Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5860. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=H:\Computation TS\Excercie_2\chloe_hahah.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60075 0.66979 1.47011 C -0.72383 1.3023 0.09972 C -0.72418 -1.30244 0.09821 C -0.60096 -0.67158 1.46937 H -0.5228 1.30812 2.33554 H -0.52324 -1.31093 2.33404 C 0.42775 0.77952 -0.80223 H 0.4045 1.23429 -1.81019 C 0.42781 -0.77914 -0.80276 H 0.40529 -1.23323 -1.81104 H -0.70764 -2.40854 0.14313 H -0.7063 2.40832 0.14599 C -2.04032 -0.77268 -0.53707 H -2.15648 -1.16414 -1.56139 H -2.90182 -1.15548 0.03839 C -2.04012 0.77386 -0.53614 H -2.15612 1.16655 -1.56007 H -2.90165 1.15619 0.03951 O 1.72284 1.15213 -0.2833 O 1.72263 -1.15201 -0.28327 C 2.32571 0.00003 0.33528 H 3.38863 -0.00003 0.0592 H 2.10724 -0.00004 1.41241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,4) 1.3414 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5534 estimate D2E/DX2 ! ! R5 R(2,12) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5544 estimate D2E/DX2 ! ! R7 R(3,4) 1.5143 estimate D2E/DX2 ! ! R8 R(3,9) 1.5533 estimate D2E/DX2 ! ! R9 R(3,11) 1.1071 estimate D2E/DX2 ! ! R10 R(3,13) 1.5545 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.106 estimate D2E/DX2 ! ! R13 R(7,9) 1.5587 estimate D2E/DX2 ! ! R14 R(7,19) 1.4441 estimate D2E/DX2 ! ! R15 R(9,10) 1.106 estimate D2E/DX2 ! ! R16 R(9,20) 1.4441 estimate D2E/DX2 ! ! R17 R(13,14) 1.1027 estimate D2E/DX2 ! ! R18 R(13,15) 1.1045 estimate D2E/DX2 ! ! R19 R(13,16) 1.5465 estimate D2E/DX2 ! ! R20 R(16,17) 1.1028 estimate D2E/DX2 ! ! R21 R(16,18) 1.1044 estimate D2E/DX2 ! ! R22 R(19,21) 1.4399 estimate D2E/DX2 ! ! R23 R(20,21) 1.44 estimate D2E/DX2 ! ! R24 R(21,22) 1.0982 estimate D2E/DX2 ! ! R25 R(21,23) 1.0991 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6559 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.0101 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.334 estimate D2E/DX2 ! ! A4 A(1,2,7) 108.9435 estimate D2E/DX2 ! ! A5 A(1,2,12) 112.2197 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.2785 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.41 estimate D2E/DX2 ! ! A8 A(7,2,16) 106.0122 estimate D2E/DX2 ! ! A9 A(12,2,16) 111.7232 estimate D2E/DX2 ! ! A10 A(4,3,9) 108.9356 estimate D2E/DX2 ! ! A11 A(4,3,11) 112.2251 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.2746 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4286 estimate D2E/DX2 ! ! A14 A(9,3,13) 106.0259 estimate D2E/DX2 ! ! A15 A(11,3,13) 111.6972 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6517 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.337 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.0112 estimate D2E/DX2 ! ! A19 A(2,7,8) 112.0363 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6802 estimate D2E/DX2 ! ! A21 A(2,7,19) 111.6761 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.2591 estimate D2E/DX2 ! ! A23 A(8,7,19) 103.9009 estimate D2E/DX2 ! ! A24 A(9,7,19) 104.9578 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6744 estimate D2E/DX2 ! ! A26 A(3,9,10) 112.0465 estimate D2E/DX2 ! ! A27 A(3,9,20) 111.6742 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.259 estimate D2E/DX2 ! ! A29 A(7,9,20) 104.9581 estimate D2E/DX2 ! ! A30 A(10,9,20) 103.8975 estimate D2E/DX2 ! ! A31 A(3,13,14) 110.3542 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.2304 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.9034 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.1873 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.8284 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2662 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8961 estimate D2E/DX2 ! ! A38 A(2,16,17) 110.3553 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.2483 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.8255 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2667 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.1786 estimate D2E/DX2 ! ! A43 A(7,19,21) 108.8693 estimate D2E/DX2 ! ! A44 A(9,20,21) 108.873 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2745 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.2943 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7454 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.2971 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7357 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0259 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -56.6815 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -179.2622 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.6604 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 123.3118 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.7311 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -122.3462 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0027 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 179.9942 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -179.9901 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0014 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -178.2683 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 53.7427 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -62.1786 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -54.6053 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 177.4057 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 61.4844 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 66.5686 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -61.4204 estimate D2E/DX2 ! ! D19 D(16,2,7,19) -177.3417 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7498 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -177.2667 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.3524 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 61.5435 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -60.9734 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -177.3543 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.133 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3502 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -57.0308 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 56.6946 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -123.2975 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.297 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.6952 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.6574 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 122.3504 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -53.791 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 178.2168 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 62.1259 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -177.4678 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 54.54 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -61.5508 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 61.3708 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -66.6214 estimate D2E/DX2 ! ! D43 D(13,3,9,20) 177.2878 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 177.2716 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.348 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7468 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 60.9826 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 177.363 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -61.5423 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.3576 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 57.0228 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.1176 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0305 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 126.7839 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -120.0693 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -126.714 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0394 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 113.1862 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 120.1352 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -113.1114 estimate D2E/DX2 ! ! D61 D(19,7,9,20) 0.0355 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 103.8676 estimate D2E/DX2 ! ! D63 D(8,7,19,21) -135.1821 estimate D2E/DX2 ! ! D64 D(9,7,19,21) -14.9022 estimate D2E/DX2 ! ! D65 D(3,9,20,21) -103.9187 estimate D2E/DX2 ! ! D66 D(7,9,20,21) 14.8434 estimate D2E/DX2 ! ! D67 D(10,9,20,21) 135.1218 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.002 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 122.2402 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.4865 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -122.2419 estimate D2E/DX2 ! ! D72 D(14,13,16,17) -0.0037 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.2696 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.4725 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.2893 estimate D2E/DX2 ! ! D76 D(15,13,16,18) -0.0159 estimate D2E/DX2 ! ! D77 D(7,19,21,20) 24.4284 estimate D2E/DX2 ! ! D78 D(7,19,21,22) 138.9667 estimate D2E/DX2 ! ! D79 D(7,19,21,23) -94.1619 estimate D2E/DX2 ! ! D80 D(9,20,21,19) -24.4042 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -138.9406 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 94.1924 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 -0.600747 0.669788 1.470112 2 6 0 -0.723825 1.302295 0.099722 3 6 0 -0.724180 -1.302437 0.098210 4 6 0 -0.600960 -0.671580 1.469369 5 1 0 -0.522798 1.308115 2.335535 6 1 0 -0.523239 -1.310929 2.334043 7 6 0 0.427747 0.779521 -0.802234 8 1 0 0.404500 1.234294 -1.810185 9 6 0 0.427808 -0.779137 -0.802762 10 1 0 0.405290 -1.233229 -1.811043 11 1 0 -0.707641 -2.408535 0.143128 12 1 0 -0.706296 2.408320 0.145990 13 6 0 -2.040324 -0.772678 -0.537065 14 1 0 -2.156481 -1.164142 -1.561390 15 1 0 -2.901819 -1.155479 0.038388 16 6 0 -2.040122 0.773858 -0.536138 17 1 0 -2.156118 1.166545 -1.560067 18 1 0 -2.901647 1.156192 0.039514 19 8 0 1.722839 1.152126 -0.283295 20 8 0 1.722630 -1.152006 -0.283265 21 6 0 2.325707 0.000031 0.335280 22 1 0 3.388625 -0.000033 0.059196 23 1 0 2.107238 -0.000040 1.412407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514326 0.000000 3 C 2.405623 2.604732 0.000000 4 C 1.341368 2.405662 1.514345 0.000000 5 H 1.078190 2.244840 3.444003 2.162301 0.000000 6 H 2.162319 3.444033 2.244860 1.078178 2.619044 7 C 2.496677 1.553363 2.544068 2.885154 3.320925 8 H 3.477001 2.219344 3.369109 3.924128 4.248803 9 C 2.885007 2.544228 1.553277 2.496500 3.887053 10 H 3.924228 3.369689 2.219401 3.476937 4.951150 11 H 3.353861 3.711119 1.107133 2.187992 4.319063 12 H 2.187906 1.107131 3.711108 3.353835 2.457281 13 C 2.860393 2.538539 1.554495 2.471390 3.858033 14 H 3.869575 3.300774 2.196562 3.442058 4.895610 15 H 3.267471 3.284520 2.183412 2.752420 4.123824 16 C 2.471370 1.554414 2.538720 2.860513 3.291536 17 H 3.442082 2.196541 3.300939 3.869716 4.226522 18 H 2.752697 2.183548 3.284762 3.267782 3.309640 19 O 2.950617 2.481011 3.486879 3.434789 3.453330 20 O 3.433853 3.486462 2.480934 2.949848 4.237010 21 C 3.209447 3.324308 3.324821 3.209766 3.718344 22 H 4.284207 4.313925 4.314272 4.284431 4.710860 23 H 2.790194 3.381440 3.382348 2.790797 3.079046 6 7 8 9 10 6 H 0.000000 7 C 3.887234 0.000000 8 H 4.951110 1.106040 0.000000 9 C 3.320668 1.558658 2.251521 0.000000 10 H 4.248522 2.251524 2.467523 1.106046 0.000000 11 H 2.457407 3.513761 4.280478 2.199748 2.537468 12 H 4.319016 2.199584 2.537484 3.513717 4.280944 13 C 3.291584 2.927629 3.409683 2.482400 2.795739 14 H 4.226514 3.321502 3.517530 2.720716 2.574834 15 H 3.309356 3.941685 4.478837 3.454791 3.789909 16 C 3.858136 2.482180 2.794884 2.928064 3.410839 17 H 4.895739 2.720378 2.573696 3.322027 3.518908 18 H 4.124121 3.454748 3.789208 3.942106 4.479925 19 O 4.238156 1.444090 2.018951 2.382589 3.124079 20 O 3.452461 2.382614 3.124641 1.444116 2.018932 21 C 3.718893 2.346017 3.133283 2.346117 3.132991 22 H 4.711269 3.180655 3.731374 3.180631 3.730798 23 H 3.080138 2.886701 3.848116 2.886945 3.848118 11 12 13 14 15 11 H 0.000000 12 H 4.816856 0.000000 13 C 2.216920 3.516382 0.000000 14 H 2.559889 4.216713 1.102714 0.000000 15 H 2.528940 4.187190 1.104471 1.764906 0.000000 16 C 3.516324 2.217173 1.546536 2.195569 2.189736 17 H 4.216652 2.560199 2.195570 2.330687 2.915977 18 H 4.187085 2.529571 2.189717 2.915839 2.311671 19 O 4.332133 2.768213 4.234462 4.695503 5.178415 20 O 2.768916 4.331266 3.790531 4.084269 4.635623 21 C 3.878055 3.876690 4.518882 5.004265 5.361938 22 H 4.752612 4.751429 5.515976 5.893187 6.395715 23 H 3.916052 3.914075 4.647546 5.327091 5.321054 16 17 18 19 20 16 C 0.000000 17 H 1.102764 0.000000 18 H 1.104436 1.764817 0.000000 19 O 3.790368 4.083707 4.635741 0.000000 20 O 4.234525 4.695805 5.178407 2.304132 0.000000 21 C 4.518699 5.003983 5.361848 1.439933 1.439961 22 H 5.515852 5.892970 6.395683 2.054170 2.054230 23 H 4.647186 5.326606 5.320774 2.085822 2.085726 21 22 23 21 C 0.000000 22 H 1.098188 0.000000 23 H 1.099059 1.863634 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 -0.600747 0.669788 1.470112 2 6 0 -0.723825 1.302295 0.099722 3 6 0 -0.724180 -1.302437 0.098210 4 6 0 -0.600960 -0.671580 1.469369 5 1 0 -0.522798 1.308115 2.335535 6 1 0 -0.523239 -1.310929 2.334043 7 6 0 0.427747 0.779521 -0.802234 8 1 0 0.404500 1.234294 -1.810185 9 6 0 0.427808 -0.779137 -0.802762 10 1 0 0.405290 -1.233229 -1.811043 11 1 0 -0.707641 -2.408535 0.143128 12 1 0 -0.706296 2.408320 0.145990 13 6 0 -2.040324 -0.772678 -0.537065 14 1 0 -2.156481 -1.164142 -1.561390 15 1 0 -2.901819 -1.155479 0.038388 16 6 0 -2.040122 0.773858 -0.536138 17 1 0 -2.156118 1.166545 -1.560067 18 1 0 -2.901647 1.156192 0.039514 19 8 0 1.722839 1.152126 -0.283295 20 8 0 1.722630 -1.152006 -0.283265 21 6 0 2.325707 0.000031 0.335280 22 1 0 3.388625 -0.000033 0.059196 23 1 0 2.107238 -0.000040 1.412407 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269766 1.1689461 1.0615365 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.135247246614 1.265715617671 2.778109064669 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 -1.135247246614 1.265715617671 2.778109064669 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 -1.135247246614 1.265715617671 2.778109064669 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.135247246614 1.265715617671 2.778109064669 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.367831121944 2.460980593214 0.188447269424 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 -1.367831121944 2.460980593214 0.188447269424 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 -1.367831121944 2.460980593214 0.188447269424 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.367831121944 2.460980593214 0.188447269424 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.368501306160 -2.461249536441 0.185590003511 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 -1.368501306160 -2.461249536441 0.185590003511 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 -1.368501306160 -2.461249536441 0.185590003511 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.368501306160 -2.461249536441 0.185590003511 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.135649413989 -1.269102545800 2.776704998152 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 -1.135649413989 -1.269102545800 2.776704998152 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 -1.135649413989 -1.269102545800 2.776704998152 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.135649413989 -1.269102545800 2.776704998152 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.987945148122 2.471978850905 4.413521523769 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 -0.987945148122 2.471978850905 4.413521523769 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.988777845112 -2.477297039185 4.410702052379 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 -0.988777845112 -2.477297039185 4.410702052379 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 0.808324714537 1.473081199396 -1.516002554489 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 0.808324714537 1.473081199396 -1.516002554489 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 0.808324714537 1.473081199396 -1.516002554489 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 0.808324714537 1.473081199396 -1.516002554489 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.764394134399 2.332477616060 -3.420753899858 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.764394134399 2.332477616060 -3.420753899858 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 0.808440387894 -1.472355555419 -1.517000329888 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 0.808440387894 -1.472355555419 -1.517000329888 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 0.808440387894 -1.472355555419 -1.517000329888 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 0.808440387894 -1.472355555419 -1.517000329888 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.765887651386 -2.330465080333 -3.422375284880 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.765887651386 -2.330465080333 -3.422375284880 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.337246841744 -4.551471828328 0.270472721948 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.337246841744 -4.551471828328 0.270472721948 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.334706396445 4.551064943838 0.275881118140 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.334706396445 4.551064943838 0.275881118140 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.855653153575 -1.460150447826 -1.014905765558 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.855653153575 -1.460150447826 -1.014905765558 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.855653153575 -1.460150447826 -1.014905765558 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.855653153575 -1.460150447826 -1.014905765558 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -4.075157971515 -2.199910228524 -2.950599486626 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -4.075157971515 -2.199910228524 -2.950599486626 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.483642670171 -2.183539722342 0.072542806789 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.483642670171 -2.183539722342 0.072542806789 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.855271825848 1.462379046874 -1.013153989433 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.855271825848 1.462379046874 -1.013153989433 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.855271825848 1.462379046874 -1.013153989433 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.855271825848 1.462379046874 -1.013153989433 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -4.074472599150 2.204449903046 -2.948099378953 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -4.074472599150 2.204449903046 -2.948099378953 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.483318230616 2.184885377036 0.074670638415 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.483318230616 2.184885377036 0.074670638415 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.255693815791 2.177202937554 -0.535349964816 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 3.255693815791 2.177202937554 -0.535349964816 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 3.255693815791 2.177202937554 -0.535349964816 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.255693815791 2.177202937554 -0.535349964816 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.255299454434 -2.176975516518 -0.535293273032 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.255299454434 -2.176975516518 -0.535293273032 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.255299454434 -2.176975516518 -0.535293273032 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.255299454434 -2.176975516518 -0.535293273032 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.394949525781 0.000059063226 0.633587377834 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.394949525781 0.000059063226 0.633587377834 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.394949525781 0.000059063226 0.633587377834 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.394949525781 0.000059063226 0.633587377834 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.403573447512 -0.000061606426 0.111864228162 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.403573447512 -0.000061606426 0.111864228162 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 3.982102947274 -0.000075163404 2.669062418171 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 3.982102947274 -0.000075163404 2.669062418171 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 673.3955443286 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= 8.89D-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=164757868. 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) = -500.580891773 A.U. after 12 cycles NFock= 12 Conv=0.82D-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 -- -19.14339 -19.14337 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06222 -0.97498 -0.86206 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63566 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59199 -0.52571 -0.49653 -0.49607 -0.47689 Alpha occ. eigenvalues -- -0.46110 -0.43033 -0.42453 -0.41246 -0.39980 Alpha occ. eigenvalues -- -0.38818 -0.38002 -0.37525 -0.34914 -0.34170 Alpha occ. eigenvalues -- -0.31701 -0.30650 -0.30443 -0.26333 -0.25403 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09035 0.11844 0.12090 Alpha virt. eigenvalues -- 0.13804 0.13863 0.14088 0.15923 0.16034 Alpha virt. eigenvalues -- 0.16433 0.18111 0.18347 0.19329 0.20298 Alpha virt. eigenvalues -- 0.20975 0.22032 0.22513 0.23266 0.23915 Alpha virt. eigenvalues -- 0.25366 0.28705 0.30580 0.34318 0.40800 Alpha virt. eigenvalues -- 0.41238 0.48275 0.50692 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53517 0.56052 0.56511 0.58066 0.59861 Alpha virt. eigenvalues -- 0.60460 0.61550 0.63633 0.64231 0.65561 Alpha virt. eigenvalues -- 0.68561 0.68664 0.70675 0.73102 0.74873 Alpha virt. eigenvalues -- 0.79250 0.80416 0.81911 0.82141 0.84075 Alpha virt. eigenvalues -- 0.84228 0.85030 0.85276 0.85969 0.86771 Alpha virt. eigenvalues -- 0.88539 0.89104 0.90076 0.91518 0.93340 Alpha virt. eigenvalues -- 0.94734 0.95284 0.97224 0.98333 1.01664 Alpha virt. eigenvalues -- 1.06265 1.10888 1.11574 1.14435 1.17301 Alpha virt. eigenvalues -- 1.19064 1.21363 1.26270 1.28301 1.30348 Alpha virt. eigenvalues -- 1.39413 1.39424 1.47807 1.48994 1.50922 Alpha virt. eigenvalues -- 1.58530 1.62195 1.64343 1.68474 1.70447 Alpha virt. eigenvalues -- 1.70815 1.71070 1.74897 1.75291 1.76027 Alpha virt. eigenvalues -- 1.80417 1.82717 1.83032 1.86335 1.86748 Alpha virt. eigenvalues -- 1.92178 1.95437 1.96247 1.96580 1.98464 Alpha virt. eigenvalues -- 2.02643 2.03325 2.05960 2.06115 2.10109 Alpha virt. eigenvalues -- 2.10350 2.13527 2.20951 2.21995 2.22750 Alpha virt. eigenvalues -- 2.24041 2.27070 2.29009 2.30060 2.36057 Alpha virt. eigenvalues -- 2.39371 2.40475 2.43587 2.43877 2.46796 Alpha virt. eigenvalues -- 2.47785 2.54222 2.59414 2.61433 2.65744 Alpha virt. eigenvalues -- 2.66301 2.69373 2.69574 2.70086 2.74810 Alpha virt. eigenvalues -- 2.77580 2.84216 2.86887 2.89208 2.92709 Alpha virt. eigenvalues -- 2.97419 3.13480 4.00062 4.17350 4.18048 Alpha virt. eigenvalues -- 4.26864 4.30016 4.42953 4.43192 4.56433 Alpha virt. eigenvalues -- 4.56630 4.71901 4.98235 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14339 -19.14337 -10.27061 -10.23983 -10.23965 1 1 C 1S 0.00000 -0.00002 -0.00006 -0.00012 0.00021 2 2S -0.00003 -0.00006 -0.00013 -0.00027 0.00057 3 2PX 0.00004 -0.00001 -0.00006 -0.00001 -0.00004 4 2PY 0.00003 0.00003 0.00004 0.00007 0.00006 5 2PZ -0.00002 0.00002 0.00002 0.00017 -0.00024 6 3S 0.00002 0.00029 0.00100 -0.00002 -0.00293 7 3PX -0.00001 0.00004 0.00004 -0.00002 -0.00005 8 3PY 0.00001 -0.00010 0.00010 -0.00045 0.00225 9 3PZ -0.00009 -0.00018 -0.00053 -0.00040 0.00102 10 4XX 0.00003 -0.00004 -0.00011 -0.00009 0.00016 11 4YY 0.00003 -0.00002 -0.00005 -0.00009 0.00020 12 4ZZ 0.00002 -0.00002 -0.00002 -0.00008 0.00015 13 4XY 0.00002 -0.00001 0.00001 -0.00007 0.00009 14 4XZ -0.00002 -0.00001 0.00001 -0.00008 0.00011 15 4YZ 0.00000 0.00000 -0.00003 -0.00003 -0.00008 16 2 C 1S 0.00002 0.00000 0.00005 0.00135 -0.00131 17 2S 0.00009 0.00001 0.00020 -0.00024 0.00047 18 2PX 0.00007 0.00001 -0.00003 -0.00007 -0.00021 19 2PY -0.00002 0.00001 -0.00003 0.00004 -0.00002 20 2PZ 0.00002 0.00000 0.00000 -0.00001 0.00030 21 3S 0.00008 -0.00011 -0.00135 0.00348 -0.00604 22 3PX -0.00038 -0.00012 -0.00021 0.00183 -0.00274 23 3PY 0.00012 0.00011 0.00075 -0.00050 0.00162 24 3PZ -0.00022 -0.00014 -0.00046 -0.00055 0.00019 25 4XX 0.00001 -0.00002 0.00001 -0.00021 0.00012 26 4YY 0.00003 -0.00001 0.00002 -0.00013 0.00021 27 4ZZ 0.00002 0.00001 0.00004 -0.00025 0.00026 28 4XY 0.00003 0.00001 0.00003 -0.00002 0.00008 29 4XZ 0.00002 -0.00001 -0.00003 0.00006 -0.00006 30 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 31 3 C 1S 0.00000 0.00002 0.00005 0.00133 0.00133 32 2S 0.00000 0.00009 0.00020 -0.00023 -0.00047 33 2PX -0.00001 0.00007 -0.00003 -0.00007 0.00021 34 2PY -0.00001 0.00002 0.00003 -0.00004 -0.00002 35 2PZ -0.00001 0.00002 0.00000 -0.00001 -0.00030 36 3S -0.00013 0.00006 -0.00135 0.00338 0.00610 37 3PX -0.00004 -0.00040 -0.00021 0.00178 0.00277 38 3PY -0.00008 -0.00014 -0.00074 0.00047 0.00163 39 3PZ -0.00009 -0.00024 -0.00046 -0.00054 -0.00020 40 4XX -0.00002 0.00001 0.00001 -0.00021 -0.00012 41 4YY -0.00001 0.00003 0.00002 -0.00012 -0.00021 42 4ZZ 0.00000 0.00003 0.00004 -0.00025 -0.00026 43 4XY 0.00000 -0.00003 -0.00003 0.00002 0.00008 44 4XZ -0.00001 0.00001 -0.00003 0.00006 0.00006 45 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 46 4 C 1S -0.00002 0.00000 -0.00006 -0.00012 -0.00021 47 2S -0.00005 -0.00004 -0.00013 -0.00026 -0.00058 48 2PX -0.00001 0.00004 -0.00006 -0.00001 0.00004 49 2PY -0.00002 -0.00004 -0.00004 -0.00007 0.00006 50 2PZ 0.00002 -0.00001 0.00002 0.00016 0.00024 51 3S 0.00028 0.00008 0.00100 -0.00007 0.00293 52 3PX 0.00004 0.00000 0.00004 -0.00002 0.00005 53 3PY 0.00009 0.00001 -0.00010 0.00041 0.00226 54 3PZ -0.00015 -0.00012 -0.00053 -0.00038 -0.00102 55 4XX -0.00004 0.00002 -0.00011 -0.00009 -0.00017 56 4YY -0.00003 0.00003 -0.00005 -0.00008 -0.00020 57 4ZZ -0.00002 0.00002 -0.00002 -0.00008 -0.00015 58 4XY 0.00001 -0.00002 -0.00001 0.00006 0.00009 59 4XZ 0.00000 -0.00002 0.00001 -0.00008 -0.00011 60 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 61 5 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 62 2S 0.00006 0.00006 0.00000 0.00027 -0.00062 63 6 H 1S 0.00001 0.00000 0.00001 0.00009 0.00009 64 2S 0.00005 0.00007 0.00000 0.00026 0.00062 65 7 C 1S 0.00000 -0.00001 -0.00021 0.70826 -0.69652 66 2S 0.00015 0.00005 -0.00042 0.03537 -0.03614 67 2PX 0.00031 0.00000 -0.00001 0.00037 -0.00025 68 2PY 0.00013 0.00002 0.00015 -0.00010 -0.00003 69 2PZ 0.00012 -0.00001 -0.00003 0.00039 -0.00045 70 3S -0.00190 0.00011 0.00127 -0.01086 0.02548 71 3PX -0.00148 0.00028 0.00063 0.00022 0.00001 72 3PY -0.00045 -0.00012 -0.00049 -0.00068 -0.00485 73 3PZ -0.00034 0.00021 0.00088 -0.00163 0.00468 74 4XX 0.00024 -0.00002 0.00008 -0.00618 0.00580 75 4YY 0.00008 -0.00005 -0.00008 -0.00644 0.00572 76 4ZZ 0.00005 -0.00001 -0.00008 -0.00612 0.00564 77 4XY 0.00010 0.00002 -0.00004 0.00005 0.00001 78 4XZ 0.00008 0.00000 0.00013 0.00006 -0.00004 79 4YZ 0.00005 0.00002 -0.00001 -0.00012 -0.00001 80 8 H 1S 0.00011 0.00002 0.00005 -0.00019 -0.00013 81 2S 0.00006 0.00008 0.00024 0.00151 -0.00096 82 9 C 1S -0.00001 0.00000 -0.00021 0.69616 0.70861 83 2S 0.00002 0.00016 -0.00042 0.03475 0.03674 84 2PX -0.00006 0.00030 -0.00001 0.00037 0.00025 85 2PY 0.00001 -0.00013 -0.00015 0.00010 -0.00003 86 2PZ -0.00004 0.00011 -0.00003 0.00038 0.00046 87 3S 0.00049 -0.00184 0.00126 -0.01042 -0.02566 88 3PX 0.00057 -0.00139 0.00063 0.00022 0.00000 89 3PY 0.00003 0.00047 0.00049 0.00077 -0.00484 90 3PZ 0.00027 -0.00029 0.00087 -0.00155 -0.00471 91 4XX -0.00007 0.00023 0.00008 -0.00608 -0.00590 92 4YY -0.00007 0.00007 -0.00008 -0.00634 -0.00583 93 4ZZ -0.00002 0.00005 -0.00008 -0.00602 -0.00574 94 4XY 0.00000 -0.00010 0.00004 -0.00005 0.00001 95 4XZ -0.00001 0.00008 0.00013 0.00006 0.00004 96 4YZ -0.00001 -0.00005 0.00001 0.00012 -0.00001 97 10 H 1S -0.00001 0.00011 0.00005 -0.00020 0.00013 98 2S 0.00007 0.00008 0.00024 0.00149 0.00099 99 11 H 1S 0.00000 0.00002 0.00001 -0.00017 -0.00015 100 2S -0.00001 -0.00006 -0.00021 0.00004 0.00002 101 12 H 1S 0.00002 0.00000 0.00001 -0.00017 0.00015 102 2S -0.00006 -0.00003 -0.00021 0.00004 -0.00002 103 13 C 1S 0.00000 0.00003 -0.00001 -0.00007 -0.00007 104 2S -0.00002 0.00014 -0.00005 -0.00016 -0.00019 105 2PX -0.00001 0.00004 0.00001 -0.00010 -0.00014 106 2PY 0.00002 0.00001 -0.00002 -0.00002 0.00004 107 2PZ 0.00001 -0.00002 0.00004 0.00008 0.00002 108 3S 0.00021 -0.00079 0.00020 0.00045 0.00043 109 3PX 0.00017 -0.00047 0.00024 0.00040 0.00083 110 3PY 0.00011 0.00001 0.00011 -0.00008 -0.00040 111 3PZ -0.00008 0.00009 -0.00002 -0.00039 -0.00080 112 4XX 0.00000 0.00002 0.00003 0.00001 0.00000 113 4YY 0.00000 0.00005 -0.00002 -0.00005 -0.00009 114 4ZZ 0.00000 0.00006 -0.00001 -0.00005 -0.00008 115 4XY 0.00001 0.00001 0.00001 -0.00002 0.00003 116 4XZ 0.00001 -0.00001 0.00002 -0.00004 -0.00005 117 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 118 14 H 1S -0.00002 0.00007 -0.00003 -0.00005 -0.00010 119 2S -0.00001 0.00005 0.00000 -0.00036 -0.00049 120 15 H 1S 0.00001 0.00000 0.00002 0.00000 0.00003 121 2S 0.00006 -0.00013 0.00009 0.00041 0.00060 122 16 C 1S 0.00003 0.00000 -0.00001 -0.00007 0.00007 123 2S 0.00014 0.00001 -0.00005 -0.00016 0.00019 124 2PX 0.00004 0.00000 0.00001 -0.00011 0.00014 125 2PY -0.00001 -0.00002 0.00002 0.00002 0.00004 126 2PZ -0.00002 0.00000 0.00004 0.00008 -0.00002 127 3S -0.00082 0.00005 0.00020 0.00045 -0.00042 128 3PX -0.00050 0.00007 0.00024 0.00041 -0.00082 129 3PY 0.00002 -0.00011 -0.00011 0.00009 -0.00040 130 3PZ 0.00010 -0.00006 -0.00002 -0.00040 0.00080 131 4XX 0.00002 0.00000 0.00003 0.00001 0.00000 132 4YY 0.00005 0.00001 -0.00002 -0.00005 0.00008 133 4ZZ 0.00006 0.00001 -0.00001 -0.00005 0.00008 134 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00003 135 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 136 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 137 17 H 1S 0.00007 -0.00001 -0.00003 -0.00005 0.00010 138 2S 0.00005 0.00000 0.00000 -0.00037 0.00049 139 18 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00003 140 2S -0.00014 0.00004 0.00009 0.00042 -0.00059 141 19 O 1S 0.98756 0.10105 -0.00010 -0.00007 0.00018 142 2S 0.02557 0.00266 -0.00015 -0.00012 0.00066 143 2PX -0.00034 -0.00003 -0.00009 0.00008 -0.00006 144 2PY -0.00078 -0.00006 0.00002 0.00000 -0.00002 145 2PZ 0.00011 0.00002 -0.00005 0.00006 0.00001 146 3S 0.01306 0.00131 0.00201 0.00127 -0.00547 147 3PX -0.00040 0.00008 0.00064 -0.00062 0.00150 148 3PY -0.00042 -0.00018 -0.00003 0.00034 0.00063 149 3PZ -0.00010 0.00000 0.00033 -0.00035 0.00000 150 4XX -0.00818 -0.00082 -0.00025 -0.00037 0.00055 151 4YY -0.00822 -0.00089 -0.00052 -0.00004 0.00048 152 4ZZ -0.00816 -0.00083 -0.00010 -0.00017 0.00040 153 4XY 0.00000 -0.00001 0.00015 -0.00008 0.00009 154 4XZ -0.00003 -0.00003 -0.00016 -0.00020 0.00026 155 4YZ 0.00003 0.00000 0.00023 0.00000 0.00009 156 20 O 1S -0.10104 0.98756 -0.00010 -0.00006 -0.00018 157 2S -0.00257 0.02558 -0.00015 -0.00011 -0.00066 158 2PX 0.00004 -0.00034 -0.00009 0.00008 0.00006 159 2PY -0.00010 0.00078 -0.00002 0.00000 -0.00002 160 2PZ 0.00000 0.00012 -0.00005 0.00006 -0.00001 161 3S -0.00136 0.01306 0.00201 0.00117 0.00549 162 3PX 0.00016 -0.00037 0.00064 -0.00059 -0.00152 163 3PY 0.00009 0.00044 0.00003 -0.00035 0.00063 164 3PZ 0.00002 -0.00010 0.00033 -0.00035 -0.00001 165 4XX 0.00085 -0.00818 -0.00025 -0.00036 -0.00056 166 4YY 0.00079 -0.00823 -0.00052 -0.00004 -0.00048 167 4ZZ 0.00084 -0.00816 -0.00010 -0.00017 -0.00041 168 4XY 0.00001 0.00000 -0.00015 0.00008 0.00009 169 4XZ -0.00002 -0.00003 -0.00016 -0.00019 -0.00027 170 4YZ 0.00001 -0.00003 -0.00023 0.00000 0.00009 171 21 C 1S 0.00002 0.00002 0.99307 0.00008 0.00000 172 2S 0.00021 0.00026 0.04861 -0.00070 -0.00001 173 2PX -0.00011 -0.00013 -0.00070 0.00006 0.00000 174 2PY 0.00032 -0.00026 0.00000 0.00000 0.00018 175 2PZ -0.00014 -0.00017 -0.00055 -0.00008 0.00000 176 3S -0.00186 -0.00228 -0.01442 0.00287 0.00002 177 3PX 0.00036 0.00044 0.00115 -0.00176 -0.00001 178 3PY -0.00086 0.00070 0.00000 0.00000 0.00002 179 3PZ 0.00050 0.00061 0.00023 -0.00023 0.00000 180 4XX 0.00008 0.00009 -0.00870 0.00004 0.00000 181 4YY 0.00026 0.00032 -0.00876 -0.00007 0.00000 182 4ZZ 0.00008 0.00010 -0.00873 -0.00012 0.00000 183 4XY -0.00011 0.00009 0.00000 0.00000 -0.00001 184 4XZ 0.00006 0.00007 -0.00003 0.00019 0.00000 185 4YZ -0.00014 0.00012 