Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8436. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2 _exoproduct_b3lyp_attempt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02124 0.67117 -0.65896 C 0.79292 1.30239 -0.0294 C 0.79305 -1.30237 -0.02973 C 2.02131 -0.67089 -0.65912 H 2.80159 1.30852 -1.04276 H 2.8017 -1.30814 -1.04303 C -0.41774 0.77883 -0.85062 H -0.45564 1.23113 -1.86007 C -0.41767 -0.77873 -0.85077 H -0.45586 -1.23094 -1.86024 H 0.81865 -2.40915 -0.04095 H 0.81838 2.40918 -0.04039 C 0.69363 -0.77226 1.42418 H -0.22505 -1.16707 1.89398 H 1.54033 -1.15951 2.0167 C 0.69364 0.77191 1.42436 H -0.22495 1.16663 1.8944 H 1.54043 1.15898 2.01688 O -1.67541 1.15773 -0.25149 O -1.6754 -1.15772 -0.25146 C -2.29455 0. 0.3367 H -2.11848 0.00008 1.42158 H -3.34962 -0.00005 0.02769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3421 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5538 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1071 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5507 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5177 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5538 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5507 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1068 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5576 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4437 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1068 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4438 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1048 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1036 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5442 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1048 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1036 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4386 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4386 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0991 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0994 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.5811 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.1801 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.2323 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 105.7365 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 113.1432 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 107.3619 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 110.4588 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 109.2893 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.656 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 105.7387 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 113.1423 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 107.3645 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 110.461 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 109.2855 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.6537 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.5808 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.2367 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.1759 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 111.7789 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.6933 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 111.7772 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 114.1147 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 103.9696 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 105.2205 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.6937 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 111.7865 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 111.7758 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 114.1215 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 105.2129 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 103.9622 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.2589 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.5264 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.9961 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.5149 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9352 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.5379 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.9973 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.2606 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.5256 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9361 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.5366 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.5133 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 109.4738 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 109.4734 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.1722 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.5469 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 107.3456 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.5525 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 107.3423 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 115.5425 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.0764 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 179.9019 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.5188 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.7935 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7717 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.6114 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0008 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.0564 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.0592 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0021 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.658 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.9536 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 172.266 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 51.09 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.7016 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -64.986 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 173.0594 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -59.329 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 56.9834 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.723 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.7256 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.955 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 59.5123 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -62.4903 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.8097 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.6371 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.3603 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -56.9592 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 59.0749 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.7961 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) -179.8996 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.7706 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.5181 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.6109 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.9501 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.6766 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -172.2526 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.6997 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -51.073 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 64.9978 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 59.3348 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -173.0385 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -56.9677 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.715 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.9642 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7153 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 62.4777 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.7986 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -59.522 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.3717 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 56.9492 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.6286 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0027 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -126.3155 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 120.3729 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 126.2942 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0186 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -113.3302 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -120.384 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 113.3032 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0084 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -107.7372 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) 131.5257 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 11.2603 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) 107.7462 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -11.2465 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) -131.5127 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0057 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 121.0079 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -121.0678 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.9931 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0091 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 117.9334 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 121.0803 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -117.9175 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0069 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) -18.4979 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 100.2804 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -133.5455 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 18.4919 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -100.2828 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 133.5416 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021244 0.671167 -0.658963 2 6 0 0.792917 1.302387 -0.029399 3 6 0 0.793046 -1.302367 -0.029732 4 6 0 2.021311 -0.670885 -0.659124 5 1 0 2.801593 1.308520 -1.042765 6 1 0 2.801696 -1.308137 -1.043030 7 6 0 -0.417736 0.778825 -0.850616 8 1 0 -0.455637 1.231127 -1.860072 9 6 0 -0.417672 -0.778732 -0.850774 10 1 0 -0.455860 -1.230943 -1.860237 11 1 0 0.818649 -2.409154 -0.040953 12 1 0 0.818381 2.409177 -0.040385 13 6 0 0.693634 -0.772262 1.424176 14 1 0 -0.225049 -1.167068 1.893976 15 1 0 1.540329 -1.159513 2.016696 16 6 0 0.693644 0.771908 1.424363 17 1 0 -0.224953 1.166627 1.894401 18 1 0 1.540427 1.158983 2.016884 19 8 0 -1.675411 1.157733 -0.251490 20 8 0 -1.675402 -1.157720 -0.251457 21 6 0 -2.294549 0.000001 0.336702 22 1 0 -2.118483 0.000078 1.421583 23 1 0 -3.349624 -0.000047 0.027691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517754 0.000000 3 C 2.408161 2.604754 0.000000 4 C 1.342052 2.408175 1.517741 0.000000 5 H 1.078178 2.249828 3.446335 2.161959 0.000000 6 H 2.162003 3.446371 2.249774 1.078181 2.616657 7 C 2.448866 1.553768 2.543856 2.843814 3.268268 8 H 2.809120 2.217054 3.365701 3.345922 3.359096 9 C 2.843820 2.543863 1.553751 2.448877 3.841503 10 H 3.346211 3.365884 2.217119 2.809397 4.210479 11 H 3.364008 3.711648 1.107140 2.202297 4.330911 12 H 2.202316 1.107137 3.711646 3.364024 2.479787 13 C 2.861032 2.535134 1.550723 2.472477 3.854730 14 H 3.865545 3.291479 2.180705 3.436663 4.890148 15 H 3.277472 3.287260 2.183279 2.762266 4.128229 16 C 2.472432 1.550705 2.535131 2.860991 3.289091 17 H 3.436648 2.180710 3.291586 3.865571 4.219841 18 H 2.762120 2.183257 3.287166 3.277298 3.312756 19 O 3.750738 2.482517 3.492069 4.144365 4.548892 20 O 4.144404 3.491996 2.482604 3.750852 5.172233 21 C 4.479719 3.370858 3.371006 4.479777 5.439284 22 H 4.681492 3.503942 3.504237 4.681605 5.656163 23 H 5.456028 4.342838 4.342931 5.456068 6.379318 6 7 8 9 10 6 H 0.000000 7 C 3.841507 0.000000 8 H 4.210183 1.106804 0.000000 9 C 3.268266 1.557557 2.249368 0.000000 10 H 3.359383 2.249434 2.462070 1.106783 0.000000 11 H 2.479692 3.513888 4.264346 2.200585 2.514428 12 H 4.330965 2.200570 2.514395 3.513876 4.264508 13 C 3.289102 2.969123 4.015056 2.531885 3.509857 14 H 4.219845 3.369928 4.460649 2.778770 3.761844 15 H 3.312863 3.976512 4.972763 3.493014 4.361248 16 C 3.854672 2.531944 3.509878 2.969134 4.015142 17 H 4.890149 2.778970 3.762106 3.370096 4.460826 18 H 4.128021 3.493062 4.361223 3.976475 4.972824 19 O 5.172189 1.443700 2.020092 2.385570 3.127482 20 O 4.549024 2.385565 3.127628 1.443848 2.020103 21 C 5.439356 2.353448 3.118186 2.353549 3.118099 22 H 5.656316 2.943106 3.879407 2.943282 3.879442 23 H 6.379364 3.158169 3.668051 3.158226 3.667867 11 12 13 14 15 11 H 0.000000 12 H 4.818331 0.000000 13 C 2.200374 3.504576 0.000000 14 H 2.525081 4.197622 1.104791 0.000000 15 H 2.513234 4.181906 1.103601 1.769654 0.000000 16 C 3.504559 2.200385 1.544170 2.196397 2.190461 17 H 4.197727 2.525049 2.196407 2.333695 2.922688 18 H 4.181777 2.513303 2.190449 2.922760 2.318496 19 O 4.357447 2.798156 3.484984 3.480126 4.566758 20 O 2.798337 4.357322 2.927227 2.589690 3.935155 21 C 3.954574 3.954321 3.272343 2.840771 4.344323 22 H 4.070645 4.070169 2.916251 2.273868 3.884033 23 H 4.814874 4.814692 4.346771 3.822032 5.404826 16 17 18 19 20 16 C 0.000000 17 H 1.104789 0.000000 18 H 1.103608 1.769640 0.000000 19 O 2.927416 2.590127 3.935370 0.000000 20 O 3.484855 3.480100 4.566622 2.315453 0.000000 21 C 3.272330 2.840892 4.344340 1.438626 1.438608 22 H 2.916125 2.273730 3.883950 2.082223 2.082278 23 H 4.346795 3.822212 5.404890 2.054601 2.054544 21 22 23 21 C 0.000000 22 H 1.099075 0.000000 23 H 1.099396 1.859743 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021244 -0.671167 -0.658963 2 6 0 -0.792917 -1.302387 -0.029399 3 6 0 -0.793046 1.302367 -0.029732 4 6 0 -2.021311 0.670885 -0.659124 5 1 0 -2.801593 -1.308520 -1.042765 6 1 0 -2.801696 1.308137 -1.043030 7 6 0 0.417736 -0.778825 -0.850616 8 1 0 0.455637 -1.231127 -1.860072 9 6 0 0.417672 0.778732 -0.850774 10 1 0 0.455860 1.230943 -1.860237 11 1 0 -0.818649 2.409154 -0.040953 12 1 0 -0.818381 -2.409177 -0.040385 13 6 0 -0.693634 0.772262 1.424176 14 1 0 0.225049 1.167068 1.893976 15 1 0 -1.540329 1.159513 2.016696 16 6 0 -0.693644 -0.771908 1.424363 17 1 0 0.224953 -1.166627 1.894401 18 1 0 -1.540427 -1.158983 2.016884 19 8 0 1.675411 -1.157733 -0.251490 20 8 0 1.675402 1.157720 -0.251457 21 6 0 2.294549 -0.000001 0.336702 22 1 0 2.118483 -0.000078 1.421583 23 1 0 3.349624 0.000047 0.027691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948524 1.1848663 1.0821588 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.819597761225 -1.268321288330 -1.245259855205 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.819597761225 -1.268321288330 -1.245259855205 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.819597761225 -1.268321288330 -1.245259855205 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.819597761225 -1.268321288330 -1.245259855205 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.498396252273 -2.461154456655 -0.055556312081 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 -1.498396252273 -2.461154456655 -0.055556312081 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 -1.498396252273 -2.461154456655 -0.055556312081 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.498396252273 -2.461154456655 -0.055556312081 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.498639520711 2.461117246909 -0.056185590883 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 -1.498639520711 2.461117246909 -0.056185590883 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 -1.498639520711 2.461117246909 -0.056185590883 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.498639520711 2.461117246909 -0.056185590883 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.819724112048 1.267789447775 -1.245564101112 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.819724112048 1.267789447775 -1.245564101112 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.819724112048 1.267789447775 -1.245564101112 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.819724112048 1.267789447775 -1.245564101112 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.294243783165 -2.472743756642 -1.970540524458 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.294243783165 -2.472743756642 -1.970540524458 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.294437916411 2.472021357076 -1.971041301884 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.294437916411 2.472021357076 -1.971041301884 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 0.789406461437 -1.471765898359 -1.607431537751 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 0.789406461437 -1.471765898359 -1.607431537751 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 0.789406461437 -1.471765898359 -1.607431537751 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 0.789406461437 -1.471765898359 -1.607431537751 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.861028883695 -2.326492815081 -3.515026920949 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 0.861028883695 -2.326492815081 -3.515026920949 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 0.789285821675 1.471590268013 -1.607730114479 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 0.789285821675 1.471590268013 -1.607730114479 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 0.789285821675 1.471590268013 -1.607730114479 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 0.789285821675 1.471590268013 -1.607730114479 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.861450771125 2.326145204869 -3.515338725761 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 0.861450771125 2.326145204869 -3.515338725761 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.547021963788 4.552641569323 -0.077390207820 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 -1.547021963788 4.552641569323 -0.077390207820 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.546516453625 -4.552684438322 -0.076316843376 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 -1.546516453625 -4.552684438322 -0.076316843376 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.310778169415 1.459363955915 2.691302351529 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.310778169415 1.459363955915 2.691302351529 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.310778169415 1.459363955915 2.691302351529 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.310778169415 1.459363955915 2.691302351529 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.425281180254 2.205438992989 3.579095688758 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.425281180254 2.205438992989 3.579095688758 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.910799762236 2.191162455156 3.811002879786 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.910799762236 2.191162455156 3.811002879786 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.310797366785 -1.458694446701 2.691655730316 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.310797366785 -1.458694446701 2.691655730316 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.310797366785 -1.458694446701 2.691655730316 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.310797366785 -1.458694446701 2.691655730316 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.425099312992 -2.204605434677 3.579898822365 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.425099312992 -2.204605434677 3.579898822365 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.910985405996 -2.190160025016 3.811358148299 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.910985405996 -2.190160025016 3.811358148299 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.166067701974 -2.187798492347 -0.475247478659 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 3.166067701974 -2.187798492347 -0.475247478659 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 3.166067701974 -2.187798492347 -0.475247478659 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.166067701974 -2.187798492347 -0.475247478659 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.166051144446 2.187773551223 -0.475185117697 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 3.166051144446 2.187773551223 -0.475185117697 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 3.166051144446 2.187773551223 -0.475185117697 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.166051144446 2.187773551223 -0.475185117697 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.336069185441 -0.000002197398 0.636274314895 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 4.336069185441 -0.000002197398 0.636274314895 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 4.336069185441 -0.000002197398 0.636274314895 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.336069185441 -0.000002197398 0.636274314895 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.003352664113 -0.000147672092 2.686402291666 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.003352664113 -0.000147672092 2.686402291666 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.329871985105 0.000088304403 0.052328152846 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.329871985105 0.000088304403 0.052328152846 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1340491327 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580171245 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0096 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 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= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 8.46D-02 7.68D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.92D-02 4.37D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-04 1.70D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.87D-07 6.32D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.02D-10 1.71D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.30D-13 5.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 386 with 72 vectors. 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 -- -19.14763 -19.14762 -10.27742 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18545 -10.18463 -10.18385 Alpha occ. eigenvalues -- -10.18366 -1.06639 -0.98004 -0.86154 -0.74916 Alpha occ. eigenvalues -- -0.74812 -0.74032 -0.63809 -0.61420 -0.59071 Alpha occ. eigenvalues -- -0.58675 -0.52512 -0.50804 -0.49503 -0.47925 Alpha occ. eigenvalues -- -0.44841 -0.43073 -0.42884 -0.40657 -0.40355 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37262 -0.35264 -0.32933 Alpha occ. eigenvalues -- -0.32197 -0.30265 -0.30190 -0.26084 -0.25982 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09618 0.10963 0.12295 Alpha virt. eigenvalues -- 0.13058 0.13837 0.14128 0.15496 0.17104 Alpha virt. eigenvalues -- 0.17111 0.17181 0.19825 0.20077 0.21003 Alpha virt. eigenvalues -- 0.21296 0.22475 0.22574 0.24147 0.24398 Alpha virt. eigenvalues -- 0.25302 0.27977 0.31422 0.34449 0.39523 Alpha virt. eigenvalues -- 0.42256 0.48623 0.49996 0.51479 0.53131 Alpha virt. eigenvalues -- 0.54808 0.55664 0.56265 0.59282 0.59884 Alpha virt. eigenvalues -- 0.60435 0.62276 0.63955 0.64069 0.66156 Alpha virt. eigenvalues -- 0.67635 0.67880 0.71031 0.71287 0.76818 Alpha virt. eigenvalues -- 0.79119 0.80528 0.80981 0.82927 0.83011 Alpha virt. eigenvalues -- 0.83962 0.84420 0.85293 0.85981 0.86572 Alpha virt. eigenvalues -- 0.87998 0.89807 0.91347 0.91365 0.93357 Alpha virt. eigenvalues -- 0.93762 0.94215 0.96162 1.03119 1.03659 Alpha virt. eigenvalues -- 1.07406 1.10331 1.11337 1.16171 1.17370 Alpha virt. eigenvalues -- 1.20408 1.22199 1.25960 1.30553 1.33186 Alpha virt. eigenvalues -- 1.37721 1.39369 1.49003 1.49422 1.53746 Alpha virt. eigenvalues -- 1.58193 1.58973 1.63599 1.64049 1.67746 Alpha virt. eigenvalues -- 1.69807 1.71822 1.73125 1.76149 1.77606 Alpha virt. eigenvalues -- 1.79274 1.82331 1.82693 1.86580 1.89712 Alpha virt. eigenvalues -- 1.92386 1.93218 1.96640 1.99086 2.00905 Alpha virt. eigenvalues -- 2.02539 2.04853 2.05060 2.07263 2.10159 Alpha virt. eigenvalues -- 2.11853 2.12476 2.18821 2.19881 2.20265 Alpha virt. eigenvalues -- 2.23606 2.25152 2.30637 2.35098 2.37162 Alpha virt. eigenvalues -- 2.38500 2.40621 2.42823 2.43780 2.44720 Alpha virt. eigenvalues -- 2.47302 2.53458 2.57483 2.60866 2.66168 Alpha virt. eigenvalues -- 2.66688 2.69716 2.69735 2.73110 2.77434 Alpha virt. eigenvalues -- 2.78644 2.82345 2.87194 2.89517 2.91332 Alpha virt. eigenvalues -- 2.99831 3.15190 3.99731 4.17099 4.18458 Alpha virt. eigenvalues -- 4.26440 4.28147 4.41680 4.42834 4.55717 Alpha virt. eigenvalues -- 4.56498 4.70944 5.02846 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14762 -10.27742 -10.24072 -10.24054 1 1 C 1S 0.00003 0.00001 -0.00002 -0.00009 -0.00008 2 2S 0.00014 0.00003 -0.00008 -0.00022 -0.00019 3 2PX 0.00003 0.00000 -0.00001 -0.00007 -0.00009 4 2PY 0.00000 0.00002 -0.00005 -0.00002 0.00004 5 2PZ 0.00000 -0.00001 0.00002 -0.00002 -0.00011 6 3S -0.00114 0.00003 0.00017 0.00057 -0.00049 7 3PX -0.00064 0.00003 0.00030 0.00022 -0.00003 8 3PY -0.00023 0.00018 0.00027 -0.00009 -0.00075 9 3PZ -0.00019 0.00004 0.00013 0.00006 -0.00001 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 11 4YY 0.00004 0.00001 -0.00002 -0.00005 -0.00014 12 4ZZ 0.00007 0.00003 -0.00003 -0.00011 -0.00011 13 4XY 0.00001 0.00001 0.00000 -0.00001 0.00004 14 4XZ -0.00001 0.00000 0.00002 -0.00005 -0.00007 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00003 16 2 C 1S 0.00001 0.00000 0.00006 0.00128 0.00124 17 2S 0.00004 0.00003 0.00022 -0.00022 -0.00062 18 2PX 0.00005 0.00003 0.00000 -0.00007 0.00024 19 2PY 0.00001 -0.00001 0.00004 -0.00006 -0.00006 20 2PZ 0.00001 0.00001 0.00002 0.00000 -0.00026 21 3S 0.00050 -0.00010 -0.00142 0.00324 0.00739 22 3PX -0.00028 -0.00018 -0.00033 0.00177 0.00266 23 3PY 0.00021 -0.00006 -0.00080 0.00063 0.00254 24 3PZ -0.00011 -0.00024 -0.00060 -0.00052 -0.00021 25 4XX 0.00001 -0.00002 0.00002 -0.00022 -0.00013 26 4YY 0.00003 0.00000 0.00004 -0.00012 -0.00024 27 4ZZ 0.00002 0.00001 0.00004 -0.00023 -0.00027 28 4XY -0.00003 -0.00001 -0.00003 0.00001 0.00006 29 4XZ 0.00001 -0.00001 -0.00004 0.00006 0.00007 30 4YZ 0.00001 0.00000 -0.00003 0.00004 0.00001 31 3 C 1S 0.00000 0.00001 0.00006 0.00130 -0.00121 32 2S 0.00000 0.00005 0.00022 -0.00023 0.00062 33 2PX -0.00001 0.00006 0.00000 -0.00007 -0.00024 34 2PY 0.00001 0.00000 -0.00004 0.00006 -0.00006 35 2PZ 0.00000 0.00001 0.00002 -0.00001 0.00026 36 3S -0.00039 0.00034 -0.00141 0.00338 -0.00733 37 3PX 0.00003 -0.00033 -0.00033 0.00182 -0.00263 38 3PY 0.00017 -0.00013 0.00080 -0.00068 0.00253 39 3PZ -0.00012 -0.00023 -0.00060 -0.00052 0.00020 40 4XX -0.00002 0.00000 0.00002 -0.00022 0.00013 41 4YY -0.00002 0.00003 0.00004 -0.00013 0.00024 42 4ZZ 0.00000 0.00002 0.00004 -0.00024 0.00026 43 4XY -0.00001 0.00003 0.00003 -0.00001 0.00006 44 4XZ -0.00002 0.00000 -0.00004 0.00006 -0.00006 45 4YZ 0.00001 0.00000 0.00003 -0.00004 0.00001 46 4 C 1S -0.00001 0.00003 -0.00002 -0.00009 0.00007 47 2S -0.00006 0.00013 -0.00008 -0.00022 0.00019 48 2PX -0.00002 0.00003 -0.00001 -0.00007 0.00009 49 2PY -0.00002 -0.00001 0.00005 0.00001 0.00004 50 2PZ -0.00001 0.00000 0.00002 -0.00002 0.00011 51 3S 0.00072 -0.00088 0.00017 0.00056 0.00050 52 3PX 0.00042 -0.00049 0.00030 0.00022 0.00003 53 3PY -0.00029 0.00007 -0.00027 0.00010 -0.00075 54 3PZ 0.00015 -0.00012 0.00013 0.00006 0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 56 4YY -0.00002 0.00004 -0.00002 -0.00006 0.00014 57 4ZZ -0.00002 0.00007 -0.00003 -0.00011 0.00011 58 4XY -0.00001 -0.00001 0.00000 0.00001 0.00004 59 4XZ 0.00001 -0.00001 0.00002 -0.00005 0.00007 60 4YZ 0.00000 -0.00001 0.00000 0.00006 -0.00003 61 5 H 1S -0.00001 0.00002 0.00003 0.00001 -0.00002 62 2S -0.00017 0.00004 0.00016 -0.00001 -0.00013 63 6 H 1S 0.00002 0.00000 0.00003 0.00001 0.00002 64 2S 0.00014 -0.00011 0.00016 -0.00001 0.00013 65 7 C 1S 0.00001 0.00000 -0.00018 0.69523 0.70953 66 2S 0.00014 0.00010 -0.00041 0.03466 0.03688 67 2PX 0.00030 0.00007 -0.00003 0.00036 0.00027 68 2PY -0.00012 -0.00004 -0.00015 0.00010 -0.00002 69 2PZ 0.00012 0.00003 -0.00002 0.00042 0.00053 70 3S -0.00200 -0.00037 0.00131 -0.01031 -0.02676 71 3PX -0.00138 -0.00003 0.00063 0.00027 0.00017 72 3PY 0.00038 0.00022 0.00045 0.00077 -0.00519 73 3PZ -0.00049 0.00006 0.00087 -0.00153 -0.00540 74 4XX 0.00023 0.00003 0.00007 -0.00609 -0.00594 75 4YY 0.00009 -0.00002 -0.00008 -0.00634 -0.00583 76 4ZZ 0.00006 0.00001 -0.00006 -0.00602 -0.00572 77 4XY -0.00009 -0.00004 0.00003 -0.00005 0.00001 78 4XZ 0.00010 0.00002 0.00013 0.00005 0.00002 79 4YZ -0.00005 -0.00003 0.00002 0.00012 -0.00002 80 8 H 1S 0.00011 0.00004 0.00004 -0.00019 0.00010 81 2S 0.00004 0.00007 0.00021 0.00146 0.00076 82 9 C 1S -0.00001 0.00000 -0.00018 0.70916 -0.69562 83 2S -0.00001 0.00017 -0.00041 0.03538 -0.03619 84 2PX -0.00013 0.00027 -0.00003 0.00037 -0.00026 85 2PY -0.00004 0.00012 0.00015 -0.00010 -0.00002 86 2PZ -0.00005 0.00011 -0.00002 0.00043 -0.00053 87 3S 0.00093 -0.00181 0.00131 -0.01084 0.02655 88 3PX 0.00081 -0.00111 0.00063 0.00028 -0.00017 89 3PY 0.00006 -0.00043 -0.00045 -0.00067 -0.00520 90 3PZ 0.00035 -0.00035 0.00087 -0.00164 0.00537 91 4XX -0.00011 0.00020 0.00007 -0.00621 0.00582 92 4YY -0.00008 0.00006 -0.00008 -0.00645 0.00570 93 4ZZ -0.00003 0.00005 -0.00006 -0.00613 0.00560 94 4XY -0.00002 0.00009 -0.00003 0.00005 0.00001 95 4XZ -0.00004 0.00009 0.00013 0.00005 -0.00002 96 4YZ -0.00001 0.00006 -0.00001 -0.00012 -0.00002 97 10 H 1S -0.00004 0.00011 0.00004 -0.00019 -0.00011 98 2S 0.00003 0.00008 0.00020 0.00148 -0.00073 99 11 H 1S -0.00001 0.00002 0.00001 -0.00014 0.00010 100 2S -0.00002 0.00003 -0.00023 0.00015 -0.00026 101 12 H 1S 0.00002 0.00001 0.00001 -0.00014 -0.00010 102 2S 0.00004 0.00000 -0.00023 0.00015 0.00026 103 13 C 1S -0.00001 -0.00001 -0.00006 -0.00010 0.00017 104 2S -0.00005 -0.00005 -0.00014 -0.00021 0.00045 105 2PX -0.00004 0.00003 -0.00011 -0.00012 0.00014 106 2PY 0.00001 0.00002 0.00005 0.00005 0.00005 107 2PZ 0.00002 -0.00003 0.00000 0.00015 -0.00027 108 3S 0.00033 0.00026 0.00111 0.00006 -0.00066 109 3PX 0.00022 -0.00002 0.00034 0.00054 -0.00152 110 3PY -0.00010 0.00008 0.00011 -0.00017 0.00105 111 3PZ -0.00025 0.00007 -0.00055 -0.00021 0.00026 112 4XX -0.00004 0.00000 -0.00009 -0.00007 0.00011 113 4YY -0.00002 -0.00001 -0.00007 -0.00010 0.00014 114 4ZZ -0.00002 -0.00001 -0.00001 -0.00006 0.00016 115 4XY -0.00001 0.00001 0.00005 -0.00002 0.00008 116 4XZ 0.00002 -0.00003 0.00002 -0.00005 0.00006 117 4YZ 0.00001 0.00000 -0.00002 -0.00001 -0.00008 118 14 H 1S -0.00006 0.00006 -0.00009 -0.00002 0.00017 119 2S 0.00001 -0.00020 -0.00021 -0.00038 0.00045 120 15 H 1S 0.00002 -0.00003 0.00000 0.00003 -0.00008 121 2S 0.00013 -0.00008 0.00018 0.00048 -0.00093 122 16 C 1S 0.00000 -0.00002 -0.00006 -0.00010 -0.00017 123 2S -0.00001 -0.00007 -0.00014 -0.00020 -0.00046 124 2PX 0.00005 -0.00001 -0.00011 -0.00012 -0.00014 125 2PY -0.00001 -0.00003 -0.00005 -0.00005 0.00005 126 2PZ -0.00004 0.00000 0.00000 0.00015 0.00027 127 3S 0.00001 0.00042 0.00111 0.00005 0.00066 128 3PX -0.00016 0.00016 0.00034 0.00051 0.00153 129 3PY -0.00012 0.00003 -0.00011 0.00015 0.00105 130 3PZ 0.00021 -0.00015 -0.00055 -0.00020 -0.00027 131 4XX 0.00002 -0.00003 -0.00009 -0.00006 -0.00011 132 4YY 0.00001 -0.00002 -0.00007 -0.00009 -0.00014 133 4ZZ 0.00000 -0.00002 -0.00001 -0.00006 -0.00016 134 4XY -0.00001 0.00000 -0.00005 0.00002 0.00009 135 4XZ -0.00003 0.00000 0.00002 -0.00005 -0.00006 136 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 137 17 H 1S 0.00008 -0.00001 -0.00009 -0.00001 -0.00017 138 2S -0.00017 -0.00011 -0.00021 -0.00038 -0.00046 139 18 H 1S -0.00004 0.00000 0.00000 0.00002 0.00008 140 2S -0.00014 0.00005 0.00018 0.00046 0.00094 141 19 O 1S 0.93957 0.32044 -0.00010 -0.00007 -0.00019 142 2S 0.02432 0.00835 -0.00013 -0.00015 -0.00071 143 2PX -0.00029 -0.00010 -0.00009 0.00008 0.00006 144 2PY 0.00076 0.00024 -0.00002 0.00000 -0.00002 145 2PZ 0.00005 0.00003 -0.00006 0.00005 0.00000 146 3S 0.01241 0.00417 0.00191 0.00136 0.00588 147 3PX -0.00039 -0.00002 0.00062 -0.00063 -0.00169 148 3PY 0.00036 0.00025 0.00000 -0.00030 0.00068 149 3PZ -0.00011 -0.00003 0.00039 -0.00031 -0.00015 150 4XX -0.00780 -0.00263 -0.00024 -0.00036 -0.00052 151 4YY -0.00782 -0.00271 -0.00052 -0.00006 -0.00051 152 4ZZ -0.00777 -0.00264 -0.00009 -0.00021 -0.00047 153 4XY -0.00001 0.00001 -0.00016 0.00007 0.00007 154 4XZ -0.00003 -0.00004 -0.00016 -0.00021 -0.00027 155 4YZ -0.00003 -0.00001 -0.00021 0.00002 0.00009 156 20 O 1S -0.32043 0.93958 -0.00010 -0.00008 0.00019 157 2S -0.00825 0.02435 -0.00013 -0.00016 0.00071 158 2PX 0.00010 -0.00029 -0.00009 0.00008 -0.00006 159 2PY 0.00027 -0.00075 0.00002 0.00000 -0.00002 160 2PZ -0.00001 0.00006 -0.00006 0.00005 0.00000 161 3S -0.00428 0.01237 0.00191 0.00147 -0.00586 162 3PX 0.00022 -0.00032 0.00062 -0.00066 0.00167 163 3PY 0.00003 -0.00044 0.00000 0.00029 0.00068 164 3PZ 0.00004 -0.00010 0.00039 -0.00031 0.00014 165 4XX 0.00268 -0.00778 -0.00024 -0.00037 0.00051 166 4YY 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98 2S 0.32282 99 11 H 1S 0.53041 100 2S 0.33999 101 12 H 1S 0.53041 102 2S 0.33999 103 13 C 1S 1.99223 104 2S 0.67978 105 2PX 0.72120 106 2PY 0.68691 107 2PZ 0.68534 108 3S 0.59806 109 3PX 0.34394 110 3PY 0.26670 111 3PZ 0.27943 112 4XX 0.00531 113 4YY -0.00238 114 4ZZ -0.00164 115 4XY 0.00691 116 4XZ 0.00981 117 4YZ 0.00720 118 14 H 1S 0.52739 119 2S 0.32445 120 15 H 1S 0.52873 121 2S 0.33075 122 16 C 1S 1.99223 123 2S 0.67978 124 2PX 0.72119 125 2PY 0.68691 126 2PZ 0.68536 127 3S 0.59806 128 3PX 0.34394 129 3PY 0.26669 130 3PZ 0.27944 131 4XX 0.00531 132 4YY -0.00238 133 4ZZ -0.00164 134 4XY 0.00691 135 4XZ 0.00982 136 4YZ 0.00720 137 17 H 1S 0.52739 138 2S 0.32446 139 18 H 1S 0.52873 140 2S 0.33075 141 19 O 1S 1.99238 142 2S 0.89468 143 2PX 0.89268 144 2PY 0.95062 145 2PZ 1.05835 146 3S 1.02982 147 3PX 0.49962 148 3PY 0.56963 149 3PZ 0.62480 150 4XX 0.00430 151 4YY -0.00295 152 4ZZ -0.01009 153 4XY 0.00719 154 4XZ 0.00335 155 4YZ 0.00529 156 20 O 1S 1.99238 157 2S 0.89468 158 2PX 0.89268 159 2PY 0.95060 160 2PZ 1.05832 161 3S 1.02985 162 3PX 0.49968 163 3PY 0.56963 164 3PZ 0.62480 165 4XX 0.00430 166 4YY -0.00295 167 4ZZ -0.01009 168 4XY 0.00719 169 4XZ 0.00335 170 4YZ 0.00529 171 21 C 1S 1.99201 172 2S 0.71125 173 2PX 0.71553 174 2PY 0.52809 175 2PZ 0.72100 176 3S 0.46332 177 3PX 0.24102 178 3PY 0.11151 179 3PZ 0.23795 180 4XX 0.01225 181 4YY 0.00253 182 4ZZ 0.01381 183 4XY 0.01747 184 4XZ 0.00729 185 4YZ 0.01895 186 22 H 1S 0.54214 187 2S 0.32909 188 23 H 1S 0.53888 189 2S 0.31193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984033 0.342989 -0.049408 0.652712 0.367386 -0.047088 2 C 0.342989 5.068224 0.008562 -0.049404 -0.044062 0.005331 3 C -0.049408 0.008562 5.068168 0.343019 0.005331 -0.044067 4 C 0.652712 -0.049404 0.343019 4.983996 -0.047089 0.367387 5 H 0.367386 -0.044062 0.005331 -0.047089 0.592857 -0.006086 6 H -0.047088 0.005331 -0.044067 0.367387 -0.006086 0.592857 7 C -0.036267 0.344438 -0.046623 -0.016831 0.002528 -0.000007 8 H 0.001915 -0.057200 0.003152 0.001162 0.000257 0.000006 9 C -0.016829 -0.046623 0.344424 -0.036265 -0.000007 0.002529 10 H 0.001161 0.003153 -0.057181 0.001912 0.000006 0.000256 11 H 0.006466 -0.000038 0.369551 -0.033905 -0.000115 -0.006161 12 H -0.033901 0.369552 -0.000038 0.006466 -0.006160 -0.000115 13 C -0.034153 -0.039866 0.345124 -0.027288 -0.000178 0.003723 14 H 0.000925 0.001513 -0.033160 0.005232 0.000021 -0.000204 15 H 0.002035 0.001719 -0.030133 -0.004724 -0.000009 0.000541 16 C -0.027284 0.345115 -0.039867 -0.034154 0.003723 -0.000178 17 H 0.005232 -0.033160 0.001514 0.000926 -0.000204 0.000021 18 H -0.004728 -0.030133 0.001718 0.002036 0.000542 -0.000009 19 O 0.002648 -0.046733 -0.001101 0.000858 -0.000059 0.000003 20 O 0.000858 -0.001104 -0.046715 0.002647 0.000003 -0.000059 21 C -0.000136 0.000728 0.000731 -0.000137 0.000001 0.000001 22 H -0.000114 0.002597 0.002595 -0.000114 0.000001 0.000001 23 H 0.000015 -0.000398 -0.000398 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.036267 0.001915 -0.016829 0.001161 0.006466 -0.033901 2 C 0.344438 -0.057200 -0.046623 0.003153 -0.000038 0.369552 3 C -0.046623 0.003152 0.344424 -0.057181 0.369551 -0.000038 4 C -0.016831 0.001162 -0.036265 0.001912 -0.033905 0.006466 5 H 0.002528 0.000257 -0.000007 0.000006 -0.000115 -0.006160 6 H -0.000007 0.000006 0.002529 0.000256 -0.006161 -0.000115 7 C 4.901007 0.374894 0.326142 -0.034067 0.005106 -0.035568 8 H 0.374894 0.607867 -0.034074 -0.005356 -0.000130 -0.004831 9 C 0.326142 -0.034074 4.901098 0.374898 -0.035567 0.005106 10 H -0.034067 -0.005356 0.374898 0.607818 -0.004831 -0.000130 11 H 0.005106 -0.000130 -0.035567 -0.004831 0.608532 0.000001 12 H -0.035568 -0.004831 0.005106 -0.000130 0.000001 0.608524 13 C -0.024029 0.000035 -0.025012 0.005563 -0.040292 0.005117 14 H 0.002703 -0.000033 -0.010013 0.000240 -0.001191 -0.000133 15 H 0.000180 0.000008 0.004390 -0.000132 -0.002431 -0.000147 16 C -0.025007 0.005565 -0.024030 0.000034 0.005117 -0.040293 17 H -0.010010 0.000240 0.002702 -0.000033 -0.000133 -0.001192 18 H 0.004389 -0.000132 0.000180 0.000008 -0.000147 -0.002430 19 O 0.219275 -0.044324 -0.031256 0.002536 -0.000068 0.000922 20 O -0.031246 0.002536 0.219243 -0.044320 0.000921 -0.000068 21 C -0.053686 0.005785 -0.053691 0.005783 -0.000360 -0.000361 22 H 0.002391 -0.000563 0.002395 -0.000562 0.000075 0.000075 23 H 0.002741 0.000197 0.002740 0.000196 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.034153 0.000925 0.002035 -0.027284 0.005232 -0.004728 2 C -0.039866 0.001513 0.001719 0.345115 -0.033160 -0.030133 3 C 0.345124 -0.033160 -0.030133 -0.039867 0.001514 0.001718 4 C -0.027288 0.005232 -0.004724 -0.034154 0.000926 0.002036 5 H -0.000178 0.000021 -0.000009 0.003723 -0.000204 0.000542 6 H 0.003723 -0.000204 0.000541 -0.000178 0.000021 -0.000009 7 C -0.024029 0.002703 0.000180 -0.025007 -0.010010 0.004389 8 H 0.000035 -0.000033 0.000008 0.005565 0.000240 -0.000132 9 C -0.025012 -0.010013 0.004390 -0.024030 0.002702 0.000180 10 H 0.005563 0.000240 -0.000132 0.000034 -0.000033 0.000008 11 H -0.040292 -0.001191 -0.002431 0.005117 -0.000133 -0.000147 12 H 0.005117 -0.000133 -0.000147 -0.040293 -0.001192 -0.002430 13 C 5.092635 0.360273 0.368141 0.356037 -0.034274 -0.031222 14 H 0.360273 0.592704 -0.035493 -0.034273 -0.010889 0.004335 15 H 0.368141 -0.035493 0.593568 -0.031220 0.004334 -0.011334 16 C 0.356037 -0.034273 -0.031220 5.092624 0.360274 0.368143 17 H -0.034274 -0.010889 0.004334 0.360274 0.592727 -0.035497 18 H -0.031222 0.004335 -0.011334 0.368143 -0.035497 0.593571 19 O 0.000940 -0.000406 -0.000019 -0.002131 0.010279 0.000184 20 O -0.002140 0.010289 0.000184 0.000941 -0.000406 -0.000019 21 C 0.000532 -0.000876 0.000028 0.000532 -0.000876 0.000028 22 H -0.001000 0.000131 0.000003 -0.001001 0.000134 0.000004 23 H 0.000144 0.000142 -0.000002 0.000144 0.000142 -0.000002 19 20 21 22 23 1 C 0.002648 0.000858 -0.000136 -0.000114 0.000015 2 C -0.046733 -0.001104 0.000728 0.002597 -0.000398 3 C -0.001101 -0.046715 0.000731 0.002595 -0.000398 4 C 0.000858 0.002647 -0.000137 -0.000114 0.000015 5 H -0.000059 0.000003 0.000001 0.000001 0.000000 6 H 0.000003 -0.000059 0.000001 0.000001 0.000000 7 C 0.219275 -0.031246 -0.053686 0.002391 0.002741 8 H -0.044324 0.002536 0.005785 -0.000563 0.000197 9 C -0.031256 0.219243 -0.053691 0.002395 0.002740 10 H 0.002536 -0.044320 0.005783 -0.000562 0.000196 11 H -0.000068 0.000921 -0.000360 0.000075 -0.000002 12 H 0.000922 -0.000068 -0.000361 0.000075 -0.000002 13 C 0.000940 -0.002140 0.000532 -0.001000 0.000144 14 H -0.000406 0.010289 -0.000876 0.000131 0.000142 15 H -0.000019 0.000184 0.000028 0.000003 -0.000002 16 C -0.002131 0.000941 0.000532 -0.001001 0.000144 17 H 0.010279 -0.000406 -0.000876 0.000134 0.000142 18 H 0.000184 -0.000019 0.000028 0.000004 -0.000002 19 O 8.286370 -0.046062 0.254740 -0.052597 -0.034337 20 O -0.046062 8.286405 0.254747 -0.052593 -0.034343 21 C 0.254740 0.254747 4.661035 0.347635 0.371808 22 H -0.052597 -0.052593 0.347635 0.684233 -0.062497 23 H -0.034337 -0.034343 0.371808 -0.062497 0.604498 Mulliken charges: 1 1 C -0.118468 2 C -0.145199 3 C -0.145197 4 C -0.118457 5 H 0.131315 6 H 0.131318 7 C 0.127545 8 H 0.143025 9 C 0.127518 10 H 0.143048 11 H 0.129603 12 H 0.129606 13 C -0.278808 14 H 0.148165 15 H 0.140513 16 C -0.278810 17 H 0.148150 18 H 0.140515 19 O -0.519663 20 O -0.519699 21 C 0.206011 22 H 0.128772 23 H 0.149197 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012848 2 C -0.015593 3 C -0.015594 4 C 0.012861 7 C 0.270570 9 C 0.270566 13 C 0.009870 16 C 0.009855 19 O -0.519663 20 O -0.519699 21 C 0.483980 APT charges: 1 1 C -0.579142 2 C -0.561790 3 C -0.561833 4 C -0.579068 5 H 0.624118 6 H 0.624113 7 C -0.321790 8 H 0.500457 9 C -0.321779 10 H 0.500529 11 H 0.501469 12 H 0.501457 13 C -0.873992 14 H 0.370650 15 H 0.535064 16 C -0.874047 17 H 0.370679 18 H 0.535047 19 O -0.389076 20 O -0.389142 21 C -0.534805 22 H 0.288328 23 H 0.634554 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044976 2 C -0.060334 3 C -0.060364 4 C 0.045045 7 C 0.178667 9 C 0.178750 13 C 0.031722 16 C 0.031679 19 O -0.389076 20 O -0.389142 21 C 0.388077 Electronic spatial extent (au): = 1324.6685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3628 Y= 0.0000 Z= 0.1190 Tot= 1.3680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5423 YY= -66.7328 ZZ= -63.3263 XY= -0.0003 XZ= 2.0313 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3248 YY= -1.8657 ZZ= 1.5408 XY= -0.0003 XZ= 2.0313 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2981 YYY= -0.0010 ZZZ= -2.6997 XYY= -9.5747 XXY= 0.0006 XXZ= 1.7931 XZZ= 6.5523 YZZ= 0.0011 YYZ= -2.7128 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7588 YYYY= -450.9237 ZZZZ= -383.5242 XXXY= 0.0001 XXXZ= 15.5735 YYYX= -0.0004 YYYZ= -0.0013 ZZZX= -8.5338 ZZZY= -0.0022 XXYY= -233.9771 XXZZ= -209.4052 YYZZ= -136.5690 XXYZ= -0.0010 YYXZ= 4.0927 ZZXY= -0.0009 N-N= 6.751340491327D+02 E-N=-2.515432689345D+03 KE= 4.958034726957D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147629 29.026805 2 O -19.147623 29.026778 3 O -10.277422 15.889686 4 O -10.240721 15.887570 5 O -10.240542 15.896268 6 O -10.193956 15.895381 7 O -10.193928 15.886218 8 O -10.185454 15.874846 9 O -10.184627 15.888812 10 O -10.183854 15.882921 11 O -10.183660 15.889398 12 O -1.066393 2.259679 13 O -0.980038 2.722382 14 O -0.861543 1.371606 15 O -0.749160 1.541686 16 O -0.748116 1.508428 17 O -0.740318 1.544565 18 O -0.638092 1.724019 19 O -0.614197 1.554651 20 O -0.590714 1.503559 21 O -0.586753 1.470916 22 O -0.525119 0.984636 23 O -0.508036 1.065350 24 O -0.495026 1.515952 25 O -0.479250 1.456301 26 O -0.448413 1.108727 27 O -0.430728 1.554891 28 O -0.428843 1.401434 29 O -0.406574 1.371326 30 O -0.403554 1.311207 31 O -0.397138 1.177404 32 O -0.385171 1.203621 33 O -0.372625 1.538773 34 O -0.352636 1.601597 35 O -0.329325 2.132875 36 O -0.321972 1.647920 37 O -0.302653 1.509939 38 O -0.301903 1.546208 39 O -0.260840 1.627415 40 O -0.259818 2.131757 41 O -0.236969 1.768227 42 V 0.011858 1.423228 43 V 0.077404 0.945617 44 V 0.096182 1.103922 45 V 0.109632 1.075020 46 V 0.122947 1.952103 47 V 0.130580 1.238582 48 V 0.138370 1.343540 49 V 0.141279 1.025103 50 V 0.154960 1.156830 51 V 0.171042 1.260878 52 V 0.171109 1.662555 53 V 0.171813 1.353904 54 V 0.198248 2.054321 55 V 0.200766 1.223638 56 V 0.210029 1.422057 57 V 0.212955 1.702514 58 V 0.224746 1.708386 59 V 0.225739 1.204642 60 V 0.241470 1.600316 61 V 0.243982 1.642248 62 V 0.253025 1.648968 63 V 0.279768 1.702685 64 V 0.314217 2.572150 65 V 0.344489 1.867528 66 V 0.395230 2.123046 67 V 0.422560 2.116532 68 V 0.486233 1.664236 69 V 0.499962 1.952448 70 V 0.514792 1.786972 71 V 0.531308 1.877786 72 V 0.548084 2.567753 73 V 0.556636 2.002654 74 V 0.562646 2.261202 75 V 0.592821 2.311742 76 V 0.598842 2.405997 77 V 0.604350 2.359695 78 V 0.622760 2.207125 79 V 0.639548 2.525641 80 V 0.640686 2.277328 81 V 0.661555 2.342169 82 V 0.676348 2.524067 83 V 0.678801 2.649180 84 V 0.710305 2.396072 85 V 0.712873 2.251970 86 V 0.768181 2.261343 87 V 0.791185 2.058341 88 V 0.805285 2.667786 89 V 0.809806 2.234602 90 V 0.829266 2.505446 91 V 0.830110 2.669816 92 V 0.839622 2.729484 93 V 0.844202 2.728625 94 V 0.852927 2.491728 95 V 0.859814 2.571844 96 V 0.865717 2.696842 97 V 0.879982 2.626113 98 V 0.898069 2.562478 99 V 0.913471 2.659806 100 V 0.913654 2.391575 101 V 0.933569 2.693505 102 V 0.937622 2.786340 103 V 0.942145 2.781153 104 V 0.961621 2.412147 105 V 1.031187 2.555739 106 V 1.036589 2.761373 107 V 1.074057 2.327779 108 V 1.103315 2.818273 109 V 1.113369 3.133914 110 V 1.161706 2.395468 111 V 1.173696 2.571802 112 V 1.204082 2.572447 113 V 1.221993 2.318127 114 V 1.259595 2.509880 115 V 1.305527 2.580256 116 V 1.331863 2.540133 117 V 1.377206 2.967995 118 V 1.393689 2.869613 119 V 1.490026 2.675618 120 V 1.494220 2.633116 121 V 1.537462 2.718242 122 V 1.581932 2.733842 123 V 1.589730 2.702918 124 V 1.635993 2.843517 125 V 1.640492 2.937954 126 V 1.677456 2.901143 127 V 1.698075 2.990662 128 V 1.718221 3.021690 129 V 1.731249 2.966285 130 V 1.761489 3.077092 131 V 1.776056 3.023093 132 V 1.792735 3.070047 133 V 1.823306 3.323636 134 V 1.826933 3.009072 135 V 1.865796 3.321496 136 V 1.897124 3.230393 137 V 1.923857 3.305714 138 V 1.932180 3.384975 139 V 1.966403 3.813634 140 V 1.990858 3.477783 141 V 2.009046 3.688831 142 V 2.025387 3.448706 143 V 2.048527 3.456463 144 V 2.050596 3.711169 145 V 2.072632 3.503083 146 V 2.101587 3.515502 147 V 2.118532 3.565859 148 V 2.124761 3.541582 149 V 2.188210 3.443887 150 V 2.198810 3.723342 151 V 2.202649 3.985255 152 V 2.236057 3.747332 153 V 2.251516 3.643435 154 V 2.306365 3.762336 155 V 2.350979 3.728555 156 V 2.371624 3.810890 157 V 2.385003 3.778501 158 V 2.406214 3.737931 159 V 2.428234 3.970070 160 V 2.437804 3.882912 161 V 2.447197 3.882260 162 V 2.473023 3.927431 163 V 2.534579 3.958995 164 V 2.574834 4.025817 165 V 2.608658 4.255550 166 V 2.661682 4.187911 167 V 2.666877 4.142268 168 V 2.697160 4.224059 169 V 2.697347 4.170088 170 V 2.731098 4.242091 171 V 2.774341 4.458657 172 V 2.786438 4.314537 173 V 2.823447 4.367668 174 V 2.871943 4.586254 175 V 2.895168 4.661584 176 V 2.913319 4.624277 177 V 2.998305 4.599534 178 V 3.151904 5.081266 179 V 3.997313 10.765448 180 V 4.170994 10.159050 181 V 4.184580 10.552261 182 V 4.264404 10.282822 183 V 4.281475 10.292239 184 V 4.416798 10.680810 185 V 4.428335 10.553444 186 V 4.557171 10.557307 187 V 4.564983 10.641524 188 V 4.709438 11.103162 189 V 5.028463 12.111825 Total kinetic energy from orbitals= 4.958034726957D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 132.336 0.001 145.411 9.794 -0.004 115.188 Calling FoFJK, ICntrl= 100147 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 -0.004553112 -0.001298089 0.002538119 2 6 0.002730460 0.001820744 -0.004850146 3 6 0.002717128 -0.001831715 -0.004833898 4 6 -0.004558839 0.001294013 0.002540591 5 1 0.006958214 -0.000392146 -0.003529101 6 1 0.006959388 0.000401408 -0.003531591 7 6 -0.012742387 0.007449984 0.002776223 8 1 0.006807987 -0.006257342 0.006248469 9 6 -0.012811864 -0.007453624 0.002825181 10 1 0.006819596 0.006258680 0.006237482 11 1 -0.000220254 0.008648460 -0.001007501 12 1 -0.000217004 -0.008647272 -0.001007156 13 6 -0.003382947 -0.007545998 0.007585863 14 1 0.005282348 0.001213300 -0.002943083 15 1 -0.003994819 0.000771683 -0.004259582 16 6 -0.003378686 0.007546480 0.007598580 17 1 0.005277958 -0.001214155 -0.002943493 18 1 -0.003998290 -0.000769849 -0.004261059 19 8 -0.003225256 -0.013079011 0.004469317 20 8 -0.003169998 0.013085606 0.004453687 21 6 0.018862467 -0.000000797 -0.023641150 22 1 -0.007515429 -0.000005889 0.000004302 23 1 0.001353341 0.000005529 0.009529943 ------------------------------------------------------------------- Cartesian Forces: Max 0.023641150 RMS 0.006556591 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013102405 RMS 0.003039508 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00340 0.00349 0.00372 0.01059 0.01360 Eigenvalues --- 0.01994 0.02275 0.02419 0.02609 0.03420 Eigenvalues --- 0.03531 0.03998 0.04071 0.04328 0.04419 Eigenvalues --- 0.04504 0.04835 0.05657 0.06206 0.06697 Eigenvalues --- 0.06974 0.06987 0.08000 0.08030 0.08259 Eigenvalues --- 0.08833 0.08845 0.09617 0.10040 0.10159 Eigenvalues --- 0.10351 0.10877 0.11140 0.11298 0.12333 Eigenvalues --- 0.16947 0.17582 0.19517 0.19645 0.22011 Eigenvalues --- 0.22615 0.24155 0.24780 0.25203 0.25425 Eigenvalues --- 0.26608 0.27776 0.28764 0.29794 0.31294 Eigenvalues --- 0.31430 0.31452 0.31578 0.31674 0.31828 Eigenvalues --- 0.32323 0.32362 0.32632 0.34091 0.37189 Eigenvalues --- 0.37801 0.37883 0.52362 RFO step: Lambda=-8.74376559D-03 EMin= 3.40442600D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02121858 RMS(Int)= 0.00063409 Iteration 2 RMS(Cart)= 0.00055066 RMS(Int)= 0.00029290 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00029290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86814 0.00118 0.00000 -0.00583 -0.00586 2.86228 R2 2.53611 -0.00452 0.00000 -0.00552 -0.00560 2.53051 R3 2.03746 0.00606 0.00000 0.01569 0.01569 2.05315 R4 2.93620 -0.00191 0.00000 -0.00500 -0.00490 2.93129 R5 2.09219 -0.00864 0.00000 -0.02521 -0.02521 2.06698 R6 2.93041 -0.00016 0.00000 0.00600 0.00593 2.93634 R7 2.86812 0.00118 0.00000 -0.00580 -0.00583 2.86228 R8 2.93616 -0.00191 0.00000 -0.00497 -0.00487 2.93129 R9 2.09219 -0.00864 0.00000 -0.02521 -0.02521 2.06698 R10 2.93044 -0.00017 0.00000 0.00597 0.00590 2.93634 R11 2.03747 0.00606 0.00000 0.01568 0.01568 2.05315 R12 2.09156 -0.00849 0.00000 -0.02407 -0.02407 2.06749 R13 2.94336 -0.00464 0.00000 -0.00726 -0.00731 2.93604 R14 2.72820 -0.00479 0.00000 -0.02813 -0.02821 2.69998 R15 2.09152 -0.00848 0.00000 -0.02403 -0.02403 2.06749 R16 2.72848 -0.00484 0.00000 -0.02840 -0.02849 2.69999 R17 2.08775 -0.00608 0.00000 -0.01896 -0.01896 2.06879 R18 2.08550 -0.00562 0.00000 -0.01708 -0.01708 2.06843 R19 2.91806 0.00362 0.00000 0.01888 0.01866 2.93672 R20 2.08775 -0.00607 0.00000 -0.01895 -0.01895 2.06880 R21 2.08552 -0.00563 0.00000 -0.01709 -0.01709 2.06843 R22 2.71861 -0.01310 0.00000 -0.05183 -0.05155 2.66706 R23 2.71857 -0.01310 0.00000 -0.05179 -0.05150 2.66707 R24 2.07695 -0.00120 0.00000 0.00561 0.00561 2.08256 R25 2.07756 -0.00398 0.00000 -0.00489 -0.00489 2.07267 A1 1.99982 -0.00018 0.00000 -0.00247 -0.00255 1.99727 A2 2.08009 0.00511 0.00000 0.04065 0.04069 2.12077 A3 2.20317 -0.00492 0.00000 -0.03814 -0.03810 2.16506 A4 1.84545 0.00091 0.00000 0.01091 0.01091 1.85636 A5 1.97472 -0.00102 0.00000 -0.00820 -0.00819 1.96653 A6 1.87382 0.00149 0.00000 0.01125 0.01131 1.88513 A7 1.92787 -0.00021 0.00000 -0.00778 -0.00780 1.92007 A8 1.90746 -0.00101 0.00000 -0.00866 -0.00865 1.89881 A9 1.93131 -0.00012 0.00000 0.00297 0.00284 1.93415 A10 1.84549 0.00091 0.00000 0.01091 0.01090 1.85639 A11 1.97471 -0.00102 0.00000 -0.00820 -0.00819 1.96652 A12 1.87386 0.00149 0.00000 0.01123 0.01129 1.88516 A13 1.92791 -0.00021 0.00000 -0.00781 -0.00782 1.92009 A14 1.90739 -0.00101 0.00000 -0.00865 -0.00864 1.89875 A15 1.93127 -0.00011 0.00000 0.00301 0.00288 1.93415 A16 1.99981 -0.00017 0.00000 -0.00245 -0.00253 1.99729 A17 2.20325 -0.00493 0.00000 -0.03822 -0.03818 2.16506 A18 2.08001 0.00511 0.00000 0.04070 0.04074 2.12076 A19 1.95091 -0.00290 0.00000 -0.03499 -0.03630 1.91461 A20 1.91451 0.00027 0.00000 -0.00226 -0.00236 1.91215 A21 1.95088 0.00336 0.00000 0.03180 0.03182 1.98270 A22 1.99168 -0.00099 0.00000 -0.02936 -0.03028 1.96140 A23 1.81461 0.00220 0.00000 0.04674 0.04731 1.86192 A24 1.83644 -0.00157 0.00000 -0.00573 -0.00592 1.83052 A25 1.91452 0.00027 0.00000 -0.00228 -0.00238 1.91214 A26 1.95104 -0.00290 0.00000 -0.03507 -0.03639 1.91465 A27 1.95086 0.00336 0.00000 0.03180 0.03182 1.98268 A28 1.99180 -0.00099 0.00000 -0.02946 -0.03039 1.96141 A29 1.83631 -0.00156 0.00000 -0.00561 -0.00580 1.83051 A30 1.81448 0.00220 0.00000 0.04685 0.04742 1.86190 A31 1.90693 0.00013 0.00000 -0.00323 -0.00320 1.90373 A32 1.91160 -0.00082 0.00000 -0.00849 -0.00847 1.90312 A33 1.91979 -0.00144 0.00000 -0.00837 -0.00839 1.91141 A34 1.85904 -0.00024 0.00000 0.00615 0.00608 1.86511 A35 1.93618 0.00126 0.00000 0.00788 0.00777 1.94395 A36 1.92925 0.00113 0.00000 0.00625 0.00625 1.93550 A37 1.91981 -0.00144 0.00000 -0.00838 -0.00840 1.91142 A38 1.90696 0.00013 0.00000 -0.00323 -0.00320 1.90376 A39 1.91158 -0.00082 0.00000 -0.00850 -0.00849 1.90309 A40 1.93620 0.00126 0.00000 0.00787 0.00776 1.94396 A41 1.92923 0.00113 0.00000 0.00626 0.00626 1.93549 A42 1.85901 -0.00024 0.00000 0.00617 0.00610 1.86510 A43 1.91068 -0.00021 0.00000 -0.00442 -0.00410 1.90658 A44 1.91067 -0.00020 0.00000 -0.00440 -0.00408 1.90659 A45 1.87051 0.00353 0.00000 0.01948 0.01918 1.88969 A46 1.91195 0.00109 0.00000 0.01649 0.01607 1.92803 A47 1.87353 0.00157 0.00000 0.02855 0.02758 1.90111 A48 1.91205 0.00108 0.00000 0.01638 0.01596 1.92802 A49 1.87348 0.00158 0.00000 0.02861 0.02764 1.90112 A50 2.01660 -0.00804 0.00000 -0.10141 -0.10127 1.91533 D1 -1.03108 0.00087 0.00000 0.00334 0.00317 -1.02791 D2 3.13988 0.00112 0.00000 0.01046 0.01036 -3.13295 D3 1.00389 0.00086 0.00000 0.00405 0.00410 1.00799 D4 2.12570 0.00019 0.00000 0.00116 0.00101 2.12671 D5 0.01347 0.00044 0.00000 0.00828 0.00820 0.02167 D6 -2.12252 0.00018 0.00000 0.00187 0.00194 -2.12058 D7 