Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8572. 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 01-Dec-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\ex2_exo_pdt_blyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine gfprint pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=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 2.02142 0.67103 -0.65888 C 2.02142 -0.67103 -0.65888 C 0.793 -1.30241 -0.02967 C 0.69357 -0.77208 1.42423 C 0.69358 0.77208 1.42423 C 0.793 1.30241 -0.02967 H 0.81834 -2.40918 -0.04082 H 2.80196 -1.30827 -1.0425 H 2.80196 1.30827 -1.0425 H -0.22511 -1.16683 1.89406 H 1.54025 -1.15929 2.01679 H -0.2251 1.16684 1.89406 H 1.54027 1.15928 2.01679 H 0.81835 2.40918 -0.04082 C -0.4177 -0.77873 -0.85086 C -0.4177 0.77873 -0.85086 C -2.29469 0. 0.33649 H -0.45593 -1.23105 -1.86021 H -0.45593 1.23105 -1.86021 H -2.1191 0. 1.4215 H -3.3497 0. 0.02718 O -1.67535 -1.15778 -0.25126 O -1.67535 1.15778 -0.25125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3421 estimate D2E/DX2 ! ! R2 R(1,6) 1.5178 estimate D2E/DX2 ! ! R3 R(1,9) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5178 estimate D2E/DX2 ! ! R5 R(2,8) 1.0782 estimate D2E/DX2 ! ! R6 R(3,4) 1.5508 estimate D2E/DX2 ! ! R7 R(3,7) 1.1071 estimate D2E/DX2 ! ! R8 R(3,15) 1.5538 estimate D2E/DX2 ! ! R9 R(4,5) 1.5442 estimate D2E/DX2 ! ! R10 R(4,10) 1.1048 estimate D2E/DX2 ! ! R11 R(4,11) 1.1036 estimate D2E/DX2 ! ! R12 R(5,6) 1.5508 estimate D2E/DX2 ! ! R13 R(5,12) 1.1048 estimate D2E/DX2 ! ! R14 R(5,13) 1.1036 estimate D2E/DX2 ! ! R15 R(6,14) 1.1071 estimate D2E/DX2 ! ! R16 R(6,16) 1.5538 estimate D2E/DX2 ! ! R17 R(15,16) 1.5575 estimate D2E/DX2 ! ! R18 R(15,18) 1.1067 estimate D2E/DX2 ! ! R19 R(15,22) 1.4439 estimate D2E/DX2 ! ! R20 R(16,19) 1.1067 estimate D2E/DX2 ! ! R21 R(16,23) 1.4439 estimate D2E/DX2 ! ! R22 R(17,20) 1.0991 estimate D2E/DX2 ! ! R23 R(17,21) 1.0994 estimate D2E/DX2 ! ! R24 R(17,22) 1.4386 estimate D2E/DX2 ! ! R25 R(17,23) 1.4386 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.582 estimate D2E/DX2 ! ! A2 A(2,1,9) 126.2305 estimate D2E/DX2 ! ! A3 A(6,1,9) 119.181 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.582 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.2305 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.1809 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.3554 estimate D2E/DX2 ! ! A8 A(2,3,7) 113.1512 estimate D2E/DX2 ! ! A9 A(2,3,15) 105.7444 estimate D2E/DX2 ! ! A10 A(4,3,7) 110.657 estimate D2E/DX2 ! ! A11 A(4,3,15) 109.285 estimate D2E/DX2 ! ! A12 A(7,3,15) 110.4527 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.997 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.2576 estimate D2E/DX2 ! ! A15 A(3,4,11) 109.5249 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.9356 estimate D2E/DX2 ! ! A17 A(5,4,11) 110.5398 estimate D2E/DX2 ! ! A18 A(10,4,11) 106.5145 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.9971 estimate D2E/DX2 ! ! A20 A(4,5,12) 110.9356 estimate D2E/DX2 ! ! A21 A(4,5,13) 110.5397 estimate D2E/DX2 ! ! A22 A(6,5,12) 109.2577 estimate D2E/DX2 ! ! A23 A(6,5,13) 109.5248 estimate D2E/DX2 ! ! A24 A(12,5,13) 106.5145 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.3553 estimate D2E/DX2 ! ! A26 A(1,6,14) 113.1512 estimate D2E/DX2 ! ! A27 A(1,6,16) 105.7444 estimate D2E/DX2 ! ! A28 A(5,6,14) 110.657 estimate D2E/DX2 ! ! A29 A(5,6,16) 109.285 estimate D2E/DX2 ! ! A30 A(14,6,16) 110.4527 estimate D2E/DX2 ! ! A31 A(3,15,16) 109.6955 estimate D2E/DX2 ! ! A32 A(3,15,18) 111.7876 estimate D2E/DX2 ! ! A33 A(3,15,22) 111.7605 estimate D2E/DX2 ! ! A34 A(16,15,18) 114.1228 estimate D2E/DX2 ! ! A35 A(16,15,22) 105.2191 estimate D2E/DX2 ! ! A36 A(18,15,22) 103.9668 estimate D2E/DX2 ! ! A37 A(6,16,15) 109.6955 estimate D2E/DX2 ! ! A38 A(6,16,19) 111.7875 estimate D2E/DX2 ! ! A39 A(6,16,23) 111.7605 estimate D2E/DX2 ! ! A40 A(15,16,19) 114.1227 estimate D2E/DX2 ! ! A41 A(15,16,23) 105.2192 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.9668 estimate D2E/DX2 ! ! A43 A(20,17,21) 115.5324 estimate D2E/DX2 ! ! A44 A(20,17,22) 109.5445 estimate D2E/DX2 ! ! A45 A(20,17,23) 109.5445 estimate D2E/DX2 ! ! A46 A(21,17,22) 107.3488 estimate D2E/DX2 ! ! A47 A(21,17,23) 107.3489 estimate D2E/DX2 ! ! A48 A(22,17,23) 107.185 estimate D2E/DX2 ! ! A49 A(15,22,17) 109.4736 estimate D2E/DX2 ! ! A50 A(16,23,17) 109.4736 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.0514 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 179.0514 estimate D2E/DX2 ! ! D4 D(9,1,2,8) -0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 57.5232 estimate D2E/DX2 ! ! D6 D(2,1,6,14) 179.908 estimate D2E/DX2 ! ! D7 D(2,1,6,16) -59.0677 estimate D2E/DX2 ! ! D8 D(9,1,6,5) -121.6003 estimate D2E/DX2 ! ! D9 D(9,1,6,14) 0.7844 estimate D2E/DX2 ! ! D10 D(9,1,6,16) 121.8087 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -57.5232 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -179.9081 estimate D2E/DX2 ! ! D13 D(1,2,3,15) 59.0676 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 121.6005 estimate D2E/DX2 ! ! D15 D(8,2,3,7) -0.7844 estimate D2E/DX2 ! ! D16 D(8,2,3,15) -121.8087 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 54.7228 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 176.7227 estimate D2E/DX2 ! ! D19 D(2,3,4,11) -66.9585 estimate D2E/DX2 ! ! D20 D(7,3,4,5) 178.6431 estimate D2E/DX2 ! ! D21 D(7,3,4,10) -59.357 estimate D2E/DX2 ! ! D22 D(7,3,4,11) 56.9618 estimate D2E/DX2 ! ! D23 D(15,3,4,5) -59.5161 estimate D2E/DX2 ! ! D24 D(15,3,4,10) 62.4838 estimate D2E/DX2 ! ! D25 D(15,3,4,11) 178.8026 estimate D2E/DX2 ! ! D26 D(2,3,15,16) -55.9452 estimate D2E/DX2 ! ! D27 D(2,3,15,18) 71.6853 estimate D2E/DX2 ! ! D28 D(2,3,15,22) -172.2474 estimate D2E/DX2 ! ! D29 D(4,3,15,16) 59.3318 estimate D2E/DX2 ! ! D30 D(4,3,15,18) -173.0377 estimate D2E/DX2 ! ! D31 D(4,3,15,22) -56.9704 estimate D2E/DX2 ! ! D32 D(7,3,15,16) -178.7044 estimate D2E/DX2 ! ! D33 D(7,3,15,18) -51.0739 estimate D2E/DX2 ! ! D34 D(7,3,15,22) 64.9934 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.0002 estimate D2E/DX2 ! ! D36 D(3,4,5,12) 120.9984 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -121.0742 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -120.9978 estimate D2E/DX2 ! ! D39 D(10,4,5,12) 0.0004 estimate D2E/DX2 ! ! D40 D(10,4,5,13) 117.9278 estimate D2E/DX2 ! ! D41 D(11,4,5,6) 121.0748 estimate D2E/DX2 ! ! D42 D(11,4,5,12) -117.9271 estimate D2E/DX2 ! ! D43 D(11,4,5,13) 0.0004 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -54.7231 estimate D2E/DX2 ! ! D45 D(4,5,6,14) -178.6434 estimate D2E/DX2 ! ! D46 D(4,5,6,16) 59.5158 estimate D2E/DX2 ! ! D47 D(12,5,6,1) -176.7231 estimate D2E/DX2 ! ! D48 D(12,5,6,14) 59.3566 estimate D2E/DX2 ! ! D49 D(12,5,6,16) -62.4842 estimate D2E/DX2 ! ! D50 D(13,5,6,1) 66.9581 estimate D2E/DX2 ! ! D51 D(13,5,6,14) -56.9622 estimate D2E/DX2 ! ! D52 D(13,5,6,16) -178.803 estimate D2E/DX2 ! ! D53 D(1,6,16,15) 55.9452 estimate D2E/DX2 ! ! D54 D(1,6,16,19) -71.6852 estimate D2E/DX2 ! ! D55 D(1,6,16,23) 172.2474 estimate D2E/DX2 ! ! D56 D(5,6,16,15) -59.3318 estimate D2E/DX2 ! ! D57 D(5,6,16,19) 173.0378 estimate D2E/DX2 ! ! D58 D(5,6,16,23) 56.9705 estimate D2E/DX2 ! ! D59 D(14,6,16,15) 178.7044 estimate D2E/DX2 ! ! D60 D(14,6,16,19) 51.074 estimate D2E/DX2 ! ! D61 D(14,6,16,23) -64.9933 estimate D2E/DX2 ! ! D62 D(3,15,16,6) 0.0001 estimate D2E/DX2 ! ! D63 D(3,15,16,19) 126.3166 estimate D2E/DX2 ! ! D64 D(3,15,16,23) -120.3619 estimate D2E/DX2 ! ! D65 D(18,15,16,6) -126.3165 estimate D2E/DX2 ! ! D66 D(18,15,16,19) -0.0001 estimate D2E/DX2 ! ! D67 D(18,15,16,23) 113.3215 estimate D2E/DX2 ! ! D68 D(22,15,16,6) 120.362 estimate D2E/DX2 ! ! D69 D(22,15,16,19) -113.3216 estimate D2E/DX2 ! ! D70 D(22,15,16,23) 0.0 estimate D2E/DX2 ! ! D71 D(3,15,22,17) 107.7663 estimate D2E/DX2 ! ! D72 D(16,15,22,17) -11.2242 estimate D2E/DX2 ! ! D73 D(18,15,22,17) -131.4967 estimate D2E/DX2 ! ! D74 D(6,16,23,17) -107.7664 estimate D2E/DX2 ! ! D75 D(15,16,23,17) 11.2242 estimate D2E/DX2 ! ! D76 D(19,16,23,17) 131.4966 estimate D2E/DX2 ! ! D77 D(20,17,22,15) -100.3264 estimate D2E/DX2 ! ! D78 D(21,17,22,15) 133.5114 estimate D2E/DX2 ! ! D79 D(23,17,22,15) 18.4484 estimate D2E/DX2 ! ! D80 D(20,17,23,16) 100.3264 estimate D2E/DX2 ! ! D81 D(21,17,23,16) -133.5114 estimate D2E/DX2 ! ! D82 D(22,17,23,16) -18.4484 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021422 0.671029 -0.658883 2 6 0 2.021422 -0.671030 -0.658882 3 6 0 0.792996 -1.302407 -0.029671 4 6 0 0.693572 -0.772079 1.424231 5 6 0 0.693576 0.772078 1.424231 6 6 0 0.792997 1.302406 -0.029671 7 1 0 0.818344 -2.409181 -0.040819 8 1 0 2.801956 -1.308274 -1.042502 9 1 0 2.801957 1.308272 -1.042503 10 1 0 -0.225105 -1.166834 1.894056 11 1 0 1.540254 -1.159287 2.016791 12 1 0 -0.225096 1.166838 1.894062 13 1 0 1.540265 1.159281 2.016786 14 1 0 0.818345 2.409181 -0.040818 15 6 0 -0.417704 -0.778734 -0.850856 16 6 0 -0.417704 0.778734 -0.850855 17 6 0 -2.294685 0.000001 0.336485 18 1 0 -0.455926 -1.231045 -1.860212 19 1 0 -0.455925 1.231045 -1.860212 20 1 0 -2.119102 0.000000 1.421502 21 1 0 -3.349698 0.000001 0.027175 22 8 0 -1.675352 -1.157777 -0.251255 23 8 0 -1.675351 1.157778 -0.251254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342059 0.000000 3 C 2.408192 1.517753 0.000000 4 C 2.860963 2.472399 1.550795 0.000000 5 C 2.472398 2.860961 2.535193 1.544157 0.000000 6 C 1.517752 2.408191 2.604813 2.535193 1.550794 7 H 3.364089 2.202400 1.107120 2.200464 3.504618 8 H 2.161952 1.078183 