0.00000 0.00000 0.00002 186 22 H 1S 0.00011 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103 13 C 1S 1.99223 104 2S 0.67954 105 2PX 0.69433 106 2PY 0.68501 107 2PZ 0.71119 108 3S 0.59788 109 3PX 0.29530 110 3PY 0.27087 111 3PZ 0.32296 112 4XX 0.00115 113 4YY -0.00242 114 4ZZ 0.00520 115 4XY 0.00706 116 4XZ 0.00730 117 4YZ 0.00692 118 14 H 1S 0.52934 119 2S 0.33565 120 15 H 1S 0.52799 121 2S 0.32799 122 16 C 1S 1.99223 123 2S 0.67955 124 2PX 0.69436 125 2PY 0.68503 126 2PZ 0.71116 127 3S 0.59787 128 3PX 0.29524 129 3PY 0.27090 130 3PZ 0.32295 131 4XX 0.00115 132 4YY -0.00241 133 4ZZ 0.00518 134 4XY 0.00705 135 4XZ 0.00731 136 4YZ 0.00693 137 17 H 1S 0.52933 138 2S 0.33568 139 18 H 1S 0.52800 140 2S 0.32798 141 19 O 1S 1.99239 142 2S 0.89556 143 2PX 0.87866 144 2PY 0.95696 145 2PZ 1.06412 146 3S 1.03003 147 3PX 0.48974 148 3PY 0.57318 149 3PZ 0.63227 150 4XX 0.00533 151 4YY -0.00318 152 4ZZ -0.01073 153 4XY 0.00715 154 4XZ 0.00326 155 4YZ 0.00529 156 20 O 1S 1.99239 157 2S 0.89556 158 2PX 0.87871 159 2PY 0.95693 160 2PZ 1.06408 161 3S 1.03004 162 3PX 0.48982 163 3PY 0.57320 164 3PZ 0.63221 165 4XX 0.00533 166 4YY -0.00318 167 4ZZ -0.01073 168 4XY 0.00715 169 4XZ 0.00326 170 4YZ 0.00529 171 21 C 1S 1.99201 172 2S 0.71262 173 2PX 0.71778 174 2PY 0.52614 175 2PZ 0.72058 176 3S 0.46066 177 3PX 0.23974 178 3PY 0.11451 179 3PZ 0.23545 180 4XX 0.01268 181 4YY 0.00214 182 4ZZ 0.01379 183 4XY 0.01653 184 4XZ 0.00732 185 4YZ 0.01947 186 22 H 1S 0.53926 187 2S 0.31522 188 23 H 1S 0.53951 189 2S 0.32554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947596 0.358631 -0.042527 0.660070 0.369104 -0.046764 2 C 0.358631 5.078247 0.006084 -0.042517 -0.044145 0.005174 3 C -0.042527 0.006084 5.078333 0.358571 0.005175 -0.044143 4 C 0.660070 -0.042517 0.358571 4.947577 -0.046767 0.369107 5 H 0.369104 -0.044145 0.005175 -0.046767 0.589138 -0.006061 6 H -0.046764 0.005174 -0.044143 0.369107 -0.006061 0.589123 7 C -0.026557 0.340617 -0.047064 -0.027360 0.002319 0.000099 8 H 0.005469 -0.057031 0.002809 0.000679 -0.000168 0.000017 9 C -0.027336 -0.047089 0.340593 -0.026560 0.000099 0.002318 10 H 0.000677 0.002815 -0.057032 0.005473 0.000017 -0.000168 11 H 0.005950 0.000119 0.369028 -0.036209 -0.000128 -0.005897 12 H -0.036213 0.369025 0.000119 0.005950 -0.005898 -0.000128 13 C -0.031497 -0.043304 0.324316 -0.031767 -0.000074 0.003129 14 H 0.000990 0.001163 -0.035458 0.005333 0.000019 -0.000189 15 H 0.002186 0.001584 -0.025621 -0.004832 -0.000019 0.000596 16 C -0.031783 0.324304 -0.043309 -0.031484 0.003128 -0.000074 17 H 0.005333 -0.035463 0.001162 0.000990 -0.000189 0.000019 18 H -0.004828 -0.025610 0.001585 0.002185 0.000596 -0.000019 19 O 0.005836 -0.050802 0.000031 -0.001077 0.000196 -0.000030 20 O -0.001086 0.000023 -0.050821 0.005856 -0.000030 0.000197 21 C -0.000441 -0.000441 -0.000432 -0.000444 -0.000157 -0.000156 22 H 0.000435 -0.000392 -0.000393 0.000435 -0.000003 -0.000003 23 H 0.002001 0.002876 0.002878 0.001975 0.000419 0.000416 7 8 9 10 11 12 1 C -0.026557 0.005469 -0.027336 0.000677 0.005950 -0.036213 2 C 0.340617 -0.057031 -0.047089 0.002815 0.000119 0.369025 3 C -0.047064 0.002809 0.340593 -0.057032 0.369028 0.000119 4 C -0.027360 0.000679 -0.026560 0.005473 -0.036209 0.005950 5 H 0.002319 -0.000168 0.000099 0.000017 -0.000128 -0.005898 6 H 0.000099 0.000017 0.002318 -0.000168 -0.005897 -0.000128 7 C 4.900766 0.365944 0.324446 -0.032267 0.005010 -0.035657 8 H 0.365944 0.615744 -0.032254 -0.004910 -0.000145 -0.003869 9 C 0.324446 -0.032254 4.900639 0.365957 -0.035637 0.005011 10 H -0.032267 -0.004910 0.365957 0.615778 -0.003876 -0.000145 11 H 0.005010 -0.000145 -0.035637 -0.003876 0.605013 0.000002 12 H -0.035657 -0.003869 0.005011 -0.000145 0.000002 0.604984 13 C -0.015274 0.000281 -0.036219 0.000329 -0.035495 0.005143 14 H 0.001407 -0.000351 -0.004645 0.005098 -0.001911 -0.000145 15 H 0.000212 0.000020 0.003856 -0.000217 -0.002447 -0.000131 16 C -0.036238 0.000323 -0.015251 0.000281 0.005143 -0.035464 17 H -0.004653 0.005108 0.001407 -0.000350 -0.000145 -0.001910 18 H 0.003856 -0.000217 0.000211 0.000020 -0.000131 -0.002447 19 O 0.239129 -0.042964 -0.036117 0.002221 -0.000059 0.000566 20 O -0.036105 0.002223 0.239138 -0.042981 0.000561 -0.000059 21 C -0.054735 0.006336 -0.054748 0.006333 -0.000357 -0.000358 22 H 0.003503 0.000138 0.003497 0.000139 -0.000002 -0.000002 23 H 0.000769 -0.000474 0.000781 -0.000474 0.000105 0.000106 13 14 15 16 17 18 1 C -0.031497 0.000990 0.002186 -0.031783 0.005333 -0.004828 2 C -0.043304 0.001163 0.001584 0.324304 -0.035463 -0.025610 3 C 0.324316 -0.035458 -0.025621 -0.043309 0.001162 0.001585 4 C -0.031767 0.005333 -0.004832 -0.031484 0.000990 0.002185 5 H -0.000074 0.000019 -0.000019 0.003128 -0.000189 0.000596 6 H 0.003129 -0.000189 0.000596 -0.000074 0.000019 -0.000019 7 C -0.015274 0.001407 0.000212 -0.036238 -0.004653 0.003856 8 H 0.000281 -0.000351 0.000020 0.000323 0.005108 -0.000217 9 C -0.036219 -0.004645 0.003856 -0.015251 0.001407 0.000211 10 H 0.000329 0.005098 -0.000217 0.000281 -0.000350 0.000020 11 H -0.035495 -0.001911 -0.002447 0.005143 -0.000145 -0.000131 12 H 0.005143 -0.000145 -0.000131 -0.035464 -0.001910 -0.002447 13 C 5.119617 0.360639 0.365776 0.350662 -0.033271 -0.031504 14 H 0.360639 0.608052 -0.037332 -0.033267 -0.008950 0.004491 15 H 0.365776 -0.037332 0.590334 -0.031504 0.004491 -0.010915 16 C 0.350662 -0.033267 -0.031504 5.119566 0.360642 0.365777 17 H -0.033271 -0.008950 0.004491 0.360642 0.608084 -0.037345 18 H -0.031504 0.004491 -0.010915 0.365777 -0.037345 0.590329 19 O 0.000216 0.000001 0.000001 0.002984 0.000057 -0.000063 20 O 0.002984 0.000057 -0.000063 0.000216 0.000001 0.000001 21 C -0.000067 -0.000004 0.000002 -0.000067 -0.000004 0.000002 22 H 0.000013 0.000000 0.000000 0.000013 0.000000 0.000000 23 H -0.000109 -0.000003 0.000002 -0.000109 -0.000003 0.000002 19 20 21 22 23 1 C 0.005836 -0.001086 -0.000441 0.000435 0.002001 2 C -0.050802 0.000023 -0.000441 -0.000392 0.002876 3 C 0.000031 -0.050821 -0.000432 -0.000393 0.002878 4 C -0.001077 0.005856 -0.000444 0.000435 0.001975 5 H 0.000196 -0.000030 -0.000157 -0.000003 0.000419 6 H -0.000030 0.000197 -0.000156 -0.000003 0.000416 7 C 0.239129 -0.036105 -0.054735 0.003503 0.000769 8 H -0.042964 0.002223 0.006336 0.000138 -0.000474 9 C -0.036117 0.239138 -0.054748 0.003497 0.000781 10 H 0.002221 -0.042981 0.006333 0.000139 -0.000474 11 H -0.000059 0.000561 -0.000357 -0.000002 0.000105 12 H 0.000566 -0.000059 -0.000358 -0.000002 0.000106 13 C 0.000216 0.002984 -0.000067 0.000013 -0.000109 14 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 15 H 0.000001 -0.000063 0.000002 0.000000 0.000002 16 C 0.002984 0.000216 -0.000067 0.000013 -0.000109 17 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 18 H -0.000063 0.000001 0.000002 0.000000 0.000002 19 O 8.276329 -0.048552 0.254606 -0.033383 -0.049090 20 O -0.048552 8.276414 0.254586 -0.033380 -0.049112 21 C 0.254606 0.254586 4.664952 0.363684 0.353332 22 H -0.033383 -0.033380 0.363684 0.608229 -0.058041 23 H -0.049090 -0.049112 0.353332 -0.058041 0.656801 Mulliken charges: 1 1 C -0.115249 2 C -0.143867 3 C -0.143886 4 C -0.115180 5 H 0.133430 6 H 0.133437 7 C 0.127830 8 H 0.137293 9 C 0.127904 10 H 0.137284 11 H 0.131509 12 H 0.131523 13 C -0.274523 14 H 0.135008 15 H 0.144020 16 C -0.274491 17 H 0.134991 18 H 0.144024 19 O -0.520034 20 O -0.520067 21 C 0.208578 22 H 0.145513 23 H 0.134953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018180 2 C -0.012344 3 C -0.012376 4 C 0.018257 7 C 0.265123 9 C 0.265188 13 C 0.004505 16 C 0.004524 19 O -0.520034 20 O -0.520067 21 C 0.489044 Electronic spatial extent (au): = 1341.5877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7071 Y= 0.0002 Z= 0.1971 Tot= 1.7184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1518 YY= -66.7140 ZZ= -61.9961 XY= 0.0006 XZ= 2.0719 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1978 YY= -1.7600 ZZ= 2.9579 XY= 0.0006 XZ= 2.0719 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7913 YYY= -0.0046 ZZZ= -1.9836 XYY= -6.9860 XXY= -0.0027 XXZ= 3.6025 XZZ= 5.4064 YZZ= 0.0013 YYZ= 1.8665 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8338 YYYY= -449.8633 ZZZZ= -349.8716 XXXY= -0.0051 XXXZ= 5.3527 YYYX= 0.0129 YYYZ= -0.0060 ZZZX= -2.1475 ZZZY= 0.0033 XXYY= -251.4286 XXZZ= -221.3366 YYZZ= -127.8360 XXYZ= 0.0016 YYXZ= -1.2567 ZZXY= -0.0021 N-N= 6.733955443286D+02 E-N=-2.512009744543D+03 KE= 4.958020847056D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143386 29.026930 2 O -19.143366 29.026897 3 O -10.270606 15.889598 4 O -10.239833 15.887617 5 O -10.239654 15.895892 6 O -10.194631 15.894942 7 O -10.194604 15.886122 8 O -10.189199 15.882903 9 O -10.189009 15.889558 10 O -10.184175 15.875336 11 O -10.183340 15.888554 12 O -1.062222 2.255733 13 O -0.974977 2.721648 14 O -0.862059 1.367261 15 O -0.749318 1.502985 16 O -0.749017 1.588060 17 O -0.740851 1.500472 18 O -0.635661 1.702853 19 O -0.608692 1.633278 20 O -0.593039 1.371597 21 O -0.591993 1.505018 22 O -0.525712 0.966531 23 O -0.496534 1.162435 24 O -0.496069 1.535501 25 O -0.476894 1.404416 26 O -0.461098 1.153892 27 O -0.430332 1.516257 28 O -0.424525 1.176332 29 O -0.412456 1.269316 30 O -0.399799 1.305145 31 O -0.388177 1.491276 32 O -0.380019 1.268902 33 O -0.375245 1.496395 34 O -0.349137 1.575742 35 O -0.341699 1.545837 36 O -0.317011 2.237281 37 O -0.306497 1.454305 38 O -0.304425 1.567227 39 O -0.263326 1.625672 40 O -0.254033 2.189695 41 O -0.232305 1.765631 42 V 0.014653 1.386302 43 V 0.076411 0.914669 44 V 0.090352 1.350632 45 V 0.118444 0.915360 46 V 0.120897 1.818584 47 V 0.138041 1.110200 48 V 0.138634 1.075009 49 V 0.140884 1.173939 50 V 0.159233 1.440259 51 V 0.160342 1.268227 52 V 0.164335 1.639863 53 V 0.181113 1.309705 54 V 0.183472 1.195543 55 V 0.193293 1.293652 56 V 0.202979 1.864514 57 V 0.209750 1.605816 58 V 0.220316 1.616365 59 V 0.225129 1.275663 60 V 0.232664 2.130427 61 V 0.239146 1.404379 62 V 0.253659 1.723347 63 V 0.287054 2.018598 64 V 0.305800 2.090308 65 V 0.343184 1.933223 66 V 0.408004 2.413507 67 V 0.412385 1.914714 68 V 0.482746 1.607551 69 V 0.506923 2.122260 70 V 0.526594 1.946959 71 V 0.533430 1.863338 72 V 0.535173 2.535595 73 V 0.560517 2.156532 74 V 0.565113 2.152063 75 V 0.580662 1.930549 76 V 0.598613 2.466490 77 V 0.604597 2.212055 78 V 0.615496 2.524641 79 V 0.636328 2.137467 80 V 0.642308 2.751911 81 V 0.655606 2.567132 82 V 0.685605 2.595672 83 V 0.686640 2.198595 84 V 0.706747 2.310223 85 V 0.731020 2.093334 86 V 0.748732 2.239101 87 V 0.792503 2.422619 88 V 0.804164 2.458927 89 V 0.819113 2.390440 90 V 0.821413 2.793071 91 V 0.840746 2.596931 92 V 0.842281 2.616832 93 V 0.850304 2.702229 94 V 0.852759 2.619098 95 V 0.859695 2.396216 96 V 0.867705 2.727332 97 V 0.885386 2.435776 98 V 0.891040 2.855385 99 V 0.900760 2.620638 100 V 0.915181 2.574228 101 V 0.933404 2.637009 102 V 0.947338 2.710624 103 V 0.952843 2.742741 104 V 0.972245 2.646118 105 V 0.983332 2.472537 106 V 1.016642 2.588735 107 V 1.062654 2.431715 108 V 1.108879 2.953289 109 V 1.115739 2.581923 110 V 1.144354 2.618165 111 V 1.173009 2.460706 112 V 1.190643 2.700313 113 V 1.213631 2.298570 114 V 1.262704 2.375938 115 V 1.283009 2.652970 116 V 1.303476 2.449111 117 V 1.394128 2.944361 118 V 1.394236 2.897433 119 V 1.478075 2.625339 120 V 1.489942 2.640484 121 V 1.509219 2.693383 122 V 1.585300 2.838602 123 V 1.621949 2.816937 124 V 1.643431 2.805880 125 V 1.684741 2.915468 126 V 1.704472 2.920863 127 V 1.708146 3.022962 128 V 1.710699 3.001280 129 V 1.748974 3.081550 130 V 1.752913 3.012564 131 V 1.760265 3.012025 132 V 1.804174 3.119897 133 V 1.827167 3.128657 134 V 1.830317 3.007489 135 V 1.863350 3.133843 136 V 1.867480 3.528784 137 V 1.921780 3.403073 138 V 1.954369 3.383372 139 V 1.962472 3.270950 140 V 1.965797 3.689746 141 V 1.984637 3.643948 142 V 2.026429 3.627337 143 V 2.033254 3.577273 144 V 2.059604 3.696819 145 V 2.061147 3.435873 146 V 2.101092 3.471496 147 V 2.103503 3.448382 148 V 2.135266 3.676462 149 V 2.209511 3.850502 150 V 2.219945 3.608394 151 V 2.227505 3.694197 152 V 2.240409 3.929203 153 V 2.270699 3.666072 154 V 2.290089 3.603387 155 V 2.300599 3.685799 156 V 2.360566 3.795218 157 V 2.393708 3.832492 158 V 2.404754 3.767092 159 V 2.435874 3.868835 160 V 2.438775 3.878624 161 V 2.467965 3.905467 162 V 2.477853 3.933215 163 V 2.542218 4.019833 164 V 2.594143 4.087553 165 V 2.614325 4.249922 166 V 2.657436 4.208771 167 V 2.663006 4.129202 168 V 2.693732 4.168735 169 V 2.695739 4.199955 170 V 2.700863 4.188601 171 V 2.748097 4.371874 172 V 2.775800 4.305696 173 V 2.842162 4.448515 174 V 2.868869 4.656447 175 V 2.892076 4.605597 176 V 2.927090 4.640304 177 V 2.974186 4.520299 178 V 3.134795 5.056663 179 V 4.000623 10.711129 180 V 4.173499 10.585888 181 V 4.180484 10.210078 182 V 4.268636 10.215760 183 V 4.300155 10.339520 184 V 4.429528 10.540713 185 V 4.431919 10.745928 186 V 4.564329 10.571709 187 V 4.566302 10.657380 188 V 4.719013 11.136175 189 V 4.982351 11.915041 Total kinetic energy from orbitals= 4.958020847055D+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 0.000470933 -0.003014046 -0.006761441 2 6 -0.001066483 0.001553071 -0.004375777 3 6 -0.001134742 -0.001552829 -0.004358773 4 6 0.000464248 0.003017996 -0.006782311 5 1 0.000520892 -0.000149717 0.007329985 6 1 0.000523442 0.000139163 0.007336652 7 6 0.013452611 0.006337770 0.003757077 8 1 -0.006635297 -0.005515468 0.005086078 9 6 0.013455073 -0.006331498 0.003731959 10 1 -0.006654865 0.005516595 0.005084242 11 1 0.000230334 0.008752422 -0.001295561 12 1 0.000184291 -0.008749317 -0.001316230 13 6 -0.008722921 -0.008353986 -0.000674909 14 1 0.001654560 0.000822420 0.002893491 15 1 0.005085963 0.001276479 -0.003103953 16 6 -0.008739679 0.008355257 -0.000723456 17 1 0.001665916 -0.000836560 0.002916322 18 1 0.005081751 -0.001265741 -0.003074165 19 8 0.002056789 -0.012039266 0.005402303 20 8 0.002060835 0.012038853 0.005400781 21 6 -0.020161165 -0.000009842 -0.023181908 22 1 -0.001510294 -0.000000085 0.008221933 23 1 0.007717809 0.000008331 -0.001512340 ------------------------------------------------------------------- Cartesian Forces: Max 0.023181908 RMS 0.006499578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014007294 RMS 0.002961545 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 0.01918 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04521 0.04908 0.04912 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10154 0.10227 Eigenvalues --- 0.11380 0.11858 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20528 0.23538 0.24173 Eigenvalues --- 0.25532 0.25753 0.27095 0.27428 0.28076 Eigenvalues --- 0.30089 0.32905 0.32906 0.33022 0.33023 Eigenvalues --- 0.33192 0.33196 0.33378 0.33384 0.33786 Eigenvalues --- 0.33883 0.35834 0.36040 0.36214 0.36215 Eigenvalues --- 0.39002 0.39088 0.50957 RFO step: Lambda=-7.60008360D-03 EMin= 3.63889495D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03182313 RMS(Int)= 0.00079376 Iteration 2 RMS(Cart)= 0.00076363 RMS(Int)= 0.00031432 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86166 -0.00006 0.00000 -0.00158 -0.00171 2.85995 R2 2.53482 -0.00473 0.00000 -0.01003 -0.01036 2.52446 R3 2.03748 0.00583 0.00000 0.01577 0.01577 2.05326 R4 2.93543 -0.00286 0.00000 -0.01032 -0.01020 2.92523 R5 2.09217 -0.00879 0.00000 -0.02612 -0.02612 2.06606 R6 2.93742 0.00091 0.00000 0.00471 0.00470 2.94212 R7 2.86170 -0.00007 0.00000 -0.00161 -0.00175 2.85995 R8 2.93527 -0.00285 0.00000 -0.01024 -0.01013 2.92514 R9 2.09218 -0.00879 0.00000 -0.02612 -0.02612 2.06606 R10 2.93757 0.00091 0.00000 0.00464 0.00463 2.94220 R11 2.03746 0.00584 0.00000 0.01579 0.01579 2.05325 R12 2.09011 -0.00676 0.00000 -0.02002 -0.02002 2.07009 R13 2.94544 -0.00408 0.00000 -0.01629 -0.01611 2.92932 R14 2.72893 -0.00610 0.00000 -0.01553 -0.01558 2.71336 R15 2.09012 -0.00676 0.00000 -0.02002 -0.02002 2.07010 R16 2.72898 -0.00610 0.00000 -0.01553 -0.01557 2.71341 R17 2.08383 -0.00315 0.00000 -0.00924 -0.00924 2.07459 R18 2.08715 -0.00603 0.00000 -0.01775 -0.01775 2.06940 R19 2.92253 0.00293 0.00000 0.01427 0.01426 2.93679 R20 2.08392 -0.00318 0.00000 -0.00932 -0.00932 2.07460 R21 2.08708 -0.00600 0.00000 -0.01768 -0.01768 2.06940 R22 2.72108 -0.01401 0.00000 -0.03411 -0.03397 2.68711 R23 2.72113 -0.01401 0.00000 -0.03411 -0.03397 2.68716 R24 2.07527 -0.00353 0.00000 -0.01019 -0.01019 2.06509 R25 2.07692 -0.00302 0.00000 -0.00873 -0.00873 2.06819 A1 2.00112 -0.00010 0.00000 -0.00595 -0.00591 1.99521 A2 2.07712 0.00460 0.00000 0.03015 0.03013 2.10725 A3 2.20494 -0.00451 0.00000 -0.02420 -0.02422 2.18073 A4 1.90142 -0.00120 0.00000 0.00087 0.00093 1.90236 A5 1.95860 0.00058 0.00000 0.00290 0.00281 1.96141 A6 1.87236 0.00145 0.00000 0.01378 0.01379 1.88615 A7 1.92702 -0.00051 0.00000 -0.01240 -0.01247 1.91454 A8 1.85026 0.00147 0.00000 0.00690 0.00680 1.85706 A9 1.94994 -0.00170 0.00000 -0.01099 -0.01097 1.93897 A10 1.90128 -0.00120 0.00000 0.00088 0.00095 1.90224 A11 1.95870 0.00057 0.00000 0.00284 0.00274 1.96144 A12 1.87229 0.00145 0.00000 0.01383 0.01383 1.88613 A13 1.92734 -0.00052 0.00000 -0.01257 -0.01264 1.91470 A14 1.85050 0.00146 0.00000 0.00682 0.00671 1.85722 A15 1.94948 -0.00169 0.00000 -0.01073 -0.01071 1.93878 A16 2.00105 -0.00009 0.00000 -0.00592 -0.00588 1.99517 A17 2.20500 -0.00451 0.00000 -0.02423 -0.02425 2.18075 A18 2.07714 0.00460 0.00000 0.03015 0.03013 2.10727 A19 1.95540 -0.00291 0.00000 -0.03961 -0.04105 1.91435 A20 1.91428 0.00013 0.00000 -0.00347 -0.00358 1.91070 A21 1.94912 0.00291 0.00000 0.03660 0.03650 1.98561 A22 1.99420 -0.00024 0.00000 -0.02970 -0.03101 1.96318 A23 1.81341 0.00194 0.00000 0.04135 0.04213 1.85554 A24 1.83186 -0.00145 0.00000 0.00245 0.00221 1.83407 A25 1.91418 0.00013 0.00000 -0.00341 -0.00351 1.91067 A26 1.95558 -0.00292 0.00000 -0.03964 -0.04108 1.91450 A27 1.94908 0.00290 0.00000 0.03650 0.03640 1.98548 A28 1.99420 -0.00024 0.00000 -0.02971 -0.03102 1.96317 A29 1.83186 -0.00146 0.00000 0.00243 0.00219 1.83405 A30 1.81335 0.00195 0.00000 0.04144 0.04222 1.85558 A31 1.92604 -0.00036 0.00000 -0.01055 -0.01059 1.91545 A32 1.90643 0.00021 0.00000 0.00169 0.00174 1.90817 A33 1.91818 -0.00160 0.00000 -0.01083 -0.01084 1.90734 A34 1.85332 -0.00006 0.00000 0.00509 0.00505 1.85837 A35 1.93432 0.00068 0.00000 0.00218 0.00206 1.93639 A36 1.92451 0.00121 0.00000 0.01309 0.01303 1.93754 A37 1.91805 -0.00160 0.00000 -0.01077 -0.01078 1.90726 A38 1.92606 -0.00037 0.00000 -0.01059 -0.01063 1.91543 A39 1.90674 0.00020 0.00000 0.00154 0.00159 1.90833 A40 1.93427 0.00068 0.00000 0.00221 0.00209 1.93636 A41 1.92452 0.00121 0.00000 0.01308 0.01302 1.93754 A42 1.85317 -0.00005 0.00000 0.00520 0.00516 1.85833 A43 1.90013 -0.00075 0.00000 -0.01071 -0.01048 1.88965 A44 1.90019 -0.00075 0.00000 -0.01072 -0.01048 1.88971 A45 1.85484 0.00460 0.00000 0.02643 0.02611 1.88095 A46 1.87264 0.00102 0.00000 0.01709 0.01642 1.88905 A47 1.91542 0.00086 0.00000 0.00900 0.00872 1.92413 A48 1.87269 0.00102 0.00000 0.01709 0.01642 1.88911 A49 1.91525 0.00087 0.00000 0.00911 0.00883 1.92408 A50 2.02503 -0.00735 0.00000 -0.07058 -0.07056 1.95447 D1 -0.98928 -0.00083 0.00000 -0.00809 -0.00812 -0.99740 D2 -3.12872 0.00028 0.00000 0.00511 0.00519 -3.12353 D3 1.00636 0.00104 0.00000 0.00753 0.00758 1.01395 D4 2.15220 -0.00089 0.00000 -0.00590 -0.00593 2.14627 D5 0.01276 0.00022 0.00000 0.00731 0.00738 0.02014 D6 -2.13534 0.00098 0.00000 0.00973 0.00978 -2.12557 D7 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00002 D8 3.14149 -0.00007 0.00000 0.00233 0.00225 -3.13945 D9 -3.14142 0.00006 0.00000 -0.00241 -0.00233 3.13944 D10 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D11 -3.11137 -0.00160 0.00000 -0.06323 -0.06258 3.10923 D12 0.93799 0.00087 0.00000 0.00938 0.00934 0.94733 D13 -1.08522 0.00085 0.00000 -0.01311 -0.01325 -1.09847 D14 -0.95304 -0.00202 0.00000 -0.06719 -0.06662 -1.01966 D15 3.09631 0.00045 0.00000 0.00542 0.00531 3.10162 D16 1.07311 0.00043 0.00000 -0.01707 -0.01728 1.05583 D17 1.16184 -0.00346 0.00000 -0.08319 -0.08264 1.07920 D18 -1.07199 -0.00100 0.00000 -0.01057 -0.01072 -1.08271 D19 -3.09520 -0.00101 0.00000 -0.03307 -0.03331 -3.12850 D20 -0.95556 -0.00017 0.00000 -0.00508 -0.00513 -0.96069 D21 -3.09389 0.00029 0.00000 0.00642 0.00624 -3.08764 D22 1.15807 0.00045 0.00000 0.00529 0.00516 1.16323 D23 1.07414 -0.00015 0.00000 0.00582 0.00604 1.08018 D24 -1.06419 0.00032 0.00000 0.01732 0.01742 -1.04677 D25 -3.09542 0.00048 0.00000 0.01619 0.01634 -3.07908 D26 -3.10901 -0.00081 0.00000 -0.01113 -0.01100 -3.12001 D27 1.03586 -0.00034 0.00000 0.00037 0.00037 1.03623 D28 -0.99537 -0.00018 0.00000 -0.00076 -0.00071 -0.99608 D29 0.98951 0.00083 0.00000 0.00801 0.00804 0.99755 D30 -2.15195 0.00089 0.00000 0.00585 0.00588 -2.14606 D31 3.12932 -0.00029 0.00000 -0.00543 -0.00551 3.12382 D32 -0.01213 -0.00023 0.00000 -0.00760 -0.00767 -0.01980 D33 -1.00631 -0.00104 0.00000 -0.00755 -0.00760 -1.01391 D34 2.13542 -0.00098 0.00000 -0.00971 -0.00976 2.12566 D35 -0.93883 -0.00086 0.00000 -0.00914 -0.00909 -0.94792 D36 3.11047 0.00160 0.00000 0.06347 0.06282 -3.10989 D37 1.08430 -0.00085 0.00000 0.01331 0.01345 1.09775 D38 -3.09740 -0.00043 0.00000 -0.00499 -0.00488 -3.10228 D39 0.95190 0.00203 0.00000 0.06761 0.06704 1.01894 D40 -1.07426 -0.00042 0.00000 0.01745 0.01766 -1.05660 D41 1.07112 0.00100 0.00000 0.01084 0.01099 1.08211 D42 -1.16276 0.00346 0.00000 0.08344 0.08290 -1.07986 D43 3.09426 0.00101 0.00000 0.03329 0.03353 3.12778 D44 3.09397 -0.00029 0.00000 -0.00647 -0.00630 3.08768 D45 -1.15799 -0.00045 0.00000 -0.00537 -0.00524 -1.16323 D46 0.95551 0.00018 0.00000 0.00507 0.00512 0.96064 D47 1.06435 -0.00032 0.00000 -0.01738 -0.01747 1.04687 D48 3.09557 -0.00048 0.00000 -0.01627 -0.01642 3.07915 D49 -1.07412 0.00015 0.00000 -0.00583 -0.00605 -1.08017 D50 -1.03599 0.00035 0.00000 -0.00032 -0.00032 -1.03630 D51 0.99524 0.00019 0.00000 0.00079 0.00074 0.99598 D52 3.10874 0.00081 0.00000 0.01123 0.01110 3.11984 D53 0.00053 0.00000 0.00000 -0.00016 -0.00016 0.00038 D54 2.21280 -0.00401 0.00000 -0.07965 -0.07931 2.13349 D55 -2.09560 -0.00267 0.00000 -0.04288 -0.04275 -2.13835 D56 -2.21158 0.00400 0.00000 0.07935 0.07900 -2.13257 D57 0.00069 0.00000 0.00000 -0.00015 -0.00015 0.00054 D58 1.97547 0.00133 0.00000 0.03663 0.03641 2.01188 D59 2.09676 0.00267 0.00000 0.04266 0.04253 2.13929 D60 -1.97417 -0.00133 0.00000 -0.03683 -0.03662 -2.01078 D61 0.00062 0.00000 0.00000 -0.00006 -0.00006 0.00056 D62 1.81283 0.00153 0.00000 0.03106 0.03117 1.84400 D63 -2.35937 0.00077 0.00000 0.02819 0.02895 -2.33043 D64 -0.26009 0.00073 0.00000 0.01460 0.01433 -0.24576 D65 -1.81372 -0.00154 0.00000 -0.03097 -0.03108 -1.84480 D66 0.25907 -0.00074 0.00000 -0.01450 -0.01423 0.24483 D67 2.35832 -0.00077 0.00000 -0.02807 -0.02883 2.32949 D68 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D69 2.13349 -0.00110 0.00000 -0.01917 -0.01916 2.11433 D70 -2.10289 0.00000 0.00000 -0.00333 -0.00326 -2.10615 D71 -2.13352 0.00110 0.00000 0.01920 0.01919 -2.11434 D72 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00005 D73 2.04674 0.00110 0.00000 0.01587 0.01592 2.06266 D74 2.10264 0.00001 0.00000 0.00350 0.00344 2.10608 D75 -2.04708 -0.00109 0.00000 -0.01568 -0.01573 -2.06282 D76 -0.00028 0.00001 0.00000 0.00016 0.00017 -0.00011 D77 0.42636 0.00031 0.00000 -0.01719 -0.01703 0.40933 D78 2.42543 0.00414 0.00000 0.02287 0.02327 2.44870 D79 -1.64343 -0.00378 0.00000 -0.04777 -0.04793 -1.69136 D80 -0.42593 -0.00031 0.00000 0.01715 0.01698 -0.40895 D81 -2.42497 -0.00414 0.00000 -0.02291 -0.02331 -2.44828 D82 1.64397 0.00378 0.00000 0.04764 0.04781 1.69178 Item Value Threshold Converged? Maximum Force 0.014007 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.176675 0.001800 NO RMS Displacement 0.031864 0.001200 NO Predicted change in Energy=-4.138933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621952 0.667088 1.485713 2 6 0 -0.729310 1.291063 0.111098 3 6 0 -0.729656 -1.291174 0.109650 4 6 0 -0.622147 -0.668798 1.484980 5 1 0 -0.554408 1.288972 2.374118 6 1 0 -0.554755 -1.291696 2.372683 7 6 0 0.435192 0.775299 -0.768739 8 1 0 0.349491 1.194584 -1.777132 9 6 0 0.435171 -0.774832 -0.769336 10 1 0 0.350002 -1.193326 -1.778108 11 1 0 -0.709033 -2.383740 0.144339 12 1 0 -0.708074 2.383576 0.147038 13 6 0 -2.041655 -0.776485 -0.552042 14 1 0 -2.119863 -1.168352 -1.574561 15 1 0 -2.903290 -1.169364 -0.002109 16 6 0 -2.041460 0.777594 -0.551136 17 1 0 -2.119523 1.170649 -1.573219 18 1 0 -2.903059 1.170050 -0.000842 19 8 0 1.734763 1.148758 -0.285732 20 8 0 1.734491 -1.148689 -0.285875 21 6 0 2.343268 -0.000057 0.290385 22 1 0 3.401259 -0.000125 0.016774 23 1 0 2.200730 -0.000135 1.375503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513418 0.000000 3 C 2.395817 2.582237 0.000000 4 C 1.335887 2.395849 1.513421 0.000000 5 H 1.086538 2.269769 3.437394 2.151283 0.000000 6 H 2.151294 3.437423 2.269782 1.086535 2.580668 7 C 2.492351 1.547963 2.529575 2.877956 3.334773 8 H 3.445012 2.176817 3.302044 3.880419 4.249566 9 C 2.877827 2.529645 1.547917 2.492209 3.888426 10 H 3.880510 3.302454 2.176893 3.444989 4.921457 11 H 3.333830 3.675009 1.093311 2.178507 4.299376 12 H 2.178485 1.093310 3.675003 3.333836 2.486294 13 C 2.872613 2.537077 1.556946 2.485168 3.878199 14 H 3.870123 3.289955 2.187310 3.442891 4.907255 15 H 3.284916 3.285225 2.179911 2.768684 4.148146 16 C 2.485149 1.556901 2.537177 2.872677 3.321135 17 H 3.442870 2.187262 3.290038 3.870179 4.247947 18 H 2.768802 2.179990 3.285348 3.285056 3.342265 19 O 2.987328 2.499876 3.490409 3.463229 3.512088 20 O 3.462426 3.490027 2.499752 2.986631 4.272799 21 C 3.265949 3.337644 3.338040 3.266184 3.794742 22 H 4.334649 4.328702 4.328959 4.334806 4.781855 23 H 2.902562 3.442535 3.443302 2.903056 3.201533 6 7 8 9 10 6 H 0.000000 7 C 3.888572 0.000000 8 H 4.921403 1.095446 0.000000 9 C 3.334574 1.550131 2.213954 0.000000 10 H 4.249391 2.213948 2.387910 1.095450 0.000000 11 H 2.486339 3.481737 4.197252 2.175452 2.496886 12 H 4.299375 2.175375 2.496913 3.481708 4.197611 13 C 3.321194 2.930829 3.332197 2.486340 2.719745 14 H 4.248001 3.309899 3.423771 2.707663 2.478364 15 H 3.342187 3.938895 4.395399 3.448132 3.706569 16 C 3.878269 2.486194 2.719116 2.931099 3.333028 17 H 4.907319 2.707408 2.477536 3.310224 3.424750 18 H 4.148294 3.448102 3.706060 3.939153 4.396206 19 O 4.273743 1.435846 2.036014 2.371289 3.103241 20 O 3.511272 2.371300 3.103707 1.435875 2.036065 21 C 3.795107 2.315961 3.110778 2.316057 3.110573 22 H 4.782103 3.164785 3.736136 3.164777 3.735705 23 H 3.202374 2.883781 3.846238 2.884041 3.846318 11 12 13 14 15 11 H 0.000000 12 H 4.767317 0.000000 13 C 2.200930 3.500448 0.000000 14 H 2.534211 4.192045 1.097826 0.000000 15 H 2.512154 4.179067 1.095078 1.756805 0.000000 16 C 3.500440 2.201032 1.554080 2.200058 2.198825 17 H 4.192036 2.534298 2.200045 2.339001 2.925463 18 H 4.179026 2.512463 2.198827 2.925425 2.339415 19 O 4.316902 2.771194 4.247212 4.678485 5.192848 20 O 2.771506 4.316298 3.803769 4.064128 4.646500 21 C 3.875541 3.874654 4.532116 4.976191 5.383234 22 H 4.753145 4.752432 5.527349 5.863436 6.412083 23 H 3.957785 3.956304 4.723979 5.360516 5.414419 16 17 18 19 20 16 C 0.000000 17 H 1.097834 0.000000 18 H 1.095079 1.756785 0.000000 19 O 3.803691 4.063696 4.646612 0.000000 20 O 4.247203 4.678676 5.192751 2.297447 0.000000 21 C 4.531969 4.975950 5.383113 1.421958 1.421985 22 H 5.527256 5.863260 6.412023 2.046619 2.046683 23 H 4.723661 5.360064 5.414085 2.072868 2.072856 21 22 23 21 C 0.000000 22 H 1.092798 0.000000 23 H 1.094439 1.813122 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 -0.631130 0.667160 1.479668 2 6 0 -0.730529 1.291063 0.104422 3 6 0 -0.730840 -1.291174 0.103105 4 6 0 -0.631307 -0.668727 1.479003 5 1 0 -0.568741 1.289090 2.368417 6 1 0 -0.569053 -1.291578 2.367113 7 6 0 0.439056 0.775266 -0.768627 8 1 0 0.359194 1.194498 -1.777521 9 6 0 0.439055 -0.774865 -0.769145 10 1 0 0.359736 -1.193412 -1.778371 11 1 0 -0.710406 -2.383738 0.137969 12 1 0 -0.709513 2.383578 0.140428 13 6 0 -2.038988 -0.776534 -0.566203 14 1 0 -2.111267 -1.168454 -1.589139 15 1 0 -2.903791 -1.169394 -0.021252 16 6 0 -2.038815 0.777546 -0.565377 17 1 0 -2.110960 1.170547 -1.587915 18 1 0 -2.903592 1.170021 -0.020104 19 8 0 1.735803 1.148764 -0.278118 20 8 0 1.735556 -1.148683 -0.278144 21 6 0 2.340972 -0.000015 0.301574 22 1 0 3.400530 -0.000086 0.034097 23 1 0 2.192150 -0.000038 1.385848 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391296 1.1590988 1.0567571 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 674.1565923135 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: "H:\Computation TS\Excercie_2\chloe_hahah.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000024 0.003050 -0.000002 Ang= 0.35 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=164757868. 