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 -3.12512 -0.00084 0.00000 -0.00322 -0.00306 -3.12818 D9 3.12517 0.00084 0.00000 0.00318 0.00302 3.12819 D10 0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00001 D11 -1.25067 0.00279 0.00000 0.06457 0.06412 -1.18655 D12 0.97657 -0.00051 0.00000 -0.00247 -0.00232 0.97425 D13 3.00661 -0.00026 0.00000 0.00805 0.00815 3.01476 D14 0.89169 0.00200 0.00000 0.05697 0.05648 0.94817 D15 3.11893 -0.00129 0.00000 -0.01007 -0.00996 3.10897 D16 -1.13422 -0.00105 0.00000 0.00045 0.00051 -1.13371 D17 3.02046 0.00106 0.00000 0.04995 0.04946 3.06992 D18 -1.03549 -0.00224 0.00000 -0.01708 -0.01698 -1.05247 D19 0.99455 -0.00199 0.00000 -0.00657 -0.00651 0.98804 D20 -0.95510 -0.00015 0.00000 -0.00090 -0.00102 -0.95612 D21 -3.08444 -0.00087 0.00000 -0.00322 -0.00324 -3.08768 D22 1.16858 -0.00019 0.00000 -0.00399 -0.00399 1.16460 D23 1.03869 0.00120 0.00000 0.01346 0.01334 1.05202 D24 -1.09066 0.00048 0.00000 0.01114 0.01112 -1.07955 D25 -3.12082 0.00115 0.00000 0.01037 0.01037 -3.11045 D26 -3.11781 0.00019 0.00000 -0.00007 -0.00022 -3.11803 D27 1.03603 -0.00053 0.00000 -0.00239 -0.00244 1.03359 D28 -0.99412 0.00015 0.00000 -0.00316 -0.00319 -0.99731 D29 1.03105 -0.00087 0.00000 -0.00333 -0.00316 1.02789 D30 -2.12574 -0.00019 0.00000 -0.00114 -0.00100 -2.12674 D31 -3.13984 -0.00112 0.00000 -0.01049 -0.01039 3.13296 D32 -0.01345 -0.00044 0.00000 -0.00830 -0.00822 -0.02167 D33 -1.00388 -0.00086 0.00000 -0.00404 -0.00409 -1.00797 D34 2.12251 -0.00018 0.00000 -0.00185 -0.00192 2.12059 D35 -0.97651 0.00051 0.00000 0.00252 0.00237 -0.97414 D36 1.25099 -0.00279 0.00000 -0.06474 -0.06429 1.18670 D37 -3.00638 0.00026 0.00000 -0.00813 -0.00824 -3.01461 D38 -3.11890 0.00130 0.00000 0.01014 0.01004 -3.10886 D39 -0.89139 -0.00201 0.00000 -0.05712 -0.05663 -0.94802 D40 1.13442 0.00105 0.00000 -0.00052 -0.00058 1.13385 D41 1.03559 0.00224 0.00000 0.01712 0.01701 1.05260 D42 -3.02009 -0.00107 0.00000 -0.05015 -0.04965 -3.06974 D43 -0.99427 0.00199 0.00000 0.00646 0.00640 -0.98787 D44 3.08426 0.00087 0.00000 0.00327 0.00330 3.08756 D45 -1.16875 0.00019 0.00000 0.00403 0.00403 -1.16471 D46 0.95496 0.00014 0.00000 0.00094 0.00106 0.95603 D47 1.09044 -0.00048 0.00000 -0.01107 -0.01105 1.07940 D48 3.12062 -0.00115 0.00000 -0.01031 -0.01031 3.11031 D49 -1.03885 -0.00120 0.00000 -0.01340 -0.01328 -1.05214 D50 -1.03623 0.00053 0.00000 0.00245 0.00251 -1.03372 D51 0.99395 -0.00015 0.00000 0.00321 0.00324 0.99720 D52 3.11766 -0.00020 0.00000 0.00012 0.00028 3.11793 D53 -0.00005 0.00000 0.00000 -0.00003 -0.00003 -0.00007 D54 -2.20462 0.00444 0.00000 0.07165 0.07139 -2.13323 D55 2.10090 0.00322 0.00000 0.03323 0.03312 2.13403 D56 2.20425 -0.00443 0.00000 -0.07148 -0.07123 2.13302 D57 -0.00032 0.00000 0.00000 0.00019 0.00019 -0.00013 D58 -1.97799 -0.00121 0.00000 -0.03823 -0.03808 -2.01606 D59 -2.10110 -0.00322 0.00000 -0.03323 -0.03312 -2.13422 D60 1.97751 0.00121 0.00000 0.03845 0.03830 2.01582 D61 -0.00015 0.00000 0.00000 0.00003 0.00003 -0.00012 D62 -1.88037 -0.00144 0.00000 -0.01132 -0.01120 -1.89157 D63 2.29556 -0.00108 0.00000 -0.01477 -0.01564 2.27991 D64 0.19653 -0.00028 0.00000 -0.00059 -0.00052 0.19601 D65 1.88053 0.00144 0.00000 0.01132 0.01121 1.89173 D66 -0.19629 0.00028 0.00000 0.00054 0.00047 -0.19582 D67 -2.29533 0.00108 0.00000 0.01473 0.01561 -2.27972 D68 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D69 2.11199 0.00002 0.00000 -0.00452 -0.00460 2.10739 D70 -2.11303 0.00123 0.00000 0.01202 0.01201 -2.10102 D71 -2.11173 -0.00002 0.00000 0.00443 0.00450 -2.10723 D72 0.00016 0.00000 0.00000 -0.00005 -0.00005 0.00011 D73 2.05833 0.00121 0.00000 0.01649 0.01655 2.07488 D74 2.11325 -0.00124 0.00000 -0.01209 -0.01208 2.10117 D75 -2.05805 -0.00121 0.00000 -0.01657 -0.01663 -2.07468 D76 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00009 D77 -0.32285 -0.00047 0.00000 -0.00398 -0.00411 -0.32696 D78 1.75022 0.00344 0.00000 0.03581 0.03612 1.78634 D79 -2.33081 -0.00479 0.00000 -0.06047 -0.06110 -2.39191 D80 0.32274 0.00048 0.00000 0.00400 0.00413 0.32688 D81 -1.75026 -0.00345 0.00000 -0.03586 -0.03616 -1.78643 D82 2.33074 0.00479 0.00000 0.06045 0.06109 2.39183 Item Value Threshold Converged? Maximum Force 0.013102 0.000450 NO RMS Force 0.003040 0.000300 NO Maximum Displacement 0.104989 0.001800 NO RMS Displacement 0.021364 0.001200 NO Predicted change in Energy=-4.775010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015520 0.669663 -0.664220 2 6 0 0.792515 1.296118 -0.027047 3 6 0 0.792590 -1.296106 -0.027340 4 6 0 2.015554 -0.669426 -0.664371 5 1 0 2.819381 1.278051 -1.069323 6 1 0 2.819450 -1.277683 -1.069601 7 6 0 -0.431141 0.776900 -0.826556 8 1 0 -0.414531 1.193538 -1.838050 9 6 0 -0.431135 -0.776788 -0.826679 10 1 0 -0.414654 -1.193280 -1.838238 11 1 0 0.818419 -2.389349 -0.050729 12 1 0 0.818254 2.389368 -0.050188 13 6 0 0.692767 -0.777189 1.433888 14 1 0 -0.216913 -1.176336 1.893953 15 1 0 1.537578 -1.167658 2.009994 16 6 0 0.692771 0.776857 1.434063 17 1 0 -0.216855 1.175916 1.894315 18 1 0 1.537642 1.167180 2.010182 19 8 0 -1.687019 1.143776 -0.252487 20 8 0 -1.686946 -1.143757 -0.252520 21 6 0 -2.293180 -0.000015 0.309842 22 1 0 -2.174041 -0.000033 1.405426 23 1 0 -3.359530 -0.000041 0.053161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514654 0.000000 3 C 2.401130 2.592224 0.000000 4 C 1.339090 2.401118 1.514655 0.000000 5 H 1.086479 2.279221 3.438008 2.145412 0.000000 6 H 2.145413 3.437999 2.279213 1.086479 2.555735 7 C 2.454385 1.551173 2.536458 2.846837 3.297876 8 H 2.749085 2.178811 3.306682 3.279249 3.325097 9 C 2.846882 2.536468 1.551173 2.454416 3.853193 10 H 3.279424 3.306776 2.178844 2.749236 4.142184 11 H 3.341704 3.685634 1.093798 2.183535 4.300141 12 H 2.183545 1.093798 3.685635 3.341702 2.505628 13 C 2.871431 2.538283 1.553843 2.482755 3.874606 14 H 3.864676 3.289714 2.173662 3.433058 4.901439 15 H 3.279574 3.282506 2.173070 2.762051 4.136026 16 C 2.482731 1.553842 2.538275 2.871397 3.322742 17 H 3.433059 2.173686 3.289776 3.864688 4.244091 18 H 2.761941 2.173049 3.282434 3.279444 3.337439 19 O 3.755410 2.494418 3.485997 4.143235 4.581800 20 O 4.143217 3.485908 2.494396 3.755411 5.180666 21 C 4.467904 3.363773 3.363855 4.467929 5.447369 22 H 4.720631 3.540119 3.540271 4.720684 5.717705 23 H 5.463910 4.350396 4.350445 5.463923 6.408778 6 7 8 9 10 6 H 0.000000 7 C 3.853145 0.000000 8 H 4.141990 1.094068 0.000000 9 C 3.297910 1.553688 2.214798 0.000000 10 H 3.325260 2.214809 2.386818 1.094069 0.000000 11 H 2.505599 3.491195 4.189483 2.182622 2.479161 12 H 4.300146 2.182611 2.479158 3.491197 4.189577 13 C 3.322760 2.964451 3.976865 2.524544 3.479414 14 H 4.244104 3.355919 4.425292 2.758146 3.737464 15 H 3.337545 3.962723 4.918681 3.474957 4.315177 16 C 3.874563 2.524595 3.479435 2.964445 3.976906 17 H 4.901438 2.758310 3.737638 3.356006 4.425399 18 H 4.135874 3.474983 4.315155 3.962685 4.918695 19 O 5.180676 1.428769 2.033645 2.365482 3.097636 20 O 4.581829 2.365478 3.097724 1.428771 2.033637 21 C 5.447410 2.315639 3.093110 2.315657 3.093054 22 H 5.717788 2.936506 3.878225 2.936556 3.878226 23 H 6.408803 3.154838 3.697882 3.154830 3.697770 11 12 13 14 15 11 H 0.000000 12 H 4.778718 0.000000 13 C 2.195208 3.499330 0.000000 14 H 2.514975 4.191122 1.094758 0.000000 15 H 2.501259 4.173034 1.094564 1.758345 0.000000 16 C 3.499323 2.195208 1.554046 2.203177 2.196938 17 H 4.191193 2.514957 2.203184 2.352252 2.929804 18 H 4.172953 2.501276 2.196929 2.929853 2.334838 19 O 4.336000 2.805141 3.492470 3.485877 4.567228 20 O 2.805186 4.335890 2.939622 2.601808 3.939174 21 C 3.939667 3.939517 3.283802 2.864267 4.350702 22 H 4.096832 4.096569 2.970415 2.335101 3.937634 23 H 4.814026 4.813922 4.351032 3.827301 5.401314 16 17 18 19 20 16 C 0.000000 17 H 1.094759 0.000000 18 H 1.094564 1.758340 0.000000 19 O 2.939810 2.602148 3.939372 0.000000 20 O 3.492331 3.485821 4.567079 2.287533 0.000000 21 C 3.283795 2.864349 4.350712 1.411348 1.411353 22 H 2.970352 2.335047 3.937601 2.072237 2.072234 23 H 4.351047 3.827419 5.401354 2.049154 2.049163 21 22 23 21 C 0.000000 22 H 1.102044 0.000000 23 H 1.096808 1.798335 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.020134 -0.669662 -0.665499 2 6 0 -0.796917 -1.296118 -0.028735 3 6 0 -0.796987 1.296106 -0.029029 4 6 0 -2.020165 0.669427 -0.665651 5 1 0 -2.824131 -1.278049 -1.070333 6 1 0 -2.824196 1.277685 -1.070612 7 6 0 0.426473 -0.776902 -0.828653 8 1 0 0.409524 -1.193541 -1.840142 9 6 0 0.426469 0.776785 -0.828778 10 1 0 0.409650 1.193277 -1.840331 11 1 0 -0.822823 2.389349 -0.052410 12 1 0 -0.822665 -2.389368 -0.051866 13 6 0 -0.696676 0.777189 1.432166 14 1 0 0.213157 1.176336 1.891926 15 1 0 -1.541294 1.167661 2.008554 16 6 0 -0.696682 -0.776856 1.432342 17 1 0 0.213096 -1.175916 1.892290 18 1 0 -1.541361 -1.167178 2.008743 19 8 0 1.682542 -1.143780 -0.255005 20 8 0 1.682472 1.143753 -0.255039 21 6 0 2.288893 0.000011 0.307121 22 1 0 2.170121 0.000030 1.402745 23 1 0 3.355158 0.000035 0.050083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0129650 1.1827887 1.0835161 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1334222382 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.19D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_exoproduct_b3lyp_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000226 0.000002 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584833201 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -0.000240928 0.000590347 -0.000044989 2 6 0.000513670 -0.000661394 -0.000342888 3 6 0.000512901 0.000660877 -0.000341151 4 6 -0.000240643 -0.000591954 -0.000045237 5 1 0.000399430 -0.000107147 -0.000145297 6 1 0.000399438 0.000107688 -0.000145766 7 6 -0.001069695 0.001100818 0.000750698 8 1 0.000900033 -0.000653457 -0.000360438 9 6 -0.001070669 -0.001099461 0.000751192 10 1 0.000904064 0.000654929 -0.000360440 11 1 -0.000180236 -0.000111475 0.000051521 12 1 -0.000178945 0.000111300 0.000051364 13 6 -0.000011045 -0.000224522 0.000354269 14 1 -0.000060371 -0.000061109 -0.000119500 15 1 0.000086058 -0.000059754 -0.000155278 16 6 -0.000011132 0.000225251 0.000355534 17 1 -0.000061448 0.000060390 -0.000120832 18 1 0.000085277 0.000060456 -0.000154429 19 8 0.000053004 0.000726909 -0.000161247 20 8 0.000049648 -0.000727751 -0.000160854 21 6 -0.000096066 -0.000000706 -0.000694127 22 1 -0.000433348 -0.000000247 0.000311971 23 1 -0.000248999 0.000000011 0.000725926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100818 RMS 0.000457823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000696345 RMS 0.000195361 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= -4.66D-03 DEPred=-4.78D-03 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1104D-01 Trust test= 9.76D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00340 0.00349 0.00372 0.01058 0.01359 Eigenvalues --- 0.01994 0.02274 0.02419 0.02617 0.03418 Eigenvalues --- 0.03530 0.03998 0.04071 0.04328 0.04425 Eigenvalues --- 0.04504 0.04835 0.05664 0.06203 0.06692 Eigenvalues --- 0.06973 0.06988 0.08000 0.08140 0.08267 Eigenvalues --- 0.08831 0.08863 0.09616 0.10038 0.10156 Eigenvalues --- 0.10348 0.10873 0.11070 0.11297 0.12329 Eigenvalues --- 0.16939 0.17586 0.19516 0.19644 0.22010 Eigenvalues --- 0.22619 0.24153 0.24776 0.25200 0.25428 Eigenvalues --- 0.26599 0.28052 0.28759 0.29766 0.31293 Eigenvalues --- 0.31430 0.31452 0.31625 0.31674 0.31829 Eigenvalues --- 0.32323 0.32353 0.32698 0.34168 0.37532 Eigenvalues --- 0.37717 0.37883 0.52379 RFO step: Lambda=-7.01020731D-05 EMin= 3.40418630D-03 Quartic linear search produced a step of 0.05388. Iteration 1 RMS(Cart)= 0.00367795 RMS(Int)= 0.00003366 Iteration 2 RMS(Cart)= 0.00002378 RMS(Int)= 0.00002344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86228 0.00005 -0.00032 -0.00004 -0.00036 2.86192 R2 2.53051 0.00010 -0.00030 0.00113 0.00082 2.53133 R3 2.05315 0.00029 0.00085 -0.00007 0.00077 2.05392 R4 2.93129 0.00012 -0.00026 0.00038 0.00012 2.93141 R5 2.06698 0.00011 -0.00136 0.00192 0.00056 2.06754 R6 2.93634 0.00009 0.00032 0.00018 0.00049 2.93683 R7 2.86228 0.00005 -0.00031 -0.00004 -0.00036 2.86192 R8 2.93129 0.00012 -0.00026 0.00037 0.00012 2.93141 R9 2.06698 0.00011 -0.00136 0.00192 0.00056 2.06754 R10 2.93634 0.00009 0.00032 0.00018 0.00049 2.93683 R11 2.05315 0.00029 0.00084 -0.00007 0.00077 2.05392 R12 2.06749 0.00010 -0.00130 0.00186 0.00056 2.06805 R13 2.93604 0.00039 -0.00039 0.00247 0.00208 2.93812 R14 2.69998 0.00034 -0.00152 -0.00035 -0.00187 2.69811 R15 2.06749 0.00010 -0.00129 0.00185 0.00056 2.06805 R16 2.69999 0.00034 -0.00154 -0.00034 -0.00188 2.69811 R17 2.06879 0.00002 -0.00102 0.00120 0.00018 2.06897 R18 2.06843 0.00001 -0.00092 0.00088 -0.00004 2.06839 R19 2.93672 0.00040 0.00101 -0.00026 0.00072 2.93745 R20 2.06880 0.00002 -0.00102 0.00120 0.00018 2.06897 R21 2.06843 0.00001 -0.00092 0.00088 -0.00004 2.06839 R22 2.66706 0.00070 -0.00278 0.00568 0.00292 2.66998 R23 2.66707 0.00069 -0.00277 0.00567 0.00291 2.66998 R24 2.08256 0.00026 0.00030 0.00049 0.00079 2.08335 R25 2.07267 0.00007 -0.00026 0.00022 -0.00004 2.07263 A1 1.99727 -0.00001 -0.00014 -0.00029 -0.00043 1.99684 A2 2.12077 0.00034 0.00219 0.00099 0.00319 2.12396 A3 2.16506 -0.00033 -0.00205 -0.00072 -0.00277 2.16229 A4 1.85636 0.00011 0.00059 -0.00079 -0.00020 1.85616 A5 1.96653 -0.00007 -0.00044 0.00164 0.00120 1.96773 A6 1.88513 0.00005 0.00061 0.00035 0.00096 1.88609 A7 1.92007 -0.00011 -0.00042 -0.00105 -0.00148 1.91860 A8 1.89881 0.00001 -0.00047 0.00148 0.00102 1.89983 A9 1.93415 0.00002 0.00015 -0.00154 -0.00140 1.93275 A10 1.85639 0.00011 0.00059 -0.00082 -0.00023 1.85616 A11 1.96652 -0.00007 -0.00044 0.00165 0.00121 1.96773 A12 1.88516 0.00005 0.00061 0.00032 0.00093 1.88609 A13 1.92009 -0.00011 -0.00042 -0.00107 -0.00149 1.91859 A14 1.89875 0.00001 -0.00047 0.00154 0.00108 1.89983 A15 1.93415 0.00002 0.00016 -0.00154 -0.00140 1.93276 A16 1.99729 -0.00001 -0.00014 -0.00031 -0.00045 1.99684 A17 2.16506 -0.00033 -0.00206 -0.00072 -0.00277 2.16229 A18 2.12076 0.00034 0.00220 0.00100 0.00320 2.12396 A19 1.91461 -0.00020 -0.00196 -0.00272 -0.00480 1.90980 A20 1.91215 -0.00007 -0.00013 -0.00058 -0.00072 1.91143 A21 1.98270 0.00021 0.00171 0.00371 0.00542 1.98812 A22 1.96140 -0.00026 -0.00163 -0.00685 -0.00855 1.95284 A23 1.86192 0.00026 0.00255 0.00545 0.00804 1.86996 A24 1.83052 0.00009 -0.00032 0.00114 0.00081 1.83133 A25 1.91214 -0.00007 -0.00013 -0.00057 -0.00071 1.91143 A26 1.91465 -0.00020 -0.00196 -0.00276 -0.00485 1.90980 A27 1.98268 0.00021 0.00171 0.00373 0.00544 1.98812 A28 1.96141 -0.00026 -0.00164 -0.00685 -0.00857 1.95284 A29 1.83051 0.00009 -0.00031 0.00114 0.00081 1.83133 A30 1.86190 0.00026 0.00255 0.00546 0.00806 1.86997 A31 1.90373 -0.00005 -0.00017 -0.00103 -0.00120 1.90253 A32 1.90312 -0.00008 -0.00046 -0.00051 -0.00096 1.90216 A33 1.91141 -0.00007 -0.00045 -0.00005 -0.00051 1.91090 A34 1.86511 0.00004 0.00033 0.00097 0.00130 1.86641 A35 1.94395 0.00009 0.00042 0.00017 0.00058 1.94453 A36 1.93550 0.00006 0.00034 0.00043 0.00076 1.93626 A37 1.91142 -0.00007 -0.00045 -0.00006 -0.00052 1.91090 A38 1.90376 -0.00005 -0.00017 -0.00106 -0.00123 1.90253 A39 1.90309 -0.00008 -0.00046 -0.00048 -0.00093 1.90216 A40 1.94396 0.00009 0.00042 0.00016 0.00057 1.94453 A41 1.93549 0.00006 0.00034 0.00044 0.00077 1.93626 A42 1.86510 0.00004 0.00033 0.00098 0.00131 1.86641 A43 1.90658 -0.00005 -0.00022 -0.00237 -0.00259 1.90399 A44 1.90659 -0.00005 -0.00022 -0.00239 -0.00260 1.90399 A45 1.88969 -0.00007 0.00103 -0.00061 0.00039 1.89008 A46 1.92803 0.00009 0.00087 -0.00041 0.00044 1.92847 A47 1.90111 0.00026 0.00149 0.00072 0.00215 1.90326 A48 1.92802 0.00009 0.00086 -0.00039 0.00046 1.92847 A49 1.90112 0.00026 0.00149 0.00071 0.00214 1.90326 A50 1.91533 -0.00061 -0.00546 0.00001 -0.00544 1.90989 D1 -1.02791 -0.00002 0.00017 -0.00147 -0.00131 -1.02922 D2 -3.13295 0.00008 0.00056 -0.00062 -0.00007 -3.13301 D3 1.00799 0.00006 0.00022 0.00002 0.00024 1.00823 D4 2.12671 -0.00003 0.00005 0.00038 0.00043 2.12713 D5 0.02167 0.00007 0.00044 0.00123 0.00167 0.02334 D6 -2.12058 0.00006 0.00010 0.00187 0.00198 -2.11860 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12818 -0.00001 -0.00016 0.00188 0.00172 -3.12646 D9 3.12819 0.00001 0.00016 -0.00189 -0.00173 3.12646 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -1.18655 0.00050 0.00345 0.01195 0.01537 -1.17118 D12 0.97425 -0.00001 -0.00013 0.00116 0.00104 0.97530 D13 3.01476 0.00018 0.00044 0.00450 0.00494 3.01970 D14 0.94817 0.00042 0.00304 0.01284 0.01585 0.96401 D15 3.10897 -0.00009 -0.00054 0.00205 0.00152 3.11049 D16 -1.13371 0.00010 0.00003 0.00539 0.00542 -1.12829 D17 3.06992 0.00038 0.00266 0.01122 0.01385 3.08377 D18 -1.05247 -0.00012 -0.00091 0.00043 -0.00048 -1.05295 D19 0.98804 0.00006 -0.00035 0.00377 0.00342 0.99146 D20 -0.95612 -0.00003 -0.00005 -0.00014 -0.00021 -0.95632 D21 -3.08768 -0.00007 -0.00017 0.00037 0.00019 -3.08749 D22 1.16460 -0.00005 -0.00021 0.00005 -0.00016 1.16443 D23 1.05202 0.00012 0.00072 -0.00012 0.00060 1.05262 D24 -1.07955 0.00008 0.00060 0.00040 0.00099 -1.07855 D25 -3.11045 0.00011 0.00056 0.00008 0.00064 -3.10981 D26 -3.11803 0.00001 -0.00001 -0.00143 -0.00145 -3.11948 D27 1.03359 -0.00003 -0.00013 -0.00092 -0.00105 1.03254 D28 -0.99731 -0.00001 -0.00017 -0.00123 -0.00141 -0.99872 D29 1.02789 0.00002 -0.00017 0.00149 0.00133 1.02922 D30 -2.12674 0.00003 -0.00005 -0.00035 -0.00040 -2.12713 D31 3.13296 -0.00008 -0.00056 0.00060 0.00005 3.13301 D32 -0.02167 -0.00007 -0.00044 -0.00123 -0.00167 -0.02334 D33 -1.00797 -0.00006 -0.00022 -0.00004 -0.00026 -1.00823 D34 2.12059 -0.00006 -0.00010 -0.00188 -0.00199 2.11860 D35 -0.97414 0.00001 0.00013 -0.00127 -0.00115 -0.97529 D36 1.18670 -0.00050 -0.00346 -0.01209 -0.01552 1.17118 D37 -3.01461 -0.00018 -0.00044 -0.00463 -0.00509 -3.01970 D38 -3.10886 0.00009 0.00054 -0.00215 -0.00162 -3.11048 D39 -0.94802 -0.00042 -0.00305 -0.01298 -0.01599 -0.96401 D40 1.13385 -0.00010 -0.00003 -0.00552 -0.00555 1.12829 D41 1.05260 0.00012 0.00092 -0.00056 0.00035 1.05295 D42 -3.06974 -0.00038 -0.00268 -0.01139 -0.01402 -3.08376 D43 -0.98787 -0.00007 0.00034 -0.00393 -0.00359 -0.99146 D44 3.08756 0.00007 0.00018 -0.00025 -0.00007 3.08749 D45 -1.16471 0.00005 0.00022 0.00006 0.00028 -1.16443 D46 0.95603 0.00003 0.00006 0.00023 0.00030 0.95632 D47 1.07940 -0.00008 -0.00060 -0.00025 -0.00085 1.07855 D48 3.11031 -0.00010 -0.00056 0.00006 -0.00050 3.10981 D49 -1.05214 -0.00012 -0.00072 0.00023 -0.00048 -1.05262 D50 -1.03372 0.00003 0.00014 0.00104 0.00118 -1.03254 D51 0.99720 0.00001 0.00017 0.00135 0.00152 0.99872 D52 3.11793 -0.00001 0.00001 0.00152 0.00154 3.11948 D53 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D54 -2.13323 0.00049 0.00385 0.00866 0.01248 -2.12075 D55 2.13403 0.00026 0.00178 0.00488 0.00665 2.14068 D56 2.13302 -0.00049 -0.00384 -0.00847 -0.01228 2.12075 D57 -0.00013 0.00000 0.00001 0.00012 0.00013 0.00000 D58 -2.01606 -0.00023 -0.00205 -0.00366 -0.00569 -2.02176 D59 -2.13422 -0.00026 -0.00178 -0.00470 -0.00647 -2.14068 D60 2.01582 0.00023 0.00206 0.00390 0.00594 2.02176 D61 -0.00012 0.00000 0.00000 0.00011 0.00011 0.00000 D62 -1.89157 -0.00009 -0.00060 0.00269 0.00209 -1.88949 D63 2.27991 -0.00013 -0.00084 0.00007 -0.00084 2.27907 D64 0.19601 0.00000 -0.00003 0.00478 0.00475 0.20077 D65 1.89173 0.00009 0.00060 -0.00285 -0.00224 1.88949 D66 -0.19582 0.00000 0.00003 -0.00496 -0.00494 -0.20076 D67 -2.27972 0.00013 0.00084 -0.00025 0.00066 -2.27906 D68 0.00006 0.00000 0.00000 -0.00005 -0.00006 0.00000 D69 2.10739 -0.00005 -0.00025 -0.00132 -0.00157 2.10581 D70 -2.10102 0.00011 0.00065 0.00031 0.00095 -2.10007 D71 -2.10723 0.00004 0.00024 0.00116 0.00141 -2.10582 D72 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D73 2.07488 0.00015 0.00089 0.00152 0.00242 2.07730 D74 2.10117 -0.00011 -0.00065 -0.00045 -0.00110 2.10007 D75 -2.07468 -0.00016 -0.00090 -0.00172 -0.00262 -2.07730 D76 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D77 -0.32696 0.00003 -0.00022 -0.00803 -0.00827 -0.33523 D78 1.78634 0.00015 0.00195 -0.00915 -0.00719 1.77915 D79 -2.39191 -0.00039 -0.00329 -0.00894 -0.01227 -2.40418 D80 0.32688 -0.00003 0.00022 0.00811 0.00835 0.33523 D81 -1.78643 -0.00015 -0.00195 0.00924 0.00728 -1.77915 D82 2.39183 0.00039 0.00329 0.00902 0.01235 2.40418 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.018084 0.001800 NO RMS Displacement 0.003681 0.001200 NO Predicted change in Energy=-4.976052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013454 0.669849 -0.665569 2 6 0 0.791764 1.295651 -0.025689 3 6 0 0.791789 -1.295633 -0.025954 4 6 0 2.013466 -0.669675 -0.665706 5 1 0 2.818948 1.275948 -1.071952 6 1 0 2.818972 -1.275676 -1.072214 7 6 0 -0.433159 0.777472 -0.824057 8 1 0 -0.405107 1.185575 -1.839094 9 6 0 -0.433146 -0.777316 -0.824213 10 1 0 -0.405085 -1.185212 -1.839334 11 1 0 0.815973 -2.389228 -0.048501 12 1 0 0.815926 2.389251 -0.048010 13 6 0 0.694362 -0.777356 1.435940 14 1 0 -0.215091 -1.177139 1.896127 15 1 0 1.540475 -1.168580 2.009578 16 6 0 0.694346 0.777073 1.436099 17 1 0 -0.215115 1.176743 1.896368 18 1 0 1.540452 1.168196 2.009818 19 8 0 -1.690979 1.145188 -0.257289 20 8 0 -1.690956 -1.145169 -0.257516 21 6 0 -2.295963 -0.000054 0.307232 22 1 0 -2.174677 -0.000161 1.403002 23 1 0 -3.364153 -0.000040 0.058409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514463 0.000000 3 C 2.400977 2.591284 0.000000 4 C 1.339525 2.400976 1.514464 0.000000 5 H 1.086887 2.281344 3.437516 2.144595 0.000000 6 H 2.144595 3.437515 2.281343 1.086887 2.551624 7 C 2.454102 1.551238 2.536775 2.846978 3.299414 8 H 2.737256 2.175559 3.297943 3.266234 3.315299 9 C 2.846981 2.536777 1.551236 2.454103 3.854008 10 H 3.266237 3.297944 2.175556 2.737255 4.128023 11 H 3.342557 3.685029 1.094095 2.184444 4.300335 12 H 2.184444 1.094095 3.685029 3.342557 2.509980 13 C 2.872411 2.538347 1.554104 2.483656 3.875493 14 H 3.865238 3.289654 2.173073 3.433217 4.902298 15 H 3.280235 3.282577 2.172571 2.762204 4.135945 16 C 2.483657 1.554103 2.538347 2.872411 3.324625 17 H 3.433217 2.173073 3.289654 3.865237 4.245739 18 H 2.762205 2.172571 3.282578 3.280235 3.338183 19 O 3.757055 2.498058 3.489306 4.145292 4.584781 20 O 4.145292 3.489304 2.498056 3.757054 5.183083 21 C 4.468354 3.365077 3.365078 4.468353 5.449096 22 H 4.718934 3.538369 3.538373 4.718935 5.717529 23 H 5.467316 4.354025 4.354025 5.467316 6.413782 6 7 8 9 10 6 H 0.000000 7 C 3.854005 0.000000 8 H 4.128020 1.094366 0.000000 9 C 3.299414 1.554788 2.209912 0.000000 10 H 3.315297 2.209910 2.370787 1.094366 0.000000 11 H 2.509978 3.491390 4.180488 2.181808 2.479459 12 H 4.300335 2.181810 2.479463 3.491392 4.180490 13 C 3.324624 2.965869 3.973384 2.525780 3.478871 14 H 4.245738 3.356704 4.423845 2.758199 3.740299 15 H 3.338182 3.963816 4.913208 3.475434 4.312726 16 C 3.875493 2.525782 3.478874 2.965868 3.973383 17 H 4.902297 2.758201 3.740301 3.356702 4.423843 18 H 4.135945 3.475436 4.312728 3.963816 4.913208 19 O 5.183082 1.427779 2.038923 2.366341 3.096313 20 O 4.584780 2.366341 3.096315 1.427778 2.038925 21 C 5.449095 2.313958 3.096413 2.313956 3.096412 22 H 5.717531 2.932130 3.879244 2.932131 3.879245 23 H 6.413781 3.158163 3.709738 3.158162 3.709737 11 12 13 14 15 11 H 0.000000 12 H 4.778480 0.000000 13 C 2.194649 3.499184 0.000000 14 H 2.512734 4.190681 1.094853 0.000000 15 H 2.500115 4.173345 1.094544 1.759249 0.000000 16 C 3.499184 2.194649 1.554429 2.204006 2.197812 17 H 4.190681 2.512733 2.204007 2.353882 2.931801 18 H 4.173345 2.500115 2.197812 2.931800 2.336776 19 O 4.338259 2.806433 3.500436 3.494088 4.575424 20 O 2.806432 4.338258 2.948359 2.611011 3.947457 21 C 3.939396 3.939395 3.289411 2.870565 4.356799 22 H 4.093713 4.093707 2.972625 2.338467 3.941509 23 H 4.815922 4.815921 4.355841 3.831366 5.406286 16 17 18 19 20 16 C 0.000000 17 H 1.094853 0.000000 18 H 1.094544 1.759249 0.000000 19 O 2.948363 2.611017 3.947461 0.000000 20 O 3.500430 3.494081 4.575419 2.290357 0.000000 21 C 3.289409 2.870563 4.356798 1.412894 1.412892 22 H 2.972622 2.338461 3.941505 2.074212 2.074211 23 H 4.355840 3.831364 5.406285 2.052004 2.052004 21 22 23 21 C 0.000000 22 H 1.102462 0.000000 23 H 1.096787 1.795211 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018227 -0.669766 -0.669788 2 6 0 -0.797380 -1.295642 -0.028374 3 6 0 -0.797380 1.295642 -0.028383 4 6 0 -2.018227 0.669759 -0.669793 5 1 0 -2.823195 -1.275817 -1.077282 6 1 0 -2.823195 1.275808 -1.077292 7 6 0 0.428590 -0.777396 -0.825090 8 1 0 0.401860 -1.185398 -1.840203 9 6 0 0.428591 0.777392 -0.825093 10 1 0 0.401860 1.185389 -1.840208 11 1 0 -0.821524 2.389240 -0.050853 12 1 0 -0.821523 -2.389240 -0.050835 13 6 0 -0.701868 0.777220 1.433586 14 1 0 0.206987 1.176948 1.895001 15 1 0 -1.548727 1.168395 2.006157 16 6 0 -0.701867 -0.777209 1.433591 17 1 0 0.206988 -1.176934 1.895008 18 1 0 -1.548725 -1.168381 2.006166 19 8 0 1.685665 -1.145179 -0.256716 20 8 0 1.685663 1.145178 -0.256716 21 6 0 2.289922 0.000001 0.308709 22 1 0 2.167204 0.000001 1.404319 23 1 0 3.358436 0.000001 0.061281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111681 1.1810652 1.0822785 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8639983616 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_exoproduct_b3lyp_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 0.000679 0.000005 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880007 A.U. after 8 cycles NFock= 8 Conv=0.85D-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 0.000008543 0.000031119 -0.000010680 2 6 0.000004116 0.000019703 0.000037608 3 6 0.000004465 -0.000019686 0.000038116 4 6 0.000008529 -0.000031419 -0.000010786 5 1 0.000007642 -0.000002877 0.000000198 6 1 0.000007689 0.000002941 0.000000184 7 6 0.000140667 0.000017775 -0.000058832 8 1 -0.000078206 0.000001513 0.000022313 9 6 0.000141626 -0.000017261 -0.000059570 10 1 -0.000078690 -0.000001629 0.000022320 11 1 0.000000746 0.000024802 0.000000664 12 1 0.000000668 -0.000024839 0.000000582 13 6 -0.000000778 -0.000025109 0.000029404 14 1 0.000012939 0.000001226 -0.000010102 15 1 0.000000679 -0.000002400 -0.000005661 16 6 -0.000000357 0.000024936 0.000029228 17 1 0.000012703 -0.000001202 -0.000009955 18 1 0.000000636 0.000002489 -0.000005685 19 8 -0.000167619 -0.000141569 0.000102657 20 8 -0.000167585 0.000140737 0.000102264 21 6 0.000117381 0.000000813 -0.000243385 22 1 0.000014812 -0.000000052 -0.000001908 23 1 0.000009394 -0.000000010 0.000031027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243385 RMS 0.000061745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170494 RMS 0.000026924 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= -4.68D-05 DEPred=-4.98D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 8.4853D-01 1.6886D-01 Trust test= 9.41D-01 RLast= 5.