2.249840 3.289006 3.854595 9 H 1.078183 2.161952 3.446360 3.854598 3.289005 10 H 3.865504 3.436597 2.180742 1.104778 2.196381 11 H 3.277318 2.762090 2.183320 1.103598 2.190471 12 H 3.436597 3.865504 3.291570 2.196381 1.104778 13 H 2.762084 3.277308 3.287294 2.190471 1.103599 14 H 2.202401 3.364089 3.711691 3.504619 2.200464 15 C 2.843941 2.449039 1.553825 2.531995 2.969172 16 C 2.449038 2.843942 2.543872 2.969170 2.531996 17 C 4.479935 4.479935 3.371070 3.272458 3.272461 18 H 3.346391 2.809638 2.217156 3.509923 4.015149 19 H 2.809637 3.346391 3.365867 4.015148 3.509924 20 H 4.682117 4.682117 3.504637 2.916719 2.916722 21 H 5.456179 5.456179 4.342973 4.346942 4.346945 22 O 4.144494 3.750896 2.482491 2.927083 3.484740 23 O 3.750895 4.144494 3.492040 3.484737 2.927086 6 7 8 9 10 6 C 0.000000 7 H 3.711690 0.000000 8 H 3.446359 2.479936 0.000000 9 H 2.249841 4.330999 2.616546 0.000000 10 H 3.291565 2.525065 4.219772 4.890054 0.000000 11 H 3.287299 2.513394 3.312607 4.127956 1.769636 12 H 2.180743 4.197671 4.890054 4.219771 2.333672 13 H 2.183319 4.181965 4.127946 3.312599 2.922739 14 H 1.107121 4.818362 4.330999 2.479938 4.197667 15 C 2.543872 2.200530 3.268540 3.841684 2.778895 16 C 1.553825 3.513798 3.841685 3.268540 3.369995 17 C 3.371069 3.954424 5.439572 5.439572 2.840896 18 H 3.365867 2.514351 3.359823 4.210770 3.761905 19 H 2.217156 4.264411 4.210769 3.359822 4.460676 20 H 3.504638 4.070765 5.656828 5.656829 2.274211 21 H 4.342973 4.814702 6.379549 6.379549 3.822281 22 O 3.492040 2.798002 4.549177 5.172404 2.589528 23 O 2.482490 4.357292 5.172404 4.549177 3.479855 11 12 13 14 15 11 H 0.000000 12 H 2.922735 0.000000 13 H 2.318568 1.769638 0.000000 14 H 4.181970 2.525064 2.513395 0.000000 15 C 3.493110 3.370003 3.976546 3.513799 0.000000 16 C 3.976546 2.778901 3.493111 2.200531 1.557468 17 C 4.344437 2.840907 4.344443 3.954423 2.353564 18 H 4.361311 4.460684 4.972881 4.264412 1.106727 19 H 4.972883 3.761911 4.361312 2.514351 2.249327 20 H 3.884482 2.274221 3.884490 4.070765 2.943602 21 H 5.405012 3.822292 5.405018 4.814702 3.158157 22 O 3.934991 3.479865 4.566504 4.357292 1.443909 23 O 4.566501 2.589537 3.934996 2.798002 2.385640 16 17 18 19 20 16 C 0.000000 17 C 2.353563 0.000000 18 H 2.249327 3.118010 0.000000 19 H 1.106728 3.118010 2.462090 0.000000 20 H 2.943601 1.099132 3.879597 3.879597 0.000000 21 H 3.158156 1.099420 3.667645 3.667645 1.859708 22 O 2.385639 1.438562 2.020176 3.127653 2.082181 23 O 1.443908 1.438562 3.127654 2.020177 2.082181 21 22 23 21 H 0.000000 22 O 2.054606 0.000000 23 O 2.054607 2.315555 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 -2.021422 -0.671029 -0.658883 2 6 0 -2.021422 0.671030 -0.658882 3 6 0 -0.792996 1.302407 -0.029671 4 6 0 -0.693572 0.772079 1.424231 5 6 0 -0.693576 -0.772078 1.424231 6 6 0 -0.792997 -1.302406 -0.029671 7 1 0 -0.818344 2.409181 -0.040819 8 1 0 -2.801956 1.308274 -1.042502 9 1 0 -2.801957 -1.308272 -1.042503 10 1 0 0.225105 1.166834 1.894056 11 1 0 -1.540254 1.159287 2.016791 12 1 0 0.225096 -1.166838 1.894062 13 1 0 -1.540265 -1.159281 2.016786 14 1 0 -0.818345 -2.409181 -0.040818 15 6 0 0.417704 0.778734 -0.850856 16 6 0 0.417704 -0.778734 -0.850855 17 6 0 2.294685 -0.000001 0.336485 18 1 0 0.455926 1.231045 -1.860212 19 1 0 0.455925 -1.231045 -1.860212 20 1 0 2.119102 0.000000 1.421502 21 1 0 3.349698 -0.000001 0.027175 22 8 0 1.675352 1.157777 -0.251255 23 8 0 1.675351 -1.157778 -0.251254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948906 1.1848355 1.0821039 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.819934000760 -1.268061341230 -1.245108607978 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 -3.819934000760 -1.268061341230 -1.245108607978 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 -3.819934000760 -1.268061341230 -1.245108607978 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.819934000760 -1.268061341230 -1.245108607978 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.819934095493 1.268062622944 -1.245106718251 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.819934095493 1.268062622944 -1.245106718251 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.819934095493 1.268062622944 -1.245106718251 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.819934095493 1.268062622944 -1.245106718251 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.498545425544 2.461192326259 -0.056070248452 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 -1.498545425544 2.461192326259 -0.056070248452 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 -1.498545425544 2.461192326259 -0.056070248452 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.498545425544 2.461192326259 -0.056070248452 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.310661257074 1.459017652676 2.691406355602 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.310661257074 1.459017652676 2.691406355602 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.310661257074 1.459017652676 2.691406355602 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.310661257074 1.459017652676 2.691406355602 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.310668706979 -1.459016183502 2.691406355602 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 C5 Shell 18 SP 3 bf 62 - 65 -1.310668706979 -1.459016183502 2.691406355602 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 C5 Shell 19 SP 1 bf 66 - 69 -1.310668706979 -1.459016183502 2.691406355602 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.310668706979 -1.459016183502 2.691406355602 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.498547131402 -2.461190871121 -0.056070248452 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 C6 Shell 22 SP 3 bf 77 - 80 -1.498547131402 -2.461190871121 -0.056070248452 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 C6 Shell 23 SP 1 bf 81 - 84 -1.498547131402 -2.461190871121 -0.056070248452 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.498547131402 -2.461190871121 -0.056070248452 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.546446281686 4.552692075468 -0.077136915382 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.546446281686 4.552692075468 -0.077136915382 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 -1.546446281686 4.552692075468 -0.077136915382 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 -5.294929637881 2.472279207672 -1.970043457349 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 -5.294929637881 2.472279207672 -1.970043457349 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 -5.294929637881 2.472279207672 -1.970043457349 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 -5.294931342910 -2.472276146425 -1.970045347075 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 -5.294931342910 -2.472276146425 -1.970045347075 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 -5.294931342910 -2.472276146425 -1.970045347075 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 0.425386649642 2.204996557111 3.579246935985 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 0.425386649642 2.204996557111 3.579246935985 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 0.425386649642 2.204996557111 3.579246935985 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 -2.910658386050 2.190734669373 3.811182472905 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 -2.910658386050 2.190734669373 3.811182472905 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 -2.910658386050 2.190734669373 3.811182472905 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 0.425369806837 -2.205004406873 3.579258274342 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 0.425369806837 -2.205004406873 3.579258274342 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 0.425369806837 -2.205004406873 3.579258274342 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 -2.910679009374 -2.190723871100 3.811173024274 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 -2.910679009374 -2.190723871100 3.811173024274 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 -2.910679009374 -2.190723871100 3.811173024274 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -1.546447831293 -4.552692513635 -0.077135025656 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -1.546447831293 -4.552692513635 -0.077135025656 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -1.546447831293 -4.552692513635 -0.077135025656 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 0.789346040505 1.471593858533 -1.607885002886 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 132 - 135 0.789346040505 1.471593858533 -1.607885002886 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 136 - 139 0.789346040505 1.471593858533 -1.607885002886 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 0.789346040505 1.471593858533 -1.607885002886 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 0.789346150444 -1.471594122200 -1.607883113160 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 54 SP 3 bf 147 - 150 0.789346150444 -1.471594122200 -1.607883113160 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 55 SP 1 bf 151 - 154 0.789346150444 -1.471594122200 -1.607883113160 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 0.789346150444 -1.471594122200 -1.607883113160 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 4.336326142104 -0.000001889067 0.635864313461 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 C17 Shell 58 SP 3 bf 162 - 165 4.336326142104 -0.000001889067 0.635864313461 