.21 0.30 -0.24 0.10 -0.15 0.03 -0.01 0.02 14 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 -0.01 0.04 0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 61 62 63 A A A Frequencies -- 3113.2465 3185.5557 3207.7018 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5177 7.6401 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 -0.04 0.39 0.58 -0.04 0.40 0.58 6 1 0.00 0.01 -0.01 0.04 0.39 -0.58 -0.04 -0.40 0.58 7 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 8 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 9 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 -- 884.379851552.735521703.80516 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.7 (Joules/Mol) 125.50112 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.81 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.12 1759.65 1816.33 1829.88 1847.64 1908.56 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.45 2183.73 2211.19 2274.25 2436.89 4340.92 4377.37 4382.52 4396.76 4405.23 4425.45 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150352D-76 -76.822890 -176.891242 Total V=0 0.147898D+16 15.169962 34.930129 Vib (Bot) 0.372482D-90 -90.428894 -208.220224 Vib (Bot) 1 0.251040D+01 0.399742 0.920441 Vib (Bot) 2 0.111662D+01 0.047906 0.110308 Vib (Bot) 3 0.891765D+00 -0.049749 -0.114552 Vib (Bot) 4 0.885539D+00 -0.052792 -0.121558 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607788 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638194 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461469 -1.062572 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366403D+02 1.563959 3.601148 Vib (V=0) 1 0.305971D+01 0.485680 1.118319 Vib (V=0) 2 0.172346D+01 0.236400 0.544332 Vib (V=0) 3 0.152237D+01 0.182521 0.420270 Vib (V=0) 4 0.151695D+01 0.180970 0.416699 Vib (V=0) 5 0.123928D+01 0.093170 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102372 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001401 -0.000043567 0.000021262 2 6 -0.000001369 0.000043546 0.000021251 3 6 -0.000002124 -0.000024111 -0.000058663 4 6 -0.000002101 0.000024129 -0.000058694 5 1 -0.000001174 0.000010917 0.000005525 6 1 -0.000001174 -0.000010907 0.000005519 7 1 -0.000002338 0.000015190 0.000005306 8 1 -0.000002342 -0.000015187 0.000005310 9 6 0.000011695 0.000031650 0.000011134 10 1 -0.000003068 -0.000002711 0.000004369 11 1 -0.000009677 -0.000003300 -0.000003627 12 6 0.000011696 -0.000031646 0.000011115 13 1 -0.000009682 0.000003301 -0.000003625 14 1 -0.000003067 0.000002709 0.000004371 15 6 0.000005152 -0.000000019 -0.000061802 16 1 -0.000010421 0.000000007 -0.000002514 17 1 -0.000015939 -0.000000011 0.000024574 18 8 -0.000045105 0.000011897 0.000043833 19 8 -0.000045075 -0.000011866 0.000043880 20 6 0.000055367 0.000082262 -0.000014217 21 1 0.000008390 0.000006966 0.000004976 22 6 0.000055369 -0.000082272 -0.000014250 23 1 0.000008388 -0.000006976 0.000004967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082272 RMS 0.000026864 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066901 RMS 0.000011583 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 --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32977 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 65.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015618 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R2 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R5 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R6 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R7 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R8 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R9 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R12 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R13 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R14 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R15 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R16 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R17 2.07821 0.00000 0.00000 0.00003 0.00003 2.07824 R18 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R19 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R20 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R21 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R22 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R23 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R24 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R25 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A3 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A4 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A5 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A6 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A7 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A8 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A9 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A10 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A11 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A12 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A13 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A14 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A15 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A16 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A17 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A18 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A19 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A20 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A21 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A22 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A23 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A24 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A25 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A27 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A28 