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) = -500.585294126 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 0.000045809 0.003876937 -0.001264792 2 6 -0.000101760 0.000413234 0.000871993 3 6 -0.000134511 -0.000414826 0.000874951 4 6 0.000040278 -0.003874024 -0.001278235 5 1 0.000089542 -0.001077854 0.000854622 6 1 0.000088607 0.001077264 0.000856726 7 6 0.005337090 0.002344409 0.001619732 8 1 -0.001180072 -0.000412599 -0.000781739 9 6 0.005347247 -0.002338707 0.001618973 10 1 -0.001187150 0.000412842 -0.000780548 11 1 -0.000078046 -0.000378703 -0.000023568 12 1 -0.000095297 0.000379975 -0.000025976 13 6 -0.000732914 -0.001045083 -0.000613411 14 1 0.000555397 0.000226876 0.000031269 15 1 0.000687095 0.000214461 0.000183076 16 6 -0.000745779 0.001041404 -0.000626503 17 1 0.000555742 -0.000228597 0.000034253 18 1 0.000693065 -0.000213653 0.000190716 19 8 -0.003083424 -0.005464149 0.001066333 20 8 -0.003076386 0.005467758 0.001061619 21 6 -0.007242040 -0.000004435 -0.008423646 22 1 0.002180591 -0.000001831 0.002025739 23 1 0.002036915 -0.000000700 0.002528417 ------------------------------------------------------------------- Cartesian Forces: Max 0.008423646 RMS 0.002241252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005048172 RMS 0.000914898 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 9.3527D-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 0.01178 0.01313 0.01619 Eigenvalues --- 0.01864 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04572 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05472 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08369 0.08824 0.09280 0.09749 0.10088 Eigenvalues --- 0.11664 0.12082 0.12382 0.15460 0.16000 Eigenvalues --- 0.16860 0.18496 0.20633 0.23437 0.24215 Eigenvalues --- 0.25528 0.25746 0.27025 0.27416 0.28053 Eigenvalues --- 0.30105 0.31998 0.32906 0.32980 0.33023 Eigenvalues --- 0.33185 0.33195 0.33359 0.33381 0.33844 Eigenvalues --- 0.34374 0.34769 0.35894 0.36215 0.36247 Eigenvalues --- 0.38949 0.39035 0.51771 RFO step: Lambda=-5.05711609D-04 EMin= 3.65841100D-03 Quartic linear search produced a step of 0.17028. Iteration 1 RMS(Cart)= 0.00719477 RMS(Int)= 0.00008154 Iteration 2 RMS(Cart)= 0.00005015 RMS(Int)= 0.00006306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85995 -0.00047 -0.00029 -0.00167 -0.00199 2.85796 R2 2.52446 0.00256 -0.00176 0.00620 0.00438 2.52884 R3 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05456 R4 2.92523 -0.00015 -0.00174 0.00074 -0.00098 2.92425 R5 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R6 2.94212 -0.00007 0.00080 -0.00101 -0.00021 2.94191 R7 2.85995 -0.00047 -0.00030 -0.00166 -0.00199 2.85797 R8 2.92514 -0.00014 -0.00172 0.00077 -0.00093 2.92421 R9 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R10 2.94220 -0.00008 0.00079 -0.00107 -0.00028 2.94192 R11 2.05325 0.00009 0.00269 -0.00139 0.00130 2.05456 R12 2.07009 0.00065 -0.00341 0.00444 0.00103 2.07112 R13 2.92932 0.00011 -0.00274 0.00526 0.00251 2.93184 R14 2.71336 -0.00505 -0.00265 -0.01309 -0.01575 2.69760 R15 2.07010 0.00065 -0.00341 0.00443 0.00103 2.07113 R16 2.71341 -0.00505 -0.00265 -0.01310 -0.01576 2.69765 R17 2.07459 -0.00015 -0.00157 0.00046 -0.00111 2.07348 R18 2.06940 -0.00053 -0.00302 0.00003 -0.00299 2.06640 R19 2.93679 0.00114 0.00243 0.00261 0.00504 2.94182 R20 2.07460 -0.00015 -0.00159 0.00046 -0.00113 2.07348 R21 2.06940 -0.00053 -0.00301 0.00002 -0.00299 2.06641 R22 2.68711 -0.00398 -0.00578 -0.00934 -0.01507 2.67204 R23 2.68716 -0.00399 -0.00578 -0.00937 -0.01511 2.67206 R24 2.06509 0.00160 -0.00173 0.00661 0.00487 2.06996 R25 2.06819 0.00224 -0.00149 0.00869 0.00720 2.07539 A1 1.99521 -0.00003 -0.00101 0.00277 0.00176 1.99697 A2 2.10725 0.00143 0.00513 0.00588 0.01101 2.11826 A3 2.18073 -0.00140 -0.00412 -0.00865 -0.01277 2.16795 A4 1.90236 -0.00002 0.00016 -0.00151 -0.00134 1.90102 A5 1.96141 -0.00001 0.00048 0.00272 0.00317 1.96459 A6 1.88615 0.00028 0.00235 0.00010 0.00243 1.88858 A7 1.91454 0.00035 -0.00212 0.00415 0.00200 1.91655 A8 1.85706 -0.00084 0.00116 -0.00782 -0.00669 1.85037 A9 1.93897 0.00019 -0.00187 0.00168 -0.00018 1.93879 A10 1.90224 -0.00003 0.00016 -0.00147 -0.00129 1.90095 A11 1.96144 -0.00001 0.00047 0.00270 0.00315 1.96459 A12 1.88613 0.00029 0.00236 0.00012 0.00246 1.88859 A13 1.91470 0.00035 -0.00215 0.00406 0.00189 1.91659 A14 1.85722 -0.00084 0.00114 -0.00789 -0.00677 1.85044 A15 1.93878 0.00019 -0.00182 0.00179 -0.00003 1.93875 A16 1.99517 -0.00002 -0.00100 0.00281 0.00181 1.99697 A17 2.18075 -0.00140 -0.00413 -0.00867 -0.01280 2.16795 A18 2.10727 0.00142 0.00513 0.00587 0.01100 2.11826 A19 1.91435 -0.00037 -0.00699 0.00031 -0.00696 1.90739 A20 1.91070 0.00037 -0.00061 0.00245 0.00182 1.91253 A21 1.98561 0.00006 0.00621 -0.00597 0.00024 1.98585 A22 1.96318 -0.00019 -0.00528 -0.00187 -0.00739 1.95580 A23 1.85554 0.00078 0.00717 0.00754 0.01487 1.87041 A24 1.83407 -0.00065 0.00038 -0.00267 -0.00235 1.83172 A25 1.91067 0.00037 -0.00060 0.00248 0.00186 1.91253 A26 1.91450 -0.00037 -0.00699 0.00026 -0.00702 1.90749 A27 1.98548 0.00006 0.00620 -0.00596 0.00023 1.98571 A28 1.96317 -0.00019 -0.00528 -0.00188 -0.00740 1.95577 A29 1.83405 -0.00065 0.00037 -0.00264 -0.00232 1.83173 A30 1.85558 0.00078 0.00719 0.00755 0.01489 1.87046 A31 1.91545 -0.00019 -0.00180 -0.00206 -0.00387 1.91158 A32 1.90817 -0.00025 0.00030 -0.00361 -0.00331 1.90487 A33 1.90734 0.00017 -0.00185 0.00311 0.00126 1.90859 A34 1.85837 0.00031 0.00086 0.00499 0.00583 1.86420 A35 1.93639 -0.00003 0.00035 -0.00149 -0.00116 1.93523 A36 1.93754 -0.00001 0.00222 -0.00104 0.00117 1.93870 A37 1.90726 0.00017 -0.00184 0.00316 0.00132 1.90858 A38 1.91543 -0.00019 -0.00181 -0.00204 -0.00386 1.91157 A39 1.90833 -0.00025 0.00027 -0.00371 -0.00343 1.90491 A40 1.93636 -0.00003 0.00036 -0.00148 -0.00114 1.93522 A41 1.93754 -0.00001 0.00222 -0.00105 0.00115 1.93869 A42 1.85833 0.00031 0.00088 0.00501 0.00587 1.86420 A43 1.88965 0.00053 -0.00178 0.00365 0.00192 1.89157 A44 1.88971 0.00053 -0.00179 0.00362 0.00189 1.89159 A45 1.88095 0.00033 0.00445 -0.00022 0.00414 1.88510 A46 1.88905 0.00063 0.00280 0.00625 0.00886 1.89792 A47 1.92413 0.00046 0.00148 0.00394 0.00533 1.92947 A48 1.88911 0.00062 0.00280 0.00623 0.00885 1.89796 A49 1.92408 0.00046 0.00150 0.00391 0.00533 1.92941 A50 1.95447 -0.00240 -0.01201 -0.01939 -0.03138 1.92309 D1 -0.99740 0.00044 -0.00138 0.00397 0.00259 -0.99481 D2 -3.12353 0.00002 0.00088 -0.00202 -0.00112 -3.12465 D3 1.01395 -0.00041 0.00129 -0.00600 -0.00470 1.00925 D4 2.14627 0.00042 -0.00101 0.00288 0.00186 2.14813 D5 0.02014 0.00000 0.00126 -0.00312 -0.00185 0.01829 D6 -2.12557 -0.00043 0.00166 -0.00709 -0.00543 -2.13100 D7 0.00002 0.00000 0.00000 0.00003 0.00002 0.00005 D8 -3.13945 -0.00003 0.00038 -0.00117 -0.00079 -3.14024 D9 3.13944 0.00003 -0.00040 0.00120 0.00081 3.14025 D10 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D11 3.10923 -0.00044 -0.01066 -0.00454 -0.01507 3.09416 D12 0.94733 -0.00020 0.00159 -0.00404 -0.00246 0.94487 D13 -1.09847 0.00033 -0.00226 0.00139 -0.00088 -1.09935 D14 -1.01966 -0.00024 -0.01134 0.00054 -0.01070 -1.03035 D15 3.10162 0.00000 0.00090 0.00104 0.00192 3.10354 D16 1.05583 0.00053 -0.00294 0.00646 0.00349 1.05932 D17 1.07920 -0.00031 -0.01407 0.00025 -0.01373 1.06547 D18 -1.08271 -0.00007 -0.00183 0.00074 -0.00111 -1.08382 D19 -3.12850 0.00046 -0.00567 0.00617 0.00046 -3.12805 D20 -0.96069 0.00026 -0.00087 0.00552 0.00464 -0.95605 D21 -3.08764 0.00032 0.00106 0.00662 0.00765 -3.07999 D22 1.16323 0.00020 0.00088 0.00388 0.00474 1.16797 D23 1.08018 -0.00006 0.00103 -0.00022 0.00084 1.08102 D24 -1.04677 0.00000 0.00297 0.00088 0.00386 -1.04291 D25 -3.07908 -0.00012 0.00278 -0.00186 0.00094 -3.07814 D26 -3.12001 -0.00004 -0.00187 0.00096 -0.00089 -3.12090 D27 1.03623 0.00001 0.00006 0.00206 0.00212 1.03835 D28 -0.99608 -0.00010 -0.00012 -0.00068 -0.00079 -0.99688 D29 0.99755 -0.00044 0.00137 -0.00409 -0.00272 0.99483 D30 -2.14606 -0.00042 0.00100 -0.00297 -0.00196 -2.14803 D31 3.12382 -0.00003 -0.00094 0.00181 0.00085 3.12467 D32 -0.01980 -0.00001 -0.00131 0.00293 0.00161 -0.01819 D33 -1.01391 0.00041 -0.00129 0.00593 0.00463 -1.00928 D34 2.12566 0.00043 -0.00166 0.00705 0.00539 2.13105 D35 -0.94792 0.00020 -0.00155 0.00428 0.00275 -0.94518 D36 -3.10989 0.00044 0.01070 0.00481 0.01539 -3.09450 D37 1.09775 -0.00033 0.00229 -0.00108 0.00123 1.09897 D38 -3.10228 0.00001 -0.00083 -0.00074 -0.00155 -3.10383 D39 1.01894 0.00024 0.01141 -0.00021 0.01109 1.03003 D40 -1.05660 -0.00053 0.00301 -0.00611 -0.00307 -1.05967 D41 1.08211 0.00008 0.00187 -0.00049 0.00142 1.08352 D42 -1.07986 0.00031 0.01412 0.00004 0.01406 -1.06580 D43 3.12778 -0.00045 0.00571 -0.00585 -0.00010 3.12768 D44 3.08768 -0.00032 -0.00107 -0.00672 -0.00777 3.07991 D45 -1.16323 -0.00020 -0.00089 -0.00397 -0.00484 -1.16807 D46 0.96064 -0.00026 0.00087 -0.00556 -0.00468 0.95595 D47 1.04687 0.00000 -0.00298 -0.00101 -0.00400 1.04287 D48 3.07915 0.00012 -0.00280 0.00175 -0.00107 3.07809 D49 -1.08017 0.00006 -0.00103 0.00015 -0.00092 -1.08108 D50 -1.03630 -0.00001 -0.00005 -0.00210 -0.00215 -1.03846 D51 0.99598 0.00010 0.00013 0.00066 0.00078 0.99675 D52 3.11984 0.00004 0.00189 -0.00093 0.00093 3.12077 D53 0.00038 0.00000 -0.00003 -0.00014 -0.00016 0.00021 D54 2.13349 -0.00034 -0.01350 0.00068 -0.01276 2.12073 D55 -2.13835 0.00011 -0.00728 0.00718 -0.00008 -2.13843 D56 -2.13257 0.00034 0.01345 -0.00101 0.01237 -2.12020 D57 0.00054 0.00000 -0.00003 -0.00019 -0.00022 0.00032 D58 2.01188 0.00045 0.00620 0.00631 0.01246 2.02435 D59 2.13929 -0.00012 0.00724 -0.00750 -0.00028 2.13901 D60 -2.01078 -0.00045 -0.00623 -0.00668 -0.01287 -2.02365 D61 0.00056 0.00000 -0.00001 -0.00018 -0.00019 0.00038 D62 1.84400 0.00018 0.00531 0.00011 0.00542 1.84943 D63 -2.33043 0.00029 0.00493 0.00208 0.00715 -2.32327 D64 -0.24576 0.00013 0.00244 0.00221 0.00460 -0.24116 D65 -1.84480 -0.00018 -0.00529 0.00013 -0.00517 -1.84998 D66 0.24483 -0.00013 -0.00242 -0.00192 -0.00429 0.24054 D67 2.32949 -0.00029 -0.00491 -0.00178 -0.00684 2.32266 D68 0.00004 0.00000 0.00000 0.00003 0.00003 0.00007 D69 2.11433 -0.00015 -0.00326 -0.00138 -0.00464 2.10969 D70 -2.10615 0.00021 -0.00056 0.00324 0.00270 -2.10345 D71 -2.11434 0.00015 0.00327 0.00150 0.00477 -2.10957 D72 -0.00005 0.00000 0.00000 0.00009 0.00010 0.00005 D73 2.06266 0.00036 0.00271 0.00472 0.00744 2.07010 D74 2.10608 -0.00020 0.00059 -0.00309 -0.00252 2.10356 D75 -2.06282 -0.00035 -0.00268 -0.00451 -0.00720 -2.07001 D76 -0.00011 0.00000 0.00003 0.00012 0.00015 0.00004 D77 0.40933 -0.00005 -0.00290 -0.00339 -0.00628 0.40305 D78 2.44870 0.00119 0.00396 0.00711 0.01119 2.45989 D79 -1.69136 -0.00108 -0.00816 -0.01033 -0.01856 -1.70992 D80 -0.40895 0.00005 0.00289 0.00328 0.00616 -0.40279 D81 -2.44828 -0.00119 -0.00397 -0.00724 -0.01133 -2.45961 D82 1.69178 0.00108 0.00814 0.01024 0.01844 1.71021 Item Value Threshold Converged? Maximum Force 0.005048 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.029596 0.001800 NO RMS Displacement 0.007208 0.001200 NO Predicted change in Energy=-3.561735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621951 0.668339 1.486988 2 6 0 -0.729042 1.294283 0.114409 3 6 0 -0.729343 -1.294322 0.113024 4 6 0 -0.622139 -0.669864 1.486277 5 1 0 -0.553140 1.279193 2.383750 6 1 0 -0.553461 -1.281685 2.382388 7 6 0 0.433605 0.776031 -0.765509 8 1 0 0.334138 1.188086 -1.776207 9 6 0 0.433526 -0.775430 -0.766183 10 1 0 0.334341 -1.186572 -1.777284 11 1 0 -0.709713 -2.386770 0.146345 12 1 0 -0.709086 2.386689 0.148887 13 6 0 -2.037018 -0.777873 -0.555470 14 1 0 -2.104777 -1.168356 -1.578633 15 1 0 -2.898604 -1.171390 -0.009080 16 6 0 -2.036865 0.778872 -0.554581 17 1 0 -2.104598 1.170528 -1.577295 18 1 0 -2.898361 1.171922 -0.007706 19 8 0 1.726785 1.144010 -0.285862 20 8 0 1.726503 -1.143985 -0.286365 21 6 0 2.334354 -0.000180 0.280735 22 1 0 3.397890 -0.000229 0.018550 23 1 0 2.213142 -0.000438 1.372274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512365 0.000000 3 C 2.398197 2.588606 0.000000 4 C 1.338203 2.398192 1.512371 0.000000 5 H 1.087226 2.276198 3.436601 2.146868 0.000000 6 H 2.146864 3.436593 2.276204 1.087224 2.560879 7 C 2.489887 1.547446 2.531922 2.876760 3.338363 8 H 3.439866 2.171648 3.295836 3.874305 4.254503 9 C 2.876678 2.531940 1.547423 2.489809 3.888066 10 H 3.874358 3.296047 2.171703 3.439864 4.917501 11 H 3.337471 3.681242 1.093132 2.179645 4.297648 12 H 2.179641 1.093132 3.681242 3.337468 2.499096 13 C 2.874991 2.540348 1.556797 2.486419 3.882322 14 H 3.869140 3.289928 2.183893 3.440985 4.909027 15 H 3.287243 3.286608 2.176170 2.769461 4.151168 16 C 2.486403 1.556791 2.540363 2.874958 3.329496 17 H 3.440968 2.183880 3.289984 3.869134 4.255432 18 H 2.769431 2.176196 3.286575 3.287149 3.351213 19 O 2.980909 2.492767 3.483840 3.456597 3.513283 20 O 3.456086 3.483601 2.492648 2.980465 4.265920 21 C 3.262162 3.329819 3.330040 3.262309 3.794349 22 H 4.331560 4.326260 4.326391 4.331659 4.779302 23 H 2.915163 3.451808 3.452255 2.915467 3.211363 6 7 8 9 10 6 H 0.000000 7 C 3.888155 0.000000 8 H 4.917470 1.095989 0.000000 9 C 3.338254 1.551461 2.210299 0.000000 10 H 4.254422 2.210283 2.374658 1.095992 0.000000 11 H 2.499103 3.484532 4.191112 2.176263 2.496171 12 H 4.297641 2.176254 2.496187 3.484525 4.191308 13 C 3.329531 2.926211 3.313242 2.479515 2.698741 14 H 4.255480 3.299271 3.397080 2.693965 2.447261 15 H 3.351265 3.932970 4.374984 3.439925 3.684929 16 C 3.882289 2.479460 2.698422 2.926340 3.313697 17 H 4.909018 2.693901 2.446898 3.299505 3.397696 18 H 4.151059 3.439912 3.684685 3.933057 4.375415 19 O 4.266506 1.427510 2.040229 2.363784 3.097556 20 O 3.512754 2.363816 3.097881 1.427532 2.040287 21 C 3.794559 2.304339 3.105455 2.304386 3.105321 22 H 4.779439 3.162960 3.744306 3.162941 3.744031 23 H 3.211855 2.887867 3.854371 2.888017 3.854416 11 12 13 14 15 11 H 0.000000 12 H 4.773460 0.000000 13 C 2.200643 3.503423 0.000000 14 H 2.531063 4.191732 1.097238 0.000000 15 H 2.508495 4.180774 1.093494 1.758882 0.000000 16 C 3.503415 2.200668 1.556745 2.201134 2.200837 17 H 4.191778 2.531048 2.201127 2.338884 2.928194 18 H 4.180693 2.508606 2.200831 2.928222 2.343312 19 O 4.311581 2.768885 4.234682 4.658235 5.179952 20 O 2.768917 4.311287 3.790850 4.043422 4.633493 21 C 3.870428 3.870020 4.518068 4.952551 5.370249 22 H 4.752296 4.752012 5.520186 5.847637 6.404547 23 H 3.967438 3.966670 4.731222 5.358760 5.423026 16 17 18 19 20 16 C 0.000000 17 H 1.097236 0.000000 18 H 1.093496 1.758883 0.000000 19 O 3.790857 4.043266 4.633587 0.000000 20 O 4.234650 4.658413 5.179811 2.287995 0.000000 21 C 4.517990 4.952487 5.370133 1.413982 1.413992 22 H 5.520149 5.847630 6.404483 2.048058 2.048093 23 H 4.731031 5.358545 5.422752 2.072612 2.072583 21 22 23 21 C 0.000000 22 H 1.095377 0.000000 23 H 1.098249 1.798944 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 -0.629759 0.668677 1.480882 2 6 0 -0.728821 1.294278 0.107543 3 6 0 -0.729013 -1.294328 0.106797 4 6 0 -0.629892 -0.669526 1.480501 5 1 0 -0.566233 1.279756 2.377881 6 1 0 -0.566447 -1.281123 2.377150 7 6 0 0.438988 0.775855 -0.765411 8 1 0 0.345435 1.187656 -1.776776 9 6 0 0.438973 -0.775606 -0.765702 10 1 0 0.345736 -1.187002 -1.777265 11 1 0 -0.709537 -2.386766 0.140503 12 1 0 -0.709109 2.386693 0.141867 13 6 0 -2.032764 -0.778096 -0.569484 14 1 0 -2.094505 -1.168835 -1.592930 15 1 0 -2.897526 -1.171513 -0.028061 16 6 0 -2.032677 0.778649 -0.568979 17 1 0 -2.094425 1.170050 -1.592170 18 1 0 -2.897381 1.171799 -0.027265 19 8 0 1.729318 1.144004 -0.278277 20 8 0 1.729128 -1.143991 -0.278215 21 6 0 2.333597 -0.000022 0.292157 22 1 0 3.398653 -0.000092 0.036216 23 1 0 2.205984 -0.000015 1.382967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388091 1.1641802 1.0614314 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 675.1291350467 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: "H:\Computation TS\Excercie_2\chloe_hahah.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000093 -0.000114 -0.000012 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.585670469 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 -0.000155788 0.001023492 -0.000225009 2 6 -0.000279796 -0.000619309 0.000752580 3 6 -0.000291555 0.000620131 0.000755284 4 6 -0.000153169 -0.001024564 -0.000227417 5 1 0.000027261 -0.000408738 -0.000180786 6 1 0.000026107 0.000408131 -0.000180174 7 6 0.001289701 0.001196472 0.000412537 8 1 0.000100837 0.000150321 -0.000570429 9 6 0.001295789 -0.001197909 0.000417334 10 1 0.000098085 -0.000152645 -0.000568627 11 1 0.000010075 -0.000482208 0.000035981 12 1 0.000006227 0.000482159 0.000035601 13 6 0.000024441 0.000311833 -0.000027339 14 1 -0.000016224 0.000057247 -0.000163829 15 1 -0.000459438 0.000083033 0.000173980 16 6 0.000019804 -0.000313454 -0.000029193 17 1 -0.000017165 -0.000056609 -0.000164892 18 1 -0.000455995 -0.000082070 0.000175066 19 8 -0.001062113 -0.000983558 -0.000138609 20 8 -0.001062767 0.000989209 -0.000150297 21 6 0.000242853 -0.000002430 -0.000771751 22 1 0.000702208 -0.000000053 -0.000118953 23 1 0.000110623 0.000001518 0.000758942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001295789 RMS 0.000527494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835830 RMS 0.000254297 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= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 8.4853D-01 2.5766D-01 Trust test= 1.06D+00 RLast= 8.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01269 0.01620 Eigenvalues --- 0.01843 0.01963 0.02915 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04842 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08303 Eigenvalues --- 0.08389 0.08822 0.09077 0.09864 0.10130 Eigenvalues --- 0.11743 0.12149 0.12375 0.14946 0.16000 Eigenvalues --- 0.16847 0.18518 0.20502 0.23419 0.24222 Eigenvalues --- 0.25538 0.25598 0.27289 0.27648 0.28068 Eigenvalues --- 0.30092 0.32569 0.32906 0.33023 0.33094 Eigenvalues --- 0.33183 0.33195 0.33357 0.33381 0.33843 Eigenvalues --- 0.34075 0.35486 0.35888 0.36215 0.36470 Eigenvalues --- 0.37848 0.39047 0.51519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20663964D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07371 -0.07371 Iteration 1 RMS(Cart)= 0.00575616 RMS(Int)= 0.00002414 Iteration 2 RMS(Cart)= 0.00002860 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85796 -0.00049 -0.00015 -0.00168 -0.00183 2.85612 R2 2.52884 0.00034 0.00032 0.00049 0.00081 2.52965 R3 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R4 2.92425 0.00083 -0.00007 0.00325 0.00318 2.92742 R5 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R6 2.94191 0.00045 -0.00002 0.00166 0.00165 2.94355 R7 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R8 2.92421 0.00084 -0.00007 0.00327 0.00320 2.92741 R9 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R10 2.94192 0.00045 -0.00002 0.00165 0.00163 2.94355 R11 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05372 R12 2.07112 0.00057 0.00008 0.00160 0.00167 2.07279 R13 2.93184 0.00064 0.00019 0.00272 0.00290 2.93474 R14 2.69760 -0.00072 -0.00116 -0.00203 -0.00319 2.69441 R15 2.07113 0.00057 0.00008 0.00160 0.00167 2.07280 R16 2.69765 -0.00073 -0.00116 -0.00205 -0.00321 2.69443 R17 2.07348 0.00013 -0.00008 0.00033 0.00025 2.07372 R18 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R19 2.94182 -0.00027 0.00037 -0.00131 -0.00094 2.94088 R20 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R21 2.06641 0.00042 -0.00022 0.00114 0.00092 2.06733 R22 2.67204 -0.00006 -0.00111 -0.00044 -0.00155 2.67049 R23 2.67206 -0.00006 -0.00111 -0.00044 -0.00155 2.67051 R24 2.06996 0.00071 0.00036 0.00207 0.00242 2.07239 R25 2.07539 0.00074 0.00053 0.00218 0.00271 2.07810 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.11826 0.00021 0.00081 0.00180 0.00262 2.12087 A3 2.16795 -0.00028 -0.00094 -0.00190 -0.00284 2.16511 A4 1.90102 0.00010 -0.00010 0.00041 0.00032 1.90134 A5 1.96459 0.00001 0.00023 -0.00036 -0.00013 1.96446 A6 1.88858 -0.00017 0.00018 -0.00058 -0.00040 1.88818 A7 1.91655 -0.00010 0.00015 -0.00032 -0.00017 1.91637 A8 1.85037 0.00011 -0.00049 0.00117 0.00067 1.85104 A9 1.93879 0.00006 -0.00001 -0.00022 -0.00023 1.93856 A10 1.90095 0.00010 -0.00009 0.00043 0.00034 1.90128 A11 1.96459 0.00001 0.00023 -0.00037 -0.00014 1.96445 A12 1.88859 -0.00017 0.00018 -0.00057 -0.00039 1.88820 A13 1.91659 -0.00010 0.00014 -0.00034 -0.00021 1.91638 A14 1.85044 0.00011 -0.00050 0.00114 0.00064 1.85108 A15 1.93875 0.00006 0.00000 -0.00018 -0.00018 1.93856 A16 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A17 2.16795 -0.00028 -0.00094 -0.00190 -0.00284 2.16511 A18 2.11826 0.00021 0.00081 0.00180 0.00261 2.12087 A19 1.90739 0.00001 -0.00051 0.00032 -0.00020 1.90719 A20 1.91253 -0.00016 0.00013 -0.00097 -0.00083 1.91169 A21 1.98585 0.00044 0.00002 0.00317 0.00320 1.98905 A22 1.95580 0.00007 -0.00054 -0.00084 -0.00138 1.95442 A23 1.87041 -0.00010 0.00110 -0.00093 0.00017 1.87058 A24 1.83172 -0.00025 -0.00017 -0.00079 -0.00097 1.83074 A25 1.91253 -0.00016 0.00014 -0.00096 -0.00082 1.91171 A26 1.90749 0.00001 -0.00052 0.00028 -0.00024 1.90724 A27 1.98571 0.00044 0.00002 0.00322 0.00324 1.98895 A28 1.95577 0.00007 -0.00055 -0.00083 -0.00137 1.95440 A29 1.83173 -0.00026 -0.00017 -0.00080 -0.00098 1.83075 A30 1.87046 -0.00010 0.00110 -0.00094 0.00016 1.87062 A31 1.91158 0.00001 -0.00029 0.00044 0.00015 1.91174 A32 1.90487 0.00016 -0.00024 0.00210 0.00185 1.90672 A33 1.90859 0.00005 0.00009 -0.00004 0.00005 1.90865 A34 1.86420 0.00004 0.00043 0.00049 0.00092 1.86512 A35 1.93523 -0.00003 -0.00009 -0.00095 -0.00103 1.93419 A36 1.93870 -0.00022 0.00009 -0.00195 -0.00187 1.93684 A37 1.90858 0.00005 0.00010 -0.00003 0.00007 1.90865 A38 1.91157 0.00001 -0.00028 0.00045 0.00017 1.91174 A39 1.90491 0.00016 -0.00025 0.00205 0.00180 1.90671 A40 1.93522 -0.00003 -0.00008 -0.00094 -0.00102 1.93420 A41 1.93869 -0.00022 0.00008 -0.00195 -0.00186 1.93683 A42 1.86420 0.00004 0.00043 0.00049 0.00092 1.86512 A43 1.89157 0.00062 0.00014 0.00439 0.00450 1.89607 A44 1.89159 0.00062 0.00014 0.00439 0.00450 1.89609 A45 1.88510 -0.00062 0.00031 -0.00112 -0.00085 1.88425 A46 1.89792 0.00027 0.00065 0.00133 0.00198 1.89990 A47 1.92947 0.00011 0.00039 0.00007 0.00047 1.92993 A48 1.89796 0.00027 0.00065 0.00133 0.00198 1.89994 A49 1.92941 0.00011 0.00039 0.00009 0.00049 1.92990 A50 1.92309 -0.00013 -0.00231 -0.00163 -0.00394 1.91915 D1 -0.99481 -0.00008 0.00019 -0.00086 -0.00067 -0.99548 D2 -3.12465 -0.00003 -0.00008 -0.00051 -0.00059 -3.12523 D3 1.00925 0.00001 -0.00035 0.00042 0.00008 1.00932 D4 2.14813 -0.00007 0.00014 -0.00221 -0.00208 2.14605 D5 0.01829 -0.00003 -0.00014 -0.00186 -0.00200 0.01630 D6 -2.13100 0.00002 -0.00040 -0.00093 -0.00133 -2.13233 D7 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D8 -3.14024 0.00001 -0.00006 -0.00137 -0.00143 3.14151 D9 3.14025 -0.00001 0.00006 0.00137 0.00143 -3.14151 D10 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 D11 3.09416 -0.00007 -0.00111 -0.00117 -0.00228 3.09189 D12 0.94487 -0.00005 -0.00018 0.00029 0.00011 0.94498 D13 -1.09935 0.00010 -0.00007 -0.00004 -0.00010 -1.09945 D14 -1.03035 -0.00005 -0.00079 -0.00155 -0.00234 -1.03269 D15 3.10354 -0.00004 0.00014 -0.00009 0.00005 3.10359 D16 1.05932 0.00012 0.00026 -0.00043 -0.00016 1.05916 D17 1.06547 0.00003 -0.00101 -0.00130 -0.00231 1.06316 D18 -1.08382 0.00004 -0.00008 0.00016 0.00007 -1.08375 D19 -3.12805 0.00019 0.00003 -0.00018 -0.00014 -3.12818 D20 -0.95605 0.00001 0.00034 -0.00027 0.00007 -0.95598 D21 -3.07999 0.00001 0.00056 0.00062 0.00119 -3.07880 D22 1.16797 -0.00012 0.00035 -0.00140 -0.00105 1.16692 D23 1.08102 0.00010 0.00006 0.00052 0.00059 1.08161 D24 -1.04291 0.00010 0.00028 0.00142 0.00170 -1.04121 D25 -3.07814 -0.00004 0.00007 -0.00060 -0.00053 -3.07867 D26 -3.12090 0.00008 -0.00007 0.00072 0.00066 -3.12024 D27 1.03835 0.00008 0.00016 0.00162 0.00177 1.04012 D28 -0.99688 -0.00006 -0.00006 -0.00040 -0.00046 -0.99734 D29 0.99483 0.00008 -0.00020 0.00087 0.00066 0.99549 D30 -2.14803 0.00007 -0.00014 0.00217 0.00202 -2.14600 D31 3.12467 0.00003 0.00006 0.00049 0.00055 3.12522 D32 -0.01819 0.00002 0.00012 0.00179 0.00191 -0.01628 D33 -1.00928 -0.00001 0.00034 -0.00039 -0.00005 -1.00933 D34 2.13105 -0.00002 0.00040 0.00091 0.00131 2.13236 D35 -0.94518 0.00005 0.00020 -0.00019 0.00001 -0.94517 D36 -3.09450 0.00006 0.00113 0.00128 0.00241 -3.09209 D37 1.09897 -0.00010 0.00009 0.00017 0.00025 1.09922 D38 -3.10383 0.00004 -0.00011 0.00021 0.00009 -3.10373 D39 1.03003 0.00005 0.00082 0.00168 0.00249 1.03253 D40 -1.05967 -0.00012 -0.00023 0.00056 0.00033 -1.05934 D41 1.08352 -0.00004 0.00010 -0.00005 0.00005 1.08358 D42 -1.06580 -0.00003 0.00104 0.00142 0.00245 -1.06335 D43 3.12768 -0.00020 -0.00001 0.00031 0.00029 3.12797 D44 3.07991 -0.00001 -0.00057 -0.00062 -0.00119 3.07872 D45 -1.16807 0.00012 -0.00036 0.00141 0.00105 -1.16701 D46 0.95595 -0.00001 -0.00035 0.00030 -0.00005 0.95590 D47 1.04287 -0.00010 -0.00029 -0.00142 -0.00172 1.04115 D48 3.07809 0.00004 -0.00008 0.00061 0.00053 3.07861 D49 -1.08108 -0.00010 -0.00007 -0.00051 -0.00057 -1.08166 D50 -1.03846 -0.00008 -0.00016 -0.00160 -0.00176 -1.04021 D51 0.99675 0.00006 0.00006 0.00043 0.00049 0.99725 D52 3.12077 -0.00008 0.00007 -0.00068 -0.00061 3.12016 D53 0.00021 0.00000 -0.00001 -0.00007 -0.00009 0.00013 D54 2.12073 -0.00005 -0.00094 -0.00093 -0.00187 2.11886 D55 -2.13843 -0.00028 -0.00001 -0.00292 -0.00293 -2.14135 D56 -2.12020 0.00005 0.00091 0.00075 0.00166 -2.11854 D57 0.00032 0.00000 -0.00002 -0.00011 -0.00013 0.00019 D58 2.02435 -0.00023 0.00092 -0.00210 -0.00118 2.02316 D59 2.13901 0.00028 -0.00002 0.00272 0.00270 2.14171 D60 -2.02365 0.00023 -0.00095 0.00186 0.00091 -2.02274 D61 0.00038 0.00000 -0.00001 -0.00013 -0.00014 0.00023 D62 1.84943 -0.00004 0.00040 0.00755 0.00796 1.85738 D63 -2.32327 0.00017 0.00053 0.00929 0.00983 -2.31344 D64 -0.24116 0.00007 0.00034 0.00748 0.00783 -0.23333 D65 -1.84998 0.00005 -0.00038 -0.00737 -0.00776 -1.85774 D66 0.24054 -0.00007 -0.00032 -0.00727 -0.00760 0.23294 D67 2.32266 -0.00017 -0.00050 -0.00908 -0.00960 2.31306 D68 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00006 D69 2.10969 0.00002 -0.00034 -0.00007 -0.00041 2.10927 D70 -2.10345 -0.00009 0.00020 -0.00132 -0.00112 -2.10457 D71 -2.10957 -0.00002 0.00035 0.00006 0.00042 -2.10915 D72 0.00005 0.00000 0.00001 0.00001 0.00002 0.00007 D73 2.07010 -0.00011 0.00055 -0.00124 -0.00069 2.06941 D74 2.10356 0.00009 -0.00019 0.00133 0.00114 2.10470 D75 -2.07001 0.00011 -0.00053 0.00127 0.00074 -2.06927 D76 0.00004 0.00000 0.00001 0.00003 0.00004 0.00007 D77 0.40305 -0.00028 -0.00046 -0.01309 -0.01355 0.38951 D78 2.45989 -0.00016 0.00083 -0.01140 -0.01058 2.44932 D79 -1.70992 -0.00009 -0.00137 -0.01253 -0.01389 -1.72381 D80 -0.40279 0.00028 0.00045 0.01300 0.01345 -0.38935 D81 -2.45961 0.00016 -0.00083 0.01132 0.01048 -2.44913 D82 1.71021 0.00008 0.00136 0.01242 0.01378 1.72399 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.045406 0.001800 NO RMS Displacement 0.005755 0.001200 NO Predicted change in Energy=-3.081284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628169 0.668584 1.488343 2 6 0 -0.731513 1.294423 0.116495 3 6 0 -0.731786 -1.294437 0.115147 4 6 0 -0.628324 -0.670047 1.487646 5 1 0 -0.560373 1.276645 2.386545 6 1 0 -0.560651 -1.279056 2.385214 7 6 0 0.435155 0.776824 -0.761440 8 1 0 0.336583 1.187836 -1.773609 9 6 0 0.435050 -0.776171 -0.762154 10 1 0 0.336618 -1.186221 -1.774729 11 1 0 -0.712730 -2.387529 0.148996 12 1 0 -0.712224 2.387476 0.151470 13 6 0 -2.038588 -0.777644 -0.556789 14 1 0 -2.103531 -1.167136 -1.580651 15 1 0 -2.903091 -1.169423 -0.012779 16 6 0 -2.038447 0.778603 -0.555935 17 1 0 -2.103388 1.169233 -1.579362 18 1 0 -2.902842 1.169934 -0.011430 19 8 0 1.727157 1.142996 -0.282266 20 8 0 1.726902 -1.142967 -0.283012 21 6 0 2.342634 -0.000231 0.275632 22 1 0 3.404574 -0.000234 0.001871 23 1 0 2.237170 -0.000595 1.370247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511396 0.000000 3 C 2.397886 2.588860 0.000000 4 C 1.338632 2.397883 1.511397 0.000000 5 H 1.086785 2.276561 3.434981 2.145285 0.000000 6 H 2.145283 3.434978 2.276561 1.086784 2.555701 7 C 2.490762 1.549127 2.533826 2.877987 3.339267 8 H 3.441032 2.173634 3.297042 3.875379 4.256677 9 C 2.877931 2.533822 1.549116 2.490708 3.888344 10 H 3.875404 3.297155 2.173666 3.441023 4.917977 11 H 3.337787 3.682143 1.093782 2.179186 4.296045 12 H 2.179193 1.093782 3.682144 3.337792 2.500513 13 C 2.874617 2.540712 1.557660 2.485988 3.881809 14 H 3.868499 3.289682 2.184862 3.440608 4.908365 15 H 3.287385 3.286791 2.178660 2.770418 4.150702 16 C 2.485972 1.557662 2.540711 2.874589 3.330306 17 H 3.440601 2.184868 3.289730 3.868502 4.256860 18 H 2.770344 2.178653 3.286735 3.287277 3.353928 19 O 2.984574 2.495396 3.485027 3.459480 3.517557 20 O 3.459158 3.484865 2.495320 2.984287 4.267632 21 C 3.277751 3.339436 3.339578 3.277838 3.809700 22 H 4.349705 4.335492 4.335582 4.349764 4.799780 23 H 2.944812 3.473045 3.473327 2.944996 3.238896 6 7 8 9 10 6 H 0.000000 7 C 3.888406 0.000000 8 H 4.917967 1.096875 0.000000 9 C 3.339197 1.552995 2.211348 0.000000 10 H 4.256623 2.211337 2.374058 1.096877 0.000000 11 H 2.500502 3.487071 4.192935 2.178088 2.498997 12 H 4.296050 2.178091 2.499012 3.487063 4.193044 13 C 3.330330 2.928764 3.314393 2.482149 2.700355 14 H 4.256888 3.300760 3.396657 2.695772 2.447929 15 H 3.354014 3.936020 4.376377 3.443747 3.687880 16 C 3.881778 2.482125 2.700180 2.928829 3.314653 17 H 4.908363 2.695772 2.447762 3.300924 3.397052 18 H 4.150580 3.443729 3.687746 3.936043 4.376618 19 O 4.268003 1.425819 2.039562 2.362844 3.096175 20 O 3.517222 2.362859 3.096371 1.425832 2.039603 21 C 3.809829 2.306037 3.104051 2.306069 3.103974 22 H 4.799867 3.162896 3.738504 3.162892 3.738346 23 H 3.239201 2.897538 3.861143 2.897634 3.861176 11 12 13 14 15 11 H 0.000000 12 H 4.775005 0.000000 13 C 2.201763 3.504120 0.000000 14 H 2.532858 4.191806 1.097367 0.000000 15 H 2.511500 4.180718 1.093985 1.759979 0.000000 16 C 3.504118 2.201763 1.556247 2.200041 2.199417 17 H 4.191863 2.532831 2.200043 2.336369 2.926264 18 H 4.180654 2.511523 2.199411 2.926302 2.339357 19 O 4.313193 2.772623 4.236161 4.657970 5.182577 20 O 2.772610 4.313020 3.793064 4.044338 4.637948 21 C 3.879494 3.879268 4.526853 4.957402 5.382175 22 H 4.761619 4.761467 5.526707 5.848527 6.415127 23 H 3.986328 3.985878 4.753880 5.376830 5.449880 16 17 18 19 20 16 C 0.000000 17 H 1.097366 0.000000 18 H 1.093985 1.759982 0.000000 19 O 3.793080 4.044284 4.637992 0.000000 20 O 4.236128 4.658103 5.182451 2.285963 0.000000 21 C 4.526804 4.957395 5.382072 1.413163 1.413171 22 H 5.526683 5.848556 6.415058 2.049740 2.049776 23 H 4.753759 5.376722 5.449668 2.073333 2.073319 21 22 23 21 C 0.000000 22 H 1.096660 0.000000 23 H 1.099684 1.798690 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 0.669055 1.480580 2 6 0 -0.730912 1.294416 0.107857 3 6 0 -0.731046 -1.294444 0.107398 4 6 0 -0.636796 -0.669577 1.480343 5 1 0 -0.574956 1.277428 2.379006 6 1 0 -0.575097 -1.278273 2.378553 7 6 0 0.441627 0.776577 -0.762078 8 1 0 0.349806 1.187235 -1.775026 9 6 0 0.441605 -0.776418 -0.762258 10 1 0 0.349967 -1.186822 -1.775328 11 1 0 -0.712161 -2.387523 0.141750 12 1 0 -0.711913 2.387482 0.142583 13 6 0 -2.033351 -0.777951 -0.573440 14 1 0 -2.091426 -1.167798 -1.597580 15 1 0 -2.901453 -1.169588 -0.035089 16 6 0 -2.033294 0.778297 -0.573121 17 1 0 -2.091409 1.168571 -1.597094 18 1 0 -2.901330 1.169769 -0.034544 19 8 0 1.730378 1.142981 -0.274400 20 8 0 1.730242 -1.142982 -0.274361 21 6 0 2.342167 -0.000021 0.287994 22 1 0 3.405914 -0.000062 0.021342 23 1 0 2.229385 -0.000014 1.381879 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401101 1.1612088 1.0588892 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 674.8122379931 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: "H:\Computation TS\Excercie_2\chloe_hahah.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 0.000676 -0.000006 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=164757868. 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) = -500.585700998 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 0.000130322 0.000141577 -0.000073869 2 6 -0.000091514 0.000003349 0.000339573 3 6 -0.000094069 -0.000002401 0.000341566 4 6 0.000129314 -0.000141625 -0.000073393 5 1 -0.000002570 -0.000024447 -0.000076144 6 1 -0.000003139 0.000024452 -0.000076073 7 6 0.000245461 0.000267798 -0.000243570 8 1 0.000014526 0.000033116 -0.000067793 9 6 0.000251145 -0.000268221 -0.000240684 10 1 0.000013754 -0.000035012 -0.000066609 11 1 -0.000004835 -0.000090445 -0.000029468 12 1 -0.000005022 0.000090297 -0.000028742 13 6 0.000250606 0.000135725 -0.000058529 14 1 -0.000038006 -0.000046735 -0.000023959 15 1 -0.000018515 -0.000070175 0.000044413 16 6 0.000249129 -0.000135915 -0.000056845 17 1 -0.000038068 0.000046750 -0.000024186 18 1 -0.000018599 0.000070513 0.000044051 19 8 -0.000524314 0.000194243 0.000162651 20 8 -0.000522610 -0.000190745 0.000155634 21 6 0.000247589 -0.000001380 0.000263670 22 1 -0.000060206 -0.000001223 -0.000268831 23 1 -0.000110378 0.000000504 0.000057136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524314 RMS 0.000163612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385953 RMS 0.000087913 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= -3.05D-05 DEPred=-3.08D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 8.4853D-01 1.2524D-01 Trust test= 9.91D-01 RLast= 4.