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 C17 Shell 59 SP 1 bf 166 - 169 4.336326142104 -0.000001889067 0.635864313461 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 4.336326142104 -0.000001889067 0.635864313461 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 176 - 176 0.861575120829 2.326337778123 -3.515291413471 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 62 S 1 bf 177 - 177 0.861575120829 2.326337778123 -3.515291413471 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 63 P 1 bf 178 - 180 0.861575120829 2.326337778123 -3.515291413471 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 64 S 3 bf 181 - 181 0.861573404897 -2.326338036393 -3.515291413471 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 65 S 1 bf 182 - 182 0.861573404897 -2.326338036393 -3.515291413471 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 66 P 1 bf 183 - 185 0.861573404897 -2.326338036393 -3.515291413471 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 67 S 3 bf 186 - 186 4.004522358514 0.000000000000 2.686249292986 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 68 S 1 bf 187 - 187 4.004522358514 0.000000000000 2.686249292986 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 69 P 1 bf 188 - 190 4.004522358514 0.000000000000 2.686249292986 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 70 S 3 bf 191 - 191 6.330011778739 -0.000001814596 0.051353123298 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 71 S 1 bf 192 - 192 6.330011778739 -0.000001814596 0.051353123298 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 72 P 1 bf 193 - 195 6.330011778739 -0.000001814596 0.051353123298 0.1100000000D+01 0.1000000000D+01 Atom O22 Shell 73 S 6 bf 196 - 196 3.165956305321 2.187881409896 -0.474803323882 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 O22 Shell 74 SP 3 bf 197 - 200 3.165956305321 2.187881409896 -0.474803323882 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 O22 Shell 75 SP 1 bf 201 - 204 3.165956305321 2.187881409896 -0.474803323882 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 76 D 1 bf 205 - 210 3.165956305321 2.187881409896 -0.474803323882 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 77 S 6 bf 211 - 211 3.165954579045 -2.187883385738 -0.474801434156 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 O23 Shell 78 SP 3 bf 212 - 215 3.165954579045 -2.187883385738 -0.474801434156 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 O23 Shell 79 SP 1 bf 216 - 219 3.165954579045 -2.187883385738 -0.474801434156 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 80 D 1 bf 220 - 225 3.165954579045 -2.187883385738 -0.474801434156 0.8000000000D+00 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1255937842 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= 225 RedAO= T EigKep= 6.75D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329173426. 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) = -500.596905038 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14810 -19.14809 -10.27809 -10.24112 -10.24094 Alpha occ. eigenvalues -- -10.19427 -10.19424 -10.18580 -10.18497 -10.18431 Alpha occ. eigenvalues -- -10.18411 -1.06670 -0.98030 -0.86183 -0.74924 Alpha occ. eigenvalues -- -0.74823 -0.74045 -0.63792 -0.61409 -0.59064 Alpha occ. eigenvalues -- -0.58645 -0.52455 -0.50749 -0.49447 -0.47904 Alpha occ. eigenvalues -- -0.44767 -0.43035 -0.42867 -0.40619 -0.40309 Alpha occ. eigenvalues -- -0.39675 -0.38463 -0.37274 -0.35286 -0.32928 Alpha occ. eigenvalues -- -0.32185 -0.30229 -0.30172 -0.26099 -0.25995 Alpha occ. eigenvalues -- -0.23721 Alpha virt. eigenvalues -- 0.01085 0.07711 0.09575 0.10947 0.12201 Alpha virt. eigenvalues -- 0.13027 0.13800 0.14127 0.15482 0.17043 Alpha virt. eigenvalues -- 0.17075 0.17128 0.19742 0.20066 0.20947 Alpha virt. eigenvalues -- 0.21189 0.22389 0.22542 0.24065 0.24322 Alpha virt. eigenvalues -- 0.25185 0.27801 0.31281 0.34289 0.39375 Alpha virt. eigenvalues -- 0.41999 0.48164 0.49688 0.50896 0.52765 Alpha virt. eigenvalues -- 0.54662 0.55016 0.56057 0.59176 0.59550 Alpha virt. eigenvalues -- 0.59913 0.61862 0.63612 0.63780 0.65570 Alpha virt. eigenvalues -- 0.67063 0.67485 0.70402 0.70734 0.76114 Alpha virt. eigenvalues -- 0.78267 0.79389 0.79579 0.81253 0.81331 Alpha virt. eigenvalues -- 0.82134 0.83042 0.83465 0.84296 0.84308 Alpha virt. eigenvalues -- 0.86545 0.87992 0.89720 0.90149 0.91596 Alpha virt. eigenvalues -- 0.91612 0.92424 0.94615 1.01747 1.02613 Alpha virt. eigenvalues -- 1.06579 1.08104 1.09366 1.13783 1.14245 Alpha virt. eigenvalues -- 1.18343 1.21381 1.23766 1.28720 1.29203 Alpha virt. eigenvalues -- 1.34973 1.37420 1.42500 1.43363 1.50372 Alpha virt. eigenvalues -- 1.52187 1.53330 1.57023 1.57622 1.62478 Alpha virt. eigenvalues -- 1.65385 1.67193 1.69504 1.70839 1.71049 Alpha virt. eigenvalues -- 1.73465 1.76514 1.78890 1.79513 1.83963 Alpha virt. eigenvalues -- 1.86555 1.87916 1.89245 1.92582 1.93326 Alpha virt. eigenvalues -- 1.94253 1.94520 1.95823 1.96950 1.98113 Alpha virt. eigenvalues -- 1.99841 2.00049 2.00807 2.02937 2.03232 Alpha virt. eigenvalues -- 2.08130 2.10421 2.11596 2.13056 2.14239 Alpha virt. eigenvalues -- 2.20445 2.23175 2.24786 2.27915 2.29230 Alpha virt. eigenvalues -- 2.29349 2.32085 2.34879 2.35462 2.38415 Alpha virt. eigenvalues -- 2.39880 2.40446 2.44503 2.44806 2.47021 Alpha virt. eigenvalues -- 2.48805 2.49144 2.52355 2.53782 2.55727 Alpha virt. eigenvalues -- 2.56492 2.59017 2.59593 2.59976 2.62576 Alpha virt. eigenvalues -- 2.63335 2.68500 2.69445 2.70599 2.74619 Alpha virt. eigenvalues -- 2.75156 2.76284 2.76475 2.80730 2.81795 Alpha virt. eigenvalues -- 2.82037 2.83735 2.86511 2.89672 2.90844 Alpha virt. eigenvalues -- 2.93289 2.95686 2.98652 3.01107 3.14200 Alpha virt. eigenvalues -- 3.18053 3.24324 3.27481 3.29022 3.32912 Alpha virt. eigenvalues -- 3.33536 3.38928 3.39168 3.41036 3.43683 Alpha virt. eigenvalues -- 3.43826 3.54862 3.70298 4.04484 4.26751 Alpha virt. eigenvalues -- 4.31616 4.39925 4.41483 4.58540 4.64809 Alpha virt. eigenvalues -- 4.69134 4.75871 4.84925 5.19689 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14810 -19.14809 -10.27809 -10.24112 -10.24094 1 1 C 1S 0.00002 0.00002 -0.00002 -0.00009 0.00008 2 2S 0.00011 0.00009 -0.00008 -0.00022 0.00020 3 2PX 0.00003 0.00001 -0.00001 -0.00006 0.00008 4 2PY -0.00001 0.00001 -0.00005 -0.00001 -0.00005 5 2PZ 0.00000 -0.00001 0.00002 -0.00001 0.00011 6 3S -0.00103 -0.00049 0.00014 0.00061 0.00041 7 3PX -0.00062 -0.00024 0.00032 0.00024 -0.00009 8 3PY -0.00024 0.00010 0.00030 -0.00012 0.00081 9 3PZ -0.00020 -0.00005 0.00013 0.00007 -0.00003 10 4XX 0.00001 0.00001 0.00000 -0.00001 0.00000 11 4YY 0.00003 0.00002 -0.00002 -0.00006 0.00014 12 4ZZ 0.00005 0.00005 -0.00003 -0.00012 0.00012 13 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00003 14 4XZ -0.00001 0.00000 0.00002 -0.00005 0.00008 15 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00004 16 2 C 1S -0.00002 0.00002 -0.00002 -0.00009 -0.00008 17 2S -0.00011 0.00009 -0.00008 -0.00022 -0.00020 18 2PX -0.00003 0.00001 -0.00001 -0.00006 -0.00008 19 2PY -0.00001 -0.00001 0.00005 0.00001 -0.00005 20 2PZ -0.00001 -0.00001 0.00002 -0.00001 -0.00011 21 3S 0.00101 -0.00054 0.00014 0.00061 -0.00041 22 3PX 0.00060 -0.00027 0.00032 0.00024 0.00009 23 3PY -0.00024 -0.00009 -0.00030 0.00012 0.00081 24 3PZ 0.00019 -0.00005 0.00013 0.00007 0.00003 25 4XX -0.00001 0.00001 0.00000 -0.00001 0.00000 26 4YY -0.00003 0.00002 -0.00002 -0.00006 -0.00014 27 4ZZ -0.00005 0.00005 -0.00003 -0.00012 -0.00012 28 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00003 29 4XZ 0.00001 0.00000 0.00002 -0.00005 -0.00008 30 4YZ 0.00001 0.00000 0.00000 0.00006 0.00004 31 3 C 1S -0.00001 0.00001 0.00006 0.00128 0.00122 32 2S -0.00003 0.00004 0.00023 -0.00023 -0.00061 33 2PX -0.00003 0.00005 0.00000 -0.00007 0.00025 34 2PY 0.00001 0.00000 -0.00003 0.00005 0.00005 35 2PZ -0.00001 0.00001 0.00002 -0.00001 -0.00027 36 3S -0.00047 0.00015 -0.00146 0.00341 0.00729 37 3PX 0.00024 -0.00034 -0.00039 0.00187 0.00275 38 3PY 0.00018 -0.00005 0.00085 -0.00072 -0.00260 39 3PZ -0.00001 -0.00029 -0.00066 -0.00046 -0.00009 40 4XX -0.00002 -0.00001 0.00003 -0.00023 -0.00013 41 4YY -0.00003 0.00002 0.00005 -0.00016 -0.00026 42 4ZZ -0.00001 0.00001 0.00005 -0.00024 -0.00027 43 4XY -0.00001 0.00002 0.00003 -0.00001 -0.00005 44 4XZ -0.00002 0.00000 -0.00004 0.00005 0.00006 45 4YZ 0.00001 0.00000 0.00002 -0.00003 -0.00001 46 4 C 1S -0.00001 -0.00001 -0.00007 -0.00010 -0.00018 47 2S -0.00001 -0.00007 -0.00014 -0.00020 -0.00047 48 2PX -0.00005 0.00001 -0.00010 -0.00010 -0.00013 49 2PY 0.00000 0.00003 0.00005 0.00004 -0.00006 50 2PZ 0.00003 -0.00002 -0.00001 0.00015 0.00027 51 3S 0.00018 0.00040 0.00115 -0.00003 0.00078 52 3PX 0.00018 0.00010 0.00039 0.00060 0.00170 53 3PY -0.00015 0.00004 0.00011 -0.00020 -0.00120 54 3PZ -0.00028 -0.00005 -0.00060 -0.00022 -0.00033 55 4XX -0.00006 -0.00001 -0.00011 -0.00007 -0.00014 56 4YY -0.00002 -0.00001 -0.00008 -0.00011 -0.00016 57 4ZZ -0.00002 -0.00002 -0.00002 -0.00008 -0.00019 58 4XY -0.00001 0.00001 0.00005 0.00000 -0.00007 59 4XZ 0.00003 -0.00002 0.00004 -0.00004 -0.00005 60 4YZ 0.00000 0.00000 -0.00003 -0.00003 0.00006 61 5 C 1S 0.00001 -0.00001 -0.00007 -0.00010 0.00018 62 2S 0.00001 -0.00007 -0.00014 -0.00020 0.00047 63 2PX 0.00005 0.00001 -0.00010 -0.00010 0.00013 64 2PY -0.00001 -0.00003 -0.00005 -0.00004 -0.00006 65 2PZ -0.00003 -0.00001 -0.00001 0.00015 -0.00027 66 3S -0.00017 0.00040 0.00115 -0.00003 -0.00078 67 3PX -0.00018 0.00011 0.00039 