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A29 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A30 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A31 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A32 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A33 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A34 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A35 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A36 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A37 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A38 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A41 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A44 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A45 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A46 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A47 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A48 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A49 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A50 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D3 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D6 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D7 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D8 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D9 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D10 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D11 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D12 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D13 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D14 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D15 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D16 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D17 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D18 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D19 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D20 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D21 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D22 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D23 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D24 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D25 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D26 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D27 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D28 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D29 1.06150 0.00000 0.00000 -0.00014 -0.00014 1.06137 D30 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D31 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D32 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D33 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D34 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D35 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D36 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D37 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D38 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D39 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D40 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D41 1.04197 0.00000 0.00000 0.00005 0.00005 1.04203 D42 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D43 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D44 1.09631 0.00000 0.00000 0.00002 0.00002 1.09633 D45 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D46 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D47 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D48 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D49 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D50 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D51 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D52 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D55 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D56 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D57 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D62 -1.73774 0.00000 0.00000 -0.00065 -0.00065 -1.73839 D63 2.43390 0.00001 0.00000 -0.00039 -0.00039 2.43351 D64 0.37487 -0.00001 0.00000 -0.00070 -0.00070 0.37417 D65 1.73774 0.00000 0.00000 0.00065 0.00065 1.73839 D66 -2.43390 -0.00001 0.00000 0.00039 0.00039 -2.43351 D67 -0.37487 0.00001 0.00000 0.00070 0.00070 -0.37417 D68 1.86415 0.00001 0.00000 0.00048 0.00048 1.86462 D69 -2.30603 0.00001 0.00000 0.00040 0.00040 -2.30562 D70 -0.22452 0.00000 0.00000 0.00042 0.00042 -0.22410 D71 -1.86414 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D72 0.22452 0.00000 0.00000 -0.00042 -0.00042 0.22410 D73 2.30603 -0.00001 0.00000 -0.00041 -0.00041 2.30562 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D76 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D77 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D80 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D81 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001331 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-6.144242D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,4) 1.511 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0939 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5573 -DE/DX = 0.0 ! ! R8 R(3,20) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,22) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0997 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4135 -DE/DX = 0.0 ! ! R21 R(18,20) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,22) 1.425 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.0971 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5538 -DE/DX = -0.0001 ! ! R25 R(22,23) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,5) 124.0473 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.5123 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.0473 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.5123 -DE/DX = 0.0 ! ! A7 A(2,3,7) 112.5825 -DE/DX = 0.0 ! ! A8 A(2,3,12) 108.2597 -DE/DX = 0.0 ! ! A9 A(2,3,20) 108.8346 -DE/DX = 0.0 ! ! A10 A(7,3,12) 111.0691 -DE/DX = 0.0 ! ! A11 A(7,3,20) 109.7826 -DE/DX = 0.0 ! ! A12 A(12,3,20) 106.0766 -DE/DX = 0.0 ! ! A13 A(1,4,8) 112.5825 -DE/DX = 0.0 ! ! A14 A(1,4,9) 108.2596 -DE/DX = 0.0 ! ! A15 A(1,4,22) 108.8347 -DE/DX = 0.0 ! ! A16 A(8,4,9) 111.069 -DE/DX = 0.0 ! ! A17 A(8,4,22) 109.7826 -DE/DX = 0.0 ! ! A18 A(9,4,22) 106.0766 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.5384 -DE/DX = 0.0 ! ! A20 A(4,9,11) 109.2238 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.3728 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.8463 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.98 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.2239 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.5384 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.98 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8463 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(16,15,17) 110.0784 -DE/DX = 0.0 ! ! A32 A(16,15,18) 110.5275 -DE/DX = 0.0 ! ! A33 A(16,15,19) 110.5276 -DE/DX = 0.0 ! ! A34 A(17,15,18) 108.8076 -DE/DX = 0.0 ! ! A35 A(17,15,19) 108.8076 -DE/DX = 0.0 ! ! A36 A(18,15,19) 108.0347 -DE/DX = 0.0 ! ! A37 A(15,18,20) 108.7574 -DE/DX = 0.0 ! ! A38 A(15,19,22) 108.7574 -DE/DX = 0.0 ! ! A39 A(3,20,18) 113.7507 -DE/DX = 0.0 ! ! A40 A(3,20,21) 109.3555 -DE/DX = 0.0 ! ! A41 A(3,20,22) 109.5188 -DE/DX = 0.0 ! ! A42 A(18,20,21) 107.2743 -DE/DX = 0.0 ! ! A43 A(18,20,22) 104.9214 -DE/DX = 0.0 ! ! A44 A(21,20,22) 111.9965 -DE/DX = 0.0 ! ! A45 A(4,22,19) 113.7507 -DE/DX = 0.0 ! ! A46 A(4,22,20) 109.5188 -DE/DX = 0.0 ! ! A47 A(4,22,23) 109.3555 -DE/DX = 0.0 ! ! A48 A(19,22,20) 104.9214 -DE/DX = 0.0 ! ! A49 A(19,22,23) 107.2743 -DE/DX = 0.0 ! ! A50 A(20,22,23) 111.9965 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.9499 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 179.9499 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.0751 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -57.749 -DE/DX = 0.0 ! ! D7 D(2,1,4,22) 57.1264 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.8762 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 122.2997 -DE/DX = 0.0 ! ! D10 D(5,1,4,22) -122.8249 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -179.0751 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.749 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) -57.1264 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 0.8762 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -122.2997 -DE/DX = 0.0 ! ! D16 D(6,2,3,20) 122.8249 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -54.7007 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 66.9376 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -176.3722 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -178.7878 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -57.1495 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 59.5406 -DE/DX = 0.0 ! ! D23 D(20,3,12,9) 61.971 -DE/DX = 0.0 ! ! D24 D(20,3,12,13) -176.3906 -DE/DX = 0.0 ! ! D25 D(20,3,12,14) -59.7005 -DE/DX = 0.0 ! ! D26 D(2,3,20,18) -62.8135 -DE/DX = 0.0 ! ! D27 D(2,3,20,21) 177.2902 -DE/DX = 0.0 ! ! D28 D(2,3,20,22) 54.2164 -DE/DX = 0.0 ! ! D29 D(7,3,20,18) 60.8196 -DE/DX = 0.0 ! ! D30 D(7,3,20,21) -59.0766 -DE/DX = 0.0 ! ! D31 D(7,3,20,22) 177.8496 -DE/DX = 0.0 ! ! D32 D(12,3,20,18) -179.098 -DE/DX = 0.0 ! ! D33 D(12,3,20,21) 61.0058 -DE/DX = 0.0 ! ! D34 D(12,3,20,22) -62.068 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 176.3723 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -66.9376 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 54.7007 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -59.5406 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 57.1495 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 178.7878 -DE/DX = 0.0 ! ! D41 D(22,4,9,10) 59.7006 -DE/DX = 0.0 ! ! D42 D(22,4,9,11) 176.3907 -DE/DX = 0.0 ! ! D43 D(22,4,9,12) -61.971 -DE/DX = 0.0 ! ! D44 D(1,4,22,19) 62.8137 -DE/DX = 0.0 ! ! D45 D(1,4,22,20) -54.2163 -DE/DX = 0.0 ! ! D46 D(1,4,22,23) -177.2901 -DE/DX = 0.0 ! ! D47 D(8,4,22,19) -60.8195 -DE/DX = 0.0 ! ! D48 D(8,4,22,20) -177.8495 -DE/DX = 0.0 ! ! D49 D(8,4,22,23) 59.0767 -DE/DX = 0.0 ! ! D50 D(9,4,22,19) 179.0981 -DE/DX = 0.0 ! ! D51 D(9,4,22,20) 62.0681 -DE/DX = 0.0 ! ! D52 D(9,4,22,23) -61.0057 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.5731 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 120.8796 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -120.8797 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 118.5473 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.573 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -118.5473 -DE/DX = 0.0 ! ! D62 D(16,15,18,20) -99.565 -DE/DX = 0.0 ! ! D63 D(17,15,18,20) 139.452 -DE/DX = 0.0 ! ! D64 D(19,15,18,20) 21.4787 -DE/DX = 0.0 ! ! D65 D(16,15,19,22) 99.5649 -DE/DX = 0.0 ! ! D66 D(17,15,19,22) -139.4521 -DE/DX = 0.0 ! ! D67 D(18,15,19,22) -21.4787 -DE/DX = 0.0 ! ! D68 D(15,18,20,3) 106.8076 -DE/DX = 0.0 ! ! D69 D(15,18,20,21) -132.1256 -DE/DX = 0.0 ! ! D70 D(15,18,20,22) -12.864 -DE/DX = 0.0 ! ! D71 D(15,19,22,4) -106.8075 -DE/DX = 0.0 ! ! D72 D(15,19,22,20) 12.8641 -DE/DX = 0.0 ! ! D73 D(15,19,22,23) 132.1258 -DE/DX = 0.0 ! ! D74 D(3,20,22,4) -0.0001 -DE/DX = 0.0 ! ! D75 D(3,20,22,19) -122.4587 -DE/DX = 0.0 ! ! D76 D(3,20,22,23) 121.496 -DE/DX = 0.0 ! ! D77 D(18,20,22,4) 122.4586 -DE/DX = 0.0 ! ! D78 D(18,20,22,19) -0.0001 -DE/DX = 0.0 ! ! D79 D(18,20,22,23) -116.0454 -DE/DX = 0.0 ! ! D80 D(21,20,22,4) -121.4962 -DE/DX = 0.0 ! ! D81 D(21,20,22,19) 116.0452 -DE/DX = 0.0 ! ! 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ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 40 minutes 10.5 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Mon Feb 6 18:59:06 2017.