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01048 0.01165 0.01621 Eigenvalues --- 0.01839 0.01966 0.03037 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04832 0.04886 Eigenvalues --- 0.04944 0.05005 0.05548 0.06534 0.06855 Eigenvalues --- 0.07468 0.07565 0.07737 0.07813 0.08224 Eigenvalues --- 0.08376 0.08839 0.09666 0.10131 0.10208 Eigenvalues --- 0.11744 0.12147 0.12400 0.15075 0.16000 Eigenvalues --- 0.16865 0.18519 0.21735 0.23583 0.24231 Eigenvalues --- 0.25351 0.25539 0.27286 0.28070 0.28762 Eigenvalues --- 0.29828 0.32492 0.32906 0.33023 0.33091 Eigenvalues --- 0.33192 0.33196 0.33348 0.33381 0.33759 Eigenvalues --- 0.33928 0.34902 0.35907 0.36215 0.36244 Eigenvalues --- 0.37216 0.39074 0.51352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.97992467D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98509 0.03430 -0.01940 Iteration 1 RMS(Cart)= 0.00125687 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85612 -0.00012 -0.00001 -0.00063 -0.00065 2.85548 R2 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.92742 -0.00011 -0.00007 0.00025 0.00018 2.92761 R5 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R6 2.94355 -0.00011 -0.00003 -0.00025 -0.00028 2.94327 R7 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R8 2.92741 -0.00010 -0.00007 0.00026 0.00020 2.92760 R9 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R10 2.94355 -0.00011 -0.00003 -0.00026 -0.00029 2.94326 R11 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R12 2.07279 0.00007 -0.00001 0.00036 0.00036 2.07315 R13 2.93474 0.00025 0.00001 0.00177 0.00178 2.93652 R14 2.69441 -0.00038 -0.00026 -0.00111 -0.00137 2.69304 R15 2.07280 0.00007 -0.00001 0.00036 0.00036 2.07316 R16 2.69443 -0.00039 -0.00026 -0.00113 -0.00138 2.69305 R17 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R18 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R19 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R20 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R21 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R22 2.67049 0.00021 -0.00027 0.00042 0.00015 2.67065 R23 2.67051 0.00021 -0.00027 0.00042 0.00015 2.67065 R24 2.07239 0.00001 0.00006 0.00024 0.00030 2.07269 R25 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A2 2.12087 -0.00004 0.00017 0.00003 0.00021 2.12108 A3 2.16511 0.00001 -0.00021 -0.00023 -0.00043 2.16468 A4 1.90134 -0.00006 -0.00003 -0.00083 -0.00086 1.90047 A5 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A6 1.88818 0.00005 0.00005 0.00070 0.00075 1.88893 A7 1.91637 0.00002 0.00004 -0.00010 -0.00005 1.91632 A8 1.85104 -0.00005 -0.00014 -0.00005 -0.00019 1.85085 A9 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A10 1.90128 -0.00006 -0.00003 -0.00082 -0.00085 1.90044 A11 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A12 1.88820 0.00005 0.00005 0.00070 0.00075 1.88895 A13 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A14 1.85108 -0.00005 -0.00014 -0.00007 -0.00021 1.85087 A15 1.93856 0.00003 0.00000 -0.00002 -0.00001 1.93855 A16 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A17 2.16511 0.00001 -0.00021 -0.00023 -0.00043 2.16468 A18 2.12087 -0.00004 0.00017 0.00003 0.00021 2.12108 A19 1.90719 0.00009 -0.00013 0.00093 0.00080 1.90799 A20 1.91169 0.00000 0.00005 -0.00023 -0.00018 1.91151 A21 1.98905 -0.00024 -0.00004 -0.00205 -0.00210 1.98695 A22 1.95442 -0.00002 -0.00012 0.00061 0.00049 1.95490 A23 1.87058 0.00008 0.00029 0.00066 0.00094 1.87153 A24 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A25 1.91171 0.00000 0.00005 -0.00023 -0.00019 1.91152 A26 1.90724 0.00009 -0.00013 0.00091 0.00078 1.90802 A27 1.98895 -0.00023 -0.00004 -0.00202 -0.00206 1.98689 A28 1.95440 -0.00002 -0.00012 0.00062 0.00049 1.95489 A29 1.83075 0.00008 -0.00003 0.00006 0.00003 1.83078 A30 1.87062 0.00008 0.00029 0.00064 0.00093 1.87155 A31 1.91174 0.00000 -0.00008 0.00023 0.00016 1.91189 A32 1.90672 -0.00006 -0.00009 -0.00030 -0.00039 1.90633 A33 1.90865 0.00003 0.00002 0.00021 0.00024 1.90888 A34 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A35 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A36 1.93684 0.00000 0.00005 -0.00011 -0.00006 1.93678 A37 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A38 1.91174 0.00000 -0.00008 0.00023 0.00016 1.91190 A39 1.90671 -0.00006 -0.00009 -0.00030 -0.00040 1.90631 A40 1.93420 0.00003 -0.00001 0.00021 0.00020 1.93440 A41 1.93683 0.00000 0.00005 -0.00010 -0.00005 1.93677 A42 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A43 1.89607 -0.00012 -0.00003 0.00093 0.00090 1.89697 A44 1.89609 -0.00012 -0.00003 0.00093 0.00089 1.89698 A45 1.88425 0.00009 0.00009 0.00053 0.00061 1.88486 A46 1.89990 -0.00009 0.00014 -0.00085 -0.00071 1.89919 A47 1.92993 -0.00005 0.00010 -0.00014 -0.00004 1.92989 A48 1.89994 -0.00009 0.00014 -0.00087 -0.00073 1.89921 A49 1.92990 -0.00005 0.00010 -0.00013 -0.00003 1.92987 A50 1.91915 0.00019 -0.00055 0.00142 0.00087 1.92001 D1 -0.99548 -0.00003 0.00006 -0.00080 -0.00074 -0.99622 D2 -3.12523 -0.00002 -0.00001 -0.00027 -0.00029 -3.12552 D3 1.00932 -0.00010 -0.00009 -0.00093 -0.00102 1.00830 D4 2.14605 0.00000 0.00007 -0.00079 -0.00072 2.14533 D5 0.01630 0.00002 -0.00001 -0.00026 -0.00027 0.01603 D6 -2.13233 -0.00006 -0.00009 -0.00091 -0.00100 -2.13333 D7 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D8 3.14151 0.00004 0.00001 0.00002 0.00003 3.14154 D9 -3.14151 -0.00004 -0.00001 -0.00001 -0.00002 -3.14153 D10 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D11 3.09189 0.00004 -0.00026 0.00172 0.00147 3.09335 D12 0.94498 0.00001 -0.00005 0.00051 0.00046 0.94544 D13 -1.09945 0.00005 -0.00002 0.00188 0.00186 -1.09759 D14 -1.03269 0.00003 -0.00017 0.00145 0.00128 -1.03141 D15 3.10359 0.00000 0.00004 0.00023 0.00027 3.10386 D16 1.05916 0.00004 0.00007 0.00160 0.00167 1.06083 D17 1.06316 0.00004 -0.00023 0.00134 0.00111 1.06427 D18 -1.08375 0.00001 -0.00002 0.00013 0.00011 -1.08364 D19 -3.12818 0.00005 0.00001 0.00150 0.00151 -3.12668 D20 -0.95598 0.00009 0.00009 0.00085 0.00094 -0.95504 D21 -3.07880 0.00003 0.00013 0.00031 0.00044 -3.07837 D22 1.16692 0.00008 0.00011 0.00066 0.00077 1.16769 D23 1.08161 0.00002 0.00001 0.00020 0.00020 1.08182 D24 -1.04121 -0.00004 0.00005 -0.00035 -0.00030 -1.04151 D25 -3.07867 0.00000 0.00003 0.00001 0.00004 -3.07864 D26 -3.12024 0.00002 -0.00003 0.00004 0.00001 -3.12023 D27 1.04012 -0.00004 0.00001 -0.00050 -0.00049 1.03964 D28 -0.99734 0.00000 -0.00001 -0.00014 -0.00015 -0.99749 D29 0.99549 0.00003 -0.00006 0.00079 0.00073 0.99622 D30 -2.14600 0.00000 -0.00007 0.00076 0.00070 -2.14531 D31 3.12522 0.00001 0.00001 0.00027 0.00027 3.12549 D32 -0.01628 -0.00002 0.00000 0.00024 0.00024 -0.01604 D33 -1.00933 0.00010 0.00009 0.00092 0.00102 -1.00832 D34 2.13236 0.00006 0.00009 0.00090 0.00099 2.13334 D35 -0.94517 -0.00001 0.00005 -0.00045 -0.00039 -0.94556 D36 -3.09209 -0.00004 0.00026 -0.00165 -0.00139 -3.09348 D37 1.09922 -0.00005 0.00002 -0.00179 -0.00177 1.09745 D38 -3.10373 0.00000 -0.00003 -0.00018 -0.00021 -3.10395 D39 1.03253 -0.00003 0.00018 -0.00139 -0.00121 1.03131 D40 -1.05934 -0.00004 -0.00006 -0.00153 -0.00159 -1.06094 D41 1.08358 -0.00001 0.00003 -0.00007 -0.00004 1.08354 D42 -1.06335 -0.00004 0.00024 -0.00127 -0.00104 -1.06439 D43 3.12797 -0.00005 -0.00001 -0.00141 -0.00142 3.12655 D44 3.07872 -0.00003 -0.00013 -0.00030 -0.00043 3.07829 D45 -1.16701 -0.00008 -0.00011 -0.00065 -0.00076 -1.16777 D46 0.95590 -0.00009 -0.00009 -0.00084 -0.00093 0.95497 D47 1.04115 0.00004 -0.00005 0.00035 0.00029 1.04145 D48 3.07861 0.00000 -0.00003 -0.00001 -0.00004 3.07858 D49 -1.08166 -0.00002 -0.00001 -0.00020 -0.00021 -1.08187 D50 -1.04021 0.00004 -0.00002 0.00052 0.00050 -1.03971 D51 0.99725 0.00000 0.00001 0.00017 0.00017 0.99742 D52 3.12016 -0.00002 0.00003 -0.00002 0.00000 3.12016 D53 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00008 D54 2.11886 0.00010 -0.00022 0.00136 0.00114 2.12000 D55 -2.14135 0.00023 0.00004 0.00245 0.00250 -2.13886 D56 -2.11854 -0.00010 0.00022 -0.00147 -0.00125 -2.11980 D57 0.00019 0.00000 0.00000 -0.00007 -0.00007 0.00012 D58 2.02316 0.00013 0.00026 0.00103 0.00129 2.02445 D59 2.14171 -0.00023 -0.00005 -0.00258 -0.00263 2.13909 D60 -2.02274 -0.00013 -0.00026 -0.00118 -0.00145 -2.02418 D61 0.00023 0.00000 0.00000 -0.00009 -0.00009 0.00015 D62 1.85738 -0.00004 -0.00001 0.00196 0.00194 1.85933 D63 -2.31344 -0.00001 -0.00001 0.00231 0.00230 -2.31114 D64 -0.23333 0.00004 -0.00003 0.00335 0.00332 -0.23000 D65 -1.85774 0.00004 0.00002 -0.00183 -0.00182 -1.85955 D66 0.23294 -0.00004 0.00003 -0.00321 -0.00318 0.22976 D67 2.31306 0.00002 0.00001 -0.00216 -0.00215 2.31090 D68 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D69 2.10927 0.00004 -0.00008 0.00056 0.00047 2.10975 D70 -2.10457 0.00005 0.00007 0.00030 0.00037 -2.10420 D71 -2.10915 -0.00004 0.00009 -0.00057 -0.00048 -2.10963 D72 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00006 D73 2.06941 0.00001 0.00015 -0.00027 -0.00011 2.06930 D74 2.10470 -0.00005 -0.00007 -0.00031 -0.00038 2.10432 D75 -2.06927 -0.00001 -0.00015 0.00025 0.00010 -2.06917 D76 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00007 D77 0.38951 -0.00005 0.00008 -0.00555 -0.00547 0.38403 D78 2.44932 -0.00016 0.00037 -0.00676 -0.00639 2.44293 D79 -1.72381 -0.00001 -0.00015 -0.00565 -0.00580 -1.72961 D80 -0.38935 0.00005 -0.00008 0.00550 0.00541 -0.38393 D81 -2.44913 0.00016 -0.00038 0.00669 0.00632 -2.44281 D82 1.72399 0.00001 0.00015 0.00558 0.00573 1.72973 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005881 0.001800 NO RMS Displacement 0.001257 0.001200 NO Predicted change in Energy=-5.007639D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627256 0.668673 1.487669 2 6 0 -0.731963 1.294668 0.116374 3 6 0 -0.732213 -1.294665 0.115044 4 6 0 -0.627399 -0.670097 1.486982 5 1 0 -0.558561 1.276273 2.385948 6 1 0 -0.558826 -1.278633 2.384637 7 6 0 0.434946 0.777310 -0.761556 8 1 0 0.337709 1.188901 -1.773825 9 6 0 0.434835 -0.776627 -0.762293 10 1 0 0.337662 -1.187235 -1.774969 11 1 0 -0.713396 -2.387936 0.148788 12 1 0 -0.712944 2.387901 0.151232 13 6 0 -2.038586 -0.777594 -0.557160 14 1 0 -2.103714 -1.167329 -1.580986 15 1 0 -2.903165 -1.169361 -0.013003 16 6 0 -2.038457 0.778533 -0.556322 17 1 0 -2.103585 1.169383 -1.579722 18 1 0 -2.902934 1.169854 -0.011682 19 8 0 1.724990 1.143318 -0.279154 20 8 0 1.724762 -1.143285 -0.280047 21 6 0 2.341810 -0.000259 0.276746 22 1 0 3.402830 -0.000241 -0.001196 23 1 0 2.239643 -0.000690 1.371945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511055 0.000000 3 C 2.397877 2.589334 0.000000 4 C 1.338770 2.397875 1.511055 0.000000 5 H 1.086647 2.276263 3.434660 2.145049 0.000000 6 H 2.145049 3.434658 2.276263 1.086647 2.554907 7 C 2.489797 1.549224 2.534515 2.877410 3.338084 8 H 3.440806 2.174451 3.298585 3.875587 4.256131 9 C 2.877370 2.534509 1.549220 2.489764 3.887500 10 H 3.875599 3.298654 2.174470 3.440799 4.917857 11 H 3.338095 3.682794 1.093953 2.179250 4.295962 12 H 2.179255 1.093954 3.682794 3.338098 2.500701 13 C 2.874868 2.540705 1.557508 2.486267 3.882104 14 H 3.868782 3.290009 2.184890 3.440810 4.908692 15 H 3.287878 3.286685 2.178332 2.770980 4.151296 16 C 2.486254 1.557512 2.540700 2.874840 3.330885 17 H 3.440806 2.184899 3.290050 3.868784 4.257355 18 H 2.770911 2.178323 3.286631 3.287777 3.355003 19 O 2.979935 2.493184 3.483820 3.455640 3.512129 20 O 3.455430 3.483713 2.493138 2.979758 4.263256 21 C 3.275540 3.339257 3.339350 3.275601 3.806629 22 H 4.348075 4.334411 4.334470 4.348118 4.797974 23 H 2.946278 3.476328 3.476507 2.946400 3.238639 6 7 8 9 10 6 H 0.000000 7 C 3.887546 0.000000 8 H 4.917856 1.097065 0.000000 9 C 3.338044 1.553937 2.212676 0.000000 10 H 4.256097 2.212669 2.376137 1.097066 0.000000 11 H 2.500693 3.488008 4.194643 2.178261 2.499449 12 H 4.295966 2.178265 2.499464 3.488002 4.194713 13 C 3.330900 2.928799 3.315744 2.481913 2.701374 14 H 4.257374 3.301193 3.398464 2.695762 2.449151 15 H 3.355077 3.936095 4.377803 3.443533 3.688876 16 C 3.882072 2.481903 2.701275 2.928843 3.315914 17 H 4.908687 2.695785 2.449076 3.301321 3.398744 18 H 4.151178 3.443522 3.688804 3.936103 4.377957 19 O 4.263501 1.425093 2.039772 2.363073 3.097357 20 O 3.511927 2.363083 3.097480 1.425100 2.039796 21 C 3.806723 2.306256 3.104088 2.306275 3.104038 22 H 4.798042 3.160865 3.735135 3.160860 3.735034 23 H 3.238845 2.900697 3.863722 2.900755 3.863740 11 12 13 14 15 11 H 0.000000 12 H 4.775838 0.000000 13 C 2.201748 3.504212 0.000000 14 H 2.532782 4.192193 1.097431 0.000000 15 H 2.511213 4.180688 1.094114 1.760028 0.000000 16 C 3.504210 2.201746 1.556127 2.200130 2.199364 17 H 4.192242 2.532760 2.200131 2.336712 2.926373 18 H 4.180634 2.511222 2.199363 2.926413 2.339215 19 O 4.312612 2.770874 4.234584 4.657556 5.180651 20 O 2.770861 4.312503 3.791215 4.043544 4.635699 21 C 3.879647 3.879508 4.526314 4.957409 5.381498 22 H 4.760977 4.760887 5.524706 5.846354 6.413467 23 H 3.989423 3.989145 4.756918 5.380111 5.452738 16 17 18 19 20 16 C 0.000000 17 H 1.097431 0.000000 18 H 1.094114 1.760031 0.000000 19 O 3.791230 4.043531 4.635723 0.000000 20 O 4.234564 4.657663 5.180560 2.286603 0.000000 21 C 4.526286 4.957426 5.381421 1.413244 1.413250 22 H 5.524695 5.846398 6.413414 2.049422 2.049444 23 H 4.756842 5.380060 5.452587 2.073583 2.073572 21 22 23 21 C 0.000000 22 H 1.096820 0.000000 23 H 1.099954 1.799588 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 -0.633683 0.669227 1.480186 2 6 0 -0.730857 1.294659 0.108079 3 6 0 -0.730947 -1.294675 0.107800 4 6 0 -0.633743 -0.669543 1.480042 5 1 0 -0.569981 1.277196 2.378584 6 1 0 -0.570088 -1.277711 2.378308 7 6 0 0.440908 0.777016 -0.763188 8 1 0 0.349235 1.188191 -1.776145 9 6 0 0.440894 -0.776921 -0.763293 10 1 0 0.349335 -1.187946 -1.776324 11 1 0 -0.712252 -2.387931 0.142091 12 1 0 -0.712096 2.387907 0.142599 13 6 0 -2.033622 -0.777956 -0.571813 14 1 0 -2.093075 -1.168111 -1.595824 15 1 0 -2.901167 -1.169555 -0.032276 16 6 0 -2.033589 0.778170 -0.571606 17 1 0 -2.093092 1.168602 -1.595509 18 1 0 -2.901082 1.169660 -0.031904 19 8 0 1.728250 1.143300 -0.273822 20 8 0 1.728162 -1.143304 -0.273788 21 6 0 2.342060 -0.000014 0.285937 22 1 0 3.404597 -0.000043 0.013854 23 1 0 2.233851 -0.000007 1.380556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400956 1.1622048 1.0594410 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 674.9024451644 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: "H:\Computation TS\Excercie_2\chloe_hahah.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 -0.000433 -0.000005 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.585707267 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 0.000024029 -0.000095710 0.000004182 2 6 -0.000077142 0.000026485 -0.000001196 3 6 -0.000076893 -0.000025801 0.000000111 4 6 0.000023638 0.000095509 0.000004570 5 1 0.000011933 0.000044486 -0.000011739 6 1 0.000011875 -0.000044433 -0.000011765 7 6 -0.000025336 -0.000052763 -0.000168226 8 1 0.000002288 -0.000043121 0.000021566 9 6 -0.000022560 0.000051738 -0.000166605 10 1 0.000001787 0.000042092 0.000022377 11 1 0.000004314 0.000022445 -0.000017323 12 1 0.000004738 -0.000022522 -0.000016953 13 6 0.000059052 0.000033807 0.000039697 14 1 -0.000010167 -0.000025450 0.000014100 15 1 0.000006927 -0.000022988 -0.000016176 16 6 0.000059322 -0.000033303 0.000040869 17 1 -0.000010010 0.000025488 0.000014038 18 1 0.000006500 0.000022964 -0.000016664 19 8 -0.000127998 0.000131969 0.000148712 20 8 -0.000127001 -0.000129829 0.000144365 21 6 0.000416158 -0.000001027 0.000185416 22 1 -0.000081874 -0.000000648 -0.000078310 23 1 -0.000073578 0.000000612 -0.000135046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416158 RMS 0.000083057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133630 RMS 0.000032497 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= -6.27D-06 DEPred=-5.01D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4600D-02 Trust test= 1.25D+00 RLast= 1.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00725 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05472 0.06535 0.06675 Eigenvalues --- 0.07457 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08480 0.08780 0.09214 0.10140 0.10354 Eigenvalues --- 0.11746 0.12151 0.12553 0.15301 0.16000 Eigenvalues --- 0.16852 0.18523 0.21826 0.23900 0.24229 Eigenvalues --- 0.25539 0.25942 0.27250 0.28071 0.28837 Eigenvalues --- 0.29998 0.32699 0.32906 0.33023 0.33086 Eigenvalues --- 0.33194 0.33201 0.33362 0.33381 0.33872 Eigenvalues --- 0.34492 0.35557 0.35919 0.36215 0.37126 Eigenvalues --- 0.39085 0.39425 0.52160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.36940651D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39513 -0.35509 -0.06340 0.02336 Iteration 1 RMS(Cart)= 0.00121110 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.92761 -0.00001 0.00022 -0.00003 0.00019 2.92780 R5 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R6 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R7 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R8 2.92760 -0.00001 0.00023 -0.00003 0.00020 2.92780 R9 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R10 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R11 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R12 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R13 2.93652 -0.00006 0.00076 -0.00056 0.00020 2.93672 R14 2.69304 0.00006 -0.00030 0.00003 -0.00027 2.69277 R15 2.07316 -0.00004 0.00018 -0.00016 0.00003 2.07318 R16 2.69305 0.00006 -0.00031 0.00003 -0.00028 2.69277 R17 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R18 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R19 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R20 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R21 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R22 2.67065 0.00013 0.00035 0.00009 0.00044 2.67108 R23 2.67065 0.00013 0.00035 0.00008 0.00043 2.67109 R24 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R25 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A3 2.16468 0.00004 0.00001 0.00015 0.00017 2.16484 A4 1.90047 -0.00003 -0.00030 -0.00032 -0.00062 1.89986 A5 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A6 1.88893 0.00001 0.00022 0.00015 0.00038 1.88931 A7 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A8 1.85085 0.00002 0.00011 0.00017 0.00028 1.85113 A9 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A10 1.90044 -0.00003 -0.00029 -0.00031 -0.00060 1.89984 A11 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A12 1.88895 0.00001 0.00022 0.00015 0.00037 1.88932 A13 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A14 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A15 1.93855 0.00000 -0.00001 -0.00003 -0.00004 1.93851 A16 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A17 2.16468 0.00004 0.00001 0.00015 0.00017 2.16484 A18 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A19 1.90799 0.00003 0.00047 0.00003 0.00051 1.90850 A20 1.91151 0.00000 -0.00015 0.00008 -0.00007 1.91144 A21 1.98695 -0.00007 -0.00071 -0.00048 -0.00119 1.98577 A22 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A23 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A24 1.83077 0.00003 0.00003 0.00016 0.00018 1.83096 A25 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A26 1.90802 0.00003 0.00046 0.00002 0.00049 1.90851 A27 1.98689 -0.00007 -0.00069 -0.00046 -0.00115 1.98574 A28 1.95489 -0.00002 0.00031 -0.00039 -0.00007 1.95482 A29 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A30 1.87155 0.00002 0.00003 0.00058 0.00061 1.87216 A31 1.91189 -0.00001 0.00016 -0.00026 -0.00010 1.91179 A32 1.90633 -0.00001 0.00000 -0.00008 -0.00009 1.90624 A33 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A34 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A35 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A36 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A37 1.90889 0.00000 0.00007 -0.00001 0.00006 1.90895 A38 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A39 1.90631 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A40 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A41 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A42 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A43 1.89697 0.00001 0.00049 0.00059 0.00107 1.89805 A44 1.89698 0.00001 0.00049 0.00059 0.00107 1.89805 A45 1.88486 -0.00005 0.00011 0.00010 0.00020 1.88506 A46 1.89919 0.00002 -0.00041 0.00049 0.00008 1.89927 A47 1.92989 -0.00004 -0.00012 -0.00061 -0.00073 1.92917 A48 1.89921 0.00002 -0.00041 0.00048 0.00006 1.89927 A49 1.92987 -0.00004 -0.00012 -0.00060 -0.00071 1.92916 A50 1.92001 0.00009 0.00092 0.00018 0.00109 1.92111 D1 -0.99622 -0.00002 -0.00038 -0.00018 -0.00056 -0.99678 D2 -3.12552 0.00000 -0.00011 0.00011 0.00000 -3.12552 D3 1.00830 -0.00001 -0.00029 -0.00006 -0.00035 1.00795 D4 2.14533 -0.00002 -0.00041 -0.00074 -0.00116 2.14417 D5 0.01603 0.00000 -0.00014 -0.00046 -0.00060 0.01543 D6 -2.13333 0.00000 -0.00032 -0.00063 -0.00095 -2.13428 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 3.14154 0.00000 -0.00003 -0.00058 -0.00061 3.14094 D9 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14093 D10 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D11 3.09335 0.00001 0.00084 -0.00016 0.00068 3.09403 D12 0.94544 0.00002 0.00024 0.00025 0.00049 0.94594 D13 -1.09759 0.00002 0.00075 0.00030 0.00105 -1.09654 D14 -1.03141 0.00000 0.00066 -0.00028 0.00038 -1.03103 D15 3.10386 0.00001 0.00006 0.00013 0.00020 3.10406 D16 1.06083 0.00000 0.00057 0.00018 0.00075 1.06158 D17 1.06427 0.00000 0.00067 -0.00027 0.00040 1.06466 D18 -1.08364 0.00001 0.00007 0.00014 0.00021 -1.08343 D19 -3.12668 0.00001 0.00058 0.00019 0.00077 -3.12591 D20 -0.95504 0.00001 0.00027 0.00004 0.00031 -0.95474 D21 -3.07837 0.00000 0.00004 0.00000 0.00004 -3.07833 D22 1.16769 0.00002 0.00015 0.00033 0.00048 1.16817 D23 1.08182 -0.00001 0.00008 -0.00017 -0.00008 1.08173 D24 -1.04151 -0.00002 -0.00014 -0.00021 -0.00035 -1.04185 D25 -3.07864 0.00000 -0.00003 0.00012 0.00009 -3.07854 D26 -3.12023 -0.00001 0.00005 -0.00022 -0.00017 -3.12040 D27 1.03964 -0.00002 -0.00017 -0.00026 -0.00043 1.03920 D28 -0.99749 0.00001 -0.00006 0.00007 0.00001 -0.99749 D29 0.99622 0.00002 0.00038 0.00018 0.00056 0.99678 D30 -2.14531 0.00002 0.00040 0.00074 0.00114 -2.14417 D31 3.12549 0.00000 0.00011 -0.00009 0.00002 3.12551 D32 -0.01604 0.00000 0.00014 0.00046 0.00060 -0.01544 D33 -1.00832 0.00001 0.00029 0.00007 0.00037 -1.00795 D34 2.13334 0.00000 0.00032 0.00063 0.00095 2.13429 D35 -0.94556 -0.00002 -0.00022 -0.00021 -0.00043 -0.94599 D36 -3.09348 -0.00001 -0.00081 0.00021 -0.00061 -3.09409 D37 1.09745 -0.00002 -0.00072 -0.00025 -0.00097 1.09648 D38 -3.10395 -0.00001 -0.00004 -0.00011 -0.00015 -3.10410 D39 1.03131 0.00000 -0.00064 0.00031 -0.00033 1.03099 D40 -1.06094 0.00000 -0.00054 -0.00014 -0.00069 -1.06163 D41 1.08354 -0.00001 -0.00005 -0.00011 -0.00015 1.08339 D42 -1.06439 0.00000 -0.00064 0.00031 -0.00033 -1.06471 D43 3.12655 -0.00001 -0.00055 -0.00014 -0.00069 3.12585 D44 3.07829 0.00000 -0.00004 0.00002 -0.00001 3.07827 D45 -1.16777 -0.00002 -0.00014 -0.00031 -0.00045 -1.16822 D46 0.95497 -0.00001 -0.00026 -0.00002 -0.00028 0.95469 D47 1.04145 0.00002 0.00014 0.00022 0.00036 1.04181 D48 3.07858 0.00000 0.00003 -0.00011 -0.00008 3.07850 D49 -1.08187 0.00001 -0.00008 0.00018 0.00010 -1.08177 D50 -1.03971 0.00002 0.00018 0.00028 0.00046 -1.03924 D51 0.99742 -0.00001 0.00007 -0.00005 0.00002 0.99744 D52 3.12016 0.00001 -0.00004 0.00024 0.00020 3.12036 D53 0.00008 0.00000 -0.00002 -0.00003 -0.00005 0.00004 D54 2.12000 0.00002 0.00067 -0.00021 0.00047 2.12047 D55 -2.13886 0.00006 0.00087 0.00039 0.00126 -2.13760 D56 -2.11980 -0.00002 -0.00072 0.00013 -0.00058 -2.12038 D57 0.00012 0.00000 -0.00003 -0.00004 -0.00007 0.00005 D58 2.02445 0.00004 0.00017 0.00055 0.00072 2.02517 D59 2.13909 -0.00006 -0.00092 -0.00046 -0.00139 2.13770 D60 -2.02418 -0.00004 -0.00023 -0.00064 -0.00088 -2.02506 D61 0.00015 0.00000 -0.00004 -0.00005 -0.00008 0.00006 D62 1.85933 0.00002 0.00096 0.00207 0.00303 1.86236 D63 -2.31114 0.00003 0.00113 0.00223 0.00336 -2.30778 D64 -0.23000 0.00003 0.00152 0.00214 0.00366 -0.22634 D65 -1.85955 -0.00002 -0.00091 -0.00200 -0.00291 -1.86246 D66 0.22976 -0.00003 -0.00146 -0.00206 -0.00353 0.22624 D67 2.31090 -0.00003 -0.00108 -0.00215 -0.00322 2.30768 D68 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D69 2.10975 0.00000 0.00028 -0.00023 0.00005 2.10979 D70 -2.10420 0.00000 0.00004 -0.00009 -0.00005 -2.10425 D71 -2.10963 0.00000 -0.00029 0.00020 -0.00009 -2.10972 D72 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D73 2.06930 0.00000 -0.00025 0.00012 -0.00012 2.06918 D74 2.10432 0.00000 -0.00004 0.00005 0.00001 2.10433 D75 -2.06917 0.00000 0.00024 -0.00016 0.00008 -2.06909 D76 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D77 0.38403 -0.00007 -0.00256 -0.00364 -0.00619 0.37784 D78 2.44293 -0.00007 -0.00321 -0.00275 -0.00596 2.43697 D79 -1.72961 0.00003 -0.00241 -0.00259 -0.00501 -1.73462 D80 -0.38393 0.00007 0.00253 0.00360 0.00614 -0.37779 D81 -2.44281 0.00007 0.00318 0.00271 0.00589 -2.43692 D82 1.72973 -0.00003 0.00239 0.00256 0.00494 1.73467 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008257 0.001800 NO RMS Displacement 0.001211 0.001200 NO Predicted change in Energy=-1.506282D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627612 0.668703 1.487463 2 6 0 -0.732700 1.294652 0.116290 3 6 0 -0.732924 -1.294634 0.114975 4 6 0 -0.627733 -0.670095 1.486783 5 1 0 -0.558135 1.276444 2.385556 6 1 0 -0.558367 -1.278760 2.384259 7 6 0 0.434832 0.777376 -0.761038 8 1 0 0.338736 1.188911 -1.773456 9 6 0 0.434717 -0.776668 -0.761799 10 1 0 0.338610 -1.187192 -1.774628 11 1 0 -0.714115 -2.387944 0.148514 12 1 0 -0.713708 2.387924 0.150936 13 6 0 -2.038951 -0.777551 -0.557458 14 1 0 -2.103892 -1.167549 -1.581214 15 1 0 -2.903658 -1.169486 -0.013543 16 6 0 -2.038829 0.778474 -0.556645 17 1 0 -2.103752 1.169554 -1.579988 18 1 0 -2.903451 1.169973 -0.012279 19 8 0 1.723752 1.143590 -0.276206 20 8 0 1.723552 -1.143552 -0.277246 21 6 0 2.342961 -0.000286 0.277003 22 1 0 3.402839 -0.000244 -0.005200 23 1 0 2.244013 -0.000782 1.372369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510950 0.000000 3 C 2.397812 2.589286 0.000000 4 C 1.338797 2.397811 1.510950 0.000000 5 H 1.086623 2.276044 3.434608 2.145146 0.000000 6 H 2.145146 3.434607 2.276043 1.086623 2.555204 7 C 2.489247 1.549325 2.534616 2.876963 3.337080 8 H 3.440645 2.174924 3.298882 3.875451 4.255517 9 C 2.876945 2.534613 1.549325 2.489233 3.886755 10 H 3.875456 3.298912 2.174932 3.440641 4.917396 11 H 3.338166 3.682783 1.093986 2.179319 4.296094 12 H 2.179320 1.093986 3.682783 3.338167 2.500623 13 C 2.874931 2.540522 1.557320 2.486364 3.882402 14 H 3.868849 3.290003 2.184665 3.440801 4.908944 15 H 3.288212 3.286623 2.178133 2.771318 4.152075 16 C 2.486355 1.557323 2.540519 2.874916 3.331212 17 H 3.440799 2.184672 3.290029 3.868854 4.257452 18 H 2.771270 2.178126 3.286589 3.288150 3.355809 19 O 2.977408 2.492193 3.483277 3.453558 3.508509 20 O 3.453467 3.483229 2.492176 2.977332 4.260633 21 C 3.276745 3.341015 3.341057 3.276772 3.806888 22 H 4.349720 4.335227 4.335254 4.349738 4.799475 23 H 2.950879 3.480905 3.480984 2.950932 3.241896 6 7 8 9 10 6 H 0.000000 7 C 3.886777 0.000000 8 H 4.917397 1.097081 0.000000 9 C 3.337064 1.554044 2.212727 0.000000 10 H 4.255502 2.212725 2.376103 1.097082 0.000000 11 H 2.500621 3.488067 4.194800 2.178232 2.499702 12 H 4.296095 2.178234 2.499711 3.488066 4.194833 13 C 3.331222 2.928966 3.316477 2.482093 2.702241 14 H 4.257463 3.301597 3.399454 2.696064 2.450227 15 H 3.355858 3.936310 4.378635 3.443681 3.689721 16 C 3.882383 2.482092 2.702204 2.928990 3.316556 17 H 4.908943 2.696089 2.450215 3.301672 3.399599 18 H 4.152001 3.443676 3.689699 3.936312 4.378705 19 O 4.260742 1.424952 2.040117 2.363218 3.097810 20 O 3.508425 2.363222 3.097861 1.424954 2.040127 21 C 3.806932 2.307215 3.104108 2.307223 3.104087 22 H 4.799507 3.159912 3.732230 3.159909 3.732186 23 H 3.241987 2.903462 3.865445 2.903486 3.865452 11 12 13 14 15 11 H 0.000000 12 H 4.775868 0.000000 13 C 2.201579 3.504043 0.000000 14 H 2.532351 4.192176 1.097448 0.000000 15 H 2.510976 4.180681 1.094155 1.759893 0.000000 16 C 3.504042 2.201579 1.556025 2.200222 2.199416 17 H 4.192207 2.532340 2.200224 2.337103 2.926552 18 H 4.180648 2.510979 2.199416 2.926578 2.339459 19 O 4.312228 2.769842 4.234125 4.657817 5.179984 20 O 2.769838 4.312180 3.790634 4.043542 4.634791 21 C 3.881125 3.881065 4.527871 4.958828 5.383164 22 H 4.761727 4.761689 5.524696 5.845554 6.413976 23 H 3.993355 3.993235 4.761448 5.384169 5.457576 16 17 18 19 20 16 C 0.000000 17 H 1.097448 0.000000 18 H 1.094155 1.759895 0.000000 19 O 3.790643 4.043552 4.634798 0.000000 20 O 4.234119 4.657881 5.179938 2.287142 0.000000 21 C 4.527861 4.958851 5.383124 1.413475 1.413477 22 H 5.524694 5.845591 6.413949 2.049666 2.049675 23 H 4.761415 5.384159 5.457500 2.073176 2.073171 21 22 23 21 C 0.000000 22 H 1.096804 0.000000 23 H 1.099826 1.800160 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 -0.632555 0.669335 1.479939 2 6 0 -0.731191 1.294640 0.107994 3 6 0 -0.731231 -1.294646 0.107881 4 6 0 -0.632581 -0.669463 1.479881 5 1 0 -0.567373 1.277498 2.378069 6 1 0 -0.567424 -1.277706 2.377959 7 6 0 0.440519 0.777040 -0.763554 8 1 0 0.349190 1.188098 -1.776607 9 6 0 0.440513 -0.777004 -0.763595 10 1 0 0.349233 -1.188005 -1.776676 11 1 0 -0.712506 -2.387939 0.142016 12 1 0 -0.712438 2.387929 0.142222 13 6 0 -2.034094 -0.777968 -0.570970 14 1 0 -2.094159 -1.168446 -1.594841 15 1 0 -2.901340 -1.169712 -0.030974 16 6 0 -2.034083 0.778057 -0.570879 17 1 0 -2.094186 1.168658 -1.594700 18 1 0 -2.901300 1.169748 -0.030796 19 8 0 1.727102 1.143570 -0.272794 20 8 0 1.727065 -1.143572 -0.272773 21 6 0 2.343764 -0.000005 0.283873 22 1 0 3.404966 -0.000019 0.006692 23 1 0 2.239629 0.000001 1.378758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404772 1.1623277 1.0593465 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 674.9088573011 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: "H:\Computation TS\Excercie_2\chloe_hahah.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000234 -0.000005 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.585709201 A.U. after 7 cycles NFock= 7 Conv=0.99D-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 0.000014873 -0.000121274 0.000036375 2 6 -0.000011833 0.000040895 -0.000100737 3 6 -0.000010434 -0.000040660 -0.000100609 4 6 0.000014011 0.000121284 0.000036556 5 1 0.000004073 0.000033482 0.000013887 6 1 0.000004202 -0.000033583 0.000013985 7 6 -0.000045232 -0.000167182 -0.000033588 8 1 -0.000001513 -0.000024957 0.000025618 9 6 -0.000044847 0.000166601 -0.000032641 10 1 -0.000001637 0.000024668 0.000025999 11 1 0.000002888 0.000042974 0.000003917 12 1 0.000003219 -0.000043068 0.000003898 13 6 -0.000019667 -0.000026083 0.000027747 14 1 -0.000003125 0.000002524 0.000007316 15 1 0.000014996 0.000007242 -0.000018865 16 6 -0.000018970 0.000026678 0.000028429 17 1 -0.000002919 -0.000002550 0.000007307 18 1 0.000014613 -0.000007352 -0.000019277 19 8 0.000064861 0.000092778 0.000071808 20 8 0.000065400 -0.000092115 0.000070022 21 6 -0.000025564 -0.000000454 -0.000002668 22 1 -0.000044419 -0.000000183 -0.000008034 23 1 0.000027023 0.000000335 -0.000056442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167182 RMS 0.000050313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110809 RMS 0.000021216 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= -1.93D-06 DEPred=-1.51D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.4853D-01 5.1273D-02 Trust test= 1.28D+00 RLast= 1.