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00340 0.00349 0.00372 0.01058 0.01359 Eigenvalues --- 0.01994 0.02274 0.02419 0.02734 0.03418 Eigenvalues --- 0.03529 0.04010 0.04071 0.04327 0.04480 Eigenvalues --- 0.04504 0.04835 0.05713 0.06202 0.06667 Eigenvalues --- 0.06973 0.06986 0.08000 0.08081 0.08271 Eigenvalues --- 0.08830 0.08880 0.09614 0.10036 0.10156 Eigenvalues --- 0.10350 0.10873 0.11018 0.11297 0.12328 Eigenvalues --- 0.16936 0.17594 0.19515 0.19644 0.22010 Eigenvalues --- 0.22614 0.24152 0.24769 0.25199 0.25423 Eigenvalues --- 0.26584 0.28295 0.28757 0.29721 0.31291 Eigenvalues --- 0.31430 0.31452 0.31623 0.31673 0.31829 Eigenvalues --- 0.32323 0.32355 0.32695 0.34237 0.37503 Eigenvalues --- 0.37703 0.37883 0.52372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.54188561D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96572 0.03428 Iteration 1 RMS(Cart)= 0.00020899 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86192 0.00002 0.00001 0.00007 0.00008 2.86200 R2 2.53133 0.00003 -0.00003 0.00009 0.00006 2.53139 R3 2.05392 0.00000 -0.00003 0.00004 0.00001 2.05393 R4 2.93141 0.00005 0.00000 0.00004 0.00004 2.93145 R5 2.06754 -0.00002 -0.00002 -0.00006 -0.00008 2.06746 R6 2.93683 0.00001 -0.00002 0.00006 0.00004 2.93687 R7 2.86192 0.00002 0.00001 0.00006 0.00008 2.86200 R8 2.93141 0.00005 0.00000 0.00004 0.00004 2.93145 R9 2.06754 -0.00002 -0.00002 -0.00006 -0.00008 2.06746 R10 2.93683 0.00001 -0.00002 0.00006 0.00004 2.93687 R11 2.05392 0.00000 -0.00003 0.00004 0.00001 2.05393 R12 2.06805 -0.00002 -0.00002 -0.00008 -0.00010 2.06795 R13 2.93812 0.00000 -0.00007 0.00015 0.00008 2.93820 R14 2.69811 0.00008 0.00006 0.00040 0.00047 2.69858 R15 2.06805 -0.00002 -0.00002 -0.00008 -0.00010 2.06795 R16 2.69811 0.00008 0.00006 0.00040 0.00047 2.69858 R17 2.06897 -0.00002 -0.00001 -0.00004 -0.00005 2.06892 R18 2.06839 0.00000 0.00000 -0.00001 -0.00001 2.06838 R19 2.93745 0.00001 -0.00002 0.00010 0.00008 2.93753 R20 2.06897 -0.00001 -0.00001 -0.00004 -0.00005 2.06892 R21 2.06839 0.00000 0.00000 -0.00001 -0.00001 2.06838 R22 2.66998 -0.00017 -0.00010 -0.00058 -0.00068 2.66930 R23 2.66998 -0.00017 -0.00010 -0.00058 -0.00068 2.66930 R24 2.08335 0.00000 -0.00003 0.00013 0.00010 2.08345 R25 2.07263 -0.00002 0.00000 0.00001 0.00001 2.07264 A1 1.99684 -0.00001 0.00001 -0.00003 -0.00001 1.99682 A2 2.12396 0.00001 -0.00011 0.00018 0.00007 2.12403 A3 2.16229 0.00000 0.00010 -0.00016 -0.00006 2.16223 A4 1.85616 -0.00001 0.00001 -0.00006 -0.00005 1.85611 A5 1.96773 0.00000 -0.00004 0.00002 -0.00002 1.96771 A6 1.88609 0.00000 -0.00003 0.00001 -0.00003 1.88607 A7 1.91860 0.00000 0.00005 -0.00003 0.00002 1.91861 A8 1.89983 0.00002 -0.00003 0.00015 0.00012 1.89995 A9 1.93275 -0.00001 0.00005 -0.00007 -0.00003 1.93273 A10 1.85616 -0.00001 0.00001 -0.00006 -0.00005 1.85611 A11 1.96773 0.00000 -0.00004 0.00002 -0.00002 1.96771 A12 1.88609 0.00000 -0.00003 0.00001 -0.00003 1.88607 A13 1.91859 0.00000 0.00005 -0.00003 0.00002 1.91861 A14 1.89983 0.00002 -0.00004 0.00015 0.00012 1.89995 A15 1.93276 -0.00001 0.00005 -0.00008 -0.00003 1.93273 A16 1.99684 -0.00001 0.00002 -0.00003 -0.00001 1.99682 A17 2.16229 0.00000 0.00010 -0.00016 -0.00006 2.16223 A18 2.12396 0.00001 -0.00011 0.00018 0.00007 2.12403 A19 1.90980 0.00002 0.00016 0.00034 0.00051 1.91031 A20 1.91143 0.00000 0.00002 -0.00003 -0.00001 1.91142 A21 1.98812 0.00004 -0.00019 0.00031 0.00013 1.98825 A22 1.95284 0.00001 0.00029 -0.00011 0.00019 1.95303 A23 1.86996 -0.00003 -0.00028 -0.00036 -0.00064 1.86933 A24 1.83133 -0.00004 -0.00003 -0.00018 -0.00021 1.83112 A25 1.91143 0.00000 0.00002 -0.00003 -0.00001 1.91142 A26 1.90980 0.00002 0.00017 0.00034 0.00051 1.91031 A27 1.98812 0.00004 -0.00019 0.00031 0.00013 1.98825 A28 1.95284 0.00001 0.00029 -0.00011 0.00019 1.95303 A29 1.83133 -0.00004 -0.00003 -0.00018 -0.00021 1.83112 A30 1.86997 -0.00003 -0.00028 -0.00036 -0.00064 1.86933 A31 1.90253 0.00000 0.00004 -0.00007 -0.00003 1.90250 A32 1.90216 0.00000 0.00003 -0.00012 -0.00009 1.90207 A33 1.91090 0.00000 0.00002 -0.00003 -0.00001 1.91089 A34 1.86641 0.00000 -0.00004 0.00011 0.00006 1.86647 A35 1.94453 0.00000 -0.00002 0.00005 0.00003 1.94456 A36 1.93626 0.00001 -0.00003 0.00006 0.00003 1.93630 A37 1.91090 0.00000 0.00002 -0.00003 -0.00001 1.91089 A38 1.90253 0.00000 0.00004 -0.00007 -0.00003 1.90250 A39 1.90216 0.00000 0.00003 -0.00012 -0.00009 1.90207 A40 1.94453 0.00000 -0.00002 0.00005 0.00003 1.94456 A41 1.93626 0.00001 -0.00003 0.00006 0.00003 1.93630 A42 1.86641 0.00000 -0.00004 0.00011 0.00006 1.86647 A43 1.90399 0.00001 0.00009 -0.00006 0.00002 1.90402 A44 1.90399 0.00001 0.00009 -0.00007 0.00002 1.90402 A45 1.89008 0.00006 -0.00001 0.00022 0.00021 1.89029 A46 1.92847 -0.00003 -0.00002 -0.00006 -0.00007 1.92840 A47 1.90326 0.00000 -0.00007 0.00025 0.00017 1.90343 A48 1.92847 -0.00003 -0.00002 -0.00006 -0.00007 1.92840 A49 1.90326 0.00000 -0.00007 0.00024 0.00017 1.90343 A50 1.90989 -0.00001 0.00019 -0.00058 -0.00039 1.90950 D1 -1.02922 -0.00001 0.00005 -0.00010 -0.00006 -1.02928 D2 -3.13301 -0.00001 0.00000 -0.00003 -0.00003 -3.13304 D3 1.00823 0.00001 -0.00001 0.00005 0.00004 1.00827 D4 2.12713 -0.00001 -0.00001 0.00014 0.00012 2.12726 D5 0.02334 0.00000 -0.00006 0.00021 0.00015 0.02349 D6 -2.11860 0.00001 -0.00007 0.00028 0.00022 -2.11839 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12646 0.00001 -0.00006 0.00024 0.00018 -3.12628 D9 3.12646 -0.00001 0.00006 -0.00024 -0.00018 3.12628 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17118 -0.00001 -0.00053 0.00002 -0.00051 -1.17169 D12 0.97530 0.00001 -0.00004 0.00009 0.00005 0.97535 D13 3.01970 -0.00001 -0.00017 0.00003 -0.00014 3.01956 D14 0.96401 -0.00001 -0.00054 -0.00001 -0.00056 0.96346 D15 3.11049 0.00001 -0.00005 0.00005 0.00000 3.11049 D16 -1.12829 -0.00002 -0.00019 0.00000 -0.00019 -1.12848 D17 3.08377 -0.00001 -0.00047 -0.00003 -0.00050 3.08326 D18 -1.05295 0.00001 0.00002 0.00004 0.00005 -1.05289 D19 0.99146 -0.00002 -0.00012 -0.00002 -0.00014 0.99133 D20 -0.95632 -0.00001 0.00001 -0.00005 -0.00004 -0.95636 D21 -3.08749 0.00000 -0.00001 -0.00004 -0.00005 -3.08754 D22 1.16443 0.00000 0.00001 -0.00006 -0.00006 1.16438 D23 1.05262 -0.00001 -0.00002 -0.00003 -0.00005 1.05256 D24 -1.07855 -0.00001 -0.00003 -0.00003 -0.00007 -1.07862 D25 -3.10981 0.00000 -0.00002 -0.00005 -0.00007 -3.10989 D26 -3.11948 -0.00001 0.00005 -0.00002 0.00003 -3.11945 D27 1.03254 0.00000 0.00004 -0.00002 0.00001 1.03255 D28 -0.99872 0.00000 0.00005 -0.00004 0.00001 -0.99871 D29 1.02922 0.00001 -0.00005 0.00010 0.00006 1.02928 D30 -2.12713 0.00001 0.00001 -0.00014 -0.00012 -2.12726 D31 3.13301 0.00001 0.00000 0.00003 0.00003 3.13304 D32 -0.02334 0.00000 0.00006 -0.00021 -0.00015 -0.02349 D33 -1.00823 -0.00001 0.00001 -0.00005 -0.00004 -1.00827 D34 2.11860 -0.00001 0.00007 -0.00028 -0.00022 2.11839 D35 -0.97529 -0.00001 0.00004 -0.00010 -0.00006 -0.97535 D36 1.17118 0.00001 0.00053 -0.00003 0.00051 1.17169 D37 -3.01970 0.00001 0.00017 -0.00004 0.00014 -3.01956 D38 -3.11048 -0.00001 0.00006 -0.00006 -0.00001 -3.11049 D39 -0.96401 0.00001 0.00055 0.00001 0.00056 -0.96346 D40 1.12829 0.00002 0.00019 -0.00001 0.00019 1.12848 D41 1.05295 -0.00001 -0.00001 -0.00005 -0.00006 1.05289 D42 -3.08376 0.00001 0.00048 0.00002 0.00050 -3.08326 D43 -0.99146 0.00002 0.00012 0.00001 0.00013 -0.99133 D44 3.08749 0.00000 0.00000 0.00005 0.00005 3.08754 D45 -1.16443 0.00000 -0.00001 0.00007 0.00006 -1.16438 D46 0.95632 0.00001 -0.00001 0.00005 0.00004 0.95636 D47 1.07855 0.00001 0.00003 0.00004 0.00007 1.07862 D48 3.10981 0.00000 0.00002 0.00006 0.00008 3.10989 D49 -1.05262 0.00001 0.00002 0.00004 0.00006 -1.05256 D50 -1.03254 0.00000 -0.00004 0.00003 -0.00001 -1.03255 D51 0.99872 0.00000 -0.00005 0.00005 0.00000 0.99872 D52 3.11948 0.00001 -0.00005 0.00003 -0.00002 3.11945 D53 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D54 -2.12075 -0.00003 -0.00043 -0.00033 -0.00076 -2.12151 D55 2.14068 0.00002 -0.00023 0.00025 0.00003 2.14070 D56 2.12075 0.00003 0.00042 0.00034 0.00076 2.12151 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02176 0.00005 0.00020 0.00059 0.00078 -2.02097 D59 -2.14068 -0.00002 0.00022 -0.00024 -0.00002 -2.14070 D60 2.02176 -0.00005 -0.00020 -0.00058 -0.00078 2.02097 D61 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D62 -1.88949 -0.00001 -0.00007 0.00037 0.00030 -1.88918 D63 2.27907 -0.00003 0.00003 0.00000 0.00003 2.27910 D64 0.20077 -0.00001 -0.00016 0.00039 0.00022 0.20099 D65 1.88949 0.00001 0.00008 -0.00038 -0.00031 1.88918 D66 -0.20076 0.00001 0.00017 -0.00040 -0.00023 -0.20099 D67 -2.27906 0.00003 -0.00002 -0.00001 -0.00004 -2.27910 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10581 0.00000 0.00005 -0.00008 -0.00002 2.10579 D70 -2.10007 0.00000 -0.00003 0.00013 0.00010 -2.09998 D71 -2.10582 0.00001 -0.00005 0.00007 0.00003 -2.10579 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07730 0.00000 -0.00008 0.00020 0.00012 2.07742 D74 2.10007 0.00000 0.00004 -0.00013 -0.00009 2.09998 D75 -2.07730 0.00000 0.00009 -0.00021 -0.00012 -2.07742 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.33523 0.00001 0.00028 -0.00074 -0.00046 -0.33569 D78 1.77915 0.00000 0.00025 -0.00071 -0.00046 1.77869 D79 -2.40418 -0.00003 0.00042 -0.00130 -0.00088 -2.40506 D80 0.33523 0.00000 -0.00029 0.00075 0.00046 0.33569 D81 -1.77915 0.00000 -0.00025 0.00071 0.00046 -1.77869 D82 2.40418 0.00003 -0.00042 0.00131 0.00088 2.40506 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001010 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-3.338350D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3395 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5512 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5512 -DE/DX = 0.0001 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5548 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4278 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4278 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5544 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0949 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0945 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4129 -DE/DX = -0.0002 ! ! R23 R(20,21) 1.4129 -DE/DX = -0.0002 ! ! R24 R(21,22) 1.1025 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4103 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6938 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8901 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.3501 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.7428 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.0651 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.9274 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.8524 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.7387 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.3502 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.7428 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.0651 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.9274 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8523 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.7387 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4103 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8901 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6938 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4235 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.517 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.9109 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.8896 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.141 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9272 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.517 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.4234 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.9109 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.8895 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9273 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.1412 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.0069 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9857 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.4866 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.9374 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.4135 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9397 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.4866 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.0069 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.9857 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.4135 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9397 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.9374 -DE/DX = 0.0 ! ! A43 A(7,19,21) 109.0908 -DE/DX = 0.0 ! ! A44 A(9,20,21) 109.0909 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.2936 -DE/DX = 0.0001 ! ! A46 A(19,21,22) 110.4932 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.0485 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4933 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.0486 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.4287 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -58.97 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.5083 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7673 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.8758 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3374 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.3869 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.1331 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1331 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -67.1036 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.8803 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 173.0163 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 55.2338 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2177 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -64.6463 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 176.6867 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.3293 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 56.8066 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7932 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.9003 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.7171 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.3106 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.7964 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.1791 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7328 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.1602 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.2225 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.97 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.8758 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.5083 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3374 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7673 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.3869 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.88 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 67.1037 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -173.016 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2174 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -55.2338 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 64.6465 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.3296 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -176.6867 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -56.8064 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.9002 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.7171 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7933 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.7964 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.179 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.3106 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.1602 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.2224 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7328 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0002 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.51 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 122.6518 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.5099 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0001 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -115.8382 -DE/DX = 0.0001 ! ! D59 D(19,7,9,3) -122.6522 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 115.8381 -DE/DX = -0.0001 ! ! D61 D(19,7,9,20) -0.0002 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -108.2596 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) 130.581 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 11.5032 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) 108.2599 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -11.5029 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) -130.5807 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0001 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.6543 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.3253 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.6544 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 119.0204 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.3252 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -119.0205 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -19.2073 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 101.9377 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -137.7492 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 19.2072 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -101.9378 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 137.7491 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013454 0.669849 -0.665569 2 6 0 0.791764 1.295651 -0.025689 3 6 0 0.791789 -1.295633 -0.025954 4 6 0 2.013466 -0.669675 -0.665706 5 1 0 2.818948 1.275948 -1.071952 6 1 0 2.818972 -1.275676 -1.072214 7 6 0 -0.433159 0.777472 -0.824057 8 1 0 -0.405107 1.185575 -1.839094 9 6 0 -0.433146 -0.777316 -0.824213 10 1 0 -0.405085 -1.185212 -1.839334 11 1 0 0.815973 -2.389228 -0.048501 12 1 0 0.815926 2.389251 -0.048010 13 6 0 0.694362 -0.777356 1.435940 14 1 0 -0.215091 -1.177139 1.896127 15 1 0 1.540475 -1.168580 2.009578 16 6 0 0.694346 0.777073 1.436099 17 1 0 -0.215115 1.176743 1.896368 18 1 0 1.540452 1.168196 2.009818 19 8 0 -1.690979 1.145188 -0.257289 20 8 0 -1.690956 -1.145169 -0.257516 21 6 0 -2.295963 -0.000054 0.307232 22 1 0 -2.174677 -0.000161 1.403002 23 1 0 -3.364153 -0.000040 0.058409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514463 0.000000 3 C 2.400977 2.591284 0.000000 4 C 1.339525 2.400976 1.514464 0.000000 5 H 1.086887 2.281344 3.437516 2.144595 0.000000 6 H 2.144595 3.437515 2.281343 1.086887 2.551624 7 C 2.454102 1.551238 2.536775 2.846978 3.299414 8 H 2.737256 2.175559 3.297943 3.266234 3.315299 9 C 2.846981 2.536777 1.551236 2.454103 3.854008 10 H 3.266237 3.297944 2.175556 2.737255 4.128023 11 H 3.342557 3.685029 1.094095 2.184444 4.300335 12 H 2.184444 1.094095 3.685029 3.342557 2.509980 13 C 2.872411 2.538347 1.554104 2.483656 3.875493 14 H 3.865238 3.289654 2.173073 3.433217 4.902298 15 H 3.280235 3.282577 2.172571 2.762204 4.135945 16 C 2.483657 1.554103 2.538347 2.872411 3.324625 17 H 3.433217 2.173073 3.289654 3.865237 4.245739 18 H 2.762205 2.172571 3.282578 3.280235 3.338183 19 O 3.757055 2.498058 3.489306 4.145292 4.584781 20 O 4.145292 3.489304 2.498056 3.757054 5.183083 21 C 4.468354 3.365077 3.365078 4.468353 5.449096 22 H 4.718934 3.538369 3.538373 4.718935 5.717529 23 H 5.467316 4.354025 4.354025 5.467316 6.413782 6 7 8 9 10 6 H 0.000000 7 C 3.854005 0.000000 8 H 4.128020 1.094366 0.000000 9 C 3.299414 1.554788 2.209912 0.000000 10 H 3.315297 2.209910 2.370787 1.094366 0.000000 11 H 2.509978 3.491390 4.180488 2.181808 2.479459 12 H 4.300335 2.181810 2.479463 3.491392 4.180490 13 C 3.324624 2.965869 3.973384 2.525780 3.478871 14 H 4.245738 3.356704 4.423845 2.758199 3.740299 15 H 3.338182 3.963816 4.913208 3.475434 4.312726 16 C 3.875493 2.525782 3.478874 2.965868 3.973383 17 H 4.902297 2.758201 3.740301 3.356702 4.423843 18 H 4.135945 3.475436 4.312728 3.963816 4.913208 19 O 5.183082 1.427779 2.038923 2.366341 3.096313 20 O 4.584780 2.366341 3.096315 1.427778 2.038925 21 C 5.449095 2.313958 3.096413 2.313956 3.096412 22 H 5.717531 2.932130 3.879244 2.932131 3.879245 23 H 6.413781 3.158163 3.709738 3.158162 3.709737 11 12 13 14 15 11 H 0.000000 12 H 4.778480 0.000000 13 C 2.194649 3.499184 0.000000 14 H 2.512734 4.190681 1.094853 0.000000 15 H 2.500115 4.173345 1.094544 1.759249 0.000000 16 C 3.499184 2.194649 1.554429 2.204006 2.197812 17 H 4.190681 2.512733 2.204007 2.353882 2.931801 18 H 4.173345 2.500115 2.197812 2.931800 2.336776 19 O 4.338259 2.806433 3.500436 3.494088 4.575424 20 O 2.806432 4.338258 2.948359 2.611011 3.947457 21 C 3.939396 3.939395 3.289411 2.870565 4.356799 22 H 4.093713 4.093707 2.972625 2.338467 3.941509 23 H 4.815922 4.815921 4.355841 3.831366 5.406286 16 17 18 19 20 16 C 0.000000 17 H 1.094853 0.000000 18 H 1.094544 1.759249 0.000000 19 O 2.948363 2.611017 3.947461 0.000000 20 O 3.500430 3.494081 4.575419 2.290357 0.000000 21 C 3.289409 2.870563 4.356798 1.412894 1.412892 22 H 2.972622 2.338461 3.941505 2.074212 2.074211 23 H 4.355840 3.831364 5.406285 2.052004 2.052004 21 22 23 21 C 0.000000 22 H 1.102462 0.000000 23 H 1.096787 1.795211 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018227 -0.669766 -0.669788 2 6 0 -0.797380 -1.295642 -0.028374 3 6 0 -0.797380 1.295642 -0.028383 4 6 0 -2.018227 0.669759 -0.669793 5 1 0 -2.823195 -1.275817 -1.077282 6 1 0 -2.823195 1.275808 -1.077292 7 6 0 0.428590 -0.777396 -0.825090 8 1 0 0.401860 -1.185398 -1.840203 9 6 0 0.428591 0.777392 -0.825093 10 1 0 0.401860 1.185389 -1.840208 11 1 0 -0.821524 2.389240 -0.050853 12 1 0 -0.821523 -2.389240 -0.050835 13 6 0 -0.701868 0.777220 1.433586 14 1 0 0.206987 1.176948 1.895001 15 1 0 -1.548727 1.168395 2.006157 16 6 0 -0.701867 -0.777209 1.433591 17 1 0 0.206988 -1.176934 1.895008 18 1 0 -1.548725 -1.168381 2.006166 19 8 0 1.685665 -1.145179 -0.256716 20 8 0 1.685663 1.145178 -0.256716 21 6 0 2.289922 0.000001 0.308709 22 1 0 2.167204 0.000001 1.404319 23 1 0 3.358436 0.000001 0.061281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111681 1.1810652 1.0822785 ********************************************************************** 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 -- -19.15187 -19.15186 -10.27634 -10.23793 -10.23775 Alpha occ. eigenvalues -- -10.19211 -10.19209 -10.18528 -10.18443 -10.18257 Alpha occ. eigenvalues -- -10.18238 -1.08210 -0.99187 -0.86266 -0.75233 Alpha occ. eigenvalues -- -0.74953 -0.74118 -0.64165 -0.61843 -0.59222 Alpha occ. eigenvalues -- -0.58778 -0.52792 -0.50960 -0.49767 -0.48524 Alpha occ. eigenvalues -- -0.44840 -0.43792 -0.43330 -0.40529 -0.40502 Alpha occ. eigenvalues -- -0.39498 -0.38604 -0.37601 -0.35190 -0.33602 Alpha occ. eigenvalues -- -0.32366 -0.30710 -0.29991 -0.26214 -0.26132 Alpha occ. eigenvalues -- -0.23776 Alpha virt. eigenvalues -- 0.01203 0.08131 0.10156 0.10908 0.13076 Alpha virt. eigenvalues -- 0.13596 0.14070 0.14497 0.15471 0.17190 Alpha virt. eigenvalues -- 0.17326 0.17615 0.20195 0.20532 0.21061 Alpha virt. eigenvalues -- 0.22032 0.22371 0.22763 0.23995 0.24671 Alpha virt. eigenvalues -- 0.25526 0.28060 0.31711 0.34533 0.39853 Alpha virt. eigenvalues -- 0.42239 0.48771 0.50025 0.51628 0.53852 Alpha virt. eigenvalues -- 0.55192 0.55507 0.56424 0.59583 0.59594 Alpha virt. eigenvalues -- 0.61135 0.62248 0.63529 0.64069 0.66717 Alpha virt. eigenvalues -- 0.67519 0.67874 0.71089 0.71145 0.76820 Alpha virt. eigenvalues -- 0.78471 0.80790 0.81104 0.82511 0.83162 Alpha virt. eigenvalues -- 0.84536 0.84833 0.85255 0.86464 0.86754 Alpha virt. eigenvalues -- 0.88029 0.89910 0.91605 0.92077 0.93391 Alpha virt. eigenvalues -- 0.94085 0.94859 0.96370 1.02693 1.03184 Alpha virt. eigenvalues -- 1.08791 1.10646 1.11227 1.16021 1.17472 Alpha virt. eigenvalues -- 1.19813 1.21363 1.25613 1.30464 1.33026 Alpha virt. eigenvalues -- 1.37317 1.39221 1.48506 1.48911 1.53247 Alpha virt. eigenvalues -- 1.58343 1.60917 1.62644 1.63876 1.67129 Alpha virt. eigenvalues -- 1.69921 1.71233 1.74337 1.76611 1.77159 Alpha virt. eigenvalues -- 1.78107 1.83570 1.83735 1.87134 1.90599 Alpha virt. eigenvalues -- 1.92560 1.93271 1.99695 2.01071 2.01489 Alpha virt. eigenvalues -- 2.02191 2.05157 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0.00071 161 162 163 164 165 161 3S 0.78392 162 3PX 0.00000 0.23653 163 3PY 0.00000 0.00000 0.27757 164 3PZ 0.00000 0.00000 0.00000 0.35367 165 4XX -0.00173 0.00000 0.00000 0.00000 0.00107 166 4YY -0.01357 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00710 0.00000 0.00000 0.00000 0.00000 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 0.00091 -0.00028 -0.00313 -0.00035 0.00000 172 2S -0.01550 0.00286 0.03079 0.00340 -0.00009 173 2PX 0.00293 -0.00334 0.01543 0.00144 -0.00011 174 2PY 0.00816 0.00875 0.01976 0.01178 -0.00046 175 2PZ 0.00282 0.00126 0.01409 -0.00475 -0.00002 176 3S -0.06245 0.00081 0.02257 0.00197 0.00010 177 3PX -0.00477 -0.00079 0.00709 0.00227 -0.00041 178 3PY -0.00291 0.00440 -0.00002 0.00903 -0.00033 179 3PZ -0.00345 0.00311 0.00609 0.00952 -0.00015 180 4XX -0.00173 -0.00106 0.00064 0.00130 0.00004 181 4YY 0.00644 0.00193 -0.00101 0.00254 -0.00013 182 4ZZ -0.00154 0.00097 0.00000 -0.00137 -0.00003 183 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00099 -0.00004 186 22 H 1S -0.00177 0.00055 -0.00058 -0.00660 -0.00001 187 2S -0.00421 0.00396 -0.00298 -0.03298 -0.00028 188 23 H 1S -0.00192 -0.00462 -0.00032 0.00062 0.00012 189 2S -0.00377 -0.01771 -0.00270 0.00321 0.00088 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00002 0.00072 168 4XY 0.00000 0.00000 0.00151 169 4XZ 0.00000 0.00000 0.00000 0.00050 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00071 0.00011 0.00086 173 2PX 0.00193 0.00007 0.00004 0.00001 0.00058 174 2PY 0.00176 -0.00003 0.00023 0.00011 0.00084 175 2PZ 0.00165 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00058 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00012 178 3PY 0.00012 0.00041 0.00004 -0.00001 0.00005 179 3PZ 0.00081 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 187 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 171 172 173 174 175 171 21 C 1S 2.04972 172 2S -0.01413 0.34155 173 2PX 0.00000 0.00000 0.42262 174 2PY 0.00000 0.00000 0.00000 0.29825 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42344 176 3S -0.02741 0.20772 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08941 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04073 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07765 180 4XX -0.00140 