0.00060 -0.00170 68 3PY -0.00015 -0.00003 -0.00011 0.00020 -0.00120 69 3PZ 0.00028 -0.00007 -0.00060 -0.00022 0.00033 70 4XX 0.00006 -0.00001 -0.00011 -0.00007 0.00014 71 4YY 0.00002 -0.00001 -0.00008 -0.00011 0.00016 72 4ZZ 0.00002 -0.00002 -0.00002 -0.00008 0.00019 73 4XY -0.00001 -0.00001 -0.00005 0.00000 -0.00007 74 4XZ -0.00003 -0.00002 0.00004 -0.00004 0.00005 75 4YZ 0.00000 0.00000 0.00003 0.00003 0.00006 76 6 C 1S 0.00001 0.00001 0.00006 0.00128 -0.00122 77 2S 0.00003 0.00004 0.00023 -0.00024 0.00061 78 2PX 0.00004 0.00005 0.00000 -0.00007 -0.00025 79 2PY 0.00001 0.00000 0.00003 -0.00005 0.00005 80 2PZ 0.00001 0.00001 0.00002 -0.00001 0.00027 81 3S 0.00047 0.00013 -0.00146 0.00341 -0.00728 82 3PX -0.00026 -0.00033 -0.00039 0.00187 -0.00275 83 3PY 0.00019 0.00004 -0.00085 0.00072 -0.00260 84 3PZ 0.00000 -0.00029 -0.00066 -0.00046 0.00009 85 4XX 0.00002 -0.00001 0.00003 -0.00023 0.00013 86 4YY 0.00004 0.00002 0.00005 -0.00016 0.00026 87 4ZZ 0.00001 0.00001 0.00005 -0.00024 0.00027 88 4XY -0.00001 -0.00002 -0.00003 0.00001 -0.00005 89 4XZ 0.00002 0.00000 -0.00004 0.00005 -0.00006 90 4YZ 0.00001 0.00000 -0.00002 0.00003 -0.00001 91 7 H 1S -0.00001 0.00001 0.00000 -0.00013 -0.00008 92 2S -0.00002 0.00001 -0.00026 0.00019 0.00030 93 3PX -0.00003 0.00004 0.00002 -0.00002 -0.00008 94 3PY -0.00001 0.00001 0.00001 -0.00004 -0.00003 95 3PZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 96 8 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 97 2S 0.00017 -0.00004 0.00018 0.00000 -0.00010 98 3PX -0.00001 0.00000 -0.00001 0.00002 0.00001 99 3PY -0.00001 0.00002 0.00000 -0.00002 -0.00003 100 3PZ 0.00001 0.00000 0.00000 0.00001 0.00000 101 9 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 102 2S -0.00017 -0.00003 0.00018 0.00000 0.00010 103 3PX 0.00001 0.00000 -0.00001 0.00002 -0.00001 104 3PY -0.00001 -0.00001 0.00000 0.00002 -0.00003 105 3PZ -0.00001 0.00000 0.00000 0.00001 0.00000 106 10 H 1S -0.00007 0.00002 -0.00010 -0.00002 -0.00018 107 2S 0.00012 -0.00019 -0.00021 -0.00041 -0.00049 108 3PX -0.00003 0.00001 -0.00001 -0.00003 -0.00005 109 3PY 0.00000 0.00001 0.00002 0.00003 0.00002 110 3PZ 0.00000 0.00001 0.00000 0.00007 0.00006 111 11 H 1S 0.00004 -0.00002 0.00002 0.00005 0.00011 112 2S 0.00017 0.00000 0.00023 0.00054 0.00107 113 3PX 0.00002 0.00000 0.00003 0.00003 0.00004 114 3PY -0.00001 0.00000 -0.00003 -0.00001 0.00002 115 3PZ -0.00001 0.00000 -0.00001 -0.00005 -0.00007 116 12 H 1S 0.00007 0.00001 -0.00010 -0.00002 0.00018 117 2S -0.00013 -0.00018 -0.00021 -0.00041 0.00049 118 3PX 0.00003 0.00001 -0.00001 -0.00003 0.00005 119 3PY 0.00000 -0.00001 -0.00002 -0.00003 0.00002 120 3PZ 0.00000 0.00001 0.00000 0.00007 -0.00006 121 13 H 1S -0.00004 -0.00001 0.00002 0.00005 -0.00011 122 2S -0.00017 0.00000 0.00023 0.00054 -0.00107 123 3PX -0.00002 0.00000 0.00003 0.00003 -0.00004 124 3PY -0.00001 0.00000 0.00003 0.00001 0.00002 125 3PZ 0.00001 0.00000 -0.00001 -0.00005 0.00007 126 14 H 1S 0.00001 0.00001 0.00000 -0.00013 0.00008 127 2S 0.00002 0.00001 -0.00026 0.00019 -0.00030 128 3PX 0.00004 0.00004 0.00002 -0.00002 0.00008 129 3PY -0.00001 0.00000 -0.00001 0.00004 -0.00003 130 3PZ 0.00000 0.00001 0.00003 -0.00003 0.00002 131 15 C 1S -0.00001 0.00000 -0.00019 0.70208 0.70280 132 2S -0.00007 0.00014 -0.00042 0.03500 0.03657 133 2PX -0.00023 0.00019 -0.00003 0.00037 0.00026 134 2PY -0.00010 0.00010 0.00015 -0.00008 0.00005 135 2PZ -0.00008 0.00006 -0.00001 0.00037 0.00048 136 3S 0.00154 -0.00120 0.00135 -0.01064 -0.02713 137 3PX 0.00124 -0.00063 0.00069 0.00029 0.00012 138 3PY 0.00021 -0.00035 -0.00047 -0.00066 0.00557 139 3PZ 0.00044 -0.00017 0.00091 -0.00178 -0.00568 140 4XX -0.00019 0.00014 0.00007 -0.00613 -0.00585 141 4YY -0.00010 0.00003 -0.00009 -0.00635 -0.00572 142 4ZZ -0.00008 0.00007 -0.00008 -0.00593 -0.00553 143 4XY -0.00006 0.00008 -0.00002 0.00005 -0.00001 144 4XZ -0.00007 0.00006 0.00012 0.00005 0.00002 145 4YZ -0.00001 0.00003 -0.00001 -0.00018 -0.00005 146 16 C 1S 0.00001 0.00000 -0.00019 0.70241 -0.70247 147 2S 0.00007 0.00014 -0.00042 0.03502 -0.03655 148 2PX 0.00024 0.00018 -0.00003 0.00037 -0.00026 149 2PY -0.00010 -0.00009 -0.00015 0.00008 0.00005 150 2PZ 0.00008 0.00006 -0.00001 0.00037 -0.00048 151 3S -0.00159 -0.00113 0.00135 -0.01065 0.02712 152 3PX -0.00126 -0.00058 0.00069 0.00029 -0.00012 153 3PY 0.00022 0.00034 0.00047 0.00065 0.00557 154 3PZ -0.00045 -0.00015 0.00091 -0.00178 0.00568 155 4XX 0.00019 0.00013 0.00007 -0.00613 0.00585 156 4YY 0.00010 0.00003 -0.00009 -0.00635 0.00572 157 4ZZ 0.00008 0.00006 -0.00008 -0.00593 0.00553 158 4XY -0.00006 -0.00008 0.00002 -0.00005 -0.00001 159 4XZ 0.00008 0.00006 0.00012 0.00005 -0.00002 160 4YZ -0.00002 -0.00003 0.00001 0.00018 -0.00005 161 17 C 1S 0.00000 0.00003 0.99310 0.00005 0.00000 162 2S 0.00001 0.00029 0.04850 -0.00070 0.00000 163 2PX 0.00000 -0.00015 -0.00070 0.00006 0.00000 164 2PY -0.00041 0.00001 0.00000 0.00000 -0.00018 165 2PZ 0.00000 -0.00018 -0.00048 -0.00006 0.00000 166 3S -0.00006 -0.00286 -0.01446 0.00277 0.00000 167 3PX 0.00001 0.00057 0.00128 -0.00170 0.00000 168 3PY 0.00107 -0.00002 0.00000 0.00000 0.00003 169 3PZ 0.00001 0.00066 0.00013 -0.00042 0.00000 170 4XX 0.00000 0.00018 -0.00857 0.00004 0.00000 171 4YY 0.00001 0.00042 -0.00871 -0.00006 0.00000 172 4ZZ 0.00000 0.00018 -0.00862 -0.00013 0.00000 173 4XY 0.00014 0.00000 0.00000 0.00000 0.00002 174 4XZ 0.00000 0.00006 -0.00004 0.00017 0.00000 175 4YZ 0.00018 0.00000 0.00000 0.00000 -0.00003 176 18 H 1S -0.00006 0.00006 0.00005 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0.00228 196 22 O 1S 1.99239 197 2S 0.89357 198 2PX 0.89236 199 2PY 0.95031 200 2PZ 1.05786 201 3S 1.03771 202 3PX 0.50245 203 3PY 0.57249 204 3PZ 0.62869 205 4XX 0.00384 206 4YY -0.00354 207 4ZZ -0.01050 208 4XY 0.00724 209 4XZ 0.00343 210 4YZ 0.00534 211 23 O 1S 1.99239 212 2S 0.89357 213 2PX 0.89236 214 2PY 0.95031 215 2PZ 1.05786 216 3S 1.03771 217 3PX 0.50245 218 3PY 0.57249 219 3PZ 0.62869 220 4XX 0.00384 221 4YY -0.00354 222 4ZZ -0.01050 223 4XY 0.00724 224 4XZ 0.00343 225 4YZ 0.00534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938177 0.645211 -0.052246 -0.033157 -0.029943 0.342219 2 C 0.645211 4.938177 0.342219 -0.029942 -0.033157 -0.052246 3 C -0.052246 0.342219 5.036122 0.345070 -0.041356 0.007278 4 C -0.033157 -0.029942 0.345070 4.981682 0.358566 -0.041356 5 C -0.029943 -0.033157 -0.041356 0.358566 4.981682 0.345070 6 C 0.342219 -0.052246 0.007278 -0.041356 0.345070 5.036122 7 H 0.006770 -0.033437 0.379560 -0.039413 0.005201 -0.000151 8 H -0.045994 0.378317 -0.042801 0.003431 -0.000116 0.005204 9 H 0.378317 -0.045994 0.005204 -0.000116 0.003431 -0.042801 10 H 0.001028 0.005055 -0.032563 0.369588 -0.034027 0.001432 11 H 0.001952 -0.004940 -0.029705 0.376499 -0.031402 0.001706 12 H 0.005055 0.001028 0.001432 -0.034027 0.369588 -0.032563 13 H -0.004940 0.001952 0.001705 -0.031403 0.376498 -0.029705 14 H -0.033437 0.006770 -0.000151 0.005201 -0.039413 0.379560 15 C -0.016900 -0.037067 0.340978 -0.025692 -0.023816 -0.047955 16 C -0.037067 -0.016900 -0.047955 -0.023816 -0.025692 0.340977 17 C -0.000113 -0.000113 0.000556 0.000704 0.000705 0.000556 18 H 0.001233 0.001538 -0.056360 0.005423 0.000078 0.003020 19 H 0.001538 0.001233 0.003020 0.000078 0.005423 -0.056360 20 H -0.000117 -0.000117 0.002534 -0.001134 -0.001134 0.002534 21 H 0.000015 0.000015 -0.000377 0.000125 0.000125 -0.000377 22 O 0.000873 0.002628 -0.046140 -0.002864 0.001001 -0.000981 23 O 0.002628 0.000873 -0.000981 0.001001 -0.002864 -0.046140 7 8 9 10 11 12 1 C 0.006770 -0.045994 0.378317 0.001028 0.001952 0.005055 2 C -0.033437 0.378317 -0.045994 0.005055 -0.004940 0.001028 3 C 0.379560 -0.042801 0.005204 -0.032563 -0.029705 0.001432 4 C -0.039413 0.003431 -0.000116 0.369588 0.376499 -0.034027 5 C 0.005201 -0.000116 0.003431 -0.034027 -0.031402 0.369588 6 C -0.000151 0.005204 -0.042801 0.001432 0.001706 -0.032563 7 H 0.641719 -0.006901 -0.000119 -0.001520 -0.002868 -0.000142 8 H -0.006901 0.626035 -0.006458 -0.000217 0.000615 0.000022 9 H -0.000119 -0.006458 0.626035 0.000022 -0.000009 -0.000217 10 H -0.001520 -0.000217 0.000022 0.628847 -0.036045 -0.012361 11 H -0.002868 0.000615 -0.000009 -0.036045 0.630030 0.004567 12 H -0.000142 0.000022 -0.000217 -0.012361 0.004567 0.628847 13 H -0.000154 -0.000009 0.000615 0.004567 -0.012921 -0.036045 14 H 0.000000 -0.000119 -0.006901 -0.000142 -0.000154 -0.001520 15 C -0.035473 0.002387 0.000020 -0.010727 0.004304 0.002819 16 C 0.005248 0.000020 0.002387 0.002819 0.000226 -0.010727 17 C -0.000342 0.000000 0.000000 -0.001259 0.000012 -0.001259 18 H -0.005450 0.000293 0.000008 0.000264 -0.000144 -0.000033 19 H -0.000135 0.000008 0.000293 -0.000033 0.000009 0.000264 20 H 0.000084 0.000001 0.000001 -0.000582 0.000002 -0.000582 21 H -0.000002 0.000000 0.000000 0.000143 -0.000002 0.000143 22 O 0.000817 -0.000062 0.000004 0.010488 0.000178 -0.000410 23 O -0.000071 0.000004 -0.000062 -0.000410 -0.000016 0.010488 13 14 15 16 17 18 1 C -0.004940 -0.033437 -0.016900 -0.037067 -0.000113 0.001233 2 C 0.001952 0.006770 -0.037067 -0.016900 -0.000113 0.001538 3 C 0.001705 -0.000151 0.340978 -0.047955 0.000556 -0.056360 4 C -0.031403 0.005201 -0.025692 -0.023816 0.000704 0.005423 5 C 0.376498 -0.039413 -0.023816 -0.025692 0.000705 0.000078 6 C -0.029705 0.379560 -0.047955 0.340977 0.000556 0.003020 7 H -0.000154 0.000000 -0.035473 0.005248 -0.000342 -0.005450 8 H -0.000009 -0.000119 0.002387 0.000020 0.000000 0.000293 9 H 0.000615 -0.006901 0.000020 0.002387 0.000000 0.000008 10 H 0.004567 -0.000142 -0.010727 0.002819 -0.001259 0.000264 11 H -0.012921 -0.000154 0.004304 0.000226 0.000012 -0.000144 12 H -0.036045 -0.001520 0.002819 -0.010727 -0.001259 -0.000033 13 H 0.630031 -0.002868 0.000226 0.004304 0.000012 0.000009 14 H -0.002868 0.641719 0.005248 -0.035473 -0.000342 -0.000135 15 C 0.000226 0.005248 4.857249 0.323935 -0.051681 0.384692 16 C 0.004304 -0.035473 0.323935 4.857249 -0.051681 -0.034194 17 C 0.000012 -0.000342 -0.051681 -0.051681 4.539116 0.005595 18 H 0.000009 -0.000135 0.384692 -0.034194 0.005595 0.640090 19 H -0.000144 -0.005450 -0.034194 0.384692 0.005595 -0.006155 20 H 0.000002 0.000084 0.002282 0.002282 0.358683 -0.000566 21 H -0.000002 -0.000002 0.002607 0.002607 0.381514 0.000186 22 O -0.000016 -0.000071 0.212088 -0.030103 0.253876 -0.043694 23 O 0.000178 0.000817 -0.030103 0.212089 0.253876 0.002522 19 20 21 22 23 1 C 0.001538 -0.000117 0.000015 0.000873 0.002628 2 C 0.001233 -0.000117 0.000015 0.002628 0.000873 3 C 0.003020 0.002534 -0.000377 -0.046140 -0.000981 4 C 0.000078 -0.001134 0.000125 -0.002864 0.001001 5 C 0.005423 -0.001134 0.000125 0.001001 -0.002864 6 C -0.056360 0.002534 -0.000377 -0.000981 -0.046140 7 H -0.000135 0.000084 -0.000002 0.000817 -0.000071 8 H 0.000008 0.000001 0.000000 -0.000062 0.000004 9 H 0.000293 0.000001 0.000000 0.000004 -0.000062 10 H -0.000033 -0.000582 0.000143 0.010488 -0.000410 11 H 0.000009 0.000002 -0.000002 0.000178 -0.000016 12 H 0.000264 -0.000582 0.000143 -0.000410 0.010488 13 H -0.000144 0.000002 -0.000002 -0.000016 0.000178 14 H -0.005450 0.000084 -0.000002 -0.000071 0.000817 15 C -0.034194 0.002282 0.002607 0.212088 -0.030103 16 C 0.384692 0.002282 0.002607 -0.030103 0.212089 17 C 0.005595 0.358683 0.381514 0.253876 0.253876 18 H -0.006155 -0.000566 0.000186 -0.043694 0.002522 19 H 0.640090 -0.000566 0.000186 0.002522 -0.043694 20 H -0.000566 0.717886 -0.064440 -0.052541 -0.052541 21 H 0.000186 -0.064440 0.638022 -0.034081 -0.034081 22 O 0.002522 -0.052541 -0.034081 8.306201 -0.046095 23 O -0.043694 -0.052541 -0.034081 -0.046095 8.306200 Mulliken charges: 1 1 C -0.071104 2 C -0.071104 3 C -0.115043 4 C -0.184448 5 C -0.184448 6 C -0.115043 7 H 0.086780 8 H 0.086338 9 H 0.086338 10 H 0.105634 11 H 0.098107 12 H 0.105634 13 H 0.098107 14 H 0.086780 15 C 0.174771 16 C 0.174771 17 C 0.305985 18 H 0.101782 19 H 0.101782 20 H 0.087944 21 H 0.107675 22 O -0.533620 23 O -0.533619 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015234 2 C 0.015234 3 C -0.028263 4 C 0.019293 5 C 0.019293 6 C -0.028263 15 C 0.276553 16 C 0.276553 17 C 0.501604 22 O -0.533620 23 O -0.533619 Electronic spatial extent (au): = 1324.7364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3497 Y= 0.0000 Z= 0.1233 Tot= 1.3553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5872 YY= -66.7567 ZZ= -63.3052 XY= 0.0000 XZ= 2.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2958 YY= -1.8737 ZZ= 1.5779 XY= 0.0000 XZ= 2.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.4948 YYY= 0.0000 ZZZ= -2.6594 XYY= -9.4977 XXY= 0.0000 XXZ= 1.8125 XZZ= 6.5603 YZZ= 0.0000 YYZ= -2.6791 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -846.6169 YYYY= -451.4928 ZZZZ= -383.7601 XXXY= 0.0000 XXXZ= 15.4300 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -8.6335 ZZZY= 0.0000 XXYY= -234.3682 XXZZ= -209.7295 YYZZ= -136.7582 XXYZ= 0.0000 YYXZ= 4.0352 ZZXY= 0.0000 N-N= 6.751255937842D+02 E-N=-2.515459704637D+03 KE= 4.958223329917D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148095 29.026819 2 O -19.148092 29.026835 3 O -10.278091 15.890397 4 O -10.241115 15.888104 5 O -10.240936 15.896861 6 O -10.194267 15.896515 7 O -10.194237 15.886595 8 O -10.185796 15.875408 9 O -10.184970 15.889627 10 O -10.184308 15.883661 11 O -10.184114 15.890310 12 O -1.066703 2.261956 13 O -0.980301 2.723804 14 O -0.861829 1.374594 15 O -0.749244 1.546439 16 O -0.748228 1.513539 17 O -0.740452 1.549823 18 O -0.637922 1.727118 19 O -0.614089 1.558383 20 O -0.590638 1.506246 21 O -0.586454 1.473613 22 O -0.524555 0.983762 23 O -0.507485 1.063999 24 O -0.494473 1.518093 25 O -0.479045 1.453576 26 O -0.447672 1.108828 27 O -0.430354 1.552193 28 O -0.428672 1.401637 29 O -0.406190 1.363714 30 O -0.403088 1.312503 31 O -0.396746 1.174330 32 O -0.384632 1.201958 33 O -0.372735 1.540988 34 O -0.352857 1.600752 35 O -0.329277 2.165187 36 O -0.321845 1.616823 37 O -0.302295 1.503924 38 O -0.301718 1.542268 39 O -0.260990 1.614090 40 O -0.259952 2.127061 41 O -0.237207 1.778831 42 V 0.010853 1.421413 43 V 0.077110 0.946391 44 V 0.095749 1.104589 45 V 0.109467 1.080692 46 V 0.122005 1.955364 47 V 0.130269 1.259087 48 V 0.137999 1.316696 49 V 0.141268 1.017680 50 V 0.154824 1.161618 51 V 0.170433 1.658261 52 V 0.170747 1.279178 53 V 0.171278 1.342294 54 V 0.197418 2.056868 55 V 0.200662 1.223408 56 V 0.209471 1.405007 57 V 0.211888 1.698105 58 V 0.223886 1.714625 59 V 0.225419 1.210650 60 V 0.240648 1.593150 61 V 0.243222 1.627507 62 V 0.251847 1.636974 63 V 0.278013 1.692121 64 V 0.312810 2.563859 65 V 0.342890 1.866650 66 V 0.393746 2.118177 67 V 0.419991 2.109513 68 V 0.481642 1.651172 69 V 0.496880 1.946449 70 V 0.508959 1.738091 71 V 0.527652 1.889974 72 V 0.546616 2.546868 73 V 0.550156 2.035569 74 V 0.560567 2.214760 75 V 0.591756 2.310182 76 V 0.595498 2.279047 77 V 0.599130 2.459246 78 V 0.618621 2.174624 79 V 0.636115 2.304549 80 V 0.637798 2.536264 81 V 0.655700 2.341297 82 V 0.670634 2.466526 83 V 0.674849 2.700580 84 V 0.704023 2.373979 85 V 0.707342 2.249062 86 V 0.761145 2.227685 87 V 0.782672 2.073351 88 V 0.793890 2.626257 89 V 0.795795 2.219952 90 V 0.812529 2.621574 91 V 0.813315 2.337056 92 V 0.821339 2.684165 93 V 0.830418 2.486579 94 V 0.834654 2.393104 95 V 0.842957 2.538749 96 V 0.843085 2.454769 97 V 0.865450 2.580889 98 V 0.879923 2.450615 99 V 0.897202 2.546278 100 V 0.901492 2.273381 101 V 0.915963 2.662511 102 V 0.916117 2.541464 103 V 0.924243 2.798618 104 V 0.946152 2.324770 105 V 1.017468 2.441226 106 V 1.026132 2.755632 107 V 1.065794 2.343486 108 V 1.081036 2.723080 109 V 1.093656 2.940102 110 V 1.137832 2.514684 111 V 1.142450 2.420601 112 V 1.183426 2.399271 113 V 1.213813 2.297149 114 V 1.237656 2.455496 115 V 1.287199 2.567832 116 V 1.292025 2.532846 117 V 1.349727 2.966061 118 V 1.374202 2.811642 119 V 1.424995 2.538373 120 V 1.433631 2.566451 121 V 1.503716 2.609398 122 V 1.521868 2.656957 123 V 1.533302 2.616257 124 V 1.570230 2.746416 125 V 1.576225 2.724456 126 V 1.624775 2.803248 127 V 1.653853 2.813126 128 V 1.671928 2.812867 129 V 1.695036 2.938124 130 V 1.708387 2.785721 131 V 1.710490 2.972418 132 V 1.734647 2.962979 133 V 1.765137 2.855249 134 V 1.788896 3.159260 135 V 1.795133 3.129146 136 V 1.839627 3.372018 137 V 1.865548 3.118054 138 V 1.879159 3.157723 139 V 1.892449 3.284713 140 V 1.925819 3.183556 141 V 1.933263 3.182467 142 V 1.942532 3.468808 143 V 1.945205 3.412641 144 V 1.958229 3.272805 145 V 1.969500 3.344405 146 V 1.981130 3.146045 147 V 1.998405 3.307641 148 V 2.000491 3.491524 149 V 2.008067 3.306470 150 V 2.029371 3.252227 151 V 2.032324 3.225145 152 V 2.081304 3.422329 153 V 2.104211 3.340351 154 V 2.115964 3.625325 155 V 2.130560 3.264070 156 V 2.142388 3.751825 157 V 2.204446 3.383626 158 V 2.231754 3.429100 159 V 2.247859 3.406864 160 V 2.279147 3.241155 161 V 2.292304 3.710688 162 V 2.293490 3.711023 163 V 2.320855 3.493786 164 V 2.348794 3.440898 165 V 2.354622 3.634925 166 V 2.384148 3.752977 167 V 2.398803 3.462226 168 V 2.404460 3.350626 169 V 2.445026 3.616449 170 V 2.448061 3.382195 171 V 2.470212 3.590952 172 V 2.488048 3.438602 173 V 2.491445 3.656150 174 V 2.523554 3.843113 175 V 2.537824 3.726780 176 V 2.557267 3.653722 177 V 2.564915 3.781621 178 V 2.590170 3.626528 179 V 2.595930 3.952991 180 V 2.599759 3.806902 181 V 2.625759 3.913128 182 V 2.633348 3.862870 183 V 2.685004 3.860932 184 V 2.694450 4.105440 185 V 2.705992 3.851453 186 V 2.746188 4.124932 187 V 2.751564 3.995921 188 V 2.762843 3.954915 189 V 2.764749 3.959859 190 V 2.807300 3.994515 191 V 2.817949 4.025630 192 V 2.820372 3.984287 193 V 2.837346 4.063692 194 V 2.865112 4.230446 195 V 2.896725 4.297955 196 V 2.908443 4.359300 197 V 2.932889 4.332383 198 V 2.956863 4.373578 199 V 2.986518 4.414264 200 V 3.011066 4.200202 201 V 3.141996 4.800789 202 V 3.180535 4.870594 203 V 3.243236 4.955502 204 V 3.274814 5.049064 205 V 3.290220 5.042151 206 V 3.329122 4.972152 207 V 3.335356 5.032252 208 V 3.389275 5.335292 209 V 3.391681 5.072856 210 V 3.410360 5.237110 211 V 3.436835 5.102216 212 V 3.438261 5.004920 213 V 3.548621 5.201650 214 V 3.702984 5.773687 215 V 4.044840 10.776952 216 V 4.267508 10.517980 217 V 4.316158 9.929144 218 V 4.399253 10.143181 219 V 4.414830 10.009262 220 V 4.585399 10.494682 221 V 4.648091 10.138273 222 V 4.691341 10.520565 223 V 4.758705 10.507950 224 V 4.849250 11.093311 225 V 5.196886 12.171926 Total kinetic energy from orbitals= 4.958223329917D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004215835 -0.001187107 0.002366125 2 6 -0.004216112 0.001186949 0.002366044 3 6 0.002728039 -0.002045643 -0.004801278 4 6 -0.003344200 -0.007703033 0.007933796 5 6 -0.003343663 0.007703169 0.007934253 6 6 0.002727847 0.002046389 -0.004801237 7 1 -0.000185686 0.009036306 -0.001020114 8 1 0.006549105 0.000757910 -0.003327295 9 1 0.006548971 -0.000757911 -0.003327273 10 1 0.005602590 0.001396503 -0.003205698 11 1 -0.004408584 0.000952106 -0.004506810 12 1 0.005602617 -0.001396573 -0.003205820 13 1 -0.004409130 -0.000952217 -0.004506974 14 1 -0.000185663 -0.009036878 -0.001020183 15 6 -0.012781538 -0.007536201 0.002775099 16 6 -0.012781048 0.007536427 0.002774178 17 6 0.018470985 -0.000000336 -0.023283749 18 1 0.006977158 0.006311197 0.006137486 19 1 0.006977075 -0.006311294 0.006137974 20 1 -0.007395967 0.000000056 0.000252602 21 1 0.001088825 0.000000047 0.009466191 22 8 -0.003002882 0.012883814 0.004431357 23 8 -0.003002905 -0.012883680 0.004431329 ------------------------------------------------------------------- Cartesian Forces: Max 0.023283749 RMS 0.006544370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012688718 RMS 0.003036170 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05501 0.06858 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08375 Eigenvalues --- 0.08434 0.08737 0.09517 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12058 0.15986 0.15998 Eigenvalues --- 0.16291 0.18920 0.20783 0.23749 0.24145 Eigenvalues --- 0.25430 0.25781 0.27140 0.27707 0.27807 Eigenvalues --- 0.29933 0.32907 0.32907 0.32949 0.32949 Eigenvalues --- 0.33159 0.33159 0.33287 0.33287 0.33746 Eigenvalues --- 0.33778 0.36126 0.36215 0.36215 0.36261 Eigenvalues --- 0.39137 0.39355 0.50940 RFO step: Lambda=-7.86020202D-03 EMin= 3.62533651D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02313699 RMS(Int)= 0.00060434 Iteration 2 RMS(Cart)= 0.00053732 RMS(Int)= 0.00029898 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53612 -0.00477 0.00000 -0.01086 -0.01097 2.52516 R2 2.86814 0.00111 0.00000 0.00158 0.00154 2.86968 R3 2.03747 0.00548 0.00000 0.01480 0.01480 2.05227 R4 2.86814 0.00111 0.00000 0.00158 0.00154 2.86968 R5 2.03747 0.00548 0.00000 0.01480 0.01480 2.05227 R6 2.93058 -0.00033 0.00000 0.00063 0.00055 2.93112 R7 2.09215 -0.00903 0.00000 -0.02679 -0.02679 2.06536 R8 2.93630 -0.00208 0.00000 -0.00741 -0.00729 2.92902 R9 2.91803 0.00336 0.00000 0.01679 0.01655 2.93458 R10 2.08773 -0.00652 0.00000 -0.01921 -0.01921 2.06852 R11 2.08550 -0.00614 0.00000 -0.01801 -0.01801 2.06749 R12 2.93058 -0.00033 0.00000 0.00063 0.00055 2.93112 R13 2.08773 -0.00652 0.00000 -0.01921 -0.01921 2.06852 R14 2.08550 -0.00614 0.00000 -0.01801 -0.01801 2.06749 R15 2.09216 -0.00903 0.00000 -0.02680 -0.02680 2.06536 R16 2.93630 -0.00208 0.00000 -0.00741 -0.00729 2.92902 R17 2.94319 -0.00477 0.00000 -0.01551 -0.01533 2.92785 R18 2.09141 -0.00842 0.00000 -0.02495 -0.02495 2.06646 R19 2.72859 -0.00466 0.00000 -0.01139 -0.01144 2.71716 R20 2.09141 -0.00842 0.00000 -0.02495 -0.02495 2.06646 R21 2.72859 -0.00466 0.00000 -0.01139 -0.01144 2.71715 R22 2.07706 -0.00093 0.00000 -0.00270 -0.00270 2.07436 R23 2.07760 -0.00371 0.00000 -0.01074 -0.01074 2.06687 R24 2.71849 -0.01269 0.00000 -0.03221 -0.03207 2.68642 R25 2.71849 -0.01269 0.00000 -0.03221 -0.03207 2.68642 A1 1.99983 -0.00017 0.00000 -0.00586 -0.00593 1.99391 A2 2.20314 -0.00495 0.00000 -0.02708 -0.02706 2.17608 A3 2.08010 0.00513 0.00000 0.03302 0.03305 2.11315 A4 1.99983 -0.00017 0.00000 -0.00586 -0.00593 1.99391 A5 2.20314 -0.00495 0.00000 -0.02708 -0.02706 2.17608 A6 2.08010 0.00513 0.00000 0.03302 0.03305 2.11315 A7 1.87370 0.00154 0.00000 0.01312 0.01317 1.88687 A8 1.97486 -0.00104 0.00000 -0.01308 -0.01305 1.96181 A9 1.84559 0.00097 0.00000 0.01587 0.01589 1.86148 A10 1.93133 -0.00008 0.00000 0.00336 0.00325 1.93458 A11 1.90738 -0.00113 0.00000 -0.00837 -0.00841 1.89897 A12 1.92776 -0.00020 0.00000 -0.01004 -0.01007 1.91769 A13 1.91981 -0.00143 0.00000 -0.01041 -0.01043 1.90938 A14 1.90690 0.00007 0.00000 -0.00143 -0.00137 1.90554 A15 1.91157 -0.00078 0.00000 -0.01253 -0.01249 1.89908 A16 1.93619 0.00129 0.00000 0.01212 0.01201 1.94821 A17 1.92928 0.00109 0.00000 0.01022 0.01016 1.93944 A18 1.85903 -0.00022 0.00000 0.00210 0.00196 1.86099 A19 1.91981 -0.00143 0.00000 -0.01041 -0.01043 1.90938 A20 1.93619 0.00129 0.00000 0.01212 0.01201 1.94821 A21 1.92928 0.00109 0.00000 0.01022 0.01016 1.93944 A22 1.90691 0.00007 0.00000 -0.00143 -0.00137 1.90554 A23 1.91157 -0.00078 0.00000 -0.01253 -0.01249 1.89908 A24 1.85903 -0.00022 0.00000 0.00209 0.00196 1.86099 A25 1.87370 0.00154 0.00000 0.01312 0.01317 1.88687 A26 1.97486 -0.00104 0.00000 -0.01308 -0.01305 1.96181 A27 1.84559 0.00097 0.00000 0.01587 0.01589 1.86148 A28 1.93133 -0.00008 0.00000 0.00336 0.00325 1.93457 A29 1.90738 -0.00113 0.00000 -0.00837 -0.00841 1.89897 A30 1.92776 -0.00020 0.00000 -0.01005 -0.01007 1.91769 A31 1.91455 0.00026 0.00000 -0.00355 -0.00370 1.91085 A32 1.95106 -0.00287 0.00000 -0.03698 -0.03842 1.91264 A33 1.95059 0.00323 0.00000 0.03484 0.03476 1.98535 A34 1.99182 -0.00106 0.00000 -0.03100 -0.03215 1.95967 A35 1.83642 -0.00151 0.00000 -0.00055 -0.00070 1.83572 A36 1.81456 0.00232 0.00000 0.04406 0.04474 1.85930 A37 1.91455 0.00026 0.00000 -0.00355 -0.00370 1.91085 A38 1.95106 -0.00287 0.00000 -0.03698 -0.03842 1.91264 A39 1.95059 0.00323 0.00000 0.03484 0.03476 1.98535 A40 1.99182 -0.00106 0.00000 -0.03100 -0.03215 1.95967 A41 1.83642 -0.00151 0.00000 -0.00055 -0.00070 1.83572 A42 1.81456 0.00232 0.00000 0.04406 0.04474 1.85930 A43 2.01642 -0.00801 0.00000 -0.07506 -0.07499 1.94143 A44 1.91191 0.00111 0.00000 0.00966 0.00952 1.92144 A45 1.91191 0.00111 0.00000 0.00966 0.00952 1.92144 A46 1.87359 0.00166 0.00000 0.02253 0.02185 1.89544 A47 1.87359 0.00166 0.00000 0.02253 0.02185 1.89545 A48 1.87073 0.00327 0.00000 0.01702 0.01678 1.88751 A49 1.91067 -0.00013 0.00000 -0.00762 -0.00738 1.90330 A50 1.91067 -0.00013 0.00000 -0.00762 -0.00738 1.90330 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12504 -0.00083 0.00000 -0.00547 -0.00526 -3.13030 D3 3.12504 0.00083 0.00000 0.00547 0.00526 3.13030 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00397 0.00080 0.00000 0.00752 0.00761 1.01157 D6 3.13999 0.00111 0.00000 0.01262 0.01251 -3.13069 D7 -1.03093 0.00091 0.00000 0.00316 0.00292 -1.02801 D8 -2.12233 0.00013 0.00000 0.00304 0.00315 -2.11918 D9 0.01369 0.00044 0.00000 0.00815 0.00805 0.02174 D10 2.12596 0.00024 0.00000 -0.00131 -0.00153 2.12443 D11 -1.00397 -0.00080 0.00000 -0.00751 -0.00760 -1.01157 D12 -3.13999 -0.00111 0.00000 -0.01262 -0.01250 3.13069 D13 1.03092 -0.00091 0.00000 -0.00316 -0.00292 1.02801 D14 2.12233 -0.00013 0.00000 -0.00305 -0.00315 2.11918 D15 -0.01369 -0.00044 0.00000 -0.00815 -0.00805 -0.02174 D16 -2.12596 -0.00024 0.00000 0.00131 0.00153 -2.12443 D17 0.95509 0.00010 0.00000 0.00520 0.00534 0.96043 D18 3.08439 0.00083 0.00000 0.01266 0.01269 3.09708 D19 -1.16865 0.00017 0.00000 0.00728 0.00729 -1.16136 D20 3.11791 -0.00022 0.00000 -0.00018 -0.00002 3.11789 D21 -1.03597 0.00051 0.00000 0.00728 0.00733 -1.02864 D22 0.99417 -0.00015 0.00000 0.00190 0.00193 0.99610 D23 -1.03875 -0.00128 0.00000 -0.01609 -0.01599 -1.05475 D24 1.09055 -0.00054 0.00000 -0.00863 -0.00864 1.08191 D25 3.12069 -0.00121 0.00000 -0.01401 -0.01405 3.10665 D26 -0.97643 0.00055 0.00000 0.00071 0.00057 -0.97586 D27 1.25114 -0.00282 0.00000 -0.07103 -0.07054 1.18061 D28 -3.00628 0.00032 0.00000 -0.01719 -0.01739 -3.02368 D29 1.03553 0.00230 0.00000 0.02022 0.02013 1.05566 D30 -3.02008 -0.00108 0.00000 -0.05153 -0.05097 -3.07105 D31 -0.99432 0.00207 0.00000 0.00232 0.00217 -0.99215 D32 -3.11898 0.00132 0.00000 0.01243 0.01234 -3.10664 D33 -0.89141 -0.00206 0.00000 -0.05932 -0.05876 -0.95016 D34 1.13435 0.00108 0.00000 -0.00548 -0.00561 1.12874 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.11182 -0.00002 0.00000 -0.00079 -0.00087 2.11095 D37 -2.11314 0.00121 0.00000 0.01586 0.01589 -2.09725 D38 -2.11181 0.00002 0.00000 0.00079 0.00087 -2.11094 D39 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.05823 0.00122 0.00000 0.01665 0.01676 2.07499 D41 2.11315 -0.00121 0.00000 -0.01586 -0.01589 2.09726 D42 -2.05822 -0.00122 0.00000 -0.01665 -0.01677 -2.07498 D43 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95510 -0.00010 0.00000 -0.00520 -0.00534 -0.96043 D45 -3.11792 0.00022 0.00000 0.00019 0.00002 -3.11789 D46 1.03875 0.00128 0.00000 0.01609 0.01600 1.05474 D47 -3.08440 -0.00083 0.00000 -0.01266 -0.01269 -3.09709 D48 1.03597 -0.00051 0.00000 -0.00728 -0.00733 1.02864 D49 -1.09056 0.00054 0.00000 0.00863 0.00864 -1.08191 D50 1.16864 -0.00017 0.00000 -0.00728 -0.00728 1.16136 D51 -0.99418 0.00015 0.00000 -0.00190 -0.00192 -0.99610 D52 -3.12070 0.00121 0.00000 0.01401 0.01405 -3.10665 D53 0.97643 -0.00055 0.00000 -0.00071 -0.00056 0.97586 D54 -1.25114 0.00282 0.00000 0.07103 0.07053 -1.18061 D55 3.00629 -0.00032 0.00000 0.01719 0.01739 3.02368 D56 -1.03554 -0.00230 0.00000 -0.02022 -0.02013 -1.05566 D57 3.02008 0.00108 0.00000 0.05152 0.05097 3.07105 D58 0.99432 -0.00207 0.00000 -0.00232 -0.00217 0.99215 D59 3.11898 -0.00132 0.00000 -0.01242 -0.01234 3.10664 D60 0.89141 0.00206 0.00000 0.05932 0.05875 0.95016 D61 -1.13435 -0.00108 0.00000 0.00548 0.00561 -1.12873 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.20464 -0.00446 0.00000 -0.07647 -0.07613 2.12851 D64 -2.10071 -0.00310 0.00000 -0.03910 -0.03895 -2.13966 D65 -2.20464 0.00446 0.00000 0.07647 0.07613 -2.12851 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 1.97783 0.00136 0.00000 0.03737 0.03718 2.01502 D68 2.10071 0.00310 0.00000 0.03910 0.03895 2.13966 D69 -1.97783 -0.00136 0.00000 -0.03737 -0.03718 -2.01502 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.88088 0.00137 0.00000 0.01650 0.01654 1.89742 D72 -0.19590 0.00025 0.00000 0.00255 0.00243 -0.19347 D73 -2.29505 0.00105 0.00000 0.01751 0.01834 -2.27671 D74 -1.88088 -0.00137 0.00000 -0.01650 -0.01654 -1.89742 D75 0.19590 -0.00025 0.00000 -0.00255 -0.00243 0.19347 D76 2.29505 -0.00105 0.00000 -0.01751 -0.01834 2.27671 D77 -1.75103 -0.00336 0.00000 -0.02700 -0.02712 -1.77814 D78 2.33021 0.00477 0.00000 0.04497 0.04540 2.37561 D79 0.32199 0.00045 0.00000 -0.00039 -0.00021 0.32177 D80 1.75103 0.00336 0.00000 0.02700 0.02712 1.77814 D81 -2.33021 -0.00477 0.00000 -0.04497 -0.04540 -2.37561 D82 -0.32199 -0.00045 0.00000 0.00039 0.00021 -0.32177 Item Value Threshold Converged? Maximum Force 0.012689 0.000450 NO RMS Force 0.003036 0.000300 NO Maximum Displacement 0.123335 0.001800 NO RMS Displacement 0.023201 0.001200 NO Predicted change in Energy=-4.234229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022758 0.668127 -0.664989 2 6 0 2.022758 -0.668128 -0.664989 3 6 0 0.794155 -1.291650 -0.026395 4 6 0 0.695473 -0.776458 1.433296 5 6 0 0.695475 0.776457 1.433296 6 6 0 0.794156 1.291649 -0.026395 7 1 0 0.820171 -2.383975 -0.052330 8 1 0 2.819785 -1.286064 -1.067896 9 1 0 2.819786 1.286061 -1.067896 10 1 0 -0.210548 -1.179837 1.896537 11 1 0 1.541243 -1.170706 2.004456 12 1 0 -0.210541 1.179839 1.896542 13 1 0 1.541250 1.170701 2.004452 14 1 0 0.820172 2.383974 -0.052330 15 6 0 -0.431111 -0.774677 -0.822551 16 6 0 -0.431110 0.774677 -0.822551 17 6 0 -2.310566 0.000001 0.313346 18 1 0 -0.412383 -1.189281 -1.834256 19 1 0 -0.412382 1.189281 -1.834256 20 1 0 -2.184368 0.000001 1.403770 21 1 0 -3.368822 0.000002 0.037016 22 8 0 -1.694946 -1.151158 -0.249476 23 8 0 -1.694944 1.151160 -0.249475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336255 0.000000 3 C 2.399582 1.518567 0.000000 4 C 2.872510 2.485200 1.551083 0.000000 5 C 2.485199 2.872509 2.533279 1.552915 0.000000 6 C 1.518567 2.399582 2.583300 2.533279 1.551083 7 H 3.337198 2.183047 1.092942 2.192429 3.494419 8 H 2.148591 1.086016 2.277703 3.320897 3.875905 9 H 1.086016 2.148591 3.439840 3.875907 3.320896 10 H 3.868338 3.436701 2.172464 1.094614 2.205120 11 H 3.277057 2.758691 2.167285 1.094067 2.198406 12 H 3.436701 3.868339 3.288671 2.205120 1.094614 13 H 2.758686 3.277051 3.278059 2.198406 1.094067 14 H 2.183047 3.337198 3.675808 3.494419 2.192429 15 C 2.850961 2.461229 1.549968 2.521515 2.960415 16 C 2.461229 2.850961 2.530780 2.960414 2.521516 17 C 4.492352 4.492352 3.379804 3.300521 3.300523 18 H 3.278271 2.751126 2.175907 3.474861 3.970941 19 H 2.751125 3.278271 3.298350 3.970940 3.474862 20 H 4.735617 4.735617 3.547582 2.982825 2.982826 21 H 5.477987 5.477987 4.359216 4.367033 4.367035 22 O 4.159780 3.771908 2.503023 2.947239 3.501647 23 O 3.771907 4.159780 3.494667 3.501646 2.947241 6 7 8 9 10 6 C 0.000000 7 H 3.675808 0.000000 8 H 3.439840 2.497046 0.000000 9 H 2.277703 4.301046 2.572125 0.000000 10 H 3.288669 2.512054 4.240526 4.904226 0.000000 11 H 3.278062 2.494461 3.329763 4.136390 1.755135 12 H 2.172465 4.190613 4.904227 4.240525 2.359675 13 H 2.167284 4.169656 4.136384 3.329757 2.933508 14 H 1.092942 4.767949 4.301046 2.497047 4.190610 15 C 2.530780 2.179171 3.300005 3.856833 2.757942 16 C 1.549968 3.483680 3.856833 3.300005 3.355922 17 C 3.379804 3.952034 5.466469 5.466469 2.882462 18 H 3.298350 2.474215 3.323189 4.142649 3.736261 19 H 2.175907 4.178828 4.142649 3.323188 4.424056 20 H 3.547581 4.102538 5.727533 5.727533 2.351766 21 H 4.359216 4.820683 6.416670 6.416670 3.850264 22 O 3.494668 2.807937 4.590294 5.195445 2.609527 23 O 2.503023 4.343023 5.195445 4.590294 3.498907 11 12 13 14 15 11 H 0.000000 12 H 2.933505 0.000000 13 H 2.341408 1.755135 0.000000 14 H 4.169660 2.512053 2.494461 0.000000 15 C 3.469724 3.355927 3.958112 3.483679 0.000000 16 C 3.958113 2.757947 3.469724 2.179171 1.549353 17 C 4.366559 2.882469 4.366562 3.952033 2.328677 18 H 4.307285 4.424061 4.911403 4.178828 1.093524 19 H 4.911405 3.736265 4.307284 2.474215 2.209305 20 H 3.951146 2.351772 3.951150 4.102537 2.937778 21 H 5.417574 3.850272 5.417578 4.820682 3.157393 22 O 3.943793 3.498913 4.576482 4.343022 1.437857 23 O 4.576480 2.609534 3.943796 2.807936 2.373718 16 17 18 19 20 16 C 0.000000 17 C 2.328677 0.000000 18 H 2.209305 3.103173 0.000000 19 H 1.093524 3.103173 2.378562 0.000000 20 H 2.937778 1.097702 3.878032 3.878032 0.000000 21 H 3.157393 1.093739 3.695482 3.695482 1.808576 22 O 2.373718 1.421592 2.039105 3.103894 2.073143 23 O 1.437856 1.421592 3.103893 2.039105 2.073143 21 22 23 21 H 0.000000 22 O 2.051612 0.000000 23 O 2.051612 2.302318 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 -2.029091 -0.668127 -0.665293 2 6 0 -2.029091 0.668128 -0.665293 3 6 0 -0.799608 1.291650 -0.028396 4 6 0 -0.698910 0.776458 1.431157 5 6 0 -0.698913 -0.776457 1.431157 6 6 0 -0.799608 -1.291650 -0.028396 7 1 0 -0.825660 2.383974 -0.054296 8 1 0 -2.826674 1.286063 -1.067099 9 1 0 -2.826674 -1.286062 -1.067099 10 1 0 0.207749 1.179837 1.893147 11 1 0 -1.543891 1.170706 2.003484 12 1 0 0.207743 -1.179839 1.893152 13 1 0 -1.543897 -1.170702 2.003481 14 1 0 -0.825660 -2.383974 -0.054295 15 6 0 0.424558 0.774677 -0.826243 16 6 0 0.424558 -0.774677 -0.826243 17 6 0 2.305579 -0.000001 0.307059 18 1 0 0.404433 1.189281 -1.837921 19 1 0 0.404432 -1.189281 -1.837921 20 1 0 2.180887 0.000000 1.397655 21 1 0 3.363453 -0.000001 0.029268 22 8 0 1.689182 1.151159 -0.254913 23 8 0 1.689182 -1.151159 -0.254913 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0141000 1.1758411 1.0767971 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.0070816053 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= 225 RedAO= T EigKep= 6.95D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\ex2_exo_pdt_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000480 0.000000 Ang= 0.06 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=329173426. 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) = -500.601287358 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002363599 0.004004713 0.000524107 2 6 -0.002363664 -0.004004780 0.000524124 3 6 0.000861191 -0.000406937 -0.001058793 4 6 0.000476350 -0.000878680 0.001569658 5 6 0.000476473 0.000878661 0.001569714 6 6 0.000861159 0.000407028 -0.001058742 7 1 -0.000129206 -0.000282570 0.000186682 8 1 0.000624962 0.000899689 -0.000172408 9 1 0.000624937 -0.000899662 -0.000172424 10 1 -0.000112019 0.000432580 -0.000622259 11 1 0.000062374 0.000516763 0.000085421 12 1 -0.000112053 -0.000432584 -0.000622335 13 1 0.000062298 -0.000516751 0.000085474 14 1 -0.000129163 0.000282543 0.000186659 15 6 -0.004744608 -0.002845238 0.001426212 16 6 -0.004744458 0.002845156 0.001426112 17 6 0.008438945 -0.000000142 -0.008057330 18 1 0.000715652 0.000554880 -0.000542415 19 1 0.000715630 -0.000554880 -0.000542362 20 1 -0.002003081 0.000000002 0.002413636 21 1 -0.002010074 0.000000014 0.002105935 22 8 0.002396050 0.004973194 0.000372665 23 8 0.002395905 -0.004973000 0.000372670 ------------------------------------------------------------------- Cartesian Forces: Max 0.008438945 RMS 0.002227671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005149541 RMS 0.000935284 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= -4.38D-03 DEPred=-4.23D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 5.0454D-01 8.6978D-01 Trust test= 1.03D+00 RLast= 2.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01260 0.01606 Eigenvalues --- 0.01844 0.01946 0.02872 0.03131 0.03602 Eigenvalues --- 0.04166 0.04408 0.04473 0.04916 0.04921 Eigenvalues --- 0.05167 0.05196 0.05463 0.06575 0.06952 Eigenvalues --- 0.07472 0.07644 0.07768 0.07804 0.08191 Eigenvalues --- 0.08416 0.08822 0.09131 0.10039 0.10240 Eigenvalues --- 0.11743 0.12069 0.12155 0.15547 0.15993 Eigenvalues --- 0.16318 0.19022 0.20795 0.23711 0.24183 Eigenvalues --- 0.25263 0.25769 0.27143 0.27757 0.27793 Eigenvalues --- 0.29940 0.32047 0.32907 0.32929 0.32949 Eigenvalues --- 0.33107 0.33159 0.33249 0.33287 0.33747 Eigenvalues --- 0.34302 0.35124 0.36119 0.36215 0.36253 Eigenvalues --- 0.39355 0.39470 0.51715 RFO step: Lambda=-5.92802320D-04 EMin= 3.65365817D-03 Quartic linear search produced a step of 0.11686. Iteration 1 RMS(Cart)= 0.00836029 RMS(Int)= 0.00009004 Iteration 2 RMS(Cart)= 0.00007142 RMS(Int)= 0.00004444 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52516 0.00270 -0.00128 0.00578 0.00449 2.52965 R2 2.86968 -0.00172 0.00018 -0.00633 -0.00615 2.86352 R3 2.05227 0.00001 0.00173 -0.00060 0.00113 2.05340 R4 2.86968 -0.00172 0.00018 -0.00633 -0.00615 2.86352 R5 2.05227 0.00001 0.00173 -0.00060 0.00113 2.05340 R6 2.93112 0.00118 0.00006 0.00449 0.00454 2.93567 R7 2.06536 0.00027 -0.00313 0.00209 -0.00104 2.06432 R8 2.92902 -0.00006 -0.00085 0.00030 -0.00053 2.92848 R9 2.93458 0.00063 0.00193 0.00104 0.00293 2.93751 R10 2.06852 -0.00033 -0.00224 -0.00028 -0.00252 2.06600 R11 2.06749 -0.00009 -0.00210 0.00046 -0.00164 2.06585 R12 2.93112 0.00118 0.00006 0.00449 0.00454 2.93567 R13 2.06852 -0.00033 -0.00224 -0.00028 -0.00252 2.06600 R14 2.06749 -0.00009 -0.00210 0.00046 -0.00164 2.06585 R15 2.06536 0.00027 -0.00313 0.00209 -0.00104 2.06432 R16 2.92902 -0.00006 -0.00085 0.00030 -0.00053 2.92848 R17 2.92785 0.00062 -0.00179 0.00653 0.00474 2.93259 R18 2.06646 0.00030 -0.00292 0.00211 -0.00081 2.06565 R19 2.71716 -0.00515 -0.00134 -0.01375 -0.01510 2.70205 R20 2.06646 0.00030 -0.00292 0.00211 -0.00081 2.06565 R21 2.71715 -0.00515 -0.00134 -0.01375 -0.01510 2.70205 R22 2.07436 0.00217 -0.00032 0.00727 0.00695 2.08131 R23 2.06687 0.00141 -0.00125 0.00513 0.00388 2.07074 R24 2.68642 -0.00401 -0.00375 -0.01130 -0.01500 2.67142 R25 2.68642 -0.00401 -0.00375 -0.01130 -0.01500 2.67142 A1 1.99391 0.00014 -0.00069 0.00305 0.00235 1.99626 A2 2.17608 -0.00120 -0.00316 -0.00800 -0.01117 2.16491 A3 2.11315 0.00106 0.00386 0.00489 0.00875 2.12189 A4 