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 0.00626 0.01165 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05014 0.05514 0.06535 0.06882 Eigenvalues --- 0.07492 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08442 0.08791 0.09271 0.10145 0.10582 Eigenvalues --- 0.11747 0.12150 0.12700 0.15078 0.16000 Eigenvalues --- 0.16847 0.18526 0.21790 0.24094 0.24228 Eigenvalues --- 0.25539 0.25928 0.27387 0.28071 0.28676 Eigenvalues --- 0.30312 0.32830 0.32906 0.33023 0.33154 Eigenvalues --- 0.33194 0.33212 0.33380 0.33386 0.33898 Eigenvalues --- 0.34225 0.35735 0.35932 0.36215 0.37023 Eigenvalues --- 0.39097 0.39551 0.52343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.55799749D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35037 -0.40351 0.04037 0.01279 -0.00002 Iteration 1 RMS(Cart)= 0.00072085 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R2 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R5 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R7 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 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 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R12 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R13 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R14 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R15 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R16 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R17 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R18 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R19 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R20 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R21 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R22 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R23 2.67109 0.00000 0.00016 -0.00006 0.00011 2.67119 R24 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A3 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A4 1.89986 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A5 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A6 1.88931 0.00001 0.00010 0.00008 0.00018 1.88949 A7 1.91612 0.00000 -0.00006 0.00001 -0.00006 1.91607 A8 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A9 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A10 1.89984 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A11 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A12 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A13 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A14 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A15 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A16 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A17 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A18 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A19 1.90850 0.00000 0.00014 -0.00002 0.00012 1.90861 A20 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A21 1.98577 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A22 1.95482 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A23 1.87215 0.00000 0.00017 -0.00002 0.00014 1.87229 A24 1.83096 0.00003 0.00008 0.00019 0.00027 1.83122 A25 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A26 1.90851 0.00000 0.00013 -0.00002 0.00011 1.90862 A27 1.98574 -0.00002 -0.00033 -0.00009 -0.00042 1.98532 A28 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A29 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A30 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87229 A31 1.91179 0.00000 -0.00004 0.00006 0.00001 1.91180 A32 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A33 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A34 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A35 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A36 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A37 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A38 1.91180 0.00000 -0.00005 0.00005 0.00001 1.91181 A39 1.90623 0.00001 -0.00003 0.00012 0.00009 1.90631 A40 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A41 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A42 1.86468 0.00000 -0.00010 0.00001 -0.00010 1.86459 A43 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A44 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A45 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A46 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92917 0.00000 -0.00026 0.00016 -0.00009 1.92907 A48 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A49 1.92916 0.00000 -0.00025 0.00017 -0.00009 1.92907 A50 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 D1 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D2 -3.12552 0.00000 0.00002 0.00005 0.00007 -3.12545 D3 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D4 2.14417 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D5 0.01543 0.00000 -0.00017 0.00003 -0.00014 0.01529 D6 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14094 0.00000 -0.00020 -0.00002 -0.00022 3.14072 D9 -3.14093 0.00000 0.00019 0.00002 0.00021 -3.14071 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09403 0.00001 0.00019 0.00007 0.00026 3.09429 D12 0.94594 0.00002 0.00015 0.00016 0.00031 0.94625 D13 -1.09654 0.00000 0.00027 -0.00004 0.00023 -1.09631 D14 -1.03103 -0.00001 0.00010 -0.00015 -0.00006 -1.03109 D15 3.10406 0.00000 0.00005 -0.00006 0.00000 3.10405 D16 1.06158 -0.00002 0.00018 -0.00026 -0.00008 1.06149 D17 1.06466 -0.00001 0.00011 -0.00003 0.00008 1.06474 D18 -1.08343 0.00000 0.00007 0.00006 0.00013 -1.08330 D19 -3.12591 -0.00002 0.00019 -0.00014 0.00005 -3.12586 D20 -0.95474 -0.00001 0.00006 -0.00003 0.00002 -0.95472 D21 -3.07833 0.00000 -0.00002 0.00006 0.00004 -3.07829 D22 1.16817 0.00000 0.00014 -0.00004 0.00010 1.16827 D23 1.08173 -0.00002 -0.00005 -0.00010 -0.00014 1.08159 D24 -1.04185 -0.00001 -0.00013 0.00000 -0.00013 -1.04198 D25 -3.07854 -0.00001 0.00004 -0.00010 -0.00007 -3.07861 D26 -3.12040 -0.00001 -0.00007 0.00002 -0.00005 -3.12044 D27 1.03920 0.00000 -0.00015 0.00012 -0.00003 1.03917 D28 -0.99749 0.00000 0.00002 0.00001 0.00003 -0.99746 D29 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D30 -2.14417 0.00001 0.00034 0.00014 0.00047 -2.14369 D31 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D32 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D33 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D34 2.13429 -0.00001 0.00026 -0.00001 0.00025 2.13454 D35 -0.94599 -0.00002 -0.00013 -0.00015 -0.00028 -0.94627 D36 -3.09409 -0.00001 -0.00017 -0.00005 -0.00022 -3.09431 D37 1.09648 0.00000 -0.00025 0.00006 -0.00019 1.09629 D38 -3.10410 0.00000 -0.00004 0.00007 0.00003 -3.10407 D39 1.03099 0.00001 -0.00008 0.00017 0.00009 1.03108 D40 -1.06163 0.00002 -0.00016 0.00028 0.00012 -1.06151 D41 1.08339 0.00000 -0.00005 -0.00005 -0.00010 1.08328 D42 -1.06471 0.00001 -0.00009 0.00005 -0.00004 -1.06476 D43 3.12585 0.00002 -0.00017 0.00016 -0.00002 3.12584 D44 3.07827 0.00000 0.00003 -0.00004 -0.00001 3.07826 D45 -1.16822 0.00000 -0.00013 0.00006 -0.00007 -1.16829 D46 0.95469 0.00001 -0.00005 0.00005 0.00000 0.95470 D47 1.04181 0.00001 0.00013 0.00002 0.00015 1.04196 D48 3.07850 0.00001 -0.00003 0.00012 0.00009 3.07859 D49 -1.08177 0.00002 0.00005 0.00011 0.00016 -1.08161 D50 -1.03924 0.00000 0.00016 -0.00010 0.00005 -1.03919 D51 0.99744 0.00000 -0.00001 0.00000 -0.00001 0.99744 D52 3.12036 0.00001 0.00008 -0.00001 0.00007 3.12043 D53 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D54 2.12047 0.00000 0.00013 -0.00007 0.00005 2.12052 D55 -2.13760 0.00001 0.00035 -0.00004 0.00031 -2.13729 D56 -2.12038 0.00000 -0.00016 0.00004 -0.00011 -2.12049 D57 0.00005 0.00000 -0.00002 -0.00002 -0.00004 0.00001 D58 2.02517 0.00001 0.00020 0.00002 0.00022 2.02539 D59 2.13770 -0.00001 -0.00038 0.00000 -0.00038 2.13732 D60 -2.02506 -0.00001 -0.00024 -0.00006 -0.00030 -2.02536 D61 0.00006 0.00000 -0.00002 -0.00002 -0.00004 0.00002 D62 1.86236 0.00002 0.00086 0.00092 0.00178 1.86414 D63 -2.30778 0.00001 0.00093 0.00082 0.00175 -2.30603 D64 -0.22634 0.00001 0.00101 0.00081 0.00182 -0.22452 D65 -1.86246 -0.00002 -0.00082 -0.00089 -0.00171 -1.86417 D66 0.22624 -0.00001 -0.00097 -0.00078 -0.00175 0.22449 D67 2.30768 -0.00001 -0.00089 -0.00079 -0.00168 2.30600 D68 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D69 2.10979 -0.00001 0.00000 -0.00002 -0.00003 2.10977 D70 -2.10425 -0.00001 -0.00002 -0.00010 -0.00012 -2.10438 D71 -2.10972 0.00001 -0.00001 0.00000 -0.00001 -2.10973 D72 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D73 2.06918 0.00000 -0.00003 -0.00009 -0.00012 2.06906 D74 2.10433 0.00001 0.00001 0.00007 0.00008 2.10442 D75 -2.06909 0.00000 0.00001 0.00006 0.00007 -2.06902 D76 0.00005 0.00000 -0.00001 -0.00002 -0.00002 0.00002 D77 0.37784 -0.00001 -0.00171 -0.00128 -0.00298 0.37486 D78 2.43697 -0.00001 -0.00161 -0.00147 -0.00309 2.43388 D79 -1.73462 -0.00003 -0.00127 -0.00187 -0.00313 -1.73776 D80 -0.37779 0.00001 0.00169 0.00126 0.00295 -0.37484 D81 -2.43692 0.00001 0.00159 0.00146 0.00305 -2.43387 D82 1.73467 0.00003 0.00125 0.00185 0.00310 1.73777 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005554 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-3.120435D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627926 0.668685 1.487505 2 6 0 -0.733062 1.294568 0.116226 3 6 0 -0.733272 -1.294543 0.114918 4 6 0 -0.628037 -0.670063 1.486829 5 1 0 -0.558243 1.276615 2.385487 6 1 0 -0.558456 -1.278912 2.384197 7 6 0 0.434841 0.777265 -0.760576 8 1 0 0.339282 1.188680 -1.773068 9 6 0 0.434723 -0.776541 -0.761353 10 1 0 0.339116 -1.186929 -1.774257 11 1 0 -0.714396 -2.387809 0.148429 12 1 0 -0.714012 2.387797 0.150841 13 6 0 -2.039191 -0.777532 -0.557659 14 1 0 -2.104005 -1.167542 -1.581419 15 1 0 -2.903990 -1.169491 -0.013943 16 6 0 -2.039072 0.778447 -0.556861 17 1 0 -2.103846 1.169516 -1.580220 18 1 0 -2.903798 1.169982 -0.012725 19 8 0 1.723298 1.143846 -0.274743 20 8 0 1.723114 -1.143805 -0.275862 21 6 0 2.343495 -0.000299 0.276949 22 1 0 3.402674 -0.000244 -0.007690 23 1 0 2.246952 -0.000829 1.372447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145232 3.434673 2.276056 1.086650 2.555528 7 C 2.489002 1.549317 2.534436 2.876682 3.336658 8 H 3.440526 2.174987 3.298675 3.875249 4.255217 9 C 2.876676 2.534435 1.549318 2.488999 3.886391 10 H 3.875250 3.298685 2.174990 3.440525 4.917090 11 H 3.338077 3.682565 1.093943 2.179317 4.296141 12 H 2.179317 1.093943 3.682565 3.338078 2.500526 13 C 2.875049 2.540411 1.557268 2.486530 3.882633 14 H 3.868958 3.289904 2.184628 3.440946 4.909138 15 H 3.288420 3.286557 2.178132 2.771589 4.152497 16 C 2.486526 1.557270 2.540411 2.875042 3.331432 17 H 3.440946 2.184632 3.289917 3.868960 4.257604 18 H 2.771567 2.178129 3.286542 3.288391 3.356251 19 O 2.976500 2.491843 3.483147 3.452851 3.507119 20 O 3.452821 3.483131 2.491840 2.976478 4.259790 21 C 3.277549 3.341813 3.341828 3.277560 3.807431 22 H 4.350725 4.335459 4.335469 4.350733 4.800680 23 H 2.954050 3.483766 3.483792 2.954069 3.244570 6 7 8 9 10 6 H 0.000000 7 C 3.886399 0.000000 8 H 4.917092 1.097056 0.000000 9 C 3.336654 1.553807 2.212413 0.000000 10 H 4.255212 2.212413 2.375609 1.097057 0.000000 11 H 2.500526 3.487798 4.194480 2.178155 2.499744 12 H 4.296141 2.178155 2.499748 3.487797 4.194490 13 C 3.331437 2.929062 3.316677 2.482286 2.702603 14 H 4.257609 3.301787 3.399730 2.696392 2.450797 15 H 3.356274 3.936383 4.378848 3.443840 3.690088 16 C 3.882624 2.482286 2.702595 2.929072 3.316705 17 H 4.909138 2.696407 2.450803 3.301820 3.399787 18 H 4.152463 3.443838 3.690085 3.936384 4.378872 19 O 4.259826 1.424969 2.040217 2.363282 3.097904 20 O 3.507097 2.363283 3.097919 1.424969 2.040220 21 C 3.807449 2.307385 3.103725 2.307387 3.103719 22 H 4.800694 3.159017 3.730209 3.159015 3.730196 23 H 3.244603 2.904990 3.866316 2.904997 3.866318 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201507 3.503909 0.000000 14 H 2.532279 4.192045 1.097449 0.000000 15 H 2.510973 4.180605 1.094137 1.759818 0.000000 16 C 3.503909 2.201507 1.555979 2.200183 2.199388 17 H 4.192060 2.532276 2.200184 2.337058 2.926501 18 H 4.180589 2.510975 2.199388 2.926514 2.339473 19 O 4.312078 2.769299 4.234154 4.658129 5.179898 20 O 2.769301 4.312061 3.790582 4.043747 4.634583 21 C 3.881678 3.881656 4.528642 4.959460 5.384025 22 H 4.761839 4.761824 5.524539 5.844888 6.414139 23 H 3.995683 3.995642 4.764410 5.386778 5.460774 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759819 0.000000 19 O 3.790585 4.043756 4.634583 0.000000 20 O 4.234154 4.658158 5.179881 2.287651 0.000000 21 C 4.528640 4.959475 5.384009 1.413533 1.413534 22 H 5.524540 5.844908 6.414128 2.049526 2.049529 23 H 4.764399 5.386780 5.460744 2.073096 2.073095 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 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 -0.632214 0.669356 1.479909 2 6 0 -0.731368 1.294554 0.107874 3 6 0 -0.731382 -1.294556 0.107841 4 6 0 -0.632224 -0.669393 1.479893 5 1 0 -0.566523 1.277734 2.377890 6 1 0 -0.566542 -1.277795 2.377858 7 6 0 0.440416 0.776908 -0.763532 8 1 0 0.349278 1.187816 -1.776637 9 6 0 0.440415 -0.776899 -0.763543 10 1 0 0.349292 -1.187793 -1.776655 11 1 0 -0.712573 -2.387805 0.141974 12 1 0 -0.712549 2.387802 0.142033 13 6 0 -2.034370 -0.777976 -0.570723 14 1 0 -2.094655 -1.168495 -1.594566 15 1 0 -2.901522 -1.169732 -0.030621 16 6 0 -2.034368 0.778003 -0.570693 17 1 0 -2.094673 1.168564 -1.594519 18 1 0 -2.901507 1.169741 -0.030556 19 8 0 1.726699 1.143825 -0.272222 20 8 0 1.726687 -1.143826 -0.272213 21 6 0 2.344549 -0.000001 0.282755 22 1 0 3.404968 -0.000006 0.002774 23 1 0 2.243192 0.000002 1.377818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406875 1.1622975 1.0592407 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 674.9066265076 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: "H:\Computation TS\Excercie_2\chloe_hahah.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000088 -0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.585709603 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 0.000001361 -0.000043580 0.000021203 2 6 0.000001632 0.000024204 -0.000058465 3 6 0.000002560 -0.000024128 -0.000058447 4 6 0.000001172 0.000043438 0.000021119 5 1 0.000001124 0.000010970 0.000005520 6 1 0.000001197 -0.000010869 0.000005445 7 6 -0.000055367 -0.000082319 -0.000014564 8 1 -0.000008394 -0.000006858 0.000005043 9 6 -0.000055895 0.000082074 -0.000014111 10 1 -0.000008406 0.000006848 0.000005133 11 1 0.000002334 0.000015238 0.000005266 12 1 0.000002420 -0.000015147 0.000005271 13 6 -0.000011826 -0.000031804 0.000010905 14 1 0.000003012 0.000002677 0.000004446 15 1 0.000009856 0.000003225 -0.000003529 16 6 -0.000011434 0.000031949 0.000011254 17 1 0.000003189 -0.000002634 0.000004447 18 1 0.000009640 -0.000003258 -0.000003705 19 8 0.000045056 -0.000011879 0.000043736 20 8 0.000045417 0.000012008 0.000043462 21 6 -0.000004746 -0.000000179 -0.000061433 22 1 0.000015909 -0.000000064 0.000024652 23 1 0.000010188 0.000000086 -0.000002648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082319 RMS 0.000026847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066728 RMS 0.000011587 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= -4.02D-07 DEPred=-3.12D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.84D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05546 0.06535 0.06875 Eigenvalues --- 0.07564 0.07568 0.07741 0.07959 0.08391 Eigenvalues --- 0.08444 0.08785 0.09668 0.10147 0.10450 Eigenvalues --- 0.11750 0.12153 0.12471 0.14621 0.16000 Eigenvalues --- 0.16845 0.18528 0.20196 0.24227 0.24777 Eigenvalues --- 0.25539 0.25813 0.27425 0.28071 0.28586 Eigenvalues --- 0.30136 0.32890 0.32906 0.33023 0.33194 Eigenvalues --- 0.33196 0.33229 0.33340 0.33381 0.33901 Eigenvalues --- 0.34494 0.35086 0.35939 0.36215 0.36340 Eigenvalues --- 0.39103 0.39354 0.51258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.17319423D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12681 -0.02826 -0.18730 0.08296 0.00579 Iteration 1 RMS(Cart)= 0.00014464 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R6 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R12 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R13 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R14 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R15 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R16 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R17 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R18 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R20 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R21 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A4 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A5 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A6 1.88949 0.00000 -0.00001 0.00001 0.00001 1.88949 A7 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A8 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A9 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A10 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A11 1.96493 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A12 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A13 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A14 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A15 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A16 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A17 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A19 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A20 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A21 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A22 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A23 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A24 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A25 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A26 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A27 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A28 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A29 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A30 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A31 1.91180 0.00000 -0.00002 0.00001 -0.00001 1.91179 A32 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A33 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A34 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A35 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A36 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A37 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A38 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A39 1.90631 0.00000 0.00003 -0.00002 0.00001 1.90632 A40 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A41 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A42 1.86459 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A45 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D2 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D3 1.00791 0.00001 0.00005 0.00000 0.00004 1.00795 D4 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D5 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D6 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D9 -3.14071 0.00000 0.00008 -0.00006 0.00002 -3.14069 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09429 0.00000 -0.00002 0.00003 0.00002 3.09430 D12 0.94625 0.00000 0.00005 0.00001 0.00005 0.94630 D13 -1.09631 0.00000 -0.00003 0.00005 0.00002 -1.09629 D14 -1.03109 0.00000 -0.00007 -0.00002 -0.00009 -1.03118 D15 3.10405 0.00000 -0.00001 -0.00005 -0.00005 3.10400 D16 1.06149 0.00000 -0.00008 -0.00001 -0.00009 1.06140 D17 1.06474 0.00000 -0.00004 0.00005 0.00001 1.06475 D18 -1.08330 0.00000 0.00003 0.00002 0.00005 -1.08325 D19 -3.12586 0.00000 -0.00005 0.00006 0.00001 -3.12584 D20 -0.95472 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D21 -3.07829 0.00000 -0.00004 0.00004 0.00000 -3.07829 D22 1.16827 0.00000 0.00000 -0.00001 -0.00001 1.16826 D23 1.08159 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D24 -1.04198 0.00000 -0.00003 -0.00002 -0.00005 -1.04203 D25 -3.07861 0.00000 0.00000 -0.00006 -0.00006 -3.07867 D26 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D27 1.03917 0.00000 -0.00001 0.00005 0.00003 1.03920 D28 -0.99746 0.00000 0.00002 0.00000 0.00002 -0.99743 D29 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D30 -2.14369 0.00000 0.00010 -0.00007 0.00003 -2.14366 D31 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12538 D32 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D33 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D34 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D35 -0.94627 0.00000 -0.00004 0.00000 -0.00004 -0.94631 D36 -3.09431 0.00000 0.00002 -0.00003 0.00000 -3.09431 D37 1.09629 0.00000 0.00004 -0.00004 -0.00001 1.09628 D38 -3.10407 0.00000 0.00001 0.00006 0.00006 -3.10400 D39 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D40 -1.06151 0.00000 0.00009 0.00001 0.00010 -1.06141 D41 1.08328 0.00000 -0.00002 -0.00001 -0.00004 1.08324 D42 -1.06476 0.00000 0.00004 -0.00004 0.00000 -1.06476 D43 3.12584 0.00000 0.00005 -0.00006 0.00000 3.12584 D44 3.07826 0.00000 0.00004 -0.00003 0.00001 3.07828 D45 -1.16829 0.00000 0.00001 0.00002 0.00002 -1.16827 D46 0.95470 0.00001 0.00006 -0.00001 0.00005 0.95475 D47 1.04196 0.00000 0.00004 0.00002 0.00006 1.04202 D48 3.07859 0.00000 0.00000 0.00007 0.00007 3.07866 D49 -1.08161 0.00001 0.00005 0.00005 0.00010 -1.08151 D50 -1.03919 0.00000 0.00002 -0.00004 -0.00002 -1.03921 D51 0.99744 0.00000 -0.00002 0.00001 -0.00001 0.99743 D52 3.12043 0.00000 0.00003 -0.00002 0.00001 3.12044 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 2.12052 0.00000 -0.00004 0.00000 -0.00004 2.12048 D55 -2.13729 0.00000 -0.00004 0.00010 0.00005 -2.13723 D56 -2.12049 0.00000 0.00003 -0.00001 0.00002 -2.12047 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 2.02539 0.00000 -0.00001 0.00009 0.00009 2.02548 D59 2.13732 0.00000 0.00003 -0.00011 -0.00008 2.13724 D60 -2.02536 0.00000 0.00000 -0.00011 -0.00011 -2.02547 D61 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D62 1.86414 0.00001 0.00031 0.00015 0.00046 1.86460 D63 -2.30603 0.00001 0.00029 0.00011 0.00040 -2.30562 D64 -0.22452 0.00000 0.00025 0.00017 0.00042 -0.22410 D65 -1.86417 -0.00001 -0.00030 -0.00014 -0.00044 -1.86461 D66 0.22449 0.00000 -0.00024 -0.00015 -0.00040 0.22409 D67 2.30600 -0.00001 -0.00028 -0.00010 -0.00038 2.30561 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D69 2.10977 0.00000 -0.00004 -0.00001 -0.00005 2.10972 D70 -2.10438 0.00000 -0.00005 0.00003 -0.00002 -2.10440 D71 -2.10973 0.00000 0.00003 0.00000 0.00003 -2.10970 D72 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D73 2.06906 0.00000 -0.00001 0.00003 0.00002 2.06908 D74 2.10442 0.00000 0.00004 -0.00004 0.00000 2.10442 D75 -2.06902 0.00000 0.00000 -0.00004 -0.00004 -2.06906 D76 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D77 0.37486 -0.00001 -0.00042 -0.00027 -0.00070 0.37416 D78 2.43388 0.00001 -0.00035 -0.00008 -0.00043 2.43345 D79 -1.73776 0.00000 -0.00030 -0.00028 -0.00058 -1.73834 D80 -0.37484 0.00001 0.00042 0.00027 0.00069 -0.37415 D81 -2.43387 -0.00001 0.00035 0.00007 0.00042 -2.43345 D82 1.73777 0.00000 0.00029 0.00028 0.00057 1.73834 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001191 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-4.957908D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5538 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(9,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8347 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2596 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7826 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0767 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.069 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8344 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2599 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7826 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0767 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.0691 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0473 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3555 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7507 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9964 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2743 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9214 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3556 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7504 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9964 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9215 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2745 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5383 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.224 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8328 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8462 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.98 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5385 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2237 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8463 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.98 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8329 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7575 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8075 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8077 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5274 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1266 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0754 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7489 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8248 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.876 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.2998 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9499 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9497 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2896 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2159 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8141 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0772 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8491 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.8191 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0053 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0684 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0984 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7013 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3729 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.937 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.9705 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.7012 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3913 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7883 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5401 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1501 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1265 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8247 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.075 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8762 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.749 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2999 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.217 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2907 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8129 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8499 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0763 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.8201 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0676 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0062 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0974 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3715 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9384 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7001 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3901 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9714 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5412 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1489 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7873 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0008 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4969 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4576 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4953 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0009 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.0464 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4594 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0444 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0011 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8076 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1257 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.8641 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8092 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8623 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.124 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0008 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8807 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.572 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8787 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0012 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5485 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5741 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5461 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0013 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.4776 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.4511 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.5661 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.4769 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.4503 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 99.5669 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627926 0.668685 1.487505 2 6 0 -0.733062 1.294568 0.116226 3 6 0 -0.733272 -1.294543 0.114918 4 6 0 -0.628037 -0.670063 1.486829 5 1 0 -0.558243 1.276615 2.385487 6 1 0 -0.558456 -1.278912 2.384197 7 6 0 0.434841 0.777265 -0.760576 8 1 0 0.339282 1.188680 -1.773068 9 6 0 0.434723 -0.776541 -0.761353 10 1 0 0.339116 -1.186929 -1.774257 11 1 0 -0.714396 -2.387809 0.148429 12 1 0 -0.714012 2.387797 0.150841 13 6 0 -2.039191 -0.777532 -0.557659 14 1 0 -2.104005 -1.167542 -1.581419 15 1 0 -2.903990 -1.169491 -0.013943 16 6 0 -2.039072 0.778447 -0.556861 17 1 0 -2.103846 1.169516 -1.580220 18 1 0 -2.903798 1.169982 -0.012725 19 8 0 1.723298 1.143846 -0.274743 20 8 0 1.723114 -1.143805 -0.275862 21 6 0 2.343495 -0.000299 0.276949 22 1 0 3.402674 -0.000244 -0.007690 23 1 0 2.246952 -0.000829 1.372447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145232 3.434673 2.276056 1.086650 2.555528 7 C 2.489002 1.549317 2.534436 2.876682 3.336658 8 H 3.440526 2.174987 3.298675 3.875249 4.255217 9 C 2.876676 2.534435 1.549318 2.488999 3.886391 10 H 3.875250 3.298685 2.174990 3.440525 4.917090 11 H 3.338077 3.682565 1.093943 2.179317 4.296141 12 H 2.179317 1.093943 3.682565 3.338078 2.500526 13 C 2.875049 2.540411 1.557268 2.486530 3.882633 14 H 3.868958 3.289904 2.184628 3.440946 4.909138 15 H 3.288420 3.286557 2.178132 2.771589 4.152497 16 C 2.486526 1.557270 2.540411 2.875042 3.331432 17 H 3.440946 2.184632 3.289917 3.868960 4.257604 18 H 2.771567 2.178129 3.286542 3.288391 3.356251 19 O 2.976500 2.491843 3.483147 3.452851 3.507119 20 O 3.452821 3.483131 2.491840 2.976478 4.259790 21 C 3.277549 3.341813 3.341828 3.277560 3.807431 22 H 4.350725 4.335459 4.335469 4.350733 4.800680 23 H 2.954050 3.483766 3.483792 2.954069 3.244570 6 7 8 9 10 6 H 0.000000 7 C 3.886399 0.000000 8 H 4.917092 1.097056 0.000000 9 C 3.336654 1.553807 2.212413 0.000000 10 H 4.255212 2.212413 2.375609 1.097057 0.000000 11 H 2.500526 3.487798 4.194480 2.178155 2.499744 12 H 4.296141 2.178155 2.499748 3.487797 4.194490 13 C 3.331437 2.929062 3.316677 2.482286 2.702603 14 H 4.257609 3.301787 3.399730 2.696392 2.450797 15 H 3.356274 3.936383 4.378848 3.443840 3.690088 16 C 3.882624 2.482286 2.702595 2.929072 3.316705 17 H 4.909138 2.696407 2.450803 3.301820 3.399787 18 H 4.152463 3.443838 3.690085 3.936384 4.378872 19 O 4.259826 1.424969 2.040217 2.363282 3.097904 20 O 3.507097 2.363283 3.097919 1.424969 2.040220 21 C 3.807449 2.307385 3.103725 2.307387 3.103719 22 H 4.800694 3.159017 3.730209 3.159015 3.730196 23 H 3.244603 2.904990 3.866316 2.904997 3.866318 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201507 3.503909 0.000000 14 H 2.532279 4.192045 1.097449 0.000000 15 H 2.510973 4.180605 1.094137 1.759818 0.000000 16 C 3.503909 2.201507 1.555979 2.200183 2.199388 17 H 4.192060 2.532276 2.200184 2.337058 2.926501 18 H 4.180589 2.510975 2.199388 2.926514 2.339473 19 O 4.312078 2.769299 4.234154 4.658129 5.179898 20 O 2.769301 4.312061 3.790582 4.043747 4.634583 21 C 3.881678 3.881656 4.528642 4.959460 5.384025 22 H 4.761839 4.761824 5.524539 5.844888 6.414139 23 H 3.995683 3.995642 4.764410 5.386778 5.460774 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759819 0.000000 19 O 3.790585 4.043756 4.634583 0.000000 20 O 4.234154 4.658158 5.179881 2.287651 0.000000 21 C 4.528640 4.959475 5.384009 1.413533 1.413534 22 H 5.524540 5.844908 6.414128 2.049526 2.049529 23 H 4.764399 5.386780 5.460744 2.073096 2.073095 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 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 -0.632214 0.669356 1.479909 2 6 0 -0.731368 1.294554 0.107874 3 6 0 -0.731382 -1.294556 0.107841 4 6 0 -0.632224 -0.669393 1.479893 5 1 0 -0.566523 1.277734 2.377890 6 1 0 -0.566542 -1.277795 2.377858 7 6 0 0.440416 0.776908 -0.763532 8 1 0 0.349278 1.187816 -1.776637 9 6 0 0.440415 -0.776899 -0.763543 10 1 0 0.349292 -1.187793 -1.776655 11 1 0 -0.712573 -2.387805 0.141974 12 1 0 -0.712549 2.387802 0.142033 13 6 0 -2.034370 -0.777976 -0.570723 14 1 0 -2.094655 -1.168495 -1.594566 15 1 0 -2.901522 -1.169732 -0.030621 16 6 0 -2.034368 0.778003 -0.570693 17 1 0 -2.094673 1.168564 -1.594519 18 1 0 -2.901507 1.169741 -0.030556 19 8 0 1.726699 1.143825 -0.272222 20 8 0 1.726687 -1.143826 -0.272213 21 6 0 2.344549 -0.000001 0.282755 22 1 0 3.404968 -0.000006 0.002774 23 1 0 2.243192 0.000002 1.377818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406875 1.1622975 1.0592407 ********************************************************************** 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 0.70833 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 -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 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 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 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 -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 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 -0.00007 0.00025 0.00091 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0.00314 180 4XX 0.00001 -0.00033 0.00000 0.00015 0.00035 181 4YY -0.00009 0.00210 0.00161 -0.00055 0.00169 182 4ZZ 0.00001 -0.00022 0.00015 -0.00004 0.00013 183 4XY -0.00005 0.00109 -0.00009 0.00256 0.00141 184 4XZ -0.00001 0.00022 0.00001 0.00095 0.00000 185 4YZ -0.00005 0.00113 0.00133 0.00234 -0.00002 186 22 H 1S 0.00000 -0.00007 -0.00021 -0.00004 0.00002 187 2S 0.00008 -0.00143 -0.00449 -0.00122 0.00065 188 23 H 1S 0.00000 -0.00004 0.00001 -0.00003 -0.00028 189 2S 0.00002 -0.00027 0.00070 -0.00097 -0.00771 161 162 163 164 165 161 3S 0.77606 162 3PX 0.00000 0.22228 163 3PY 0.00000 0.00000 0.27957 164 3PZ 0.00000 0.00000 0.00000 0.36459 165 4XX -0.00132 0.00000 0.00000 0.00000 0.00111 166 4YY -0.01321 0.00000 0.00000 0.00000 -0.00010 167 4ZZ -0.00727 0.00000 0.00000 0.00000 -0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00085 -0.00030 -0.00315 -0.00034 0.00000 172 2S -0.01462 0.00291 0.03109 0.00342 -0.00011 173 2PX 0.00370 -0.00311 0.01636 0.00150 -0.00013 174 2PY 0.00831 0.00918 0.01948 0.01151 -0.00046 175 2PZ 0.00244 0.00122 0.01318 -0.00497 0.00003 176 3S -0.06155 0.00160 0.02324 0.00061 0.00003 177 3PX -0.00389 -0.00121 0.00681 0.00253 -0.00044 178 3PY -0.00257 0.00444 0.00000 0.00933 -0.00032 179 3PZ -0.00282 0.00269 0.00544 0.00855 -0.00013 180 4XX -0.00186 -0.00104 0.00065 0.00132 0.00004 181 4YY 0.00645 0.00193 -0.00104 0.00255 -0.00013 182 4ZZ -0.00143 0.00084 0.00002 -0.00133 -0.00003 183 4XY 0.00075 0.00046 0.00100 0.00092 0.00000 184 4XZ 0.00009 -0.00004 0.00059 0.00021 0.00000 185 4YZ 0.00093 0.00085 0.00095 0.00104 -0.00004 186 22 H 1S -0.00211 -0.00432 -0.00042 0.00056 0.00013 187 2S -0.00475 -0.01643 -0.00340 0.00293 0.00094 188 23 H 1S -0.00163 0.00051 -0.00043 -0.00665 -0.00001 189 2S -0.00257 0.00347 -0.00319 -0.03076 -0.00029 166 167 168 169 170 166 4YY 0.00279 167 4ZZ -0.00003 0.00070 168 4XY 0.00000 0.00000 0.00149 169 4XZ 0.00000 0.00000 0.00000 0.00051 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 171 21 C 1S -0.00017 0.00000 -0.00007 -0.00001 -0.00008 172 2S 0.00283 -0.00001 0.00073 0.00012 0.00085 173 2PX 0.00197 0.00005 0.00002 0.00001 0.00059 174 2PY 0.00172 -0.00002 0.00023 0.00011 0.00083 175 2PZ 0.00158 -0.00003 0.00034 0.00004 0.00008 176 3S 0.00292 0.00055 0.00026 0.00003 0.00027 177 3PX 0.00084 0.00017 0.00013 0.00006 0.00011 178 3PY 0.00007 0.00041 0.00004 -0.00001 0.00005 179 3PZ 0.00072 -0.00017 0.00008 0.00003 0.00028 180 4XX 0.00001 -0.00003 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00004 0.00010 182 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00001 183 4XY 0.00013 -0.00003 -0.00001 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00016 0.00000 0.00005 -0.00001 0.00001 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00031 -0.00021 -0.00002 -0.00001 0.00001 188 23 H 1S 0.00000 0.00007 0.00000 0.00002 0.00002 189 2S -0.00015 0.00059 0.00001 0.00008 -0.00017 171 172 173 174 175 171 21 C 1S 2.04972 172 2S -0.01420 0.34268 173 2PX 0.00000 0.00000 0.41914 174 2PY 0.00000 0.00000 0.00000 0.29689 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42928 176 3S -0.02726 0.20711 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08616 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04079 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07950 180 4XX -0.00139 0.00004 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00730 0.00000 0.00000 0.00000 182 4ZZ -0.00138 -0.00064 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00188 0.03339 0.09340 0.00000 0.00844 187 2S -0.00118 0.01769 0.05547 0.00000 0.00671 188 23 H 1S -0.00187 0.03259 0.00157 0.00000 0.09857 189 2S -0.00088 0.01357 0.00143 0.00000 0.06143 176 177 178 179 180 176 3S 0.22567 177 3PX 0.00000 0.06214 178 3PY 0.00000 0.00000 0.03024 179 3PZ 0.00000 0.00000 0.00000 0.05861 180 4XX 0.00065 0.00000 0.00000 0.00000 0.00322 181 4YY -0.00792 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00241 0.00000 0.00000 0.00000 -0.00052 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03715 0.04716 0.00000 0.00160 0.00832 187 2S 0.01807 0.03907 0.00000 0.00171 0.00858 188 23 H 1S 0.04386 0.00030 0.00000 0.04249 -0.00135 189 2S 0.02775 0.00058 0.00000 0.02890 -0.00532 181 182 183 184 185 181 4YY 0.00366 182 4ZZ -0.00056 0.00368 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00109 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00284 186 22 H 1S -0.00135 -0.00150 0.00000 0.00128 0.00000 187 2S -0.00219 -0.00524 0.00000 0.00027 0.00000 188 23 H 1S -0.00155 0.00960 0.00000 0.00009 0.00000 189 2S -0.00366 0.01072 0.00000 -0.00001 0.00000 186 187 188 189 186 22 H 1S 0.22445 187 2S 0.11699 0.16892 188 23 H 1S -0.00073 -0.01212 0.22463 189 2S -0.01242 -0.04459 0.12338 0.20222 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.70555 3 2PX 0.57244 4 2PY 0.76837 5 2PZ 0.71952 6 3S 0.52502 7 3PX 0.42257 8 3PY 0.19649 9 3PZ 0.20269 10 4XX -0.02404 11 4YY 0.00293 12 4ZZ 0.00779 13 4XY 0.00574 14 4XZ 0.00254 15 4YZ 0.01428 16 2 C 1S 1.99291 17 2S 0.68139 18 2PX 0.68370 19 2PY 0.72317 20 2PZ 0.69257 21 3S 0.58887 22 3PX 0.23186 23 3PY 0.29443 24 3PZ 0.23490 25 4XX -0.00571 26 4YY 0.01097 27 4ZZ -0.00379 28 4XY 0.00546 29 4XZ 0.01077 30 4YZ 0.00647 31 3 C 1S 1.99291 32 2S 0.68139 33 2PX 0.68370 34 2PY 0.72317 35 2PZ 0.69257 36 3S 0.58887 37 3PX 0.23186 38 3PY 0.29443 39 3PZ 0.23490 40 4XX -0.00571 41 4YY 0.01097 42 4ZZ -0.00379 43 4XY 0.00546 44 4XZ 0.01077 45 4YZ 0.00647 46 4 C 1S 1.99210 47 2S 0.70555 48 2PX 0.57244 49 2PY 0.76838 50 2PZ 0.71952 51 3S 0.52502 52 3PX 0.42257 53 3PY 0.19649 54 3PZ 0.20268 55 4XX -0.02404 56 4YY 0.00293 57 4ZZ 0.00779 58 4XY 0.00574 59 4XZ 0.00254 60 4YZ 0.01428 61 5 H 1S 0.53063 62 2S 0.33829 63 6 H 1S 0.53063 64 2S 0.33829 65 7 C 1S 1.99261 66 2S 0.69756 67 2PX 0.60435 68 2PY 0.70764 69 2PZ 0.71347 70 3S 0.48199 71 3PX 0.13255 72 3PY 0.23491 73 3PZ 0.25930 74 4XX 0.00637 75 4YY -0.00086 76 4ZZ 0.00668 77 4XY 0.01078 78 4XZ 0.01509 79 4YZ 0.00783 80 8 H 1S 0.53916 81 2S 0.32744 82 9 C 1S 1.99261 83 2S 0.69756 84 2PX 0.60435 85 2PY 0.70764 86 2PZ 0.71347 87 3S 0.48199 88 3PX 0.13255 89 3PY 0.23491 90 3PZ 0.25930 91 4XX 0.00637 92 4YY -0.00086 93 4ZZ 0.00668 94 4XY 0.01078 95 4XZ 0.01509 96 4YZ 0.00783 97 10 H 1S 0.53916 98 2S 0.32744 99 11 H 1S 0.53453 100 2S 0.33361 101 12 H 1S 0.53453 102 2S 0.33361 103 13 C 1S 1.99223 104 2S 0.68010 105 2PX 0.69711 106 2PY 0.68298 107 2PZ 0.71298 108 3S 0.59657 109 3PX 0.29641 110 3PY 0.27492 111 3PZ 0.31778 112 4XX 0.00155 113 4YY -0.00242 114 4ZZ 0.00533 115 4XY 0.00710 116 4XZ 0.00687 117 4YZ 0.00696 118 14 H 1S 0.53121 119 2S 0.33293 120 15 H 1S 0.53091 121 2S 0.32221 122 16 C 1S 1.99223 123 2S 0.68010 124 2PX 0.69711 125 2PY 0.68298 126 2PZ 0.71298 127 3S 0.59657 128 3PX 0.29641 129 3PY 0.27492 130 3PZ 0.31778 131 4XX 0.00155 132 4YY -0.00242 133 4ZZ 0.00533 134 4XY 0.00710 135 4XZ 0.00687 136 4YZ 0.00696 137 17 H 1S 0.53121 138 2S 0.33293 139 18 H 1S 0.53091 140 2S 0.32221 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 O 1S 1.99232 157 2S 0.89334 158 2PX 0.87749 159 2PY 0.96182 160 2PZ 1.07858 161 3S 1.01987 162 3PX 0.47568 163 3PY 0.56538 164 3PZ 0.63507 165 4XX 0.00631 166 4YY -0.00268 167 4ZZ -0.01086 168 4XY 0.00775 169 4XZ 0.00335 170 4YZ 0.00529 171 21 C 1S 1.99195 172 2S 0.70945 173 2PX 0.71839 174 2PY 0.53872 175 2PZ 0.73217 176 3S 0.44131 177 3PX 0.23053 178 3PY 0.10518 179 3PZ 0.24303 180 4XX 0.01302 181 4YY 0.00460 182 4ZZ 0.01385 183 4XY 0.01904 184 4XZ 0.00722 185 4YZ 0.02011 186 22 H 1S 0.54209 187 2S 0.31911 188 23 H 1S 0.54247 189 2S 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941698 0.360506 -0.045469 0.664726 0.367828 -0.047095 2 C 0.360506 5.082385 0.008009 -0.045469 -0.042708 0.005446 3 C -0.045469 0.008009 5.082383 0.360505 0.005446 -0.042708 4 C 0.664726 -0.045469 0.360505 4.941696 -0.047095 0.367828 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.006758 6 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 0.592201 7 C -0.026687 0.343218 -0.048107 -0.028432 0.002309 0.000063 8 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 0.000019 9 C -0.028431 -0.048107 0.343219 -0.026687 0.000063 0.002309 10 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000173 11 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 -0.005661 12 H -0.036686 0.369219 0.000148 0.006232 -0.005661 -0.000137 13 C -0.030771 -0.043914 0.327552 -0.029883 -0.000116 0.003026 14 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000170 15 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 0.000506 16 C -0.029883 0.327552 -0.043914 -0.030771 0.003026 -0.000116 17 H 0.005205 -0.036318 0.001133 0.000968 -0.000170 0.000018 18 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.000009 19 O 0.005344 -0.049861 0.000024 -0.000935 0.000132 -0.000027 20 O -0.000935 0.000023 -0.049862 0.005344 -0.000027 0.000132 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 23 H 0.001423 0.002649 0.002649 0.001422 0.000313 0.000313 7 8 9 10 11 12 1 C -0.026687 0.005960 -0.028431 0.000872 0.006232 -0.036686 2 C 0.343218 -0.064674 -0.048107 0.002838 0.000148 0.369219 3 C -0.048107 0.002838 0.343219 -0.064674 0.369219 0.000148 4 C -0.028432 0.000872 -0.026687 0.005960 -0.036686 0.006232 5 H 0.002309 -0.000173 0.000063 0.000019 -0.000137 -0.005661 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005661 -0.000137 7 C 4.892629 0.365726 0.331143 -0.034798 0.005480 -0.037270 8 H 0.365726 0.627300 -0.034798 -0.005568 -0.000193 -0.003932 9 C 0.331143 -0.034798 4.892629 0.365725 -0.037270 0.005480 10 H -0.034798 -0.005568 0.365725 0.627301 -0.003932 -0.000193 11 H 0.005480 -0.000193 -0.037270 -0.003932 0.606830 0.000001 12 H -0.037270 -0.003932 0.005480 -0.000193 0.000001 0.606830 13 C -0.016249 0.000491 -0.033795 0.000160 -0.036562 0.005288 14 H 0.001435 -0.000441 -0.005205 0.006535 -0.001858 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033794 0.000160 -0.016249 0.000491 0.005288 -0.036562 17 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001859 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O 0.246287 -0.041649 -0.036361 0.002296 -0.000065 0.000432 20 O -0.036360 0.002296 0.246286 -0.041649 0.000432 -0.000065 21 C -0.059601 0.006309 -0.059602 0.006308 -0.000365 -0.000365 22 H 0.003252 0.000260 0.003252 0.000260 -0.000004 -0.000004 23 H 0.001235 -0.000527 0.001235 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030771 0.000968 0.002201 -0.029883 0.005205 -0.004543 2 C -0.043914 0.001133 0.001518 0.327552 -0.036318 -0.025572 3 C 0.327552 -0.036319 -0.025572 -0.043914 0.001133 0.001518 4 C -0.029883 0.005205 -0.004543 -0.030771 0.000968 0.002201 5 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016249 0.001435 0.000220 -0.033794 -0.005205 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033795 -0.005205 0.003783 -0.016249 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036562 -0.001858 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001859 -0.002562 13 C 5.111680 0.360620 0.367223 0.351543 -0.032473 -0.030269 14 H 0.360620 0.605968 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367223 -0.036783 0.583397 -0.030269 0.004279 -0.009863 16 C 0.351543 -0.032473 -0.030269 5.111681 0.360620 0.367222 17 H -0.032473 -0.008683 0.004279 0.360620 0.605967 -0.036783 18 H -0.030269 0.004279 -0.009863 0.367222 -0.036783 0.583397 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.000368 0.001423 2 C -0.049861 0.000023 0.000408 -0.000444 0.002649 3 C 0.000024 -0.049862 0.000408 -0.000444 0.002649 4 C -0.000935 0.005344 0.001171 0.000368 0.001422 5 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 6 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 7 C 0.246287 -0.036360 -0.059601 0.003252 0.001235 8 H -0.041649 0.002296 0.006309 0.000260 -0.000527 9 C -0.036361 0.246286 -0.059602 0.003252 0.001235 10 H 0.002296 -0.041649 0.006308 0.000260 -0.000527 11 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 12 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 13 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 18 H -0.000061 0.000001 0.000002 0.000000 0.000001 19 O 8.247637 -0.048661 0.264798 -0.034085 -0.049625 20 O -0.048661 8.247640 0.264797 -0.034085 -0.049626 21 C 0.264798 0.264797 4.639605 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627352 -0.069858 23 H -0.049625 -0.049626 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113998 2 C -0.147984 3 C -0.147984 4 C -0.113996 5 H 0.131078 6 H 0.131078 7 C 0.129724 8 H 0.133402 9 C 0.129724 10 H 0.133402 11 H 0.131865 12 H 0.131865 13 C -0.276459 14 H 0.135870 15 H 0.146875 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 O -0.508716 20 O -0.508717 21 C 0.211412 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017079 2 C -0.016118 3 C -0.016118 4 C 0.017081 7 C 0.263126 9 C 0.263126 13 C 0.006286 16 C 0.006286 19 O -0.508716 20 O -0.508717 21 C 0.476685 Electronic spatial extent (au): = 1343.1037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= -0.0001 ZZZ= -1.2827 XYY= -6.8158 XXY= -0.0001 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7026 YYYY= -445.6100 ZZZZ= -349.6682 XXXY= -0.0001 XXXZ= 5.4138 YYYX= 0.0002 YYYZ= -0.0002 ZZZX= -2.3190 ZZZY= -0.0001 XXYY= -250.0532 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0001 YYXZ= -0.8283 ZZXY= -0.0001 N-N= 6.749066265076D+02 E-N=-2.515053784530D+03 KE= 4.960199768100D+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 -10.237544 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 2.271091 13 O -0.988643 2.734628 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655556 20 O -0.594222 1.496208 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188452 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470879 28 O -0.425411 1.185421 29 O -0.410118 1.247951 30 O -0.400080 1.349450 31 O -0.392427 1.552674 32 O -0.380534 1.272571 33 O -0.377141 1.418578 34 O -0.348714 1.567188 35 O -0.344940 1.574099 36 O -0.325571 2.237086 37 O -0.309059 1.459702 38 O -0.302317 1.580023 39 O -0.261941 1.612205 40 O -0.257652 2.138168 41 O -0.232181 1.732968 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288848 45 V 0.116761 0.925706 46 V 0.126804 1.647530 47 V 0.139418 1.036994 48 V 0.145294 1.227535 49 V 0.145501 1.326052 50 V 0.161939 1.279272 51 V 0.163583 1.437121 52 V 0.165199 1.462192 53 V 0.184129 1.231465 54 V 0.185444 1.244470 55 V 0.195132 1.330529 56 V 0.206792 1.720923 57 V 0.211610 1.642424 58 V 0.224739 1.678888 59 V 0.228396 1.345007 60 V 0.238405 2.262708 61 V 0.239834 1.342937 62 V 0.256816 1.671845 63 V 0.284357 1.908817 64 V 0.316901 2.134023 65 V 0.344926 1.940992 66 V 0.412314 2.084177 67 V 0.414580 2.306802 68 V 0.482693 1.591793 69 V 0.507010 2.120538 70 V 0.527164 1.955139 71 V 0.535601 1.884546 72 V 0.540798 2.627002 73 V 0.559943 2.117039 74 V 0.564685 2.336904 75 V 0.581442 1.864691 76 V 0.596312 2.428201 77 V 0.607635 2.275309 78 V 0.616797 2.488708 79 V 0.637086 2.072865 80 V 0.639006 2.727390 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258097 84 V 0.708335 2.306678 85 V 0.730287 2.110505 86 V 0.752589 2.250408 87 V 0.794190 2.417481 88 V 0.802983 2.483149 89 V 0.817738 2.356044 90 V 0.825673 2.815878 91 V 0.838850 2.570427 92 V 0.841881 2.706109 93 V 0.854249 2.520588 94 V 0.856024 2.398287 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888610 2.396609 98 V 0.889500 2.818866 99 V 0.899358 2.612436 100 V 0.919023 2.545507 101 V 0.931548 2.697233 102 V 0.948392 2.792774 103 V 0.962358 2.762708 104 V 0.964049 2.503741 105 V 0.977223 2.597606 106 V 1.008643 2.595915 107 V 1.070069 2.655764 108 V 1.107316 2.604106 109 V 1.108403 2.749576 110 V 1.147202 2.600382 111 V 1.178598 2.470603 112 V 1.195583 2.769835 113 V 1.215934 2.252885 114 V 1.272005 2.385673 115 V 1.284792 2.421369 116 V 1.300879 2.671125 117 V 1.385274 2.960369 118 V 1.393039 2.854087 119 V 1.479626 2.625837 120 V 1.495971 2.645313 121 V 1.503248 2.698775 122 V 1.566465 2.836014 123 V 1.618788 2.806168 124 V 1.636166 2.820496 125 V 1.681341 2.894474 126 V 1.707063 3.007276 127 V 1.707863 2.953002 128 V 1.712531 3.023378 129 V 1.746573 3.099277 130 V 1.749883 3.004562 131 V 1.761733 3.038214 132 V 1.798944 3.075328 133 V 1.834617 3.160424 134 V 1.851491 3.053067 135 V 1.865302 3.147533 136 V 1.878027 3.566520 137 V 1.928308 3.416689 138 V 1.957435 3.268097 139 V 1.959291 3.421992 140 V 1.999321 3.447027 141 V 2.013071 3.952875 142 V 2.026601 3.614265 143 V 2.043208 3.410281 144 V 2.045763 3.629240 145 V 2.059921 3.704474 146 V 2.110503 3.472697 147 V 2.117960 3.452021 148 V 2.137187 3.626203 149 V 2.218586 3.817087 150 V 2.222345 3.630896 151 V 2.245368 3.718383 152 V 2.250940 3.954297 153 V 2.282065 3.635578 154 V 2.285167 3.656072 155 V 2.310644 3.676158 156 V 2.364173 3.797312 157 V 2.417372 3.754905 158 V 2.420579 3.906936 159 V 2.446787 3.920771 160 V 2.454274 3.866001 161 V 2.483784 3.936187 162 V 2.494379 3.967508 163 V 2.546862 4.033789 164 V 2.589886 4.107258 165 V 2.630360 4.334967 166 V 2.667282 4.166695 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172212 170 V 2.702999 4.205268 171 V 2.743157 4.380076 172 V 2.819706 4.336332 173 V 2.843540 4.520622 174 V 2.878589 4.677369 175 V 2.888331 4.567136 176 V 2.937283 4.677535 177 V 2.970389 4.504518 178 V 3.145814 5.105369 179 V 4.028667 10.807891 180 V 4.182259 10.211086 181 V 4.204136 10.679781 182 V 4.275298 10.184720 183 V 4.293749 10.399079 184 V 4.418463 10.691720 185 V 4.422060 10.511257 186 V 4.564749 10.565205 187 V 4.570098 10.684283 188 V 4.723816 11.154863 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199768100D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RB3LYP|6-31G(d)|C9H12O2|TFI15|09-F eb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-0.6279261292,0. 6686851537,1.4875047038|C,-0.7330622466,1.294567725,0.1162263934|C,-0. 7332722079,-1.2945426683,0.1149181441|C,-0.6280373783,-0.6700633185,1. 4868286094|H,-0.5582432102,1.2766153198,2.3854873759|H,-0.5584559218,- 1.2789123588,2.3841965386|C,0.4348409775,0.7772648878,-0.7605764661|H, 0.3392823675,1.1886795566,-1.7730680007|C,0.4347226031,-0.7765414909,- 0.7613527554|H,0.3391164224,-1.1869292554,-1.7742568048|H,-0.714396485 ,-2.3878093612,0.1484286517|H,-0.7140115328,2.3877968189,0.1508414369| C,-2.0391912954,-0.7775317612,-0.5576585317|H,-2.1040053746,-1.1675417 438,-1.5814191848|H,-2.9039900361,-1.1694912682,-0.0139430244|C,-2.039 0717412,0.7784469912,-0.556861409|H,-2.1038464144,1.1695164198,-1.5802 201791|H,-2.9037982799,1.1699817382,-0.0127254444|O,1.7232981322,1.143 8456038,-0.2747433062|O,1.7231142152,-1.143805235,-0.2758619371|C,2.34 34950744,-0.0002991606,0.2769486868|H,3.4026735058,-0.0002435074,-0.00 76903729|H,2.2469519556,-0.0008290853,1.3724468758||Version=EM64W-G09R evD.01|State=1-A|HF=-500.5857096|RMSD=4.148e-009|RMSF=2.685e-005|Dipol e=-0.6590058,0.0000356,0.0375706|Quadrupole=-0.6953861,-1.3340867,2.02 94729,-0.0007691,1.4608474,-0.0017524|PG=C01 [X(C9H12O2)]||@ Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 10 minutes 50.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 13:52:20 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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: "H:\Computation TS\Excercie_2\chloe_hahah.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6279261292,0.6686851537,1.4875047038 C,0,-0.7330622466,1.294567725,0.1162263934 C,0,-0.7332722079,-1.2945426683,0.1149181441 C,0,-0.6280373783,-0.6700633185,1.4868286094 H,0,-0.5582432102,1.2766153198,2.3854873759 H,0,-0.5584559218,-1.2789123588,2.3841965386 C,0,0.4348409775,0.7772648878,-0.7605764661 H,0,0.3392823675,1.1886795566,-1.7730680007 C,0,0.4347226031,-0.7765414909,-0.7613527554 H,0,0.3391164224,-1.1869292554,-1.7742568048 H,0,-0.714396485,-2.3878093612,0.1484286517 H,0,-0.7140115328,2.3877968189,0.1508414369 C,0,-2.0391912954,-0.7775317612,-0.5576585317 H,0,-2.1040053746,-1.1675417438,-1.5814191848 H,0,-2.9039900361,-1.1694912682,-0.0139430244 C,0,-2.0390717412,0.7784469912,-0.556861409 H,0,-2.1038464144,1.1695164198,-1.5802201791 H,0,-2.9037982799,1.1699817382,-0.0127254444 O,0,1.7232981322,1.1438456038,-0.2747433062 O,0,1.7231142152,-1.143805235,-0.2758619371 C,0,2.3434950744,-0.0002991606,0.2769486868 H,0,3.4026735058,-0.0002435074,-0.0076903729 H,0,2.2469519556,-0.0008290853,1.3724468758 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5538 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.425 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0971 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.425 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.556 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4405 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5123 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0472 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.8347 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.5825 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.2596 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.7826 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.0767 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.069 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.8344 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.5825 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.2599 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.7826 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.0767 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.0691 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4404 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0473 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5123 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.3555 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5188 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 113.7507 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9964 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 107.2743 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.9214 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5188 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.3556 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 113.7504 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9964 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9215 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 107.2745 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.5383 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.224 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.3728 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.8328 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.8462 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.98 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.3728 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.5385 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.2237 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.8463 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.98 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.8329 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.7575 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 108.7576 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0349 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8075 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5276 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8077 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5274 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0783 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.1266 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.0754 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7489 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.8248 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.876 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.2998 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0002 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9499 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9497 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.2896 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 54.2159 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -62.8141 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -59.0772 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.8491 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 60.8191 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.0053 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.0684 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0984 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7013 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.3729 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.937 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.9705 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -59.7012 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -176.3913 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7883 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.5401 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.1501 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 57.1265 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -122.8247 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.075 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.8762 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.749 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.2999 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -54.217 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -177.2907 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 62.8129 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.8499 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 59.0763 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -60.8201 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.0676 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -61.0062 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0974 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.3715 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.9384 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7001 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 59.7 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 176.3901 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.9714 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.5412 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.1489 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7873 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0008 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 121.4969 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -122.4576 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -121.4953 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0009 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 116.0464 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 122.4594 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -116.0444 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0011 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 106.8076 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -132.1257 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -12.8641 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -106.8092 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 12.8623 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 132.124 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0008 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.8807 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.572 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.8787 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0012 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 118.5485 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.5741 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -118.5461 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0013 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 21.4776 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 139.4511 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -99.5661 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -21.4769 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -139.4503 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 99.5669 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 -0.627926 0.668685 1.487505 2 6 0 -0.733062 1.294568 0.116226 3 6 0 -0.733272 -1.294543 0.114918 4 6 0 -0.628037 -0.670063 1.486829 5 1 0 -0.558243 1.276615 2.385487 6 1 0 -0.558456 -1.278912 2.384197 7 6 0 0.434841 0.777265 -0.760576 8 1 0 0.339282 1.188680 -1.773068 9 6 0 0.434723 -0.776541 -0.761353 10 1 0 0.339116 -1.186929 -1.774257 11 1 0 -0.714396 -2.387809 0.148429 12 1 0 -0.714012 2.387797 0.150841 13 6 0 -2.039191 -0.777532 -0.557659 14 1 0 -2.104005 -1.167542 -1.581419 15 1 0 -2.903990 -1.169491 -0.013943 16 6 0 -2.039072 0.778447 -0.556861 17 1 0 -2.103846 1.169516 -1.580220 18 1 0 -2.903798 1.169982 -0.012725 19 8 0 1.723298 1.143846 -0.274743 20 8 0 1.723114 -1.143805 -0.275862 21 6 0 2.343495 -0.000299 0.276949 22 1 0 3.402674 -0.000244 -0.007690 23 1 0 2.246952 -0.000829 1.372447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145232 3.434673 2.276056 1.086650 2.555528 7 C 2.489002 1.549317 2.534436 2.876682 3.336658 8 H 3.440526 2.174987 3.298675 3.875249 4.255217 9 C 2.876676 2.534435 1.549318 2.488999 3.886391 10 H 3.875250 3.298685 2.174990 3.440525 4.917090 11 H 3.338077 3.682565 1.093943 2.179317 4.296141 12 H 2.179317 1.093943 3.682565 3.338078 2.500526 13 C 2.875049 2.540411 1.557268 2.486530 3.882633 14 H 3.868958 3.289904 2.184628 3.440946 4.909138 15 H 3.288420 3.286557 2.178132 2.771589 4.152497 16 C 2.486526 1.557270 2.540411 2.875042 3.331432 17 H 3.440946 2.184632 3.289917 3.868960 4.257604 18 H 2.771567 2.178129 3.286542 3.288391 3.356251 19 O 2.976500 2.491843 3.483147 3.452851 3.507119 20 O 3.452821 3.483131 2.491840 2.976478 4.259790 21 C 3.277549 3.341813 3.341828 3.277560 3.807431 22 H 4.350725 4.335459 4.335469 4.350733 4.800680 23 H 2.954050 3.483766 3.483792 2.954069 3.244570 6 7 8 9 10 6 H 0.000000 7 C 3.886399 0.000000 8 H 4.917092 1.097056 0.000000 9 C 3.336654 1.553807 2.212413 0.000000 10 H 4.255212 2.212413 2.375609 1.097057 0.000000 11 H 2.500526 3.487798 4.194480 2.178155 2.499744 12 H 4.296141 2.178155 2.499748 3.487797 4.194490 13 C 3.331437 2.929062 3.316677 2.482286 2.702603 14 H 4.257609 3.301787 3.399730 2.696392 2.450797 15 H 3.356274 3.936383 4.378848 3.443840 3.690088 16 C 3.882624 2.482286 2.702595 2.929072 3.316705 17 H 4.909138 2.696407 2.450803 3.301820 3.399787 18 H 4.152463 3.443838 3.690085 3.936384 4.378872 19 O 4.259826 1.424969 2.040217 2.363282 3.097904 20 O 3.507097 2.363283 3.097919 1.424969 2.040220 21 C 3.807449 2.307385 3.103725 2.307387 3.103719 22 H 4.800694 3.159017 3.730209 3.159015 3.730196 23 H 3.244603 2.904990 3.866316 2.904997 3.866318 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201507 3.503909 0.000000 14 H 2.532279 4.192045 1.097449 0.000000 15 H 2.510973 4.180605 1.094137 1.759818 0.000000 16 C 3.503909 2.201507 1.555979 2.200183 2.199388 17 H 4.192060 2.532276 2.200184 2.337058 2.926501 18 H 4.180589 2.510975 2.199388 2.926514 2.339473 19 O 4.312078 2.769299 4.234154 4.658129 5.179898 20 O 2.769301 4.312061 3.790582 4.043747 4.634583 21 C 3.881678 3.881656 4.528642 4.959460 5.384025 22 H 4.761839 4.761824 5.524539 5.844888 6.414139 23 H 3.995683 3.995642 4.764410 5.386778 5.460774 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759819 0.000000 19 O 3.790585 4.043756 4.634583 0.000000 20 O 4.234154 4.658158 5.179881 2.287651 0.000000 21 C 4.528640 4.959475 5.384009 1.413533 1.413534 22 H 5.524540 5.844908 6.414128 2.049526 2.049529 23 H 4.764399 5.386780 5.460744 2.073096 2.073095 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 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 -0.632214 0.669356 1.479909 2 6 0 -0.731368 1.294554 0.107874 3 6 0 -0.731382 -1.294556 0.107841 4 6 0 -0.632224 -0.669393 1.479893 5 1 0 -0.566523 1.277734 2.377890 6 1 0 -0.566542 -1.277795 2.377858 7 6 0 0.440416 0.776908 -0.763532 8 1 0 0.349278 1.187816 -1.776637 9 6 0 0.440415 -0.776899 -0.763543 10 1 0 0.349292 -1.187793 -1.776655 11 1 0 -0.712573 -2.387805 0.141974 12 1 0 -0.712549 2.387802 0.142033 13 6 0 -2.034370 -0.777976 -0.570723 14 1 0 -2.094655 -1.168495 -1.594566 15 1 0 -2.901522 -1.169732 -0.030621 16 6 0 -2.034368 0.778003 -0.570693 17 1 0 -2.094673 1.168564 -1.594519 18 1 0 -2.901507 1.169741 -0.030556 19 8 0 1.726699 1.143825 -0.272222 20 8 0 1.726687 -1.143826 -0.272213 21 6 0 2.344549 -0.000001 0.282755 22 1 0 3.404968 -0.000006 0.002774 23 1 0 2.243192 0.000002 1.377818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406875 1.1622975 1.0592407 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.194710391737 1.264898784138 2.796623465381 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 -1.194710391737 1.264898784138 2.796623465381 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 -1.194710391737 1.264898784138 2.796623465381 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.194710391737 1.264898784138 2.796623465381 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.382084304478 2.446353202685 0.203851855553 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 -1.382084304478 2.446353202685 0.203851855553 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 -1.382084304478 2.446353202685 0.203851855553 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.382084304478 2.446353202685 0.203851855553 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.382111474007 -2.446357008638 0.203790772700 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 -1.382111474007 -2.446357008638 0.203790772700 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 -1.382111474007 -2.446357008638 0.203790772700 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.382111474007 -2.446357008638 0.203790772700 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.194729516566 -1.264969520330 2.796592540382 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 -1.194729516566 -1.264969520330 2.796592540382 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 -1.194729516566 -1.264969520330 2.796592540382 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.194729516566 -1.264969520330 2.796592540382 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.070572589547 2.414566405448 4.493560399756 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 -1.070572589547 2.414566405448 4.493560399756 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -1.070609754038 -2.414681664463 4.493500901009 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 -1.070609754038 -2.414681664463 4.493500901009 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 0.832265705471 1.468142656248 -1.442867014639 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 0.832265705471 1.468142656248 -1.442867014639 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 0.832265705471 1.468142656248 -1.442867014639 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 0.832265705471 1.468142656248 -1.442867014639 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.660040242769 2.244647033830 -3.357357093404 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.660040242769 2.244647033830 -3.357357093404 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 0.832263745173 -1.468126237994 -1.442886918903 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 0.832263745173 -1.468126237994 -1.442886918903 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 0.832263745173 -1.468126237994 -1.442886918903 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 0.832263745173 -1.468126237994 -1.442886918903 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.660065677425 -2.244603592619 -3.357391062758 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.660065677425 -2.244603592619 -3.357391062758 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.346568722577 -4.512297490390 0.268291456962 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.346568722577 -4.512297490390 0.268291456962 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.346522991487 4.512291488938 0.268403582199 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.346522991487 4.512291488938 0.268403582199 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.844402507103 -1.470160773447 -1.078510748831 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.844402507103 -1.470160773447 -1.078510748831 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.844402507103 -1.470160773447 -1.078510748831 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.844402507103 -1.470160773447 -1.078510748831 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.958325150509 -2.208135424262 -3.013293944159 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.958325150509 -2.208135424262 -3.013293944159 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.483081100019 -2.210473797833 -0.057864769585 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.483081100019 -2.210473797833 -0.057864769585 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.844398791288 1.470213331055 -1.078453490267 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.844398791288 1.470213331055 -1.078453490267 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.844398791288 1.470213331055 -1.078453490267 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.844398791288 1.470213331055 -1.078453490267 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.958358527921 2.208265051866 -3.013204828291 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.958358527921 2.208265051866 -3.013204828291 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.483052991673 2.210490091297 -0.057742531859 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.483052991673 2.210490091297 -0.057742531859 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.262987387759 2.161515987023 -0.514424620898 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 3.262987387759 2.161515987023 -0.514424620898 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 3.262987387759 2.161515987023 -0.514424620898 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.262987387759 2.161515987023 -0.514424620898 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.262966091166 -2.161518116700 -0.514408103362 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.262966091166 -2.161518116700 -0.514408103362 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.262966091166 -2.161518116700 -0.514408103362 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.262966091166 -2.161518116700 -0.514408103362 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.430554799561 -0.000001738051 0.534329316272 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.430554799561 -0.000001738051 0.534329316272 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.430554799561 -0.000001738051 0.534329316272 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.430554799561 -0.000001738051 0.534329316272 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.434456726890 -0.000010566853 0.005241745121 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.434456726890 -0.000010566853 0.005241745121 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.239017759121 0.000003328468 2.603699273196 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 4.239017759121 0.000003328468 2.603699273196 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 674.9066265076 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: "H:\Computation TS\Excercie_2\chloe_hahah.