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00720 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00087 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00182 0.03182 0.00211 0.00000 0.09704 187 2S -0.00088 0.01390 0.00199 0.00000 0.06189 188 23 H 1S -0.00189 0.03363 0.09484 0.00000 0.00675 189 2S -0.00129 0.01888 0.05548 0.00000 0.00527 176 177 178 179 180 176 3S 0.22667 177 3PX 0.00000 0.06349 178 3PY 0.00000 0.00000 0.02925 179 3PZ 0.00000 0.00000 0.00000 0.05832 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00172 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04257 0.00081 0.00000 0.04063 -0.00135 187 2S 0.02628 0.00097 0.00000 0.02664 -0.00570 188 23 H 1S 0.03845 0.04907 0.00000 0.00083 0.00859 189 2S 0.02309 0.04170 0.00000 0.00049 0.00865 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00264 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00152 0.00953 0.00000 0.00017 0.00000 187 2S -0.00374 0.01138 0.00000 0.00000 0.00000 188 23 H 1S -0.00138 -0.00150 0.00000 0.00098 0.00000 189 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 186 187 188 189 186 22 H 1S 0.22505 187 2S 0.12839 0.21949 188 23 H 1S -0.00073 -0.01325 0.22416 189 2S -0.01173 -0.04757 0.11528 0.16260 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68835 4 2PY 0.76739 5 2PZ 0.60149 6 3S 0.52873 7 3PX 0.24981 8 3PY 0.19742 9 3PZ 0.37917 10 4XX 0.00054 11 4YY 0.00282 12 4ZZ -0.01855 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00742 16 2 C 1S 1.99295 17 2S 0.68124 18 2PX 0.68967 19 2PY 0.72279 20 2PZ 0.68571 21 3S 0.59376 22 3PX 0.22732 23 3PY 0.29307 24 3PZ 0.23821 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00443 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 31 3 C 1S 1.99295 32 2S 0.68124 33 2PX 0.68967 34 2PY 0.72279 35 2PZ 0.68571 36 3S 0.59376 37 3PX 0.22732 38 3PY 0.29307 39 3PZ 0.23821 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00443 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99207 47 2S 0.70481 48 2PX 0.68835 49 2PY 0.76739 50 2PZ 0.60149 51 3S 0.52873 52 3PX 0.24981 53 3PY 0.19742 54 3PZ 0.37917 55 4XX 0.00054 56 4YY 0.00282 57 4ZZ -0.01855 58 4XY 0.01249 59 4XZ 0.00419 60 4YZ 0.00742 61 5 H 1S 0.53036 62 2S 0.33893 63 6 H 1S 0.53036 64 2S 0.33893 65 7 C 1S 1.99263 66 2S 0.69812 67 2PX 0.60448 68 2PY 0.70700 69 2PZ 0.71237 70 3S 0.48222 71 3PX 0.13464 72 3PY 0.23685 73 3PZ 0.25908 74 4XX 0.00561 75 4YY -0.00071 76 4ZZ 0.00763 77 4XY 0.01051 78 4XZ 0.01487 79 4YZ 0.00796 80 8 H 1S 0.53954 81 2S 0.31928 82 9 C 1S 1.99263 83 2S 0.69812 84 2PX 0.60448 85 2PY 0.70700 86 2PZ 0.71237 87 3S 0.48222 88 3PX 0.13464 89 3PY 0.23685 90 3PZ 0.25908 91 4XX 0.00561 92 4YY -0.00071 93 4ZZ 0.00763 94 4XY 0.01051 95 4XZ 0.01487 96 4YZ 0.00796 97 10 H 1S 0.53954 98 2S 0.31928 99 11 H 1S 0.53498 100 2S 0.33526 101 12 H 1S 0.53498 102 2S 0.33526 103 13 C 1S 1.99223 104 2S 0.68035 105 2PX 0.72679 106 2PY 0.68425 107 2PZ 0.68605 108 3S 0.59554 109 3PX 0.33937 110 3PY 0.27158 111 3PZ 0.27921 112 4XX 0.00594 113 4YY -0.00231 114 4ZZ -0.00198 115 4XY 0.00707 116 4XZ 0.00964 117 4YZ 0.00715 118 14 H 1S 0.53029 119 2S 0.31908 120 15 H 1S 0.53166 121 2S 0.32674 122 16 C 1S 1.99223 123 2S 0.68035 124 2PX 0.72680 125 2PY 0.68425 126 2PZ 0.68605 127 3S 0.59554 128 3PX 0.33937 129 3PY 0.27158 130 3PZ 0.27921 131 4XX 0.00594 132 4YY -0.00231 133 4ZZ -0.00198 134 4XY 0.00707 135 4XZ 0.00964 136 4YZ 0.00715 137 17 H 1S 0.53029 138 2S 0.31908 139 18 H 1S 0.53166 140 2S 0.32674 141 19 O 1S 1.99233 142 2S 0.89298 143 2PX 0.89259 144 2PY 0.95947 145 2PZ 1.06550 146 3S 1.02010 147 3PX 0.48936 148 3PY 0.56362 149 3PZ 0.62272 150 4XX 0.00514 151 4YY -0.00267 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89298 158 2PX 0.89259 159 2PY 0.95947 160 2PZ 1.06550 161 3S 1.02010 162 3PX 0.48936 163 3PY 0.56362 164 3PZ 0.62271 165 4XX 0.00514 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70812 173 2PX 0.72355 174 2PY 0.54055 175 2PZ 0.72443 176 3S 0.44563 177 3PX 0.23851 178 3PY 0.10399 179 3PZ 0.23899 180 4XX 0.01352 181 4YY 0.00481 182 4ZZ 0.01367 183 4XY 0.01892 184 4XZ 0.00673 185 4YZ 0.02046 186 22 H 1S 0.54355 187 2S 0.33668 188 23 H 1S 0.54161 189 2S 0.31445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978389 0.345801 -0.051470 0.654528 0.366286 -0.047075 2 C 0.345801 5.070714 0.009569 -0.051470 -0.041999 0.005508 3 C -0.051470 0.009569 5.070714 0.345802 0.005508 -0.041999 4 C 0.654528 -0.051470 0.345802 4.978388 -0.047075 0.366286 5 H 0.366286 -0.041999 0.005508 -0.047075 0.593007 -0.006583 6 H -0.047075 0.005508 -0.041999 0.366286 -0.006583 0.593008 7 C -0.033698 0.347101 -0.048226 -0.017414 0.002219 0.000008 8 H 0.002433 -0.063451 0.003268 0.001586 0.000335 0.000010 9 C -0.017414 -0.048226 0.347102 -0.033698 0.000008 0.002219 10 H 0.001586 0.003268 -0.063451 0.002433 0.000010 0.000335 11 H 0.006781 -0.000012 0.370077 -0.035312 -0.000131 -0.005887 12 H -0.035312 0.370077 -0.000012 0.006781 -0.005887 -0.000131 13 C -0.033382 -0.039855 0.345631 -0.025707 -0.000176 0.003486 14 H 0.000880 0.001505 -0.033527 0.005136 0.000019 -0.000181 15 H 0.002124 0.001614 -0.030477 -0.004803 -0.000003 0.000493 16 C -0.025707 0.345632 -0.039855 -0.033382 0.003486 -0.000176 17 H 0.005136 -0.033527 0.001505 0.000880 -0.000181 0.000019 18 H -0.004803 -0.030477 0.001614 0.002124 0.000493 -0.000003 19 O 0.002476 -0.045184 -0.001099 0.000847 -0.000051 0.000003 20 O 0.000847 -0.001099 -0.045184 0.002476 0.000003 -0.000051 21 C -0.000127 0.001064 0.001064 -0.000127 0.000001 0.000001 22 H -0.000110 0.002683 0.002683 -0.000110 0.000000 0.000000 23 H 0.000015 -0.000425 -0.000425 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033698 0.002433 -0.017414 0.001586 0.006781 -0.035312 2 C 0.347101 -0.063451 -0.048226 0.003268 -0.000012 0.370077 3 C -0.048226 0.003268 0.347102 -0.063451 0.370077 -0.000012 4 C -0.017414 0.001586 -0.033698 0.002433 -0.035312 0.006781 5 H 0.002219 0.000335 0.000008 0.000010 -0.000131 -0.005887 6 H 0.000008 0.000010 0.002219 0.000335 -0.005887 -0.000131 7 C 4.895975 0.375349 0.330842 -0.036488 0.005517 -0.036976 8 H 0.375349 0.615078 -0.036487 -0.006021 -0.000168 -0.004992 9 C 0.330842 -0.036487 4.895975 0.375349 -0.036976 0.005517 10 H -0.036488 -0.006021 0.375349 0.615078 -0.004992 -0.000168 11 H 0.005517 -0.000168 -0.036976 -0.004992 0.610155 0.000000 12 H -0.036976 -0.004992 0.005517 -0.000168 0.000000 0.610155 13 C -0.024573 0.000110 -0.025779 0.006122 -0.040582 0.005163 14 H 0.002525 -0.000040 -0.009886 0.000254 -0.001201 -0.000134 15 H 0.000200 0.000008 0.004508 -0.000159 -0.002394 -0.000145 16 C -0.025779 0.006122 -0.024573 0.000110 0.005163 -0.040582 17 H -0.009886 0.000254 0.002525 -0.000040 -0.000134 -0.001201 18 H 0.004508 -0.000159 0.000200 0.000008 -0.000145 -0.002394 19 O 0.227065 -0.042449 -0.032029 0.002698 -0.000074 0.000842 20 O -0.032029 0.002698 0.227065 -0.042449 0.000842 -0.000074 21 C -0.057815 0.005700 -0.057815 0.005700 -0.000361 -0.000361 22 H 0.002000 -0.000609 0.002000 -0.000609 0.000073 0.000073 23 H 0.002840 0.000245 0.002840 0.000245 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.033382 0.000880 0.002124 -0.025707 0.005136 -0.004803 2 C -0.039855 0.001505 0.001614 0.345632 -0.033527 -0.030477 3 C 0.345631 -0.033527 -0.030477 -0.039855 0.001505 0.001614 4 C -0.025707 0.005136 -0.004803 -0.033382 0.000880 0.002124 5 H -0.000176 0.000019 -0.000003 0.003486 -0.000181 0.000493 6 H 0.003486 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024573 0.002525 0.000200 -0.025779 -0.009886 0.004508 8 H 0.000110 -0.000040 0.000008 0.006122 0.000254 -0.000159 9 C -0.025779 -0.009886 0.004508 -0.024573 0.002525 0.000200 10 H 0.006122 0.000254 -0.000159 0.000110 -0.000040 0.000008 11 H -0.040582 -0.001201 -0.002394 0.005163 -0.000134 -0.000145 12 H 0.005163 -0.000134 -0.000145 -0.040582 -0.001201 -0.002394 13 C 5.086311 0.362093 0.368598 0.357700 -0.032822 -0.030339 14 H 0.362093 0.587428 -0.035727 -0.032823 -0.010007 0.004165 15 H 0.368598 -0.035727 0.591212 -0.030339 0.004165 -0.010653 16 C 0.357700 -0.032823 -0.030339 5.086311 0.362093 0.368598 17 H -0.032822 -0.010007 0.004165 0.362093 0.587428 -0.035727 18 H -0.030339 0.004165 -0.010653 0.368598 -0.035727 0.591212 19 O 0.000880 -0.000388 -0.000019 -0.001622 0.009452 0.000157 20 O -0.001623 0.009452 0.000157 0.000880 -0.000388 -0.000019 21 C 0.000598 -0.000483 0.000016 0.000598 -0.000483 0.000016 22 H -0.001133 0.000188 0.000022 -0.001133 0.000188 0.000022 23 H 0.000148 0.000120 -0.000002 0.000148 0.000120 -0.000002 19 20 21 22 23 1 C 0.002476 0.000847 -0.000127 -0.000110 0.000015 2 C -0.045184 -0.001099 0.001064 0.002683 -0.000425 3 C -0.001099 -0.045184 0.001064 0.002683 -0.000425 4 C 0.000847 0.002476 -0.000127 -0.000110 0.000015 5 H -0.000051 0.000003 0.000001 0.000000 0.000000 6 H 0.000003 -0.000051 0.000001 0.000000 0.000000 7 C 0.227065 -0.032029 -0.057815 0.002000 0.002840 8 H -0.042449 0.002698 0.005700 -0.000609 0.000245 9 C -0.032029 0.227065 -0.057815 0.002000 0.002840 10 H 0.002698 -0.042449 0.005700 -0.000609 0.000245 11 H -0.000074 0.000842 -0.000361 0.000073 -0.000002 12 H 0.000842 -0.000074 -0.000361 0.000073 -0.000002 13 C 0.000880 -0.001623 0.000598 -0.001133 0.000148 14 H -0.000388 0.009452 -0.000483 0.000188 0.000120 15 H -0.000019 0.000157 0.000016 0.000022 -0.000002 16 C -0.001622 0.000880 0.000598 -0.001133 0.000148 17 H 0.009452 -0.000388 -0.000483 0.000188 0.000120 18 H 0.000157 -0.000019 0.000016 0.000022 -0.000002 19 O 8.257499 -0.048481 0.264095 -0.053380 -0.033547 20 O -0.048481 8.257498 0.264095 -0.053380 -0.033547 21 C 0.264095 0.264095 4.642485 0.352739 0.373251 22 H -0.053380 -0.053380 0.352739 0.701312 -0.073289 23 H -0.033547 -0.033547 0.373251 -0.073289 0.617311 Mulliken charges: 1 1 C -0.118181 2 C -0.148813 3 C -0.148813 4 C -0.118181 5 H 0.130710 6 H 0.130710 7 C 0.126733 8 H 0.141182 9 C 0.126734 10 H 0.141181 11 H 0.129764 12 H 0.129764 13 C -0.280872 14 H 0.150632 15 H 0.141603 16 C -0.280872 17 H 0.150632 18 H 0.141603 19 O -0.507690 20 O -0.507689 21 C 0.206152 22 H 0.119768 23 H 0.143944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012528 2 C -0.019049 3 C -0.019049 4 C 0.012529 7 C 0.267915 9 C 0.267915 13 C 0.011363 16 C 0.011363 19 O -0.507690 20 O -0.507689 21 C 0.469864 Electronic spatial extent (au): = 1323.7825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3918 Y= 0.0000 Z= 0.1112 Tot= 1.3963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4550 YY= -66.6843 ZZ= -63.5008 XY= 0.0000 XZ= 2.2594 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4251 YY= -1.8043 ZZ= 1.3792 XY= 0.0000 XZ= 2.2594 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0776 YYY= 0.0000 ZZZ= -2.8457 XYY= -8.7963 XXY= 0.0000 XXZ= 1.6121 XZZ= 5.9677 YZZ= 0.0000 YYZ= -2.2157 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4120 YYYY= -446.1856 ZZZZ= -383.2923 XXXY= 0.0001 XXXZ= 18.3764 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -7.7269 ZZZY= 0.0000 XXYY= -234.1471 XXZZ= -209.5677 YYZZ= -135.8171 XXYZ= 0.0000 YYXZ= 4.1044 ZZXY= 0.0000 N-N= 6.768639983616D+02 E-N=-2.518921107103D+03 KE= 4.960159322176D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151868 29.025960 2 O -19.151863 29.025942 3 O -10.276341 15.888576 4 O -10.237932 15.886699 5 O -10.237748 15.895165 6 O -10.192114 15.895088 7 O -10.192086 15.885739 8 O -10.185277 15.874783 9 O -10.184434 15.888907 10 O -10.182565 15.882782 11 O -10.182382 15.889136 12 O -1.082096 2.272802 13 O -0.991866 2.735883 14 O -0.862655 1.369827 15 O -0.752331 1.585628 16 O -0.749532 1.504877 17 O -0.741179 1.508571 18 O -0.641645 1.710592 19 O -0.618426 1.580710 20 O -0.592224 1.504929 21 O -0.587783 1.481413 22 O -0.527920 1.019469 23 O -0.509602 1.090769 24 O -0.497671 1.537295 25 O -0.485240 1.472805 26 O -0.448400 1.147877 27 O -0.437925 1.530358 28 O -0.433304 1.391354 29 O -0.405290 1.380350 30 O -0.405018 1.341620 31 O -0.394978 1.177364 32 O -0.386036 1.201151 33 O -0.376013 1.489398 34 O -0.351895 1.595636 35 O -0.336024 2.231325 36 O -0.323661 1.653717 37 O -0.307095 1.458057 38 O -0.299914 1.564449 39 O -0.262143 2.081621 40 O -0.261324 1.600491 41 O -0.237762 1.748853 42 V 0.012026 1.420231 43 V 0.081312 0.928736 44 V 0.101555 1.055353 45 V 0.109084 0.991262 46 V 0.130756 1.878099 47 V 0.135957 1.148953 48 V 0.140699 1.552965 49 V 0.144970 1.063397 50 V 0.154705 1.194242 51 V 0.171902 1.350698 52 V 0.173260 1.566485 53 V 0.176147 1.276464 54 V 0.201951 1.733991 55 V 0.205323 1.205641 56 V 0.210609 1.595918 57 V 0.220324 1.669355 58 V 0.223707 1.688257 59 V 0.227625 1.185896 60 V 0.239951 1.565185 61 V 0.246711 1.892381 62 V 0.255256 1.660673 63 V 0.280602 1.671717 64 V 0.317106 2.497725 65 V 0.345328 1.893853 66 V 0.398533 2.187993 67 V 0.422388 2.114246 68 V 0.487705 1.683449 69 V 0.500245 1.875538 70 V 0.516276 1.797649 71 V 0.538517 1.936070 72 V 0.551925 2.648159 73 V 0.555066 2.023328 74 V 0.564238 2.297698 75 V 0.595828 2.315321 76 V 0.595945 2.436802 77 V 0.611348 2.341797 78 V 0.622480 2.206303 79 V 0.635293 2.521513 80 V 0.640685 2.283603 81 V 0.667168 2.360156 82 V 0.675193 2.460811 83 V 0.678741 2.701872 84 V 0.710890 2.371062 85 V 0.711446 2.257872 86 V 0.768198 2.208597 87 V 0.784706 2.153939 88 V 0.807901 2.692799 89 V 0.811040 2.248463 90 V 0.825109 2.395579 91 V 0.831619 2.609947 92 V 0.845358 2.781355 93 V 0.848330 2.795738 94 V 0.852546 2.492047 95 V 0.864635 2.688432 96 V 0.867544 2.607058 97 V 0.880287 2.586221 98 V 0.899097 2.533466 99 V 0.916047 2.689505 100 V 0.920768 2.403058 101 V 0.933906 2.519187 102 V 0.940850 2.863634 103 V 0.948592 2.797783 104 V 0.963695 2.539130 105 V 1.026927 2.599313 106 V 1.031837 2.802052 107 V 1.087909 2.313170 108 V 1.106456 2.872834 109 V 1.112267 3.112571 110 V 1.160209 2.386294 111 V 1.174724 2.557527 112 V 1.198130 2.562652 113 V 1.213626 2.288390 114 V 1.256127 2.482665 115 V 1.304639 2.609466 116 V 1.330256 2.550497 117 V 1.373165 2.938716 118 V 1.392214 2.867709 119 V 1.485059 2.626474 120 V 1.489111 2.678624 121 V 1.532472 2.725965 122 V 1.583429 2.743552 123 V 1.609171 2.759362 124 V 1.626440 2.899257 125 V 1.638758 2.834820 126 V 1.671294 2.897608 127 V 1.699208 2.985463 128 V 1.712332 3.009058 129 V 1.743365 2.988818 130 V 1.766111 3.037283 131 V 1.771586 3.108012 132 V 1.781073 3.047400 133 V 1.835699 3.347832 134 V 1.837347 3.057647 135 V 1.871340 3.326578 136 V 1.905993 3.274066 137 V 1.925604 3.387076 138 V 1.932709 3.290477 139 V 1.996952 3.539490 140 V 2.010714 3.861595 141 V 2.014894 3.693466 142 V 2.021914 3.390841 143 V 2.051570 3.636917 144 V 2.056782 3.503269 145 V 2.072811 3.515886 146 V 2.096545 3.527809 147 V 2.125016 3.542453 148 V 2.129867 3.630633 149 V 2.187532 3.452631 150 V 2.210558 3.741710 151 V 2.216068 3.872561 152 V 2.244314 3.804845 153 V 2.262807 3.674982 154 V 2.310523 3.760547 155 V 2.366518 3.767608 156 V 2.373332 3.814523 157 V 2.391390 3.785653 158 V 2.412184 3.733449 159 V 2.441127 4.009442 160 V 2.462972 3.893165 161 V 2.468322 3.931903 162 V 2.488409 3.944737 163 V 2.544832 3.988388 164 V 2.572710 4.036512 165 V 2.623526 4.312576 166 V 2.670038 4.163141 167 V 2.676460 4.200093 168 V 2.695439 4.183587 169 V 2.706834 4.236214 170 V 2.727072 4.238443 171 V 2.777315 4.474795 172 V 2.820878 4.339597 173 V 2.825696 4.374245 174 V 2.869038 4.648092 175 V 2.898803 4.626008 176 V 2.926869 4.663880 177 V 2.990798 4.591320 178 V 3.155626 5.126500 179 V 4.018324 10.852890 180 V 4.174603 10.154193 181 V 4.214251 10.610176 182 V 4.268143 10.215413 183 V 4.274233 10.388371 184 V 4.414640 10.638595 185 V 4.428138 10.559192 186 V 4.560248 10.555393 187 V 4.564700 10.636769 188 V 4.712877 11.132802 189 V 5.031586 12.108094 Total kinetic energy from orbitals= 4.960159322176D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|6-31G(d)|C9H12O2|MH4815|06- Feb-2018|0||# opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.013453 5988,0.6698491882,-0.6655689544|C,0.7917640712,1.2956507791,-0.0256887 594|C,0.7917888632,-1.2956328116,-0.0259544885|C,2.0134660437,-0.66967 54833,-0.6657064712|H,2.8189481592,1.2759481502,-1.0719515899|H,2.8189 716493,-1.2756762948,-1.0722135157|C,-0.43315924,0.7774719107,-0.82405 68764|H,-0.4051066978,1.1855750775,-1.8390941847|C,-0.4331456569,-0.77 73158448,-0.824213486|H,-0.4050846235,-1.185212233,-1.8393337652|H,0.8 159725945,-2.3892282544,-0.0485007451|H,0.8159258699,2.3892513704,-0.0 48010443|C,0.6943616238,-0.7773563249,1.4359399287|H,-0.2150911434,-1. 1771389452,1.8961274793|H,1.5404754843,-1.1685803881,2.0095780373|C,0. 6943457481,0.7770727037,1.4360992052|H,-0.215114816,1.1767433748,1.896 3675367|H,1.5404516604,1.1681955421,2.0098181646|O,-1.6909790782,1.145 1877151,-0.2572889952|O,-1.6909559558,-1.1451693662,-0.2575162999|C,-2 .295963113,-0.0000540191,0.3072321361|H,-2.1746770479,-0.000161147,1.4 030018756|H,-3.364152994,-0.0000396994,0.058409211||Version=EM64W-G09R evD.01|State=1-A|HF=-500.58488|RMSD=8.509e-009|RMSF=6.174e-005|Dipole= 0.5475319,-0.0000012,0.0444836|Quadrupole=0.3204076,-1.3414326,1.02102 5,0.0001951,-1.6807576,-0.0002438|PG=C01 [X(C9H12O2)]||@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 53 minutes 44.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 17:20:24 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: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_exoproduct_b3lyp_attempt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0134535988,0.6698491882,-0.6655689544 C,0,0.7917640712,1.2956507791,-0.0256887594 C,0,0.7917888632,-1.2956328116,-0.0259544885 C,0,2.0134660437,-0.6696754833,-0.6657064712 H,0,2.8189481592,1.2759481502,-1.0719515899 H,0,2.8189716493,-1.2756762948,-1.0722135157 C,0,-0.43315924,0.7774719107,-0.8240568764 H,0,-0.4051066978,1.1855750775,-1.8390941847 C,0,-0.4331456569,-0.7773158448,-0.824213486 H,0,-0.4050846235,-1.185212233,-1.8393337652 H,0,0.8159725945,-2.3892282544,-0.0485007451 H,0,0.8159258699,2.3892513704,-0.048010443 C,0,0.6943616238,-0.7773563249,1.4359399287 H,0,-0.2150911434,-1.1771389452,1.8961274793 H,0,1.5404754843,-1.1685803881,2.0095780373 C,0,0.6943457481,0.7770727037,1.4360992052 H,0,-0.215114816,1.1767433748,1.8963675367 H,0,1.5404516604,1.1681955421,2.0098181646 O,0,-1.6909790782,1.1451877151,-0.2572889952 O,0,-1.6909559558,-1.1451693662,-0.2575162999 C,0,-2.295963113,-0.0000540191,0.3072321361 H,0,-2.1746770479,-0.000161147,1.4030018756 H,0,-3.364152994,-0.0000396994,0.058409211 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3395 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5512 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5145 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5512 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5548 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4278 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4278 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5544 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0945 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4129 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4129 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1025 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0968 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4103 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6938 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8901 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 106.3501 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.7428 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.0651 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.9274 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 108.8524 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.7387 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 106.3502 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.7428 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.0651 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.9274 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 108.8523 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.7387 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4103 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8901 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.6938 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4235 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.517 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 113.9109 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.8896 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 107.141 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.9272 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.517 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.4234 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 113.9109 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.8895 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9273 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 107.1412 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.0069 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.9857 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.4866 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.9374 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.4135 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9397 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.4866 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.0069 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.9857 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.4135 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.9397 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.9374 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 109.0908 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 109.0909 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.2936 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.4932 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.0485 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4933 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.0486 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.4287 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.97 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.5083 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7673 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.8758 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.3374 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.3869 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.1331 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.1331 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -67.1036 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.8803 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 173.0163 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 55.2338 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2177 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -64.6463 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 176.6867 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -60.3293 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 56.8066 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7932 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.9003 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.7171 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 60.3106 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -61.7964 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.1791 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7328 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.1602 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.2225 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 58.97 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.8758 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.5083 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.3374 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7673 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.3869 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.88 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 67.1037 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -173.016 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2174 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -55.2338 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 64.6465 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 60.3296 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -176.6867 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -56.8064 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.9002 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.7171 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7933 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 61.7964 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.179 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -60.3106 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.1602 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.2224 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7328 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0002 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -121.51 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 122.6518 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 121.5099 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0001 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -115.8382 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -122.6522 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 115.8381 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0002 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -108.2596 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) 130.581 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 11.5032 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) 108.2599 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -11.5029 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) -130.5807 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0001 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.6543 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.3253 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.6544 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 119.0204 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.3252 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -119.0205 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) -19.2073 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 101.9377 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -137.7492 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 19.2072 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -101.9378 