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=164757868. 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) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.23D-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. 53 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= 3.35D-13 8.48D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.75D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 403 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 0.70833 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 -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 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 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 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 -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 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 -0.00007 0.00025 0.00091 0.00003 -0.00294 7 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 8 3PY 0.00002 -0.00006 0.00012 -0.00040 0.00207 9 3PZ 0.00000 -0.00019 -0.00044 -0.00042 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 0.00004 0.00138 -0.00137 17 2S 0.00005 0.00005 0.00017 -0.00022 0.00041 18 2PX 0.00005 0.00005 -0.00002 -0.00008 -0.00020 19 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 20 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 21 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 22 3PX -0.00019 -0.00029 -0.00020 0.00182 -0.00267 23 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 24 3PZ -0.00008 -0.00027 -0.00051 -0.00050 0.00020 25 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 26 4YY 0.00003 0.00001 0.00001 -0.00011 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47 2S -0.00001 -0.00006 -0.00010 -0.00028 -0.00057 48 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 49 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 50 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 51 3S 0.00010 0.00024 0.00091 0.00003 0.00294 52 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 53 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 54 3PZ -0.00002 -0.00019 -0.00044 -0.00041 -0.00107 55 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 56 4YY -0.00003 0.00001 -0.00004 -0.00009 -0.00020 57 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 58 4XY 0.00002 -0.00001 -0.00001 0.00006 0.00009 59 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 60 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 61 5 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 62 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 63 6 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 64 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 65 7 C 1S 0.00001 -0.00001 -0.00018 0.70236 -0.70242 66 2S 0.00012 0.00017 -0.00039 0.03514 -0.03645 67 2PX 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2S -0.01462 0.00291 0.03109 0.00342 -0.00011 173 2PX 0.00370 -0.00311 0.01636 0.00150 -0.00013 174 2PY 0.00831 0.00918 0.01948 0.01151 -0.00046 175 2PZ 0.00244 0.00122 0.01318 -0.00497 0.00003 176 3S -0.06155 0.00160 0.02324 0.00061 0.00003 177 3PX -0.00389 -0.00121 0.00681 0.00253 -0.00044 178 3PY -0.00257 0.00444 0.00000 0.00933 -0.00032 179 3PZ -0.00282 0.00269 0.00544 0.00855 -0.00013 180 4XX -0.00186 -0.00104 0.00065 0.00132 0.00004 181 4YY 0.00645 0.00193 -0.00104 0.00255 -0.00013 182 4ZZ -0.00143 0.00084 0.00002 -0.00133 -0.00003 183 4XY 0.00075 0.00046 0.00100 0.00092 0.00000 184 4XZ 0.00009 -0.00004 0.00059 0.00021 0.00000 185 4YZ 0.00093 0.00085 0.00095 0.00104 -0.00004 186 22 H 1S -0.00211 -0.00432 -0.00042 0.00056 0.00013 187 2S -0.00475 -0.01643 -0.00340 0.00293 0.00094 188 23 H 1S -0.00163 0.00051 -0.00043 -0.00665 -0.00001 189 2S -0.00257 0.00347 -0.00319 -0.03076 -0.00029 166 167 168 169 170 166 4YY 0.00279 167 4ZZ -0.00003 0.00070 168 4XY 0.00000 0.00000 0.00149 169 4XZ 0.00000 0.00000 0.00000 0.00051 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 171 21 C 1S -0.00017 0.00000 -0.00007 -0.00001 -0.00008 172 2S 0.00283 -0.00001 0.00073 0.00012 0.00085 173 2PX 0.00197 0.00005 0.00002 0.00001 0.00059 174 2PY 0.00172 -0.00002 0.00023 0.00011 0.00083 175 2PZ 0.00158 -0.00003 0.00034 0.00004 0.00008 176 3S 0.00292 0.00055 0.00026 0.00003 0.00027 177 3PX 0.00084 0.00017 0.00013 0.00006 0.00011 178 3PY 0.00007 0.00041 0.00004 -0.00001 0.00005 179 3PZ 0.00072 -0.00017 0.00008 0.00003 0.00028 180 4XX 0.00001 -0.00003 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00004 0.00010 182 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00001 183 4XY 0.00013 -0.00003 -0.00001 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00016 0.00000 0.00005 -0.00001 0.00001 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00031 -0.00021 -0.00002 -0.00001 0.00001 188 23 H 1S 0.00000 0.00007 0.00000 0.00002 0.00002 189 2S -0.00015 0.00059 0.00001 0.00008 -0.00017 171 172 173 174 175 171 21 C 1S 2.04972 172 2S -0.01420 0.34268 173 2PX 0.00000 0.00000 0.41914 174 2PY 0.00000 0.00000 0.00000 0.29689 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42928 176 3S -0.02726 0.20711 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08616 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04079 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07950 180 4XX -0.00139 0.00004 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00730 0.00000 0.00000 0.00000 182 4ZZ -0.00138 -0.00064 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00188 0.03339 0.09340 0.00000 0.00844 187 2S -0.00118 0.01769 0.05547 0.00000 0.00671 188 23 H 1S -0.00187 0.03259 0.00157 0.00000 0.09857 189 2S -0.00088 0.01357 0.00143 0.00000 0.06143 176 177 178 179 180 176 3S 0.22567 177 3PX 0.00000 0.06214 178 3PY 0.00000 0.00000 0.03024 179 3PZ 0.00000 0.00000 0.00000 0.05861 180 4XX 0.00065 0.00000 0.00000 0.00000 0.00322 181 4YY -0.00792 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00241 0.00000 0.00000 0.00000 -0.00052 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03715 0.04716 0.00000 0.00160 0.00832 187 2S 0.01807 0.03907 0.00000 0.00171 0.00858 188 23 H 1S 0.04386 0.00030 0.00000 0.04249 -0.00135 189 2S 0.02775 0.00058 0.00000 0.02890 -0.00532 181 182 183 184 185 181 4YY 0.00366 182 4ZZ -0.00056 0.00368 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00109 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00284 186 22 H 1S -0.00135 -0.00150 0.00000 0.00128 0.00000 187 2S -0.00219 -0.00524 0.00000 0.00027 0.00000 188 23 H 1S -0.00155 0.00960 0.00000 0.00009 0.00000 189 2S -0.00366 0.01072 0.00000 -0.00001 0.00000 186 187 188 189 186 22 H 1S 0.22445 187 2S 0.11699 0.16893 188 23 H 1S -0.00073 -0.01212 0.22463 189 2S -0.01242 -0.04459 0.12338 0.20222 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.70555 3 2PX 0.57244 4 2PY 0.76837 5 2PZ 0.71952 6 3S 0.52502 7 3PX 0.42257 8 3PY 0.19649 9 3PZ 0.20269 10 4XX -0.02404 11 4YY 0.00293 12 4ZZ 0.00779 13 4XY 0.00574 14 4XZ 0.00254 15 4YZ 0.01428 16 2 C 1S 1.99291 17 2S 0.68139 18 2PX 0.68370 19 2PY 0.72317 20 2PZ 0.69257 21 3S 0.58887 22 3PX 0.23186 23 3PY 0.29443 24 3PZ 0.23490 25 4XX -0.00571 26 4YY 0.01097 27 4ZZ -0.00379 28 4XY 0.00546 29 4XZ 0.01077 30 4YZ 0.00647 31 3 C 1S 1.99291 32 2S 0.68139 33 2PX 0.68370 34 2PY 0.72317 35 2PZ 0.69257 36 3S 0.58887 37 3PX 0.23186 38 3PY 0.29443 39 3PZ 0.23490 40 4XX -0.00571 41 4YY 0.01097 42 4ZZ -0.00379 43 4XY 0.00546 44 4XZ 0.01077 45 4YZ 0.00647 46 4 C 1S 1.99210 47 2S 0.70555 48 2PX 0.57244 49 2PY 0.76838 50 2PZ 0.71952 51 3S 0.52502 52 3PX 0.42257 53 3PY 0.19649 54 3PZ 0.20268 55 4XX -0.02404 56 4YY 0.00293 57 4ZZ 0.00779 58 4XY 0.00574 59 4XZ 0.00254 60 4YZ 0.01428 61 5 H 1S 0.53063 62 2S 0.33829 63 6 H 1S 0.53063 64 2S 0.33829 65 7 C 1S 1.99261 66 2S 0.69756 67 2PX 0.60435 68 2PY 0.70764 69 2PZ 0.71347 70 3S 0.48199 71 3PX 0.13255 72 3PY 0.23491 73 3PZ 0.25930 74 4XX 0.00637 75 4YY -0.00086 76 4ZZ 0.00668 77 4XY 0.01078 78 4XZ 0.01509 79 4YZ 0.00783 80 8 H 1S 0.53916 81 2S 0.32744 82 9 C 1S 1.99261 83 2S 0.69756 84 2PX 0.60435 85 2PY 0.70764 86 2PZ 0.71347 87 3S 0.48199 88 3PX 0.13255 89 3PY 0.23491 90 3PZ 0.25930 91 4XX 0.00637 92 4YY -0.00086 93 4ZZ 0.00668 94 4XY 0.01078 95 4XZ 0.01509 96 4YZ 0.00783 97 10 H 1S 0.53916 98 2S 0.32744 99 11 H 1S 0.53453 100 2S 0.33361 101 12 H 1S 0.53453 102 2S 0.33361 103 13 C 1S 1.99223 104 2S 0.68010 105 2PX 0.69711 106 2PY 0.68298 107 2PZ 0.71298 108 3S 0.59657 109 3PX 0.29641 110 3PY 0.27492 111 3PZ 0.31778 112 4XX 0.00155 113 4YY -0.00242 114 4ZZ 0.00533 115 4XY 0.00710 116 4XZ 0.00687 117 4YZ 0.00696 118 14 H 1S 0.53121 119 2S 0.33293 120 15 H 1S 0.53091 121 2S 0.32221 122 16 C 1S 1.99223 123 2S 0.68010 124 2PX 0.69711 125 2PY 0.68298 126 2PZ 0.71298 127 3S 0.59657 128 3PX 0.29641 129 3PY 0.27492 130 3PZ 0.31778 131 4XX 0.00155 132 4YY -0.00242 133 4ZZ 0.00533 134 4XY 0.00710 135 4XZ 0.00687 136 4YZ 0.00696 137 17 H 1S 0.53121 138 2S 0.33292 139 18 H 1S 0.53091 140 2S 0.32221 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 O 1S 1.99232 157 2S 0.89334 158 2PX 0.87749 159 2PY 0.96182 160 2PZ 1.07858 161 3S 1.01987 162 3PX 0.47568 163 3PY 0.56538 164 3PZ 0.63507 165 4XX 0.00631 166 4YY -0.00268 167 4ZZ -0.01086 168 4XY 0.00775 169 4XZ 0.00335 170 4YZ 0.00529 171 21 C 1S 1.99195 172 2S 0.70945 173 2PX 0.71839 174 2PY 0.53872 175 2PZ 0.73217 176 3S 0.44131 177 3PX 0.23053 178 3PY 0.10518 179 3PZ 0.24303 180 4XX 0.01302 181 4YY 0.00460 182 4ZZ 0.01385 183 4XY 0.01904 184 4XZ 0.00722 185 4YZ 0.02011 186 22 H 1S 0.54209 187 2S 0.31911 188 23 H 1S 0.54247 189 2S 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941698 0.360506 -0.045469 0.664726 0.367828 -0.047095 2 C 0.360506 5.082384 0.008009 -0.045469 -0.042708 0.005446 3 C -0.045469 0.008009 5.082383 0.360505 0.005446 -0.042708 4 C 0.664726 -0.045469 0.360505 4.941696 -0.047095 0.367828 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.006758 6 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 0.592201 7 C -0.026687 0.343218 -0.048107 -0.028432 0.002309 0.000063 8 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 0.000019 9 C -0.028431 -0.048107 0.343219 -0.026687 0.000063 0.002309 10 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000173 11 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 -0.005661 12 H -0.036686 0.369219 0.000148 0.006232 -0.005661 -0.000137 13 C -0.030771 -0.043914 0.327552 -0.029883 -0.000116 0.003026 14 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000170 15 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 0.000506 16 C -0.029883 0.327552 -0.043914 -0.030771 0.003026 -0.000116 17 H 0.005205 -0.036318 0.001133 0.000968 -0.000170 0.000018 18 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.000009 19 O 0.005344 -0.049861 0.000024 -0.000935 0.000132 -0.000027 20 O -0.000935 0.000023 -0.049862 0.005344 -0.000027 0.000132 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 23 H 0.001423 0.002649 0.002649 0.001422 0.000313 0.000313 7 8 9 10 11 12 1 C -0.026687 0.005960 -0.028431 0.000872 0.006232 -0.036686 2 C 0.343218 -0.064674 -0.048107 0.002838 0.000148 0.369219 3 C -0.048107 0.002838 0.343219 -0.064674 0.369219 0.000148 4 C -0.028432 0.000872 -0.026687 0.005960 -0.036686 0.006232 5 H 0.002309 -0.000173 0.000063 0.000019 -0.000137 -0.005661 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005661 -0.000137 7 C 4.892629 0.365726 0.331143 -0.034798 0.005480 -0.037270 8 H 0.365726 0.627300 -0.034798 -0.005568 -0.000193 -0.003932 9 C 0.331143 -0.034798 4.892629 0.365725 -0.037270 0.005480 10 H -0.034798 -0.005568 0.365725 0.627301 -0.003932 -0.000193 11 H 0.005480 -0.000193 -0.037270 -0.003932 0.606830 0.000001 12 H -0.037270 -0.003932 0.005480 -0.000193 0.000001 0.606830 13 C -0.016249 0.000491 -0.033795 0.000160 -0.036562 0.005288 14 H 0.001435 -0.000441 -0.005205 0.006535 -0.001858 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033794 0.000160 -0.016249 0.000491 0.005288 -0.036562 17 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001859 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O 0.246287 -0.041649 -0.036361 0.002296 -0.000065 0.000432 20 O -0.036360 0.002296 0.246286 -0.041649 0.000432 -0.000065 21 C -0.059601 0.006309 -0.059602 0.006308 -0.000365 -0.000365 22 H 0.003252 0.000260 0.003252 0.000260 -0.000004 -0.000004 23 H 0.001235 -0.000527 0.001235 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030771 0.000968 0.002201 -0.029883 0.005205 -0.004543 2 C -0.043914 0.001133 0.001518 0.327552 -0.036318 -0.025572 3 C 0.327552 -0.036319 -0.025572 -0.043914 0.001133 0.001518 4 C -0.029883 0.005205 -0.004543 -0.030771 0.000968 0.002201 5 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016249 0.001435 0.000220 -0.033794 -0.005205 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033795 -0.005205 0.003783 -0.016249 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036562 -0.001858 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001859 -0.002562 13 C 5.111680 0.360620 0.367223 0.351543 -0.032473 -0.030269 14 H 0.360620 0.605968 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367223 -0.036783 0.583397 -0.030269 0.004279 -0.009863 16 C 0.351543 -0.032473 -0.030269 5.111681 0.360620 0.367222 17 H -0.032473 -0.008683 0.004279 0.360620 0.605967 -0.036783 18 H -0.030269 0.004279 -0.009863 0.367222 -0.036783 0.583397 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.000368 0.001423 2 C -0.049861 0.000023 0.000408 -0.000444 0.002649 3 C 0.000024 -0.049862 0.000408 -0.000444 0.002649 4 C -0.000935 0.005344 0.001171 0.000368 0.001422 5 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 6 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 7 C 0.246287 -0.036360 -0.059601 0.003252 0.001235 8 H -0.041649 0.002296 0.006309 0.000260 -0.000527 9 C -0.036361 0.246286 -0.059602 0.003252 0.001235 10 H 0.002296 -0.041649 0.006308 0.000260 -0.000527 11 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 12 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 13 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 18 H -0.000061 0.000001 0.000002 0.000000 0.000001 19 O 8.247637 -0.048661 0.264798 -0.034085 -0.049625 20 O -0.048661 8.247639 0.264797 -0.034085 -0.049626 21 C 0.264798 0.264797 4.639604 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627352 -0.069858 23 H -0.049625 -0.049626 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113999 2 C -0.147983 3 C -0.147983 4 C -0.113996 5 H 0.131078 6 H 0.131078 7 C 0.129724 8 H 0.133402 9 C 0.129724 10 H 0.133402 11 H 0.131865 12 H 0.131865 13 C -0.276459 14 H 0.135870 15 H 0.146875 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 O -0.508716 20 O -0.508717 21 C 0.211413 22 H 0.138806 23 H 0.126466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017079 2 C -0.016118 3 C -0.016118 4 C 0.017082 7 C 0.263126 9 C 0.263126 13 C 0.006286 16 C 0.006286 19 O -0.508716 20 O -0.508717 21 C 0.476685 APT charges: 1 1 C -0.035102 2 C 0.049084 3 C 0.049086 4 C -0.035100 5 H 0.011831 6 H 0.011830 7 C 0.434934 8 H -0.070860 9 C 0.434933 10 H -0.070862 11 H -0.043183 12 H -0.043183 13 C 0.091033 14 H -0.042335 15 H -0.040329 16 C 0.091033 17 H -0.042335 18 H -0.040329 19 O -0.688287 20 O -0.688288 21 C 0.839483 22 H -0.079992 23 H -0.093062 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023271 2 C 0.005901 3 C 0.005903 4 C -0.023270 7 C 0.364074 9 C 0.364071 13 C 0.008369 16 C 0.008369 19 O -0.688287 20 O -0.688288 21 C 0.666430 Electronic spatial extent (au): = 1343.1038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= -0.0001 ZZZ= -1.2827 XYY= -6.8158 XXY= -0.0001 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7027 YYYY= -445.6100 ZZZZ= -349.6682 XXXY= -0.0001 XXXZ= 5.4138 YYYX= 0.0002 YYYZ= -0.0002 ZZZX= -2.3190 ZZZY= -0.0001 XXYY= -250.0532 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0001 YYXZ= -0.8283 ZZXY= -0.0001 N-N= 6.749066265076D+02 E-N=-2.515053782086D+03 KE= 4.960199759436D+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 -10.237544 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 2.271091 13 O -0.988643 2.734628 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496208 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188452 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470879 28 O -0.425411 1.185421 29 O -0.410119 1.247951 30 O -0.400080 1.349450 31 O -0.392427 1.552674 32 O -0.380534 1.272571 33 O -0.377141 1.418578 34 O -0.348714 1.567188 35 O -0.344940 1.574099 36 O -0.325571 2.237087 37 O -0.309059 1.459702 38 O -0.302317 1.580023 39 O -0.261941 1.612203 40 O -0.257652 2.138168 41 O -0.232181 1.732970 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288848 45 V 0.116761 0.925706 46 V 0.126804 1.647529 47 V 0.139418 1.036993 48 V 0.145294 1.227535 49 V 0.145501 1.326053 50 V 0.161939 1.279273 51 V 0.163583 1.437121 52 V 0.165199 1.462192 53 V 0.184129 1.231465 54 V 0.185444 1.244470 55 V 0.195132 1.330528 56 V 0.206792 1.720922 57 V 0.211610 1.642425 58 V 0.224739 1.678888 59 V 0.228396 1.345006 60 V 0.238405 2.262708 61 V 0.239834 1.342937 62 V 0.256816 1.671845 63 V 0.284357 1.908816 64 V 0.316901 2.134023 65 V 0.344926 1.940992 66 V 0.412314 2.084171 67 V 0.414580 2.306808 68 V 0.482693 1.591793 69 V 0.507010 2.120538 70 V 0.527164 1.955139 71 V 0.535601 1.884546 72 V 0.540798 2.627002 73 V 0.559943 2.117040 74 V 0.564685 2.336904 75 V 0.581442 1.864691 76 V 0.596312 2.428201 77 V 0.607635 2.275309 78 V 0.616797 2.488708 79 V 0.637086 2.072864 80 V 0.639006 2.727390 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258097 84 V 0.708335 2.306678 85 V 0.730287 2.110505 86 V 0.752589 2.250408 87 V 0.794190 2.417481 88 V 0.802983 2.483149 89 V 0.817738 2.356044 90 V 0.825673 2.815878 91 V 0.838850 2.570427 92 V 0.841881 2.706109 93 V 0.854249 2.520588 94 V 0.856024 2.398287 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888610 2.396608 98 V 0.889500 2.818866 99 V 0.899358 2.612436 100 V 0.919023 2.545507 101 V 0.931548 2.697233 102 V 0.948392 2.792774 103 V 0.962358 2.762708 104 V 0.964049 2.503741 105 V 0.977223 2.597606 106 V 1.008643 2.595915 107 V 1.070069 2.655763 108 V 1.107316 2.604106 109 V 1.108403 2.749576 110 V 1.147202 2.600382 111 V 1.178598 2.470603 112 V 1.195583 2.769835 113 V 1.215934 2.252885 114 V 1.272005 2.385673 115 V 1.284792 2.421369 116 V 1.300879 2.671125 117 V 1.385274 2.960369 118 V 1.393039 2.854087 119 V 1.479626 2.625837 120 V 1.495971 2.645313 121 V 1.503248 2.698775 122 V 1.566465 2.836014 123 V 1.618788 2.806168 124 V 1.636166 2.820496 125 V 1.681341 2.894474 126 V 1.707063 3.007276 127 V 1.707863 2.953002 128 V 1.712531 3.023378 129 V 1.746573 3.099277 130 V 1.749883 3.004562 131 V 1.761733 3.038214 132 V 1.798944 3.075328 133 V 1.834617 3.160424 134 V 1.851491 3.053067 135 V 1.865302 3.147533 136 V 1.878027 3.566520 137 V 1.928308 3.416689 138 V 1.957435 3.268097 139 V 1.959291 3.421992 140 V 1.999321 3.447027 141 V 2.013071 3.952876 142 V 2.026601 3.614265 143 V 2.043208 3.410281 144 V 2.045764 3.629240 145 V 2.059921 3.704474 146 V 2.110503 3.472697 147 V 2.117960 3.452021 148 V 2.137187 3.626203 149 V 2.218586 3.817087 150 V 2.222345 3.630896 151 V 2.245368 3.718383 152 V 2.250940 3.954297 153 V 2.282065 3.635578 154 V 2.285167 3.656072 155 V 2.310644 3.676158 156 V 2.364173 3.797313 157 V 2.417372 3.754905 158 V 2.420579 3.906937 159 V 2.446787 3.920771 160 V 2.454274 3.866001 161 V 2.483784 3.936187 162 V 2.494379 3.967508 163 V 2.546862 4.033789 164 V 2.589886 4.107258 165 V 2.630360 4.334967 166 V 2.667283 4.166695 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172212 170 V 2.702999 4.205268 171 V 2.743157 4.380076 172 V 2.819706 4.336332 173 V 2.843540 4.520622 174 V 2.878589 4.677369 175 V 2.888331 4.567136 176 V 2.937284 4.677535 177 V 2.970389 4.504518 178 V 3.145814 5.105369 179 V 4.028667 10.807891 180 V 4.182259 10.211086 181 V 4.204136 10.679780 182 V 4.275298 10.184721 183 V 4.293749 10.399078 184 V 4.418463 10.691720 185 V 4.422060 10.511257 186 V 4.564749 10.565205 187 V 4.570098 10.684283 188 V 4.723816 11.154863 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199759436D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.204 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 --- -5.8840 -0.0008 -0.0005 0.0008 8.7551 9.7008 Low frequencies --- 82.0106 179.8703 221.6563 Diagonal vibrational polarizability: 11.8386183 3.6653033 7.4610432 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 179.8657 221.6558 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1522 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 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 3 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 4 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 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 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 8 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 9 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 10 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 11 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 12 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 13 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 14 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 15 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 16 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 17 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 18 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 19 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 20 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 21 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 22 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 4 5 6 A A A Frequencies -- 223.0785 340.8101 349.4032 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9132 0.1465 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 -0.02 0.00 -0.11 -0.06 0.05 0.04 -0.03 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 0.20 0.00 -0.12 0.04 0.06 -0.03 0.12 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 6 0.00 0.00 -0.06 0.06 0.18 0.05 -0.08 0.01 0.04 8 1 0.14 0.01 -0.07 0.05 0.27 0.09 -0.12 0.00 0.04 9 6 0.00 0.00 -0.06 -0.06 0.18 -0.05 -0.08 -0.01 0.04 10 1 0.14 -0.01 -0.07 -0.05 0.27 -0.09 -0.12 0.00 0.04 11 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 -0.04 0.00 0.08 12 1 -0.02 0.00 -0.12 -0.29 0.06 0.03 -0.04 0.00 0.08 13 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 0.09 0.00 -0.13 14 1 -0.21 0.00 0.05 0.16 -0.12 -0.06 0.34 0.00 -0.15 15 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 -0.05 0.00 -0.35 16 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 0.09 0.00 -0.13 17 1 -0.21 0.00 0.05 -0.16 -0.12 0.06 0.34 0.00 -0.15 18 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 -0.05 0.00 -0.35 19 8 -0.10 0.02 0.20 0.21 -0.04 -0.10 -0.07 0.00 -0.01 20 8 -0.10 -0.02 0.20 -0.21 -0.04 0.10 -0.07 0.00 -0.01 21 6 0.01 0.00 0.04 0.00 -0.12 0.00 -0.08 0.00 -0.02 22 1 -0.04 0.00 -0.18 0.00 -0.32 0.00 -0.08 0.00 -0.02 23 1 0.25 0.00 0.06 0.00 -0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 408.3576 482.8101 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 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 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 3 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 4 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 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 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 8 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 9 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 10 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 11 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 12 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 13 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 14 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 15 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 16 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.04 17 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 18 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 19 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 20 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 21 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3394 652.8396 733.9143 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7862 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 -0.02 0.30 0.00 -0.15 0.07 -0.03 0.01 0.03 0.01 3 6 -0.02 -0.30 0.00 0.15 0.07 0.03 0.01 -0.03 0.01 4 6 -0.04 -0.01 -0.23 -0.16 -0.10 0.07 0.13 0.00 -0.03 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 6 -0.08 0.05 0.19 -0.06 0.09 -0.06 -0.04 -0.01 0.05 8 1 -0.07 -0.17 0.10 0.00 0.05 -0.08 -0.02 -0.05 0.03 9 6 -0.08 -0.05 0.19 0.06 0.09 0.06 -0.04 0.01 0.05 10 1 -0.07 0.17 0.10 0.00 0.05 0.08 -0.02 0.05 0.03 11 1 -0.06 -0.30 0.04 0.13 0.06 -0.16 0.01 -0.03 0.01 12 1 -0.06 0.30 0.04 -0.13 0.06 0.16 0.01 0.03 0.01 13 6 0.12 -0.04 0.07 0.17 0.08 0.08 -0.07 -0.01 -0.03 14 1 -0.04 0.03 0.05 0.12 -0.02 0.12 0.03 0.01 -0.05 15 1 0.09 0.09 0.11 0.28 -0.01 0.19 -0.09 -0.06 -0.11 16 6 0.12 0.04 0.07 -0.17 0.08 -0.08 -0.07 0.01 -0.03 17 1 -0.04 -0.03 0.05 -0.12 -0.02 -0.12 0.03 -0.01 -0.05 18 1 0.09 -0.09 0.11 -0.28 -0.01 -0.19 -0.09 0.06 -0.11 19 8 0.01 -0.01 -0.03 -0.04 -0.07 -0.03 0.00 -0.06 -0.01 20 8 0.01 0.01 -0.03 0.04 -0.07 0.03 0.00 0.06 -0.01 21 6 0.00 0.00 -0.01 0.00 -0.08 0.00 0.03 0.00 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 -0.04 0.00 0.06 0.00 0.03 13 14 15 A A A Frequencies -- 744.3302 791.6759 812.5852 Red. masses -- 7.1266 2.1583 4.8431 Frc consts -- 2.3263 0.7970 1.8841 IR Inten -- 3.8491 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 -0.02 0.05 0.02 0.05 -0.10 -0.05 0.06 0.04 -0.03 3 6 -0.02 -0.05 0.02 0.05 0.10 -0.05 -0.06 0.04 0.03 4 6 0.08 0.00 0.01 0.02 0.00 -0.01 0.05 -0.04 0.08 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 6 0.08 0.14 0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 8 1 0.00 0.01 -0.02 -0.11 -0.23 0.09 -0.06 0.23 -0.09 9 6 0.08 -0.14 0.03 -0.02 0.08 0.15 0.03 0.20 0.09 10 1 0.00 -0.01 -0.02 -0.11 0.23 0.09 0.06 0.23 0.09 11 1 -0.13 -0.05 0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 12 1 -0.13 0.05 0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 13 6 -0.06 0.00 -0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 14 1 -0.01 0.01 -0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 15 1 -0.08 -0.02 -0.07 0.19 0.20 0.32 -0.29 0.05 -0.18 16 6 -0.06 0.00 -0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 17 1 -0.01 -0.01 -0.03 -0.31 0.24 0.05 0.06 0.03 0.09 18 1 -0.08 0.02 -0.07 0.19 -0.20 0.32 0.29 0.05 0.18 19 8 0.05 0.40 0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 20 8 0.05 -0.40 0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 21 6 -0.15 0.00 -0.13 -0.04 0.00 -0.03 0.00 -0.03 0.00 22 1 -0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 -0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7068 859.3933 865.8219 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1445 9.1979 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 0.03 0.12 0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 3 6 0.03 -0.12 0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 4 6 0.00 -0.01 0.10 0.02 -0.04 -0.13 0.04 0.00 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 6 0.00 0.06 -0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 8 1 0.05 0.13 -0.05 0.15 -0.23 -0.26 0.02 0.17 0.00 9 6 0.00 -0.06 -0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 10 1 0.05 -0.13 -0.05 -0.15 -0.23 0.26 0.02 -0.17 0.00 11 1 0.08 -0.12 0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 12 1 0.08 0.12 0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 13 6 -0.02 -0.09 -0.11 0.03 -0.05 0.01 0.10 0.13 0.00 14 1 -0.37 -0.35 0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 15 1 0.04 0.24 0.23 0.09 -0.12 0.06 0.11 0.34 0.17 16 6 -0.02 0.09 -0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 17 1 -0.37 0.35 0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 18 1 0.04 -0.24 0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 19 8 0.00 -0.03 0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 20 8 0.00 0.03 0.01 0.02 0.01 -0.02 0.02 0.02 0.00 21 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.02 22 1 0.00 0.00 -0.02 0.00 -0.03 0.00 0.02 0.00 0.00 23 1 0.05 0.00 0.01 0.00 0.01 0.00 0.06 0.00 0.02 19 20 21 A A A Frequencies -- 916.2203 959.8042 971.3700 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2335 0.0114 0.7732 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 0.10 0.06 -0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 3 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 4 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 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 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 8 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 9 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 0.01 10 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 11 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 12 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 13 6 0.04 -0.02 0.12 0.01 0.07 0.02 -0.02 0.00 0.00 14 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 15 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 16 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 0.02 0.00 0.00 17 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 18 1 0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 0.02 0.05 19 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 20 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 22 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5422 999.6203 1003.2434 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8362 2.9155 1.2982 IR Inten -- 52.1185 9.9724 3.6468 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 0.05 -0.05 -0.02 0.07 -0.01 0.02 -0.09 -0.08 -0.08 3 6 -0.05 -0.05 0.02 0.07 0.01 0.02 0.09 -0.08 0.08 4 6 -0.02 0.02 -0.06 -0.01 0.01 -0.02 -0.06 0.01 -0.13 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 6 -0.11 0.05 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 8 1 -0.39 0.01 0.00 0.27 0.19 0.13 0.13 0.05 -0.01 9 6 0.11 0.05 0.00 0.22 -0.13 0.11 -0.02 0.02 0.01 10 1 0.39 0.01 0.00 0.27 -0.19 0.13 -0.13 0.05 0.01 11 1 -0.17 -0.05 0.12 -0.17 0.00 0.14 0.32 -0.07 0.27 12 1 0.17 -0.05 -0.12 -0.17 0.00 0.14 -0.32 -0.07 -0.27 13 6 0.00 0.01 0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 14 1 0.25 -0.02 0.08 -0.07 0.16 -0.05 0.12 0.14 0.01 15 1 -0.14 0.01 -0.14 0.01 -0.11 -0.01 -0.22 0.14 -0.17 16 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 0.04 0.05 -0.05 17 1 -0.25 -0.02 -0.08 -0.07 -0.16 -0.05 -0.12 0.14 -0.01 18 1 0.14 0.01 0.14 0.01 0.11 -0.01 0.22 0.14 0.17 19 8 -0.05 0.11 -0.04 -0.05 -0.15 0.01 0.02 -0.04 0.01 20 8 0.05 0.11 0.04 -0.05 0.15 0.01 -0.02 -0.04 -0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 -0.20 0.00 0.07 0.00 22 1 0.00 -0.37 0.00 -0.28 0.00 -0.25 0.00 0.11 0.00 23 1 0.00 -0.16 0.00 -0.18 0.00 -0.19 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 1035.0225 1050.6209 1055.8821 Red. masses -- 3.8594 2.7355 2.4472 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7102 7.1447 8.9833 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 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 3 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 4 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 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 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 8 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 9 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 10 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 11 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 12 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 13 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 14 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 15 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 16 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 17 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 18 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 19 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 23 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.7001 1114.8397 1140.4481 Red. masses -- 6.9742 1.7387 2.7903 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0130 0.1834 165.7578 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 -0.06 0.02 -0.01 -0.03 -0.01 0.11 -0.03 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 -0.03 0.00 0.03 -0.01 0.03 0.01 0.01 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 6 0.37 -0.03 0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 8 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 0.22 0.08 9 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 10 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 -0.22 0.08 11 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 0.23 0.00 -0.19 12 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 13 6 0.01 0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 14 1 0.00 0.05 -0.01 0.26 0.10 0.05 0.03 -0.02 0.02 15 1 0.04 -0.04 0.01 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 16 6 -0.01 0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 17 1 0.00 0.05 0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 18 1 -0.04 -0.04 -0.01 0.17 -0.13 0.18 -0.07 -0.14 -0.03 19 8 -0.18 0.08 -0.11 0.00 0.00 0.02 0.11 -0.05 0.11 20 8 0.18 0.08 0.11 0.00 0.00 -0.02 0.11 0.05 0.11 21 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 -0.24 22 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 0.34 23 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8561 1175.9761 1195.8855 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5713 14.4126 112.9462 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 0.00 0.04 0.00 0.01 0.05 0.00 0.01 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 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 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 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 8 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 9 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 10 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 11 1 0.07 -0.01 0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 12 1 0.07 0.01 0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 13 6 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 14 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 15 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 16 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 17 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 18 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 0.13 0.19 0.06 19 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 0.09 -0.01 0.03 20 8 0.01 0.01 0.01 -0.04 0.01 0.02 0.09 0.01 0.03 21 6 0.00 0.00 -0.02 0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 0.02 0.00 0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 23 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 34 35 36 A A A Frequencies -- 1212.2295 1223.0187 1262.4162 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 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 -0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 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 0.02 0.04 0.01 0.00 0.00 0.00 0.00 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 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 8 1 0.02 0.02 0.01 0.01 -0.09 -0.03 0.10 0.17 0.03 9 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 10 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 -0.10 0.17 -0.03 11 1 0.21 0.04 0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 12 1 0.21 -0.04 0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 13 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 14 1 -0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 0.30 -0.08 15 1 0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 -0.38 0.01 16 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 17 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 0.30 0.08 18 1 0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 -0.38 -0.01 19 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 -0.01 20 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.03 0.00 -0.04 0.00 0.71 0.00 0.00 0.02 0.00 23 1 0.03 0.00 0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1271.8317 1284.1747 1326.5215 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 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 3 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 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 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 8 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 9 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 10 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 11 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 12 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 13 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 14 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 15 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 16 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 17 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 18 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 20 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 21 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2452 1357.9292 1359.2495 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 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 0.01 -0.01 0.02 -0.03 0.02 0.00 0.04 -0.01 -0.10 3 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 -0.04 -0.01 0.10 4 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 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 6 0.01 0.03 0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 8 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 0.24 0.09 0.05 9 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 10 1 0.10 -0.16 0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 11 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 12 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 13 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 14 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 15 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.33 0.11 16 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 17 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.01 0.00 0.00 18 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.33 -0.11 19 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 20 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 43 44 45 A A A Frequencies -- 1369.1233 1377.1697 1416.8264 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 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 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 3 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 4 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 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 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 8 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 9 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 10 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 11 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 12 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 13 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 14 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 15 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 16 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 17 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 18 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 19 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 20 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9335 1457.1115 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 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 0.04 -0.09 -0.01 0.00 -0.01 -0.01 0.01 -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 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -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 6 0.04 -0.04 -0.01 0.05 0.02 0.01 0.01 0.00 0.00 8 1 -0.35 0.18 0.10 -0.21 -0.08 -0.01 -0.04 0.01 0.01 9 6 -0.04 -0.04 0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 10 1 0.35 0.18 -0.10 0.21 -0.08 0.01 0.04 0.01 -0.01 11 1 0.00 0.04 -0.23 -0.04 0.00 0.01 -0.01 0.01 -0.01 12 1 0.00 0.04 0.23 0.04 0.00 -0.01 0.01 0.01 0.01 13 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 14 1 -0.08 0.19 -0.07 0.01 0.02 -0.01 -0.42 -0.24 0.13 15 1 -0.01 0.07 0.04 0.02 0.00 0.03 -0.13 -0.24 -0.41 16 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 17 1 0.08 0.19 0.07 -0.01 0.02 0.01 0.42 -0.24 -0.13 18 1 0.01 0.07 -0.04 -0.02 0.00 -0.03 0.13 -0.24 0.41 19 8 0.01 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 23 1 0.00 0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1536.8575 1580.6852 1693.7272 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5876 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 -0.05 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 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 8 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 0.05 -0.02 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 10 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 0.05 0.02 -0.01 11 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 0.07 0.28 12 1 -0.02 0.01 0.01 0.00 0.00 -0.01 0.02 -0.07 0.28 13 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 15 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 16 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 18 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 0.01 0.00 0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0874 3042.4295 3046.0027 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7845 1.1444 32.8107 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 -0.01 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 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 8 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 9 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 10 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 13 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 14 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 15 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 16 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 17 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 18 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9050 3061.7881 3075.8367 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0187 102.5462 88.4837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 8 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 0.01 -0.05 0.12 9 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 10 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 0.01 0.05 0.12 11 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 12 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 13 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 14 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 0.01 0.02 15 1 0.18 0.07 -0.12 0.15 0.06 -0.10 0.02 0.01 -0.01 16 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 17 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 -0.01 0.02 18 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.08 0.00 -0.05 22 1 -0.06 0.00 0.02 0.16 0.00 -0.04 -0.89 0.00 0.25 23 1 0.00 0.00 0.05 0.01 0.00 -0.10 -0.02 0.00 0.31 58 59 60 A A A Frequencies -- 3093.4880 3098.4034 3099.9987 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4492 68.3983 10.5907 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 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 11 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 12 1 0.00 0.30 0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 13 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 14 1 0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 15 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 16 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 17 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 18 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3113.2461 3185.5555 3207.7016 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5174 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.04 -0.01 0.05 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 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379021552.736011703.80658 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 525096.6 (Joules/Mol) 125.50109 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.79 318.91 320.96 490.35 (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 1318.24 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 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.44 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 0.150370D-76 -76.822838 -176.891122 Total V=0 0.147907D+16 15.169990 34.930192 Vib (Bot) 0.372527D-90 -90.428842 -208.220104 Vib (Bot) 1 0.251040D+01 0.399742 0.920440 Vib (Bot) 2 0.111672D+01 0.047945 0.110398 Vib (Bot) 3 0.891770D+00 -0.049747 -0.114547 Vib (Bot) 4 0.885549D+00 -0.052787 -0.121547 Vib (Bot) 5 0.544555D+00 -0.263958 -0.607786 Vib (Bot) 6 0.528246D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835206 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366425D+02 1.563986 3.601210 Vib (V=0) 1 0.305970D+01 0.485679 1.118318 Vib (V=0) 2 0.172355D+01 0.236423 0.544385 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151695D+01 0.180973 0.416705 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 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 0.102373 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 0.000001359 -0.000043523 0.000021202 2 6 0.000001631 0.000024220 -0.000058515 3 6 0.000002570 -0.000024136 -0.000058452 4 6 0.000001168 0.000043336 0.000021095 5 1 0.000001128 0.000010977 0.000005536 6 1 0.000001200 -0.000010851 0.000005444 7 6 -0.000055362 -0.000082305 -0.000014542 8 1 -0.000008399 -0.000006855 0.000005032 9 6 -0.000055903 0.000082051 -0.000014080 10 1 -0.000008409 0.000006850 0.000005122 11 1 0.000002332 0.000015259 0.000005268 12 1 0.000002418 -0.000015152 0.000005278 13 6 -0.000011806 -0.000031836 0.000010916 14 1 0.000003006 0.000002682 0.000004446 15 1 0.000009846 0.000003229 -0.000003528 16 6 -0.000011419 0.000031970 0.000011254 17 1 0.000003186 -0.000002634 0.000004447 18 1 0.000009627 -0.000003255 -0.000003698 19 8 0.000045075 -0.000011910 0.000043753 20 8 0.000045431 0.000012044 0.000043479 21 6 -0.000004787 -0.000000184 -0.000061449 22 1 0.000015911 -0.000000064 0.000024652 23 1 0.000010197 0.000000088 -0.000002660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082305 RMS 0.000026847 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066716 RMS 0.000011587 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 0.32976 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= 64.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015100 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 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R5 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R6 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R9 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R12 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R13 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R14 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R15 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R16 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R17 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R18 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R20 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R21 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A4 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A5 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A7 1.91607 0.00000 0.00000 0.00002 0.00002 1.91609 A8 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A10 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A11 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A12 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A13 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A14 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A15 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A16 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A17 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A18 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A19 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A20 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A21 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A22 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A23 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A24 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A25 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A26 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A27 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A28 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A29 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A30 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A31 1.91180 0.00000 0.00000 0.00001 0.00001 1.91181 A32 1.90632 0.00000 0.00000 0.00001 0.00001 1.90633 A33 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A34 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A35 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A36 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A37 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A38 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A39 1.90631 0.00000 0.00000 0.00002 0.00002 1.90633 A40 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A41 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A42 1.86459 0.00000 0.00000 0.00004 0.00004 1.86462 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A45 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D2 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D3 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D4 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D5 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D6 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D9 -3.14071 0.00000 0.00000 0.00002 0.00002 -3.14070 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09429 0.00000 0.00000 0.00004 0.00004 3.09433 D12 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D13 -1.09631 0.00000 0.00000 -0.00001 -0.00001 -1.09633 D14 -1.03109 0.00000 0.00000 -0.00007 -0.00007 -1.03116 D15 3.10405 0.00000 0.00000 -0.00008 -0.00008 3.10397 D16 1.06149 0.00000 0.00000 -0.00013 -0.00013 1.06137 D17 1.06474 0.00000 0.00000 0.00006 0.00006 1.06481 D18 -1.08330 0.00000 0.00000 0.00006 0.00006 -1.08324 D19 -3.12586 0.00000 0.00000 0.00001 0.00001 -3.12585 D20 -0.95472 -0.00001 0.00000 -0.00006 -0.00006 -0.95478 D21 -3.07829 0.00000 0.00000 0.00001 0.00001 -3.07828 D22 1.16827 0.00000 0.00000 -0.00005 -0.00005 1.16822 D23 1.08159 -0.00001 0.00000 -0.00011 -0.00011 1.08148 D24 -1.04198 0.00000 0.00000 -0.00004 -0.00004 -1.04203 D25 -3.07861 0.00000 0.00000 -0.00010 -0.00010 -3.07871 D26 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D27 1.03917 0.00000 0.00000 0.00007 0.00007 1.03924 D28 -0.99746 0.00000 0.00000 0.00001 0.00001 -0.99744 D29 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D30 -2.14369 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D31 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D32 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D33 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D34 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D35 -0.94627 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D36 -3.09431 0.00000 0.00000 -0.00002 -0.00002 -3.09433 D37 1.09629 0.00000 0.00000 0.00003 0.00003 1.09633 D38 -3.10407 0.00000 0.00000 0.00009 0.00009 -3.10397 D39 1.03108 0.00000 0.00000 0.00009 0.00009 1.03116 D40 -1.06151 0.00000 0.00000 0.00014 0.00014 -1.06137 D41 1.08328 0.00000 0.00000 -0.00004 -0.00004 1.08324 D42 -1.06476 0.00000 0.00000 -0.00005 -0.00005 -1.06481 D43 3.12584 0.00000 0.00000 0.00001 0.00001 3.12585 D44 3.07826 0.00000 0.00000 0.00002 0.00002 3.07828 D45 -1.16829 0.00000 0.00000 0.00007 0.00007 -1.16822 D46 0.95470 0.00001 0.00000 0.00008 0.00008 0.95477 D47 1.04196 0.00000 0.00000 0.00006 0.00006 1.04202 D48 3.07859 0.00000 0.00000 0.00012 0.00012 3.07871 D49 -1.08161 0.00001 0.00000 0.00013 0.00013 -1.08148 D50 -1.03919 0.00000 0.00000 -0.00005 -0.00005 -1.03924 D51 0.99744 0.00000 0.00000 0.00001 0.00001 0.99744 D52 3.12043 0.00000 0.00000 0.00001 0.00001 3.12044 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 D55 -2.13729 0.00000 0.00000 0.00004 0.00004 -2.13724 D56 -2.12049 0.00000 0.00000 -0.00002 -0.00002 -2.12052 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 2.02539 0.00000 0.00000 0.00003 0.00003 2.02542 D59 2.13732 0.00000 0.00000 -0.00008 -0.00008 2.13724 D60 -2.02536 0.00000 0.00000 -0.00007 -0.00007 -2.02542 D61 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D62 1.86414 0.00001 0.00000 0.00048 0.00048 1.86462 D63 -2.30603 0.00001 0.00000 0.00040 0.00040 -2.30562 D64 -0.22452 0.00000 0.00000 0.00042 0.00042 -0.22410 D65 -1.86417 -0.00001 0.00000 -0.00045 -0.00045 -1.86462 D66 0.22449 0.00000 0.00000 -0.00039 -0.00039 0.22410 D67 2.30600 -0.00001 0.00000 -0.00037 -0.00037 2.30562 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.10977 0.00000 0.00000 -0.00006 -0.00006 2.10971 D70 -2.10438 0.00000 0.00000 -0.00003 -0.00003 -2.10441 D71 -2.10973 0.00000 0.00000 0.00002 0.00002 -2.10971 D72 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D73 2.06906 0.00000 0.00000 0.00001 0.00001 2.06907 D74 2.10442 0.00000 0.00000 -0.00001 -0.00001 2.10441 D75 -2.06902 0.00000 0.00000 -0.00005 -0.00005 -2.06907 D76 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D77 0.37486 -0.00001 0.00000 -0.00068 -0.00068 0.37417 D78 2.43388 0.00001 0.00000 -0.00038 -0.00038 2.43351 D79 -1.73776 0.00000 0.00000 -0.00063 -0.00063 -1.73839 D80 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D81 -2.43387 -0.00001 0.00000 0.00036 0.00036 -2.43351 D82 1.73777 0.00000 0.00000 0.00062 0.00062 1.73839 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001280 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-6.084064D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5538 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(9,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8347 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2596 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7826 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0767 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.069 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8344 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2599 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7826 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0767 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.0691 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0473 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3555 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7507 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9964 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2743 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9214 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3556 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7504 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9964 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9215 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2745 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5383 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.224 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8328 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8462 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.98 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5385 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2237 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8463 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.98 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8329 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7575 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8075 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8077 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5274 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1266 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0754 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7489 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8248 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.876 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.2998 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9499 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9497 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2896 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2159 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8141 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0772 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8491 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.8191 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0053 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0684 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0984 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7013 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3729 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.937 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.9705 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.7012 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3913 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7883 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5401 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1501 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1265 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8247 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.075 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8762 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.749 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2999 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.217 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2907 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8129 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8499 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0763 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.8201 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0676 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0062 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0974 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3715 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9384 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7001 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3901 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9714 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5412 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1489 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7873 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0008 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4969 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4576 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4953 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0009 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.0464 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4594 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0444 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0011 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8076 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1257 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.8641 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8092 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8623 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.124 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0008 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8807 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.572 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8787 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0012 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5485 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5741 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5461 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0013 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.4776 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.4511 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.5661 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.4769 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.4503 -DE/DX = 0.0 ! ! 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6,-0.00002465,-0.00001020,-0.00000009,0.00000266|||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 10 minutes 41.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 14:03:01 2018.