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 137.7491 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013454 0.669849 -0.665569 2 6 0 0.791764 1.295651 -0.025689 3 6 0 0.791789 -1.295633 -0.025954 4 6 0 2.013466 -0.669675 -0.665706 5 1 0 2.818948 1.275948 -1.071952 6 1 0 2.818972 -1.275676 -1.072214 7 6 0 -0.433159 0.777472 -0.824057 8 1 0 -0.405107 1.185575 -1.839094 9 6 0 -0.433146 -0.777316 -0.824213 10 1 0 -0.405085 -1.185212 -1.839334 11 1 0 0.815973 -2.389228 -0.048501 12 1 0 0.815926 2.389251 -0.048010 13 6 0 0.694362 -0.777356 1.435940 14 1 0 -0.215091 -1.177139 1.896127 15 1 0 1.540475 -1.168580 2.009578 16 6 0 0.694346 0.777073 1.436099 17 1 0 -0.215115 1.176743 1.896368 18 1 0 1.540452 1.168196 2.009818 19 8 0 -1.690979 1.145188 -0.257289 20 8 0 -1.690956 -1.145169 -0.257516 21 6 0 -2.295963 -0.000054 0.307232 22 1 0 -2.174677 -0.000161 1.403002 23 1 0 -3.364153 -0.000040 0.058409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514463 0.000000 3 C 2.400977 2.591284 0.000000 4 C 1.339525 2.400976 1.514464 0.000000 5 H 1.086887 2.281344 3.437516 2.144595 0.000000 6 H 2.144595 3.437515 2.281343 1.086887 2.551624 7 C 2.454102 1.551238 2.536775 2.846978 3.299414 8 H 2.737256 2.175559 3.297943 3.266234 3.315299 9 C 2.846981 2.536777 1.551236 2.454103 3.854008 10 H 3.266237 3.297944 2.175556 2.737255 4.128023 11 H 3.342557 3.685029 1.094095 2.184444 4.300335 12 H 2.184444 1.094095 3.685029 3.342557 2.509980 13 C 2.872411 2.538347 1.554104 2.483656 3.875493 14 H 3.865238 3.289654 2.173073 3.433217 4.902298 15 H 3.280235 3.282577 2.172571 2.762204 4.135945 16 C 2.483657 1.554103 2.538347 2.872411 3.324625 17 H 3.433217 2.173073 3.289654 3.865237 4.245739 18 H 2.762205 2.172571 3.282578 3.280235 3.338183 19 O 3.757055 2.498058 3.489306 4.145292 4.584781 20 O 4.145292 3.489304 2.498056 3.757054 5.183083 21 C 4.468354 3.365077 3.365078 4.468353 5.449096 22 H 4.718934 3.538369 3.538373 4.718935 5.717529 23 H 5.467316 4.354025 4.354025 5.467316 6.413782 6 7 8 9 10 6 H 0.000000 7 C 3.854005 0.000000 8 H 4.128020 1.094366 0.000000 9 C 3.299414 1.554788 2.209912 0.000000 10 H 3.315297 2.209910 2.370787 1.094366 0.000000 11 H 2.509978 3.491390 4.180488 2.181808 2.479459 12 H 4.300335 2.181810 2.479463 3.491392 4.180490 13 C 3.324624 2.965869 3.973384 2.525780 3.478871 14 H 4.245738 3.356704 4.423845 2.758199 3.740299 15 H 3.338182 3.963816 4.913208 3.475434 4.312726 16 C 3.875493 2.525782 3.478874 2.965868 3.973383 17 H 4.902297 2.758201 3.740301 3.356702 4.423843 18 H 4.135945 3.475436 4.312728 3.963816 4.913208 19 O 5.183082 1.427779 2.038923 2.366341 3.096313 20 O 4.584780 2.366341 3.096315 1.427778 2.038925 21 C 5.449095 2.313958 3.096413 2.313956 3.096412 22 H 5.717531 2.932130 3.879244 2.932131 3.879245 23 H 6.413781 3.158163 3.709738 3.158162 3.709737 11 12 13 14 15 11 H 0.000000 12 H 4.778480 0.000000 13 C 2.194649 3.499184 0.000000 14 H 2.512734 4.190681 1.094853 0.000000 15 H 2.500115 4.173345 1.094544 1.759249 0.000000 16 C 3.499184 2.194649 1.554429 2.204006 2.197812 17 H 4.190681 2.512733 2.204007 2.353882 2.931801 18 H 4.173345 2.500115 2.197812 2.931800 2.336776 19 O 4.338259 2.806433 3.500436 3.494088 4.575424 20 O 2.806432 4.338258 2.948359 2.611011 3.947457 21 C 3.939396 3.939395 3.289411 2.870565 4.356799 22 H 4.093713 4.093707 2.972625 2.338467 3.941509 23 H 4.815922 4.815921 4.355841 3.831366 5.406286 16 17 18 19 20 16 C 0.000000 17 H 1.094853 0.000000 18 H 1.094544 1.759249 0.000000 19 O 2.948363 2.611017 3.947461 0.000000 20 O 3.500430 3.494081 4.575419 2.290357 0.000000 21 C 3.289409 2.870563 4.356798 1.412894 1.412892 22 H 2.972622 2.338461 3.941505 2.074212 2.074211 23 H 4.355840 3.831364 5.406285 2.052004 2.052004 21 22 23 21 C 0.000000 22 H 1.102462 0.000000 23 H 1.096787 1.795211 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018227 -0.669766 -0.669788 2 6 0 -0.797380 -1.295642 -0.028374 3 6 0 -0.797380 1.295642 -0.028383 4 6 0 -2.018227 0.669759 -0.669793 5 1 0 -2.823195 -1.275817 -1.077282 6 1 0 -2.823195 1.275808 -1.077292 7 6 0 0.428590 -0.777396 -0.825090 8 1 0 0.401860 -1.185398 -1.840203 9 6 0 0.428591 0.777392 -0.825093 10 1 0 0.401860 1.185389 -1.840208 11 1 0 -0.821524 2.389240 -0.050853 12 1 0 -0.821523 -2.389240 -0.050835 13 6 0 -0.701868 0.777220 1.433586 14 1 0 0.206987 1.176948 1.895001 15 1 0 -1.548727 1.168395 2.006157 16 6 0 -0.701867 -0.777209 1.433591 17 1 0 0.206988 -1.176934 1.895008 18 1 0 -1.548725 -1.168381 2.006166 19 8 0 1.685665 -1.145179 -0.256716 20 8 0 1.685663 1.145178 -0.256716 21 6 0 2.289922 0.000001 0.308709 22 1 0 2.167204 0.000001 1.404319 23 1 0 3.358436 0.000001 0.061281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111681 1.1810652 1.0822785 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.813895902687 -1.265673506793 -1.265714997909 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.813895902687 -1.265673506793 -1.265714997909 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.813895902687 -1.265673506793 -1.265714997909 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.813895902687 -1.265673506793 -1.265714997909 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.506829887359 -2.448408502284 -0.053618777119 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 -1.506829887359 -2.448408502284 -0.053618777119 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 -1.506829887359 -2.448408502284 -0.053618777119 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.506829887359 -2.448408502284 -0.053618777119 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.506830530579 2.448407842797 -0.053636567047 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 -1.506830530579 2.448407842797 -0.053636567047 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 -1.506830530579 2.448407842797 -0.053636567047 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.506830530579 2.448407842797 -0.053636567047 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.813895533911 1.265661284032 -1.265724480903 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.813895533911 1.265661284032 -1.265724480903 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.813895533911 1.265661284032 -1.265724480903 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.813895533911 1.265661284032 -1.265724480903 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.335066162118 -2.410944231109 -2.035768015197 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.335066162118 -2.410944231109 -2.035768015197 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.335065051782 2.410927189520 -2.035786028697 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.335065051782 2.410927189520 -2.035786028697 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 0.809917730006 -1.469064957332 -1.559193800667 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 0.809917730006 -1.469064957332 -1.559193800667 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 0.809917730006 -1.469064957332 -1.559193800667 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 0.809917730006 -1.469064957332 -1.559193800667 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.759404751571 -2.240077940540 -3.477480226393 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 0.759404751571 -2.240077940540 -3.477480226393 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 0.809919778942 1.469058110325 -1.559199124233 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 0.809919778942 1.469058110325 -1.559199124233 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 0.809919778942 1.469058110325 -1.559199124233 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 0.809919778942 1.469058110325 -1.559199124233 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.759405303431 2.240060818638 -3.477489816569 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 0.759405303431 2.240060818638 -3.477489816569 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.552456238143 4.515008365118 -0.096098040214 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 -1.552456238143 4.515008365118 -0.096098040214 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.552453150218 -4.515009505348 -0.096064699196 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 -1.552453150218 -4.515009505348 -0.096064699196 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.326337904344 1.468732231032 2.709084770720 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.326337904344 1.468732231032 2.709084770720 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.326337904344 1.468732231032 2.709084770720 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.326337904344 1.468732231032 2.709084770720 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.391148275270 2.224109664654 3.581032321417 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.391148275270 2.224109664654 3.581032321417 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.926669248359 2.207946418133 3.791087144298 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.926669248359 2.207946418133 3.791087144298 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.326335621277 -1.468712941573 2.709095206741 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.326335621277 -1.468712941573 2.709095206741 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.326335621277 -1.468712941573 2.709095206741 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.326335621277 -1.468712941573 2.709095206741 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.391151039825 -2.224083292587 3.581045976812 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.391151039825 -2.224083292587 3.581045976812 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.926665897506 -2.207920147340 3.791104130276 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.926665897506 -2.207920147340 3.791104130276 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.185445104759 -2.164075477547 -0.485122270455 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 3.185445104759 -2.164075477547 -0.485122270455 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 3.185445104759 -2.164075477547 -0.485122270455 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.185445104759 -2.164075477547 -0.485122270455 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.185442231895 2.164072174069 -0.485123701242 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 3.185442231895 2.164072174069 -0.485123701242 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 3.185442231895 2.164072174069 -0.485123701242 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.185442231895 2.164072174069 -0.485123701242 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.327324795841 0.000001441743 0.583374738070 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 4.327324795841 0.000001441743 0.583374738070 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 4.327324795841 0.000001441743 0.583374738070 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.327324795841 0.000001441743 0.583374738070 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.095422474035 0.000001223181 2.653778280654 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.095422474035 0.000001223181 2.653778280654 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.346523662959 0.000001853826 0.115804940467 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.346523662959 0.000001853826 0.115804940467 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8639983616 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_exoproduct_b3lyp_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880007 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.97D+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= 1.32D+01 8.23D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.51D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.10D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.05D-13 6.01D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 87.53 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 -- -19.15187 -19.15186 -10.27634 -10.23793 -10.23775 Alpha occ. eigenvalues -- -10.19211 -10.19209 -10.18528 -10.18443 -10.18257 Alpha occ. eigenvalues -- -10.18238 -1.08210 -0.99187 -0.86265 -0.75233 Alpha occ. eigenvalues -- -0.74953 -0.74118 -0.64165 -0.61843 -0.59222 Alpha occ. eigenvalues -- -0.58778 -0.52792 -0.50960 -0.49767 -0.48524 Alpha occ. eigenvalues -- -0.44840 -0.43792 -0.43330 -0.40529 -0.40502 Alpha occ. eigenvalues -- -0.39498 -0.38604 -0.37601 -0.35189 -0.33602 Alpha occ. eigenvalues -- -0.32366 -0.30710 -0.29991 -0.26214 -0.26132 Alpha occ. eigenvalues -- -0.23776 Alpha virt. eigenvalues -- 0.01203 0.08131 0.10156 0.10908 0.13076 Alpha virt. eigenvalues -- 0.13596 0.14070 0.14497 0.15471 0.17190 Alpha virt. eigenvalues -- 0.17326 0.17615 0.20195 0.20532 0.21061 Alpha virt. eigenvalues -- 0.22032 0.22371 0.22763 0.23995 0.24671 Alpha virt. eigenvalues -- 0.25526 0.28060 0.31711 0.34533 0.39853 Alpha virt. eigenvalues -- 0.42239 0.48771 0.50025 0.51628 0.53852 Alpha virt. eigenvalues -- 0.55192 0.55507 0.56424 0.59583 0.59594 Alpha virt. eigenvalues -- 0.61135 0.62248 0.63529 0.64069 0.66717 Alpha virt. eigenvalues -- 0.67519 0.67874 0.71089 0.71145 0.76820 Alpha virt. eigenvalues -- 0.78471 0.80790 0.81104 0.82511 0.83162 Alpha virt. eigenvalues -- 0.84536 0.84833 0.85255 0.86464 0.86754 Alpha virt. eigenvalues -- 0.88029 0.89910 0.91605 0.92077 0.93391 Alpha virt. eigenvalues -- 0.94085 0.94859 0.96370 1.02693 1.03184 Alpha virt. eigenvalues -- 1.08791 1.10646 1.11227 1.16021 1.17472 Alpha virt. eigenvalues -- 1.19813 1.21363 1.25613 1.30464 1.33026 Alpha virt. eigenvalues -- 1.37317 1.39221 1.48506 1.48911 1.53247 Alpha virt. eigenvalues -- 1.58343 1.60917 1.62644 1.63876 1.67129 Alpha virt. eigenvalues -- 1.69921 1.71233 1.74337 1.76611 1.77159 Alpha virt. eigenvalues -- 1.78107 1.83570 1.83735 1.87134 1.90599 Alpha virt. eigenvalues -- 1.92560 1.93271 1.99695 2.01071 2.01489 Alpha virt. eigenvalues -- 2.02191 2.05157 2.05678 2.07281 2.09655 Alpha virt. eigenvalues -- 2.12502 2.12987 2.18753 2.21056 2.21607 Alpha virt. eigenvalues -- 2.24431 2.26281 2.31052 2.36652 2.37333 Alpha virt. eigenvalues -- 2.39139 2.41218 2.44113 2.46297 2.46832 Alpha virt. eigenvalues -- 2.48841 2.54483 2.57271 2.62353 2.67004 Alpha virt. eigenvalues -- 2.67646 2.69544 2.70683 2.72707 2.77732 Alpha virt. eigenvalues -- 2.82088 2.82570 2.86904 2.89880 2.92687 Alpha virt. eigenvalues -- 2.99080 3.15563 4.01832 4.17460 4.21425 Alpha virt. eigenvalues -- 4.26814 4.27423 4.41464 4.42814 4.56025 Alpha virt. eigenvalues -- 4.56470 4.71288 5.03159 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15187 -19.15186 -10.27634 -10.23793 -10.23775 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 2 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 3 2PX -0.00003 0.00002 -0.00002 -0.00007 -0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00101 -0.00048 0.00015 0.00059 -0.00006 7 3PX 0.00059 -0.00026 0.00033 0.00023 0.00018 8 3PY 0.00029 0.00005 0.00029 -0.00011 -0.00053 9 3PZ 0.00019 -0.00005 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 14 4XZ 0.00001 0.00000 0.00002 -0.00004 -0.00006 15 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 16 2 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 17 2S -0.00001 0.00004 0.00020 -0.00023 -0.00056 18 2PX -0.00003 0.00005 0.00000 -0.00008 0.00023 19 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 20 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 21 3S -0.00048 0.00013 -0.00126 0.00329 0.00682 22 3PX 0.00014 -0.00026 -0.00031 0.00184 0.00257 23 3PY -0.00019 0.00003 -0.00080 0.00067 0.00225 24 3PZ -0.00003 -0.00025 -0.00064 -0.00045 -0.00021 25 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 26 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 28 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00006 29 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00006 30 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 32 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 33 2PX 0.00003 0.00005 0.00000 -0.00008 -0.00023 34 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S 0.00048 0.00011 -0.00126 0.00329 -0.00682 37 3PX -0.00015 -0.00026 -0.00031 0.00184 -0.00257 38 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 39 3PZ 0.00002 -0.00026 -0.00064 -0.00045 0.00021 40 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 41 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 42 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 43 4XY 0.00002 0.00003 0.00003 -0.00002 0.00006 44 4XZ 0.00002 0.00000 -0.00004 0.00006 -0.00006 45 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 46 4 C 1S 0.00002 0.00002 -0.00003 -0.00009 0.00008 47 2S 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0.01487 96 4YZ 0.00796 97 10 H 1S 0.53954 98 2S 0.31928 99 11 H 1S 0.53498 100 2S 0.33526 101 12 H 1S 0.53498 102 2S 0.33526 103 13 C 1S 1.99223 104 2S 0.68035 105 2PX 0.72679 106 2PY 0.68425 107 2PZ 0.68605 108 3S 0.59554 109 3PX 0.33937 110 3PY 0.27158 111 3PZ 0.27921 112 4XX 0.00594 113 4YY -0.00231 114 4ZZ -0.00198 115 4XY 0.00707 116 4XZ 0.00964 117 4YZ 0.00715 118 14 H 1S 0.53029 119 2S 0.31908 120 15 H 1S 0.53166 121 2S 0.32674 122 16 C 1S 1.99223 123 2S 0.68035 124 2PX 0.72679 125 2PY 0.68425 126 2PZ 0.68605 127 3S 0.59554 128 3PX 0.33937 129 3PY 0.27158 130 3PZ 0.27921 131 4XX 0.00594 132 4YY -0.00231 133 4ZZ -0.00198 134 4XY 0.00707 135 4XZ 0.00964 136 4YZ 0.00715 137 17 H 1S 0.53029 138 2S 0.31908 139 18 H 1S 0.53166 140 2S 0.32674 141 19 O 1S 1.99233 142 2S 0.89298 143 2PX 0.89259 144 2PY 0.95947 145 2PZ 1.06550 146 3S 1.02010 147 3PX 0.48936 148 3PY 0.56362 149 3PZ 0.62272 150 4XX 0.00514 151 4YY -0.00267 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89298 158 2PX 0.89259 159 2PY 0.95947 160 2PZ 1.06550 161 3S 1.02010 162 3PX 0.48936 163 3PY 0.56362 164 3PZ 0.62271 165 4XX 0.00514 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70812 173 2PX 0.72355 174 2PY 0.54055 175 2PZ 0.72443 176 3S 0.44563 177 3PX 0.23851 178 3PY 0.10399 179 3PZ 0.23899 180 4XX 0.01352 181 4YY 0.00481 182 4ZZ 0.01367 183 4XY 0.01892 184 4XZ 0.00673 185 4YZ 0.02046 186 22 H 1S 0.54355 187 2S 0.33668 188 23 H 1S 0.54161 189 2S 0.31445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978388 0.345801 -0.051470 0.654528 0.366286 -0.047075 2 C 0.345801 5.070713 0.009569 -0.051470 -0.041999 0.005508 3 C -0.051470 0.009569 5.070714 0.345801 0.005508 -0.041999 4 C 0.654528 -0.051470 0.345801 4.978389 -0.047075 0.366286 5 H 0.366286 -0.041999 0.005508 -0.047075 0.593008 -0.006583 6 H -0.047075 0.005508 -0.041999 0.366286 -0.006583 0.593008 7 C -0.033698 0.347102 -0.048226 -0.017414 0.002219 0.000008 8 H 0.002433 -0.063451 0.003268 0.001586 0.000335 0.000010 9 C -0.017414 -0.048226 0.347102 -0.033698 0.000008 0.002219 10 H 0.001586 0.003268 -0.063451 0.002433 0.000010 0.000335 11 H 0.006781 -0.000012 0.370077 -0.035312 -0.000131 -0.005887 12 H -0.035312 0.370077 -0.000012 0.006781 -0.005887 -0.000131 13 C -0.033382 -0.039855 0.345632 -0.025707 -0.000176 0.003486 14 H 0.000880 0.001505 -0.033527 0.005136 0.000019 -0.000181 15 H 0.002124 0.001614 -0.030477 -0.004803 -0.000003 0.000493 16 C -0.025707 0.345632 -0.039855 -0.033382 0.003486 -0.000176 17 H 0.005136 -0.033527 0.001505 0.000880 -0.000181 0.000019 18 H -0.004803 -0.030477 0.001614 0.002124 0.000493 -0.000003 19 O 0.002476 -0.045184 -0.001099 0.000847 -0.000051 0.000003 20 O 0.000847 -0.001099 -0.045184 0.002476 0.000003 -0.000051 21 C -0.000127 0.001064 0.001064 -0.000127 0.000001 0.000001 22 H -0.000110 0.002683 0.002683 -0.000110 0.000000 0.000000 23 H 0.000015 -0.000425 -0.000425 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033698 0.002433 -0.017414 0.001586 0.006781 -0.035312 2 C 0.347102 -0.063451 -0.048226 0.003268 -0.000012 0.370077 3 C -0.048226 0.003268 0.347102 -0.063451 0.370077 -0.000012 4 C -0.017414 0.001586 -0.033698 0.002433 -0.035312 0.006781 5 H 0.002219 0.000335 0.000008 0.000010 -0.000131 -0.005887 6 H 0.000008 0.000010 0.002219 0.000335 -0.005887 -0.000131 7 C 4.895975 0.375349 0.330842 -0.036488 0.005517 -0.036976 8 H 0.375349 0.615078 -0.036487 -0.006021 -0.000168 -0.004992 9 C 0.330842 -0.036487 4.895974 0.375349 -0.036976 0.005517 10 H -0.036488 -0.006021 0.375349 0.615078 -0.004992 -0.000168 11 H 0.005517 -0.000168 -0.036976 -0.004992 0.610155 0.000000 12 H -0.036976 -0.004992 0.005517 -0.000168 0.000000 0.610155 13 C -0.024573 0.000110 -0.025779 0.006122 -0.040582 0.005163 14 H 0.002525 -0.000040 -0.009886 0.000254 -0.001201 -0.000134 15 H 0.000200 0.000008 0.004508 -0.000159 -0.002394 -0.000145 16 C -0.025779 0.006122 -0.024573 0.000110 0.005163 -0.040582 17 H -0.009886 0.000254 0.002525 -0.000040 -0.000134 -0.001201 18 H 0.004508 -0.000159 0.000200 0.000008 -0.000145 -0.002394 19 O 0.227065 -0.042449 -0.032029 0.002698 -0.000074 0.000842 20 O -0.032029 0.002698 0.227065 -0.042449 0.000842 -0.000074 21 C -0.057815 0.005700 -0.057815 0.005700 -0.000361 -0.000361 22 H 0.002000 -0.000609 0.002000 -0.000609 0.000073 0.000073 23 H 0.002840 0.000245 0.002840 0.000245 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.033382 0.000880 0.002124 -0.025707 0.005136 -0.004803 2 C -0.039855 0.001505 0.001614 0.345632 -0.033527 -0.030477 3 C 0.345632 -0.033527 -0.030477 -0.039855 0.001505 0.001614 4 C -0.025707 0.005136 -0.004803 -0.033382 0.000880 0.002124 5 H -0.000176 0.000019 -0.000003 0.003486 -0.000181 0.000493 6 H 0.003486 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024573 0.002525 0.000200 -0.025779 -0.009886 0.004508 8 H 0.000110 -0.000040 0.000008 0.006122 0.000254 -0.000159 9 C -0.025779 -0.009886 0.004508 -0.024573 0.002525 0.000200 10 H 0.006122 0.000254 -0.000159 0.000110 -0.000040 0.000008 11 H -0.040582 -0.001201 -0.002394 0.005163 -0.000134 -0.000145 12 H 0.005163 -0.000134 -0.000145 -0.040582 -0.001201 -0.002394 13 C 5.086311 0.362093 0.368598 0.357700 -0.032822 -0.030339 14 H 0.362093 0.587428 -0.035727 -0.032822 -0.010007 0.004165 15 H 0.368598 -0.035727 0.591212 -0.030339 0.004165 -0.010653 16 C 0.357700 -0.032822 -0.030339 5.086311 0.362093 0.368598 17 H -0.032822 -0.010007 0.004165 0.362093 0.587428 -0.035727 18 H -0.030339 0.004165 -0.010653 0.368598 -0.035727 0.591212 19 O 0.000880 -0.000388 -0.000019 -0.001622 0.009452 0.000157 20 O -0.001623 0.009452 0.000157 0.000880 -0.000388 -0.000019 21 C 0.000598 -0.000483 0.000016 0.000598 -0.000483 0.000016 22 H -0.001133 0.000188 0.000022 -0.001133 0.000188 0.000022 23 H 0.000148 0.000120 -0.000002 0.000148 0.000120 -0.000002 19 20 21 22 23 1 C 0.002476 0.000847 -0.000127 -0.000110 0.000015 2 C -0.045184 -0.001099 0.001064 0.002683 -0.000425 3 C -0.001099 -0.045184 0.001064 0.002683 -0.000425 4 C 0.000847 0.002476 -0.000127 -0.000110 0.000015 5 H -0.000051 0.000003 0.000001 0.000000 0.000000 6 H 0.000003 -0.000051 0.000001 0.000000 0.000000 7 C 0.227065 -0.032029 -0.057815 0.002000 0.002840 8 H -0.042449 0.002698 0.005700 -0.000609 0.000245 9 C -0.032029 0.227065 -0.057815 0.002000 0.002840 10 H 0.002698 -0.042449 0.005700 -0.000609 0.000245 11 H -0.000074 0.000842 -0.000361 0.000073 -0.000002 12 H 0.000842 -0.000074 -0.000361 0.000073 -0.000002 13 C 0.000880 -0.001623 0.000598 -0.001133 0.000148 14 H -0.000388 0.009452 -0.000483 0.000188 0.000120 15 H -0.000019 0.000157 0.000016 0.000022 -0.000002 16 C -0.001622 0.000880 0.000598 -0.001133 0.000148 17 H 0.009452 -0.000388 -0.000483 0.000188 0.000120 18 H 0.000157 -0.000019 0.000016 0.000022 -0.000002 19 O 8.257500 -0.048481 0.264095 -0.053380 -0.033547 20 O -0.048481 8.257498 0.264095 -0.053380 -0.033547 21 C 0.264095 0.264095 4.642485 0.352739 0.373251 22 H -0.053380 -0.053380 0.352739 0.701312 -0.073289 23 H -0.033547 -0.033547 0.373251 -0.073289 0.617311 Mulliken charges: 1 1 C -0.118181 2 C -0.148813 3 C -0.148813 4 C -0.118182 5 H 0.130710 6 H 0.130710 7 C 0.126734 8 H 0.141181 9 C 0.126734 10 H 0.141181 11 H 0.129764 12 H 0.129764 13 C -0.280872 14 H 0.150632 15 H 0.141603 16 C -0.280872 17 H 0.150632 18 H 0.141603 19 O -0.507690 20 O -0.507689 21 C 0.206152 22 H 0.119768 23 H 0.143944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012529 2 C -0.019049 3 C -0.019049 4 C 0.012528 7 C 0.267915 9 C 0.267915 13 C 0.011363 16 C 0.011363 19 O -0.507690 20 O -0.507689 21 C 0.469864 APT charges: 1 1 C -0.029063 2 C 0.045521 3 C 0.045520 4 C -0.029064 5 H 0.006832 6 H 0.006832 7 C 0.439946 8 H -0.066575 9 C 0.439946 10 H -0.066576 11 H -0.046276 12 H -0.046276 13 C 0.072425 14 H -0.023106 15 H -0.039054 16 C 0.072425 17 H -0.023106 18 H -0.039055 19 O -0.690422 20 O -0.690423 21 C 0.840230 22 H -0.105257 23 H -0.075423 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022231 2 C -0.000756 3 C -0.000756 4 C -0.022231 7 C 0.373370 9 C 0.373370 13 C 0.010265 16 C 0.010265 19 O -0.690422 20 O -0.690423 21 C 0.659549 Electronic spatial extent (au): = 1323.7825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3918 Y= 0.0000 Z= 0.1112 Tot= 1.3963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4550 YY= -66.6843 ZZ= -63.5008 XY= 0.0000 XZ= 2.2594 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4250 YY= -1.8043 ZZ= 1.3792 XY= 0.0000 XZ= 2.2594 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0776 YYY= 0.0000 ZZZ= -2.8457 XYY= -8.7963 XXY= 0.0000 XXZ= 1.6121 XZZ= 5.9677 YZZ= 0.0000 YYZ= -2.2157 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4122 YYYY= -446.1857 ZZZZ= -383.2924 XXXY= 0.0002 XXXZ= 18.3764 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -7.7269 ZZZY= 0.0000 XXYY= -234.1471 XXZZ= -209.5678 YYZZ= -135.8171 XXYZ= 0.0000 YYXZ= 4.1044 ZZXY= 0.0000 N-N= 6.768639983616D+02 E-N=-2.518921094770D+03 KE= 4.960159295118D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151868 29.025960 2 O -19.151863 29.025942 3 O -10.276340 15.888576 4 O -10.237932 15.886699 5 O -10.237748 15.895165 6 O -10.192114 15.895088 7 O -10.192086 15.885739 8 O -10.185277 15.874783 9 O -10.184434 15.888907 10 O -10.182565 15.882782 11 O -10.182382 15.889136 12 O -1.082096 2.272802 13 O -0.991866 2.735883 14 O -0.862655 1.369827 15 O -0.752331 1.585628 16 O -0.749532 1.504877 17 O -0.741179 1.508571 18 O -0.641645 1.710591 19 O -0.618426 1.580710 20 O -0.592224 1.504929 21 O -0.587783 1.481413 22 O -0.527920 1.019468 23 O -0.509602 1.090769 24 O -0.497671 1.537295 25 O -0.485239 1.472806 26 O -0.448400 1.147877 27 O -0.437925 1.530358 28 O -0.433304 1.391353 29 O -0.405290 1.380350 30 O -0.405018 1.341620 31 O -0.394978 1.177364 32 O -0.386036 1.201150 33 O -0.376013 1.489398 34 O -0.351895 1.595635 35 O -0.336024 2.231324 36 O -0.323661 1.653718 37 O -0.307095 1.458058 38 O -0.299914 1.564449 39 O -0.262142 2.081621 40 O -0.261324 1.600490 41 O -0.237762 1.748854 42 V 0.012026 1.420231 43 V 0.081312 0.928736 44 V 0.101555 1.055353 45 V 0.109084 0.991261 46 V 0.130756 1.878098 47 V 0.135957 1.148950 48 V 0.140699 1.552969 49 V 0.144970 1.063398 50 V 0.154705 1.194242 51 V 0.171902 1.350697 52 V 0.173260 1.566485 53 V 0.176147 1.276464 54 V 0.201951 1.733988 55 V 0.205323 1.205641 56 V 0.210609 1.595920 57 V 0.220324 1.669354 58 V 0.223707 1.688257 59 V 0.227625 1.185896 60 V 0.239951 1.565185 61 V 0.246711 1.892382 62 V 0.255256 1.660674 63 V 0.280603 1.671717 64 V 0.317106 2.497724 65 V 0.345328 1.893853 66 V 0.398533 2.187993 67 V 0.422388 2.114247 68 V 0.487705 1.683449 69 V 0.500245 1.875538 70 V 0.516276 1.797649 71 V 0.538517 1.936070 72 V 0.551925 2.648159 73 V 0.555066 2.023328 74 V 0.564238 2.297699 75 V 0.595828 2.315320 76 V 0.595945 2.436802 77 V 0.611349 2.341797 78 V 0.622480 2.206303 79 V 0.635293 2.521513 80 V 0.640685 2.283603 81 V 0.667168 2.360156 82 V 0.675193 2.460811 83 V 0.678741 2.701872 84 V 0.710890 2.371063 85 V 0.711446 2.257872 86 V 0.768198 2.208596 87 V 0.784706 2.153939 88 V 0.807901 2.692799 89 V 0.811040 2.248463 90 V 0.825109 2.395579 91 V 0.831619 2.609947 92 V 0.845358 2.781355 93 V 0.848330 2.795738 94 V 0.852546 2.492047 95 V 0.864635 2.688432 96 V 0.867544 2.607058 97 V 0.880287 2.586222 98 V 0.899097 2.533466 99 V 0.916047 2.689505 100 V 0.920768 2.403058 101 V 0.933906 2.519187 102 V 0.940850 2.863634 103 V 0.948592 2.797783 104 V 0.963695 2.539130 105 V 1.026927 2.599313 106 V 1.031837 2.802052 107 V 1.087909 2.313170 108 V 1.106456 2.872834 109 V 1.112267 3.112571 110 V 1.160209 2.386294 111 V 1.174724 2.557527 112 V 1.198130 2.562652 113 V 1.213626 2.288390 114 V 1.256127 2.482665 115 V 1.304639 2.609466 116 V 1.330256 2.550497 117 V 1.373165 2.938717 118 V 1.392215 2.867709 119 V 1.485060 2.626474 120 V 1.489111 2.678624 121 V 1.532472 2.725965 122 V 1.583429 2.743552 123 V 1.609171 2.759362 124 V 1.626440 2.899257 125 V 1.638759 2.834820 126 V 1.671294 2.897608 127 V 1.699208 2.985463 128 V 1.712332 3.009058 129 V 1.743365 2.988818 130 V 1.766111 3.037283 131 V 1.771586 3.108012 132 V 1.781073 3.047400 133 V 1.835699 3.347832 134 V 1.837347 3.057647 135 V 1.871340 3.326578 136 V 1.905993 3.274066 137 V 1.925604 3.387076 138 V 1.932709 3.290477 139 V 1.996952 3.539489 140 V 2.010714 3.861596 141 V 2.014894 3.693466 142 V 2.021914 3.390841 143 V 2.051570 3.636917 144 V 2.056782 3.503269 145 V 2.072811 3.515886 146 V 2.096545 3.527809 147 V 2.125016 3.542453 148 V 2.129867 3.630633 149 V 2.187532 3.452631 150 V 2.210558 3.741710 151 V 2.216068 3.872561 152 V 2.244314 3.804845 153 V 2.262807 3.674982 154 V 2.310524 3.760547 155 V 2.366518 3.767608 156 V 2.373332 3.814523 157 V 2.391390 3.785653 158 V 2.412184 3.733449 159 V 2.441127 4.009442 160 V 2.462972 3.893165 161 V 2.468322 3.931903 162 V 2.488409 3.944738 163 V 2.544832 3.988388 164 V 2.572710 4.036512 165 V 2.623526 4.312576 166 V 2.670038 4.163141 167 V 2.676460 4.200093 168 V 2.695439 4.183587 169 V 2.706834 4.236214 170 V 2.727072 4.238443 171 V 2.777315 4.474795 172 V 2.820878 4.339597 173 V 2.825696 4.374245 174 V 2.869038 4.648092 175 V 2.898803 4.626008 176 V 2.926869 4.663880 177 V 2.990798 4.591320 178 V 3.155626 5.126500 179 V 4.018324 10.852890 180 V 4.174604 10.154193 181 V 4.214252 10.610176 182 V 4.268143 10.215414 183 V 4.274233 10.388370 184 V 4.414641 10.638595 185 V 4.428138 10.559192 186 V 4.560248 10.555393 187 V 4.564700 10.636769 188 V 4.712877 11.132802 189 V 5.031586 12.108094 Total kinetic energy from orbitals= 4.960159295118D+02 Exact polarizability: 96.202 0.000 87.405 6.491 0.000 78.989 Approx polarizability: 131.458 0.000 142.589 10.746 0.000 114.209 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 --- -8.0514 -0.0007 0.0008 0.0010 0.9505 5.1176 Low frequencies --- 109.8078 161.1044 236.5102 Diagonal vibrational polarizability: 12.0356551 3.4800181 9.7020165 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 109.8026 161.1032 236.5093 Red. masses -- 5.2669 2.3078 4.1914 Frc consts -- 0.0374 0.0353 0.1381 IR Inten -- 0.0531 7.8311 4.4708 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 2 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 3 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 5 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 6 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 7 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 8 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 9 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 10 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 11 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 12 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 13 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 14 1 -0.13 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 15 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 16 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 17 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 18 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 19 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 20 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 21 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 22 1 0.00 -0.42 0.00 -0.66 0.00 0.13 0.03 0.00 0.11 23 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 4 5 6 A A A Frequencies -- 250.2149 349.9201 367.0307 Red. masses -- 1.8132 2.4548 4.5042 Frc consts -- 0.0669 0.1771 0.3575 IR Inten -- 0.0733 1.3614 0.0500 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 2 6 0.00 -0.01 0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 3 6 0.00 -0.01 -0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 4 6 -0.01 -0.03 0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 5 1 0.03 -0.03 -0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 6 1 -0.03 -0.03 0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 7 6 0.01 -0.01 0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 8 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 9 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 10 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 11 1 -0.01 -0.01 -0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 12 1 0.01 -0.01 0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 13 6 0.17 0.01 -0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 14 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 15 1 0.39 0.21 0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 16 6 -0.17 0.01 0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 17 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 18 1 -0.39 0.21 -0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 19 8 0.04 0.02 -0.05 0.07 0.00 0.00 0.21 0.03 -0.08 20 8 -0.04 0.02 0.05 0.07 0.00 0.00 -0.21 0.03 0.08 21 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 -0.03 0.00 0.06 0.00 0.01 0.00 0.04 0.00 23 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 7 8 9 A A A Frequencies -- 397.2826 489.2308 584.4376 Red. masses -- 4.5433 4.1548 4.1207 Frc consts -- 0.4225 0.5859 0.8293 IR Inten -- 0.4103 1.9242 0.3575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 0.21 0.20 0.00 0.08 0.09 0.13 0.18 2 6 -0.10 -0.04 0.10 0.17 -0.02 0.00 0.19 0.09 0.02 3 6 0.10 -0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 -0.02 4 6 0.14 -0.02 -0.21 0.20 0.00 0.08 -0.09 0.13 -0.18 5 1 -0.26 0.01 0.41 0.13 0.04 0.16 0.13 -0.04 0.35 6 1 0.26 0.01 -0.41 0.13 -0.04 0.16 -0.13 -0.04 -0.35 7 6 -0.09 0.09 0.04 -0.02 0.00 -0.11 0.09 0.03 0.00 8 1 -0.18 0.07 0.06 -0.03 -0.03 -0.10 0.10 0.04 0.00 9 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 -0.09 0.03 0.00 10 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 -0.10 0.04 0.00 11 1 0.02 -0.04 0.05 0.22 0.03 0.00 -0.09 0.10 0.12 12 1 -0.02 -0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 -0.12 13 6 0.03 -0.16 -0.09 -0.04 0.00 0.01 -0.03 -0.09 -0.03 14 1 0.01 -0.17 -0.05 -0.19 0.02 0.29 0.10 -0.10 -0.28 15 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 0.14 -0.10 0.23 16 6 -0.03 -0.16 0.09 -0.04 0.00 0.01 0.03 -0.09 0.03 17 1 -0.01 -0.17 0.05 -0.19 -0.02 0.29 -0.10 -0.10 0.28 18 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 -0.14 -0.10 -0.23 19 8 -0.08 0.09 -0.04 -0.17 -0.01 0.04 0.06 -0.10 0.05 20 8 0.08 0.09 0.04 -0.17 0.01 0.04 -0.06 -0.10 -0.05 21 6 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 -0.06 0.00 22 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.02 0.00 23 1 0.00 -0.05 0.00 -0.15 0.00 -0.16 0.00 0.04 0.00 10 11 12 A A A Frequencies -- 621.0982 638.8231 717.0491 Red. masses -- 3.7246 5.9237 1.5324 Frc consts -- 0.8466 1.4243 0.4642 IR Inten -- 0.3773 4.0509 37.2632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.06 0.14 -0.14 0.01 -0.07 -0.04 0.00 0.12 2 6 -0.02 -0.03 -0.13 0.03 0.30 0.01 -0.02 -0.03 0.02 3 6 0.02 -0.03 0.13 0.03 -0.30 0.01 -0.02 0.03 0.02 4 6 0.16 -0.06 -0.14 -0.14 -0.01 -0.07 -0.04 0.00 0.12 5 1 -0.31 0.02 0.33 0.03 -0.19 -0.13 0.30 0.02 -0.59 6 1 0.31 0.02 -0.33 0.03 0.19 -0.13 0.30 -0.02 -0.59 7 6 0.05 -0.05 -0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 8 1 0.20 0.07 -0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 9 6 -0.05 -0.05 0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 10 1 -0.20 0.07 0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 11 1 0.02 -0.03 -0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 12 1 -0.02 -0.03 0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 13 6 0.01 0.11 0.14 0.01 -0.05 0.22 -0.01 0.01 -0.05 14 1 0.07 0.04 0.08 -0.04 0.09 0.21 -0.05 0.01 0.04 15 1 0.07 0.09 0.24 -0.07 0.07 0.04 -0.06 -0.05 -0.09 16 6 -0.01 0.11 -0.14 0.01 0.05 0.22 -0.01 -0.01 -0.05 17 1 -0.07 0.04 -0.08 -0.04 -0.09 0.21 -0.05 -0.01 0.04 18 1 -0.07 0.09 -0.24 -0.07 -0.07 0.04 -0.06 0.05 -0.09 19 8 0.04 -0.02 0.02 -0.02 0.00 0.03 0.01 0.01 0.01 20 8 -0.04 -0.02 -0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 21 6 0.00 0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 22 1 0.00 0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 23 1 0.00 0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 13 14 15 A A A Frequencies -- 743.5882 793.6654 797.2864 Red. masses -- 9.8962 5.1400 3.9067 Frc consts -- 3.2239 1.9076 1.4632 IR Inten -- 0.2161 5.0697 0.0254 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 -0.03 0.01 0.03 2 6 0.04 0.04 -0.01 -0.08 0.11 0.01 0.08 0.20 0.02 3 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 0.08 -0.20 0.02 4 6 0.03 0.00 0.00 0.11 -0.10 0.05 -0.03 -0.01 0.03 5 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 0.16 -0.15 -0.10 6 1 0.02 0.01 0.04 0.15 -0.03 0.06 0.16 0.15 -0.10 7 6 -0.12 0.17 0.00 0.02 0.20 0.15 -0.03 0.11 0.18 8 1 -0.03 0.05 0.05 0.00 0.16 0.18 -0.17 0.25 0.13 9 6 -0.12 -0.17 0.00 -0.02 0.20 -0.15 -0.03 -0.11 0.18 10 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 -0.17 -0.25 0.13 11 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 0.20 -0.20 0.04 12 1 0.16 0.04 -0.07 0.22 0.11 -0.06 0.20 0.20 0.04 13 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 0.03 -0.08 -0.16 14 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 -0.07 0.02 -0.06 15 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 -0.08 -0.13 -0.28 16 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 0.03 0.08 -0.16 17 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 -0.07 -0.02 -0.06 18 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 -0.08 0.13 -0.28 19 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 -0.02 -0.06 -0.03 20 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 -0.02 0.06 -0.03 21 6 0.18 0.00 0.16 0.00 -0.05 0.00 -0.05 0.00 -0.04 22 1 0.44 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 -0.05 23 1 0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.7654 835.2348 870.3564 Red. masses -- 1.5247 2.6294 2.1885 Frc consts -- 0.6230 1.0808 0.9768 IR Inten -- 7.4390 4.5565 7.1178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 2 6 0.02 -0.05 -0.02 0.00 0.11 0.03 0.04 -0.03 -0.10 3 6 0.02 0.05 -0.02 0.00 0.11 -0.03 0.04 0.03 -0.10 4 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 5 1 -0.07 -0.01 -0.02 0.14 -0.20 0.13 0.07 0.01 -0.19 6 1 -0.07 0.01 -0.02 -0.14 -0.20 -0.13 0.07 -0.01 -0.19 7 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 8 1 0.01 0.08 0.00 -0.15 -0.24 0.17 0.01 0.28 -0.02 9 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 10 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 11 1 0.00 0.05 -0.07 0.03 0.11 -0.14 0.19 0.02 -0.38 12 1 0.00 -0.05 -0.07 -0.03 0.11 0.14 0.19 -0.02 -0.38 13 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 14 1 -0.19 0.34 0.34 0.01 -0.16 0.32 0.11 -0.03 -0.04 15 1 -0.23 -0.28 -0.22 -0.01 -0.16 0.23 0.10 0.31 0.15 16 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 17 1 -0.19 -0.34 0.34 -0.01 -0.16 -0.32 0.11 0.03 -0.04 18 1 -0.23 0.28 -0.22 0.01 -0.16 -0.23 0.10 -0.31 0.15 19 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 20 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 23 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.0712 962.8328 964.1646 Red. masses -- 2.2856 2.4484 1.3991 Frc consts -- 1.2206 1.3373 0.7663 IR Inten -- 16.0682 0.2334 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.07 0.14 0.04 0.07 0.09 0.00 -0.07 2 6 -0.08 0.05 0.02 -0.13 0.11 -0.05 -0.03 -0.01 -0.01 3 6 0.08 0.05 -0.02 -0.13 -0.11 -0.05 0.03 -0.01 0.01 4 6 -0.07 -0.02 -0.07 0.14 -0.04 0.07 -0.09 0.00 0.07 5 1 0.35 -0.21 -0.19 0.14 0.05 0.10 -0.20 -0.08 0.62 6 1 -0.35 -0.21 0.19 0.14 -0.05 0.10 0.20 -0.08 -0.62 7 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 0.02 0.01 -0.02 8 1 -0.08 0.18 -0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 9 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.02 10 1 0.08 0.18 0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 11 1 0.24 0.05 -0.02 -0.41 -0.12 -0.24 0.10 0.00 0.04 12 1 -0.24 0.05 0.02 -0.41 0.12 -0.24 -0.10 0.00 -0.04 13 6 0.05 -0.01 -0.02 0.01 0.08 0.01 0.04 0.01 -0.02 14 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 15 1 -0.04 0.00 -0.17 -0.08 -0.07 -0.04 -0.05 0.02 -0.15 16 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 -0.04 0.01 0.02 17 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 18 1 0.04 0.00 0.17 -0.08 0.07 -0.04 0.05 0.02 0.15 19 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 20 8 0.01 -0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 21 6 0.00 0.16 0.00 0.04 0.00 0.03 0.00 0.00 0.00 22 1 0.00 0.08 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 23 1 0.00 0.27 0.00 0.04 0.00 0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.0187 999.5258 1025.0247 Red. masses -- 2.7008 4.8888 4.5647 Frc consts -- 1.5502 2.8776 2.8257 IR Inten -- 37.1997 15.8693 10.7097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.11 -0.01 0.01 0.02 -0.09 -0.09 -0.05 2 6 0.05 0.08 0.04 -0.03 0.01 -0.01 -0.04 0.25 0.01 3 6 -0.05 0.08 -0.04 -0.03 -0.01 -0.01 0.04 0.25 -0.01 4 6 0.06 -0.02 0.11 -0.01 -0.01 0.02 0.09 -0.09 0.05 5 1 -0.29 0.11 0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 6 1 0.29 0.11 -0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 7 6 -0.09 -0.05 -0.04 0.25 -0.09 0.12 0.14 -0.09 -0.11 8 1 -0.27 -0.01 -0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 9 6 0.09 -0.05 0.04 0.25 0.09 0.12 -0.14 -0.09 0.11 10 1 0.27 -0.01 0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 11 1 -0.20 0.08 -0.12 -0.29 -0.02 0.03 0.11 0.25 -0.14 12 1 0.20 0.08 0.12 -0.29 0.02 0.03 -0.11 0.25 0.14 13 6 -0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 14 1 0.04 -0.06 -0.21 -0.01 0.07 -0.01 -0.02 -0.14 -0.04 15 1 0.08 -0.07 0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 16 6 0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 17 1 -0.04 -0.06 0.21 -0.01 -0.07 -0.01 0.02 -0.14 0.04 18 1 -0.08 -0.07 -0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 19 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 20 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 21 6 0.00 0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 22 1 0.00 0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 23 1 0.00 0.30 0.00 -0.26 0.00 -0.25 0.00 -0.30 0.00 25 26 27 A A A Frequencies -- 1029.9024 1052.1849 1066.5636 Red. masses -- 2.4727 2.1508 3.1726 Frc consts -- 1.5453 1.4029 2.1263 IR Inten -- 8.2155 1.1224 11.0280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.00 -0.04 0.03 -0.04 0.02 0.02 2 6 0.08 0.05 0.07 -0.01 0.05 -0.17 0.10 0.00 -0.02 3 6 0.08 -0.05 0.07 0.01 0.05 0.17 -0.10 0.00 0.02 4 6 -0.04 0.01 -0.03 0.00 -0.04 -0.03 0.04 0.02 -0.02 5 1 0.06 -0.20 0.06 0.10 -0.18 0.05 -0.10 0.17 -0.11 6 1 0.06 0.20 0.06 -0.10 -0.18 -0.05 0.10 0.17 0.11 7 6 -0.05 -0.10 0.01 -0.06 -0.05 0.07 0.17 -0.04 0.07 8 1 -0.12 -0.41 0.13 -0.09 -0.17 0.12 -0.02 -0.05 0.06 9 6 -0.05 0.10 0.01 0.06 -0.05 -0.07 -0.17 -0.04 -0.07 10 1 -0.12 0.41 0.13 0.09 -0.17 -0.12 0.02 -0.05 -0.06 11 1 0.05 -0.04 0.00 0.02 0.06 0.54 -0.35 -0.01 0.00 12 1 0.05 0.04 0.00 -0.02 0.06 -0.54 0.35 -0.01 0.00 13 6 -0.01 0.18 -0.06 -0.02 0.02 -0.07 0.12 0.00 -0.01 14 1 0.03 0.15 -0.10 -0.02 0.11 -0.14 -0.07 0.08 0.30 15 1 0.01 0.36 -0.14 0.01 0.12 -0.09 -0.12 -0.06 -0.33 16 6 -0.01 -0.18 -0.06 0.02 0.02 0.07 -0.12 0.00 0.01 17 1 0.03 -0.15 -0.10 0.02 0.11 0.14 0.07 0.08 -0.30 18 1 0.01 -0.36 -0.14 -0.01 0.12 0.09 0.12 -0.06 0.33 19 8 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.11 -0.04 -0.07 20 8 0.02 -0.02 0.01 0.00 -0.01 0.02 0.11 -0.04 0.07 21 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.15 0.00 22 1 0.04 0.00 0.01 0.00 0.07 0.00 0.00 -0.11 0.00 23 1 -0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.07 0.00 28 29 30 A A A Frequencies -- 1092.4703 1117.5197 1137.7139 Red. masses -- 2.8524 2.7872 2.2095 Frc consts -- 2.0058 2.0508 1.6851 IR Inten -- 24.1512 12.2534 132.4021 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 0.01 0.01 2 6 -0.06 -0.03 0.16 -0.09 -0.01 0.01 -0.02 0.01 -0.01 3 6 -0.06 0.03 0.16 0.09 -0.01 -0.01 -0.02 -0.01 -0.01 4 6 0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 -0.01 0.01 5 1 -0.18 0.17 0.05 0.03 -0.08 0.01 -0.13 0.26 -0.07 6 1 -0.18 -0.17 0.05 -0.03 -0.08 -0.01 -0.13 -0.26 -0.07 7 6 0.11 0.13 -0.06 0.15 0.04 0.12 -0.08 0.04 -0.02 8 1 0.00 0.18 -0.08 0.13 0.22 0.04 -0.02 -0.27 0.11 9 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 -0.08 -0.04 -0.02 10 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 -0.02 0.27 0.11 11 1 0.26 0.04 0.24 0.40 0.00 -0.04 0.29 -0.01 -0.15 12 1 0.26 -0.04 0.24 -0.40 0.00 0.04 0.29 0.01 -0.15 13 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 0.01 14 1 -0.04 0.34 -0.21 0.07 -0.09 -0.27 -0.01 0.06 -0.06 15 1 -0.02 -0.11 0.08 0.10 0.12 0.27 -0.02 -0.13 0.06 16 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 0.01 17 1 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 -0.01 -0.06 -0.06 18 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 -0.02 0.13 0.06 19 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 0.09 0.03 0.09 20 8 -0.04 0.02 0.00 0.07 -0.04 0.05 0.09 -0.03 0.09 21 6 0.02 0.00 -0.01 0.00 0.09 0.00 -0.07 0.00 -0.19 22 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 -0.41 0.00 -0.22 23 1 0.03 0.00 0.07 0.00 -0.05 0.00 0.05 0.00 0.24 31 32 33 A A A Frequencies -- 1154.9546 1169.3621 1190.9459 Red. masses -- 1.2846 1.0803 2.0073 Frc consts -- 1.0096 0.8703 1.6774 IR Inten -- 24.6626 7.9245 111.7076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.01 0.00 2 6 0.01 0.02 -0.03 0.01 0.02 -0.02 -0.02 -0.01 0.02 3 6 0.01 -0.02 -0.03 0.01 -0.02 -0.02 -0.02 0.01 0.02 4 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 0.01 0.00 5 1 -0.22 0.43 -0.14 -0.16 0.30 -0.08 0.05 -0.10 0.04 6 1 -0.22 -0.43 -0.14 -0.16 -0.30 -0.08 0.05 0.10 0.04 7 6 0.02 -0.04 0.03 -0.02 -0.01 0.00 -0.05 0.05 -0.04 8 1 -0.04 -0.23 0.11 0.06 0.23 -0.10 0.07 0.18 -0.08 9 6 0.02 0.04 0.03 -0.02 0.01 0.00 -0.05 -0.05 -0.04 10 1 -0.04 0.23 0.11 0.06 -0.23 -0.10 0.07 -0.18 -0.08 11 1 0.24 -0.02 -0.02 -0.15 -0.02 0.32 0.00 0.01 0.09 12 1 0.24 0.02 -0.02 -0.15 0.02 0.32 0.00 -0.01 0.09 13 6 0.00 -0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 14 1 -0.01 0.11 -0.08 0.01 0.01 0.02 0.00 0.04 -0.03 15 1 0.00 -0.06 0.04 -0.01 0.34 -0.25 -0.01 0.05 -0.04 16 6 0.00 0.01 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 17 1 -0.01 -0.11 -0.08 0.01 -0.01 0.02 0.00 -0.04 -0.03 18 1 0.00 0.06 0.04 -0.01 -0.34 -0.25 -0.01 -0.05 -0.04 19 8 -0.02 -0.01 -0.04 0.01 0.01 0.01 0.11 0.00 0.02 20 8 -0.02 0.01 -0.04 0.01 -0.01 0.01 0.11 0.00 0.02 21 6 -0.02 0.00 0.09 0.01 0.00 -0.03 -0.21 0.00 0.04 22 1 0.28 0.00 0.12 -0.09 0.00 -0.04 0.49 0.00 0.13 23 1 -0.11 0.00 -0.26 0.04 0.00 0.09 -0.36 0.00 -0.62 34 35 36 A A A Frequencies -- 1208.3395 1218.8191 1268.6819 Red. masses -- 1.2845 1.0611 1.1825 Frc consts -- 1.1050 0.9288 1.1214 IR Inten -- 3.2411 0.0078 0.1983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 2 6 0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 0.01 -0.01 3 6 0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 0.01 4 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 -0.01 0.01 5 1 0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 6 1 0.13 0.21 0.02 0.00 0.00 0.00 0.02 -0.02 0.01 7 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 8 1 0.06 0.05 -0.02 -0.02 -0.07 0.03 -0.05 0.15 -0.03 9 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 10 1 0.06 -0.05 -0.02 0.02 -0.07 -0.03 0.05 0.15 0.03 11 1 0.20 0.03 0.31 0.00 0.00 0.04 0.34 0.01 -0.06 12 1 0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 0.01 0.06 13 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 14 1 -0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 0.40 -0.13 15 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 -0.04 -0.39 0.10 16 6 -0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 17 1 -0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 0.40 0.13 18 1 -0.01 0.02 0.05 0.01 0.01 0.01 0.04 -0.39 -0.10 19 8 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 21 6 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.05 0.00 -0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 23 1 0.03 0.00 0.05 0.00 0.71 0.00 0.00 0.03 0.00 37 38 39 A A A Frequencies -- 1289.1837 1303.4122 1326.1127 Red. masses -- 1.4866 1.6387 1.2615 Frc consts -- 1.4557 1.6402 1.3071 IR Inten -- 2.9716 0.6002 0.2682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.01 0.02 0.01 0.02 0.03 0.00 2 6 0.11 0.02 0.02 0.02 0.00 -0.11 -0.08 -0.01 -0.01 3 6 0.11 -0.02 0.02 -0.02 0.00 0.11 0.08 -0.01 0.01 4 6 -0.03 -0.03 0.00 -0.01 0.02 -0.01 -0.02 0.03 0.00 5 1 -0.08 0.14 -0.07 0.04 -0.04 0.02 0.11 -0.13 0.05 6 1 -0.08 -0.14 -0.07 -0.04 -0.04 -0.02 -0.11 -0.13 -0.05 7 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 -0.01 0.03 -0.02 8 1 -0.19 0.29 -0.16 0.11 0.23 -0.04 0.33 -0.26 0.10 9 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 0.01 0.03 0.02 10 1 -0.19 -0.29 -0.16 -0.11 0.23 0.04 -0.33 -0.26 -0.10 11 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.53 -0.33 -0.02 -0.14 12 1 -0.27 0.03 -0.08 0.04 -0.02 0.53 0.33 -0.02 0.14 13 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 0.01 -0.01 -0.01 14 1 0.00 0.10 -0.15 -0.02 -0.27 0.17 -0.01 0.22 -0.15 15 1 0.03 -0.30 0.31 0.03 -0.09 0.05 0.00 -0.21 0.11 16 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 -0.01 -0.01 0.01 17 1 0.00 -0.10 -0.15 0.02 -0.27 -0.17 0.01 0.22 0.15 18 1 0.03 0.30 0.31 -0.03 -0.09 -0.05 0.00 -0.21 -0.11 19 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 20 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 40 41 42 A A A Frequencies -- 1338.1463 1348.2233 1372.8679 Red. masses -- 1.3023 1.3191 1.6614 Frc consts -- 1.3739 1.4127 1.8449 IR Inten -- 0.6899 0.0025 0.3832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 -0.03 0.02 -0.01 -0.02 0.01 -0.01 2 6 -0.05 0.01 0.01 0.04 0.01 -0.05 0.09 -0.05 0.01 3 6 0.05 0.01 -0.01 -0.04 0.01 0.05 0.09 0.05 0.01 4 6 0.02 0.04 0.01 0.03 0.02 0.01 -0.02 -0.01 -0.01 5 1 0.13 -0.22 0.07 0.07 -0.15 0.04 -0.03 0.03 -0.03 6 1 -0.13 -0.22 -0.07 -0.07 -0.15 -0.04 -0.03 -0.03 -0.03 7 6 0.01 -0.07 0.03 -0.01 0.03 -0.01 0.00 0.12 0.00 8 1 -0.13 0.43 -0.17 -0.07 -0.14 0.06 0.06 -0.34 0.19 9 6 -0.01 -0.07 -0.03 0.01 0.03 0.01 0.00 -0.12 0.00 10 1 0.13 0.43 0.17 0.07 -0.14 -0.06 0.06 0.34 0.19 11 1 -0.34 0.00 0.04 0.13 0.00 -0.35 -0.47 0.04 0.00 12 1 0.34 0.00 -0.04 -0.13 0.00 0.35 -0.47 -0.04 0.00 13 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 -0.05 0.02 14 1 0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 0.19 -0.19 15 1 -0.02 0.05 -0.05 -0.03 0.37 -0.29 0.00 0.08 -0.06 16 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 0.05 0.02 17 1 -0.01 0.15 0.12 0.00 0.18 0.17 -0.01 -0.19 -0.19 18 1 0.02 0.05 0.05 0.03 0.37 0.29 0.00 -0.08 -0.06 19 8 0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.01 20 8 -0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 0.02 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 0.05 0.00 -0.02 0.00 -0.04 43 44 45 A A A Frequencies -- 1379.7423 1394.5638 1397.3704 Red. masses -- 1.2492 1.4845 1.3177 Frc consts -- 1.4012 1.7011 1.5160 IR Inten -- 8.3875 0.2914 1.3975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 0.03 -0.04 0.01 -0.01 0.01 2 6 0.02 0.03 -0.02 0.07 -0.01 0.06 -0.01 0.00 -0.08 3 6 0.02 -0.03 -0.02 -0.07 -0.01 -0.06 -0.01 0.00 -0.08 4 6 0.00 -0.01 0.00 0.07 0.03 0.04 0.01 0.01 0.01 5 1 0.00 0.02 0.00 0.10 -0.25 0.05 0.02 -0.02 0.00 6 1 0.00 -0.02 0.00 -0.10 -0.25 -0.05 0.02 0.02 0.00 7 6 -0.06 0.02 0.01 -0.06 -0.02 0.02 0.03 0.05 0.00 8 1 0.57 -0.06 0.04 0.51 0.13 -0.05 -0.42 -0.14 0.09 9 6 -0.06 -0.02 0.01 0.06 -0.02 -0.02 0.03 -0.05 0.00 10 1 0.57 0.06 0.04 -0.51 0.13 0.05 -0.42 0.14 0.09 11 1 -0.03 -0.03 0.22 0.12 0.00 0.19 -0.08 0.01 0.43 12 1 -0.03 0.03 0.22 -0.12 0.00 -0.19 -0.08 -0.01 0.43 13 6 -0.01 0.06 -0.02 0.01 0.01 0.01 0.00 0.06 -0.01 14 1 0.01 -0.13 0.10 0.01 -0.10 0.10 -0.01 -0.14 0.19 15 1 0.02 -0.20 0.21 -0.02 0.08 -0.07 0.03 -0.11 0.15 16 6 -0.01 -0.06 -0.02 -0.01 0.01 -0.01 0.00 -0.06 -0.01 17 1 0.01 0.13 0.10 -0.01 -0.10 -0.10 -0.01 0.14 0.19 18 1 0.02 0.20 0.21 0.02 0.08 0.07 0.03 0.11 0.15 19 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 0.01 0.00 0.01 20 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.18 0.00 -0.01 0.00 0.00 23 1 0.02 0.00 0.03 0.00 0.21 0.00 -0.02 0.00 -0.03 46 47 48 A A A Frequencies -- 1410.6329 1457.4325 1523.2220 Red. masses -- 1.4997 1.2772 1.0745 Frc consts -- 1.7582 1.5984 1.4688 IR Inten -- 0.5732 9.1647 1.1278 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.04 0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.02 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 3 6 0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 4 6 -0.08 -0.06 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.20 0.42 -0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 6 1 0.20 0.42 0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 7 6 -0.05 -0.04 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 8 1 0.35 0.20 -0.07 -0.18 0.08 -0.03 -0.01 0.00 0.00 9 6 0.05 -0.04 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 10 1 -0.35 0.20 0.07 0.18 0.08 0.03 0.01 0.00 0.00 11 1 -0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 12 1 0.05 0.05 0.01 0.05 0.00 0.00 0.00 -0.01 -0.01 13 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 14 1 -0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 0.27 0.32 15 1 -0.01 0.16 -0.11 0.00 -0.01 0.01 0.32 0.24 0.28 16 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 17 1 0.01 0.16 0.11 0.00 -0.01 0.00 0.29 0.27 -0.32 18 1 0.01 0.16 0.11 0.00 -0.01 -0.01 -0.32 0.24 -0.28 19 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 23 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9816 1589.9149 1688.6637 Red. masses -- 1.0979 1.0941 5.7206 Frc consts -- 1.5361 1.6295 9.6112 IR Inten -- 6.4690 4.8506 1.0674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 7 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 8 1 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.03 0.00 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 10 1 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.04 0.03 0.00 11 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 0.13 12 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 0.13 13 6 0.00 0.04 0.05 0.00 0.01 0.01 0.00 -0.01 0.01 14 1 0.29 -0.26 -0.31 0.05 -0.05 -0.04 0.04 -0.01 -0.06 15 1 -0.32 -0.24 -0.27 -0.05 -0.04 -0.05 -0.04 0.00 -0.05 16 6 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 0.01 0.01 17 1 0.29 0.26 -0.31 0.05 0.05 -0.04 0.04 0.01 -0.06 18 1 -0.32 0.24 -0.27 -0.05 0.04 -0.05 -0.04 0.00 -0.05 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.11 0.00 0.02 -0.70 0.00 -0.07 0.00 0.00 0.00 23 1 0.02 0.00 0.11 -0.13 0.00 -0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2985.1636 3066.3817 3070.4588 Red. masses -- 1.0697 1.0608 1.0961 Frc consts -- 5.6160 5.8765 6.0886 IR Inten -- 101.3584 16.4433 88.4468 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 -0.05 -0.12 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 0.05 -0.12 11 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 14 1 0.01 0.00 0.01 0.40 0.16 0.19 0.01 0.00 0.00 15 1 0.00 0.00 0.00 -0.40 0.17 0.26 -0.03 0.01 0.02 16 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 17 1 0.01 0.00 0.01 -0.40 0.16 -0.19 0.01 0.00 0.00 18 1 0.00 0.00 0.00 0.40 0.17 -0.26 -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 0.07 0.00 0.00 0.00 0.08 0.00 -0.04 22 1 0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 0.17 23 1 -0.19 0.00 0.07 0.00 0.00 0.00 -0.93 0.00 0.24 55 56 57 A A A Frequencies -- 3073.4749 3076.0630 3087.0961 Red. masses -- 1.0872 1.0626 1.0869 Frc consts -- 6.0510 5.9238 6.1031 IR Inten -- 1.6942 33.6737 75.7477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 3 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 7 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 8 1 0.01 0.26 0.64 0.00 0.02 0.04 0.01 0.23 0.57 9 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 10 1 -0.01 0.26 -0.64 0.00 -0.02 0.04 0.01 -0.23 0.57 11 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 12 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 13 6 0.00 0.00 0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 14 1 -0.06 -0.02 -0.03 -0.40 -0.16 -0.19 0.07 0.03 0.04 15 1 0.06 -0.03 -0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 16 6 0.00 0.00 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 17 1 0.06 -0.02 0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 18 1 -0.06 -0.03 0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.06 0.00 0.02 -0.15 0.00 0.04 58 59 60 A A A Frequencies -- 3095.6540 3099.5062 3100.2206 Red. masses -- 1.0860 1.1066 1.0877 Frc consts -- 6.1315 6.2638 6.1594 IR Inten -- 81.5136 0.1316 5.7461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 0.03 0.02 6 1 0.04 -0.03 0.02 0.00 0.00 0.00 0.03 -0.03 0.02 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 8 1 0.00 0.05 0.13 0.00 0.00 0.00 0.00 -0.12 -0.29 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 10 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 0.12 -0.29 11 1 -0.02 0.68 -0.01 0.00 0.02 0.00 -0.02 0.60 -0.01 12 1 0.02 0.68 0.01 0.00 0.02 0.00 -0.02 -0.60 -0.01 13 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 14 1 0.07 0.03 0.04 -0.43 -0.18 -0.22 0.11 0.04 0.05 15 1 -0.05 0.02 0.03 -0.37 0.17 0.25 -0.09 0.04 0.06 16 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 17 1 -0.07 0.03 -0.04 0.43 -0.18 0.22 0.11 -0.04 0.05 18 1 0.05 0.02 -0.03 0.37 0.17 -0.25 -0.09 -0.04 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 61 62 63 A A A Frequencies -- 3118.9212 3183.1472 3205.4366 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3377 6.4812 6.6692 IR Inten -- 41.3895 8.3787 31.6200 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 5 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 6 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.40 0.26 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.359681528.062361667.53870 X 0.99994 0.00000 0.01115 Y 0.00000 1.00000 0.00000 Z -0.01115 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.05668 0.05194 Rotational constants (GHZ): 2.01117 1.18107 1.08228 Zero-point vibrational energy 525851.4 (Joules/Mol) 125.68150 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.98 231.79 340.28 360.00 503.46 (Kelvin) 528.07 571.60 703.89 840.87 893.62 919.12 1031.67 1069.86 1141.91 1147.12 1198.16 1201.72 1252.25 1369.82 1385.30 1387.22 1420.10 1438.09 1474.78 1481.80 1513.86 1534.55 1571.82 1607.86 1636.91 1661.72 1682.45 1713.50 1738.53 1753.61 1825.35 1854.85 1875.32 1907.98 1925.29 1939.79 1975.25 1985.14 2006.46 2010.50 2029.58 2096.92 2191.57 2217.13 2287.53 2429.61 4294.98 4411.83 4417.70 4422.04 4425.76 4441.64 4453.95 4459.49 4460.52 4487.43 4579.83 4611.90 Zero-point correction= 0.200286 (Hartree/Particle) Thermal correction to Energy= 0.208328 Thermal correction to Enthalpy= 0.209272 Thermal correction to Gibbs Free Energy= 0.167574 Sum of electronic and zero-point Energies= -500.384594 Sum of electronic and thermal Energies= -500.376552 Sum of electronic and thermal Enthalpies= -500.375608 Sum of electronic and thermal Free Energies= -500.417306 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.728 33.758 87.762 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.950 27.796 17.579 Vibration 1 0.606 1.941 3.272 Vibration 2 0.622 1.890 2.537 Vibration 3 0.655 1.785 1.829 Vibration 4 0.663 1.762 1.729 Vibration 5 0.727 1.575 1.167 Vibration 6 0.740 1.540 1.092 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.835026D-77 -77.078300 -177.479344 Total V=0 0.111370D+16 15.046770 34.646468 Vib (Bot) 0.209258D-90 -90.679317 -208.796844 Vib (Bot) 1 0.186535D+01 0.270760 0.623449 Vib (Bot) 2 0.125446D+01 0.098455 0.226702 Vib (Bot) 3 0.830372D+00 -0.080727 -0.185881 Vib (Bot) 4 0.779937D+00 -0.107940 -0.248542 Vib (Bot) 5 0.527289D+00 -0.277951 -0.640006 Vib (Bot) 6 0.497035D+00 -0.303613 -0.699095 Vib (Bot) 7 0.449529D+00 -0.347242 -0.799554 Vib (Bot) 8 0.339139D+00 -0.469622 -1.081345 Vib (Bot) 9 0.259573D+00 -0.585740 -1.348716 Vib (V=0) 0.279095D+02 1.445752 3.328968 Vib (V=0) 1 0.243120D+01 0.385821 0.888385 Vib (V=0) 2 0.185043D+01 0.267272 0.615418 Vib (V=0) 3 0.146929D+01 0.167107 0.384778 Vib (V=0) 4 0.142645D+01 0.154255 0.355186 Vib (V=0) 5 0.122666D+01 0.088724 0.204295 Vib (V=0) 6 0.120501D+01 0.080992 0.186491 Vib (V=0) 7 0.117237D+01 0.069063 0.159024 Vib (V=0) 8 0.110416D+01 0.043034 0.099089 Vib (V=0) 9 0.106336D+01 0.026682 0.061437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541300D+06 5.733438 13.201729 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008495 0.000031182 -0.000010638 2 6 0.000004112 0.000019651 0.000037549 3 6 0.000004377 -0.000019655 0.000038117 4 6 0.000008526 -0.000031367 -0.000010780 5 1 0.000007649 -0.000002896 0.000000191 6 1 0.000007737 0.000002900 0.000000158 7 6 0.000140741 0.000017777 -0.000058815 8 1 -0.000078220 0.000001506 0.000022321 9 6 0.000141613 -0.000017243 -0.000059542 10 1 -0.000078684 -0.000001635 0.000022313 11 1 0.000000761 0.000024773 0.000000663 12 1 0.000000674 -0.000024845 0.000000586 13 6 -0.000000854 -0.000025075 0.000029395 14 1 0.000012971 0.000001228 -0.000010110 15 1 0.000000720 -0.000002419 -0.000005638 16 6 -0.000000411 0.000024927 0.000029190 17 1 0.000012735 -0.000001213 -0.000009957 18 1 0.000000661 0.000002494 -0.000005662 19 8 -0.000167615 -0.000141603 0.000102673 20 8 -0.000167580 0.000140790 0.000102284 21 6 0.000117382 0.000000775 -0.000243407 22 1 0.000014802 -0.000000045 -0.000001926 23 1 0.000009409 -0.000000006 0.000031034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243407 RMS 0.000061749 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000170512 RMS 0.000026926 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 --- 0.00337 0.00352 0.00384 0.01035 0.01352 Eigenvalues --- 0.01987 0.02284 0.02451 0.02764 0.03440 Eigenvalues --- 0.03853 0.04036 0.04109 0.04339 0.04517 Eigenvalues --- 0.04586 0.04917 0.05682 0.06114 0.06571 Eigenvalues --- 0.06857 0.06870 0.07967 0.08251 0.08574 Eigenvalues --- 0.08623 0.08874 0.09556 0.09872 0.10192 Eigenvalues --- 0.10736 0.11119 0.11238 0.11533 0.12611 Eigenvalues --- 0.17426 0.18019 0.19614 0.19856 0.22188 Eigenvalues --- 0.23013 0.23864 0.24777 0.25540 0.26838 Eigenvalues --- 0.27096 0.29631 0.30020 0.31775 0.32110 Eigenvalues --- 0.33356 0.33483 0.33689 0.33884 0.33932 Eigenvalues --- 0.34030 0.34179 0.34439 0.35089 0.35944 Eigenvalues --- 0.36040 0.39412 0.53349 Angle between quadratic step and forces= 53.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020755 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86192 0.00002 0.00000 0.00008 0.00008 2.86200 R2 2.53133 0.00003 0.00000 0.00005 0.00005 2.53139 R3 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R4 2.93141 0.00005 0.00000 0.00004 0.00004 2.93146 R5 2.06754 -0.00002 0.00000 -0.00008 -0.00008 2.06746 R6 2.93683 0.00001 0.00000 0.00004 0.00004 2.93687 R7 2.86192 0.00002 0.00000 0.00008 0.00008 2.86200 R8 2.93141 0.00005 0.00000 0.00004 0.00004 2.93146 R9 2.06754 -0.00002 0.00000 -0.00008 -0.00008 2.06746 R10 2.93683 0.00001 0.00000 0.00004 0.00004 2.93687 R11 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R12 2.06805 -0.00002 0.00000 -0.00010 -0.00010 2.06795 R13 2.93812 0.00000 0.00000 0.00010 0.00010 2.93822 R14 2.69811 0.00008 0.00000 0.00042 0.00042 2.69854 R15 2.06805 -0.00002 0.00000 -0.00010 -0.00010 2.06795 R16 2.69811 0.00008 0.00000 0.00043 0.00043 2.69854 R17 2.06897 -0.00002 0.00000 -0.00005 -0.00005 2.06892 R18 2.06839 0.00000 0.00000 -0.00001 -0.00001 2.06838 R19 2.93745 0.00001 0.00000 0.00008 0.00008 2.93752 R20 2.06897 -0.00001 0.00000 -0.00005 -0.00005 2.06892 R21 2.06839 0.00000 0.00000 -0.00001 -0.00001 2.06838 R22 2.66998 -0.00017 0.00000 -0.00062 -0.00062 2.66936 R23 2.66998 -0.00017 0.00000 -0.00062 -0.00062 2.66936 R24 2.08335 0.00000 0.00000 0.00010 0.00010 2.08345 R25 2.07263 -0.00002 0.00000 0.00000 0.00000 2.07263 A1 1.99684 -0.00001 0.00000 -0.00001 -0.00001 1.99683 A2 2.12396 0.00001 0.00000 0.00005 0.00005 2.12401 A3 2.16229 0.00000 0.00000 -0.00004 -0.00004 2.16225 A4 1.85616 -0.00001 0.00000 -0.00005 -0.00005 1.85611 A5 1.96773 0.00000 0.00000 -0.00003 -0.00003 1.96770 A6 1.88609 0.00000 0.00000 -0.00003 -0.00003 1.88607 A7 1.91860 0.00000 0.00000 0.00002 0.00002 1.91862 A8 1.89983 0.00002 0.00000 0.00012 0.00012 1.89995 A9 1.93275 -0.00001 0.00000 -0.00003 -0.00003 1.93273 A10 1.85616 -0.00001 0.00000 -0.00005 -0.00005 1.85611 A11 1.96773 0.00000 0.00000 -0.00003 -0.00003 1.96770 A12 1.88609 0.00000 0.00000 -0.00003 -0.00003 1.88607 A13 1.91859 0.00000 0.00000 0.00002 0.00002 1.91862 A14 1.89983 0.00002 0.00000 0.00012 0.00012 1.89995 A15 1.93276 -0.00001 0.00000 -0.00003 -0.00003 1.93273 A16 1.99684 -0.00001 0.00000 -0.00001 -0.00001 1.99683 A17 2.16229 0.00000 0.00000 -0.00004 -0.00004 2.16225 A18 2.12396 0.00001 0.00000 0.00005 0.00005 2.12401 A19 1.90980 0.00002 0.00000 0.00050 0.00050 1.91030 A20 1.91143 0.00000 0.00000 -0.00001 -0.00001 1.91142 A21 1.98812 0.00004 0.00000 0.00013 0.00013 1.98825 A22 1.95284 0.00001 0.00000 0.00018 0.00018 1.95302 A23 1.86996 -0.00003 0.00000 -0.00064 -0.00064 1.86932 A24 1.83133 -0.00004 0.00000 -0.00019 -0.00019 1.83113 A25 1.91143 0.00000 0.00000 -0.00001 -0.00001 1.91142 A26 1.90980 0.00002 0.00000 0.00050 0.00050 1.91030 A27 1.98812 0.00004 0.00000 0.00013 0.00013 1.98825 A28 1.95284 0.00001 0.00000 0.00018 0.00018 1.95302 A29 1.83133 -0.00004 0.00000 -0.00020 -0.00020 1.83113 A30 1.86997 -0.00003 0.00000 -0.00064 -0.00064 1.86932 A31 1.90253 0.00000 0.00000 -0.00003 -0.00003 1.90250 A32 1.90216 0.00000 0.00000 -0.00008 -0.00008 1.90208 A33 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A34 1.86641 0.00000 0.00000 0.00005 0.00005 1.86646 A35 1.94453 0.00000 0.00000 0.00003 0.00003 1.94456 A36 1.93626 0.00001 0.00000 0.00003 0.00003 1.93630 A37 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A38 1.90253 0.00000 0.00000 -0.00002 -0.00002 1.90250 A39 1.90216 0.00000 0.00000 -0.00008 -0.00008 1.90208 A40 1.94453 0.00000 0.00000 0.00003 0.00003 1.94456 A41 1.93626 0.00001 0.00000 0.00003 0.00003 1.93630 A42 1.86641 0.00000 0.00000 0.00005 0.00005 1.86646 A43 1.90399 0.00001 0.00000 0.00002 0.00002 1.90401 A44 1.90399 0.00001 0.00000 0.00001 0.00001 1.90401 A45 1.89008 0.00006 0.00000 0.00019 0.00019 1.89027 A46 1.92847 -0.00003 0.00000 -0.00009 -0.00009 1.92838 A47 1.90326 0.00000 0.00000 0.00016 0.00016 1.90341 A48 1.92847 -0.00003 0.00000 -0.00010 -0.00010 1.92838 A49 1.90326 0.00000 0.00000 0.00016 0.00016 1.90341 A50 1.90989 -0.00001 0.00000 -0.00031 -0.00031 1.90958 D1 -1.02922 -0.00001 0.00000 -0.00006 -0.00006 -1.02928 D2 -3.13301 -0.00001 0.00000 -0.00003 -0.00003 -3.13305 D3 1.00823 0.00001 0.00000 0.00004 0.00004 1.00827 D4 2.12713 -0.00001 0.00000 0.00011 0.00011 2.12724 D5 0.02334 0.00000 0.00000 0.00013 0.00013 0.02348 D6 -2.11860 0.00001 0.00000 0.00021 0.00021 -2.11840 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12646 0.00001 0.00000 0.00017 0.00017 -3.12629 D9 3.12646 -0.00001 0.00000 -0.00017 -0.00017 3.12629 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17118 -0.00001 0.00000 -0.00049 -0.00049 -1.17167 D12 0.97530 0.00001 0.00000 0.00005 0.00005 0.97534 D13 3.01970 -0.00001 0.00000 -0.00012 -0.00012 3.01958 D14 0.96401 -0.00001 0.00000 -0.00055 -0.00055 0.96346 D15 3.11049 0.00001 0.00000 -0.00001 -0.00001 3.11048 D16 -1.12829 -0.00002 0.00000 -0.00018 -0.00018 -1.12847 D17 3.08377 -0.00001 0.00000 -0.00049 -0.00049 3.08327 D18 -1.05295 0.00001 0.00000 0.00005 0.00005 -1.05290 D19 0.99146 -0.00002 0.00000 -0.00012 -0.00012 0.99134 D20 -0.95632 -0.00001 0.00000 -0.00004 -0.00004 -0.95636 D21 -3.08749 0.00000 0.00000 -0.00005 -0.00005 -3.08754 D22 1.16443 0.00000 0.00000 -0.00005 -0.00005 1.16438 D23 1.05262 -0.00001 0.00000 -0.00005 -0.00005 1.05257 D24 -1.07855 -0.00001 0.00000 -0.00006 -0.00006 -1.07861 D25 -3.10981 0.00000 0.00000 -0.00007 -0.00007 -3.10988 D26 -3.11948 -0.00001 0.00000 0.00004 0.00004 -3.11944 D27 1.03254 0.00000 0.00000 0.00002 0.00002 1.03256 D28 -0.99872 0.00000 0.00000 0.00002 0.00002 -0.99870 D29 1.02922 0.00001 0.00000 0.00006 0.00006 1.02928 D30 -2.12713 0.00001 0.00000 -0.00011 -0.00011 -2.12724 D31 3.13301 0.00001 0.00000 0.00003 0.00003 3.13305 D32 -0.02334 0.00000 0.00000 -0.00013 -0.00013 -0.02348 D33 -1.00823 -0.00001 0.00000 -0.00004 -0.00004 -1.00827 D34 2.11860 -0.00001 0.00000 -0.00021 -0.00021 2.11840 D35 -0.97529 -0.00001 0.00000 -0.00006 -0.00006 -0.97534 D36 1.17118 0.00001 0.00000 0.00049 0.00049 1.17167 D37 -3.01970 0.00001 0.00000 0.00012 0.00012 -3.01958 D38 -3.11048 -0.00001 0.00000 0.00000 0.00000 -3.11048 D39 -0.96401 0.00001 0.00000 0.00055 0.00055 -0.96346 D40 1.12829 0.00002 0.00000 0.00017 0.00017 1.12847 D41 1.05295 -0.00001 0.00000 -0.00006 -0.00006 1.05290 D42 -3.08376 0.00001 0.00000 0.00049 0.00049 -3.08327 D43 -0.99146 0.00002 0.00000 0.00012 0.00012 -0.99134 D44 3.08749 0.00000 0.00000 0.00005 0.00005 3.08754 D45 -1.16443 0.00000 0.00000 0.00005 0.00005 -1.16438 D46 0.95632 0.00001 0.00000 0.00004 0.00004 0.95636 D47 1.07855 0.00001 0.00000 0.00006 0.00006 1.07861 D48 3.10981 0.00000 0.00000 0.00007 0.00007 3.10988 D49 -1.05262 0.00001 0.00000 0.00005 0.00005 -1.05257 D50 -1.03254 0.00000 0.00000 -0.00002 -0.00002 -1.03256 D51 0.99872 0.00000 0.00000 -0.00002 -0.00002 0.99870 D52 3.11948 0.00001 0.00000 -0.00004 -0.00004 3.11944 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12075 -0.00003 0.00000 -0.00074 -0.00074 -2.12149 D55 2.14068 0.00002 0.00000 0.00004 0.00004 2.14072 D56 2.12075 0.00003 0.00000 0.00075 0.00075 2.12149 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02176 0.00005 0.00000 0.00078 0.00078 -2.02097 D59 -2.14068 -0.00002 0.00000 -0.00003 -0.00003 -2.14072 D60 2.02176 -0.00005 0.00000 -0.00078 -0.00078 2.02097 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.88949 -0.00001 0.00000 0.00030 0.00030 -1.88918 D63 2.27907 -0.00003 0.00000 0.00004 0.00004 2.27911 D64 0.20077 -0.00001 0.00000 0.00023 0.00023 0.20100 D65 1.88949 0.00001 0.00000 -0.00031 -0.00031 1.88918 D66 -0.20076 0.00001 0.00000 -0.00024 -0.00024 -0.20100 D67 -2.27906 0.00003 0.00000 -0.00005 -0.00005 -2.27911 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10581 0.00000 0.00000 -0.00002 -0.00002 2.10580 D70 -2.10007 0.00000 0.00000 0.00009 0.00009 -2.09998 D71 -2.10582 0.00001 0.00000 0.00002 0.00002 -2.10580 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07730 0.00000 0.00000 0.00011 0.00011 2.07740 D74 2.10007 0.00000 0.00000 -0.00009 -0.00009 2.09998 D75 -2.07730 0.00000 0.00000 -0.00011 -0.00011 -2.07740 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.33523 0.00001 0.00000 -0.00047 -0.00047 -0.33570 D78 1.77915 0.00000 0.00000 -0.00052 -0.00052 1.77863 D79 -2.40418 -0.00003 0.00000 -0.00086 -0.00086 -2.40504 D80 0.33523 0.00000 0.00000 0.00047 0.00047 0.33570 D81 -1.77915 0.00000 0.00000 0.00052 0.00052 -1.77863 D82 2.40418 0.00003 0.00000 0.00086 0.00086 2.40504 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001008 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-3.164096D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3395 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5512 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5512 -DE/DX = 0.0001 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5548 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4278 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4278 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5544 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0949 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0945 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4129 -DE/DX = -0.0002 ! ! R23 R(20,21) 1.4129 -DE/DX = -0.0002 ! ! R24 R(21,22) 1.1025 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4103 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6938 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8901 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.3501 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.7428 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.0651 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.9274 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.8524 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.7387 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.3502 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.7428 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.0651 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.9274 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8523 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.7387 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4103 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8901 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6938 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4235 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.517 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.9109 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.8896 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.141 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9272 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.517 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.4234 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.9109 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.8895 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9273 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.1412 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.0069 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9857 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.4866 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.9374 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.4135 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9397 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.4866 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.0069 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.9857 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.4135 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9397 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.9374 -DE/DX = 0.0 ! ! A43 A(7,19,21) 109.0908 -DE/DX = 0.0 ! ! A44 A(9,20,21) 109.0909 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.2936 -DE/DX = 0.0001 ! ! A46 A(19,21,22) 110.4932 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.0485 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4933 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.0486 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.4287 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -58.97 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.5083 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7673 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.8758 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3374 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.3869 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.1331 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1331 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -67.1036 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.8803 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 173.0163 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 55.2338 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2177 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -64.6463 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 176.6867 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.3293 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 56.8066 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7932 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.9003 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.7171 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.3106 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.7964 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.1791 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7328 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.1602 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.2225 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.97 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.8758 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.5083 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3374 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7673 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.3869 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.88 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 67.1037 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -173.016 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2174 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -55.2338 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 64.6465 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.3296 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -176.6867 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -56.8064 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.9002 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.7171 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7933 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.7964 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.179 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.3106 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.1602 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.2224 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7328 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0002 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.51 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 122.6518 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.5099 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0001 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -115.8382 -DE/DX = 0.0001 ! ! D59 D(19,7,9,3) -122.6522 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 115.8381 -DE/DX = -0.0001 ! ! D61 D(19,7,9,20) -0.0002 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -108.2596 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) 130.581 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 11.5032 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) 108.2599 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -11.5029 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) -130.5807 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0001 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.6543 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.3253 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.6544 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 119.0204 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.3252 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -119.0205 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -19.2073 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 101.9377 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -137.7492 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 19.2072 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -101.9378 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 46 minutes 29.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 18:06:53 2018.