1.99391 0.00014 -0.00069 0.00305 0.00235 1.99626 A5 2.17608 -0.00120 -0.00316 -0.00800 -0.01117 2.16491 A6 2.11315 0.00106 0.00386 0.00489 0.00875 2.12189 A7 1.88687 0.00003 0.00154 -0.00102 0.00052 1.88740 A8 1.96181 0.00031 -0.00152 0.00439 0.00288 1.96469 A9 1.86148 -0.00064 0.00186 -0.00700 -0.00515 1.85633 A10 1.93458 -0.00005 0.00038 0.00010 0.00045 1.93502 A11 1.89897 0.00010 -0.00098 0.00065 -0.00033 1.89864 A12 1.91769 0.00022 -0.00118 0.00251 0.00133 1.91902 A13 1.90938 0.00010 -0.00122 0.00226 0.00104 1.91042 A14 1.90554 -0.00027 -0.00016 -0.00477 -0.00493 1.90061 A15 1.89908 0.00035 -0.00146 0.00600 0.00455 1.90363 A16 1.94821 -0.00015 0.00140 -0.00510 -0.00372 1.94448 A17 1.93944 -0.00029 0.00119 -0.00282 -0.00165 1.93779 A18 1.86099 0.00027 0.00023 0.00464 0.00486 1.86585 A19 1.90938 0.00010 -0.00122 0.00226 0.00104 1.91042 A20 1.94821 -0.00015 0.00140 -0.00510 -0.00372 1.94448 A21 1.93944 -0.00029 0.00119 -0.00282 -0.00165 1.93779 A22 1.90554 -0.00027 -0.00016 -0.00477 -0.00493 1.90061 A23 1.89908 0.00035 -0.00146 0.00600 0.00455 1.90363 A24 1.86099 0.00027 0.00023 0.00464 0.00486 1.86585 A25 1.88687 0.00003 0.00154 -0.00102 0.00053 1.88740 A26 1.96181 0.00031 -0.00152 0.00439 0.00288 1.96469 A27 1.86148 -0.00064 0.00186 -0.00700 -0.00515 1.85633 A28 1.93457 -0.00005 0.00038 0.00010 0.00045 1.93502 A29 1.89897 0.00010 -0.00098 0.00065 -0.00033 1.89864 A30 1.91769 0.00022 -0.00118 0.00251 0.00133 1.91902 A31 1.91085 0.00026 -0.00043 0.00178 0.00133 1.91218 A32 1.91264 -0.00001 -0.00449 0.00234 -0.00234 1.91030 A33 1.98535 -0.00023 0.00406 -0.00662 -0.00256 1.98279 A34 1.95967 -0.00021 -0.00376 -0.00333 -0.00721 1.95246 A35 1.83572 -0.00051 -0.00008 -0.00231 -0.00243 1.83329 A36 1.85930 0.00068 0.00523 0.00783 0.01316 1.87246 A37 1.91085 0.00026 -0.00043 0.00177 0.00133 1.91218 A38 1.91264 -0.00001 -0.00449 0.00234 -0.00234 1.91030 A39 1.98535 -0.00023 0.00406 -0.00662 -0.00256 1.98279 A40 1.95967 -0.00021 -0.00376 -0.00333 -0.00721 1.95246 A41 1.83572 -0.00051 -0.00008 -0.00231 -0.00243 1.83329 A42 1.85930 0.00068 0.00523 0.00783 0.01316 1.87246 A43 1.94143 -0.00237 -0.00876 -0.02285 -0.03159 1.90984 A44 1.92144 0.00036 0.00111 0.00521 0.00626 1.92770 A45 1.92144 0.00036 0.00111 0.00521 0.00626 1.92770 A46 1.89544 0.00032 0.00255 0.00481 0.00720 1.90265 A47 1.89545 0.00032 0.00255 0.00480 0.00720 1.90265 A48 1.88751 0.00111 0.00196 0.00350 0.00539 1.89290 A49 1.90330 -0.00007 -0.00086 -0.00149 -0.00231 1.90098 A50 1.90330 -0.00007 -0.00086 -0.00149 -0.00231 1.90098 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13030 0.00014 -0.00062 0.00633 0.00569 -3.12461 D3 3.13030 -0.00014 0.00061 -0.00633 -0.00569 3.12461 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.01157 -0.00025 0.00089 -0.00419 -0.00330 1.00827 D6 -3.13069 -0.00009 0.00146 -0.00192 -0.00048 -3.13117 D7 -1.02801 -0.00005 0.00034 -0.00081 -0.00051 -1.02852 D8 -2.11918 -0.00009 0.00037 0.00197 0.00238 -2.11680 D9 0.02174 0.00007 0.00094 0.00425 0.00520 0.02694 D10 2.12443 0.00011 -0.00018 0.00535 0.00516 2.12959 D11 -1.01157 0.00025 -0.00089 0.00419 0.00330 -1.00827 D12 3.13069 0.00009 -0.00146 0.00192 0.00048 3.13117 D13 1.02801 0.00005 -0.00034 0.00081 0.00051 1.02852 D14 2.11918 0.00009 -0.00037 -0.00197 -0.00238 2.11680 D15 -0.02174 -0.00007 -0.00094 -0.00425 -0.00520 -0.02694 D16 -2.12443 -0.00011 0.00018 -0.00535 -0.00516 -2.12959 D17 0.96043 -0.00026 0.00062 -0.00458 -0.00394 0.95649 D18 3.09708 -0.00055 0.00148 -0.01249 -0.01100 3.08608 D19 -1.16136 -0.00019 0.00085 -0.00625 -0.00540 -1.16676 D20 3.11789 0.00012 0.00000 0.00029 0.00031 3.11820 D21 -1.02864 -0.00018 0.00086 -0.00762 -0.00675 -1.03540 D22 0.99610 0.00019 0.00023 -0.00138 -0.00115 0.99494 D23 -1.05475 0.00043 -0.00187 0.00388 0.00203 -1.05272 D24 1.08191 0.00014 -0.00101 -0.00403 -0.00504 1.07687 D25 3.10665 0.00050 -0.00164 0.00221 0.00056 3.10721 D26 -0.97586 -0.00008 0.00007 0.00038 0.00042 -0.97545 D27 1.18061 -0.00018 -0.00824 -0.00106 -0.00925 1.17136 D28 -3.02368 0.00053 -0.00203 0.00622 0.00418 -3.01950 D29 1.05566 -0.00034 0.00235 -0.00419 -0.00185 1.05381 D30 -3.07105 -0.00044 -0.00596 -0.00563 -0.01151 -3.08256 D31 -0.99215 0.00027 0.00025 0.00166 0.00191 -0.99024 D32 -3.10664 -0.00020 0.00144 -0.00210 -0.00068 -3.10731 D33 -0.95016 -0.00030 -0.00687 -0.00354 -0.01034 -0.96050 D34 1.12874 0.00041 -0.00066 0.00375 0.00309 1.13182 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.11095 -0.00037 -0.00010 -0.00778 -0.00788 2.10306 D37 -2.09725 -0.00032 0.00186 -0.00716 -0.00530 -2.10255 D38 -2.11094 0.00037 0.00010 0.00777 0.00788 -2.10306 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07499 0.00005 0.00196 0.00061 0.00258 2.07757 D41 2.09726 0.00032 -0.00186 0.00716 0.00529 2.10255 D42 -2.07498 -0.00005 -0.00196 -0.00062 -0.00259 -2.07757 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.96043 0.00026 -0.00062 0.00458 0.00394 -0.95649 D45 -3.11789 -0.00012 0.00000 -0.00029 -0.00030 -3.11820 D46 1.05474 -0.00043 0.00187 -0.00388 -0.00202 1.05272 D47 -3.09709 0.00055 -0.00148 0.01249 0.01100 -3.08609 D48 1.02864 0.00018 -0.00086 0.00762 0.00676 1.03540 D49 -1.08191 -0.00014 0.00101 0.00403 0.00504 -1.07687 D50 1.16136 0.00019 -0.00085 0.00625 0.00540 1.16676 D51 -0.99610 -0.00019 -0.00022 0.00138 0.00116 -0.99494 D52 -3.10665 -0.00050 0.00164 -0.00221 -0.00056 -3.10721 D53 0.97586 0.00008 -0.00007 -0.00038 -0.00042 0.97545 D54 -1.18061 0.00018 0.00824 0.00106 0.00925 -1.17136 D55 3.02368 -0.00053 0.00203 -0.00622 -0.00418 3.01950 D56 -1.05566 0.00034 -0.00235 0.00419 0.00185 -1.05381 D57 3.07105 0.00044 0.00596 0.00563 0.01151 3.08256 D58 0.99215 -0.00027 -0.00025 -0.00166 -0.00192 0.99024 D59 3.10664 0.00020 -0.00144 0.00210 0.00068 3.10731 D60 0.95016 0.00030 0.00687 0.00354 0.01034 0.96050 D61 -1.12873 -0.00041 0.00066 -0.00375 -0.00309 -1.13182 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12851 0.00003 -0.00890 0.00199 -0.00687 2.12164 D64 -2.13966 0.00044 -0.00455 0.00830 0.00377 -2.13589 D65 -2.12851 -0.00003 0.00890 -0.00199 0.00687 -2.12164 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.01502 0.00041 0.00435 0.00632 0.01064 2.02566 D68 2.13966 -0.00044 0.00455 -0.00830 -0.00377 2.13589 D69 -2.01502 -0.00041 -0.00435 -0.00632 -0.01064 -2.02566 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.89742 -0.00013 0.00193 -0.00930 -0.00734 1.89008 D72 -0.19347 0.00002 0.00028 -0.00621 -0.00593 -0.19940 D73 -2.27671 0.00019 0.00214 -0.00501 -0.00273 -2.27944 D74 -1.89742 0.00013 -0.00193 0.00930 0.00734 -1.89008 D75 0.19347 -0.00002 -0.00028 0.00621 0.00593 0.19940 D76 2.27671 -0.00019 -0.00214 0.00501 0.00274 2.27944 D77 -1.77814 -0.00107 -0.00317 -0.00002 -0.00323 -1.78137 D78 2.37561 0.00142 0.00531 0.02186 0.02726 2.40288 D79 0.32177 0.00026 -0.00002 0.01159 0.01161 0.33338 D80 1.77814 0.00107 0.00317 0.00002 0.00323 1.78137 D81 -2.37561 -0.00142 -0.00531 -0.02186 -0.02726 -2.40288 D82 -0.32177 -0.00026 0.00002 -0.01159 -0.01161 -0.33338 Item Value Threshold Converged? Maximum Force 0.005150 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.056130 0.001800 NO RMS Displacement 0.008375 0.001200 NO Predicted change in Energy=-3.504122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014475 0.669314 -0.666108 2 6 0 2.014474 -0.669317 -0.666108 3 6 0 0.791034 -1.294746 -0.027202 4 6 0 0.690558 -0.777232 1.434101 5 6 0 0.690559 0.777231 1.434102 6 6 0 0.791035 1.294744 -0.027201 7 1 0 0.816706 -2.386542 -0.052471 8 1 0 2.819576 -1.277573 -1.069299 9 1 0 2.819577 1.277570 -1.069299 10 1 0 -0.219831 -1.176334 1.889257 11 1 0 1.532497 -1.169483 2.010608 12 1 0 -0.219828 1.176334 1.889259 13 1 0 1.532501 1.169480 2.010607 14 1 0 0.816708 2.386541 -0.052470 15 6 0 -0.431707 -0.775930 -0.825487 16 6 0 -0.431706 0.775930 -0.825487 17 6 0 -2.291028 0.000001 0.312273 18 1 0 -0.403773 -1.183071 -1.839545 19 1 0 -0.403771 1.183072 -1.839545 20 1 0 -2.166798 0.000001 1.406625 21 1 0 -3.358951 0.000002 0.066719 22 8 0 -1.688425 -1.146961 -0.253202 23 8 0 -1.688424 1.146963 -0.253202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338631 0.000000 3 C 2.400529 1.515311 0.000000 4 C 2.873348 2.485011 1.553487 0.000000 5 C 2.485011 2.873348 2.537437 1.554463 0.000000 6 C 1.515311 2.400529 2.589490 2.537437 1.553487 7 H 3.339080 2.181757 1.092390 2.194467 3.497895 8 H 2.145022 1.086613 2.280623 3.324165 3.875815 9 H 1.086613 2.145022 3.437697 3.875815 3.324165 10 H 3.863733 3.432066 2.169950 1.093278 2.202815 11 H 3.283030 2.765371 2.172125 1.093199 2.197934 12 H 3.432066 3.863733 3.286472 2.202814 1.093278 13 H 2.765369 3.283028 3.282506 2.197934 1.093198 14 H 2.181757 3.339081 3.681462 3.497895 2.194467 15 C 2.845688 2.453686 1.549686 2.522939 2.962690 16 C 2.453686 2.845688 2.533782 2.962690 2.522940 17 C 4.465710 4.465710 3.360166 3.279092 3.279092 18 H 3.264385 2.736570 2.173619 3.475489 3.969522 19 H 2.736570 3.264385 3.294196 3.969522 3.475489 20 H 4.714578 4.714578 3.532846 2.961306 2.961306 21 H 5.464314 5.464314 4.348284 4.344232 4.344233 22 O 4.144975 3.756342 2.494120 2.939941 3.494149 23 O 3.756341 4.144975 3.487224 3.494149 2.939942 6 7 8 9 10 6 C 0.000000 7 H 3.681462 0.000000 8 H 3.437697 2.505043 0.000000 9 H 2.280624 4.297807 2.555142 0.000000 10 H 3.286471 2.511836 4.242794 4.900275 0.000000 11 H 3.282507 2.499976 3.339773 4.138897 1.756539 12 H 2.169951 4.187935 4.900276 4.242794 2.352668 13 H 2.172124 4.173001 4.138895 3.339771 2.930569 14 H 1.092390 4.773082 4.297807 2.505043 4.187934 15 C 2.533782 2.179487 3.298777 3.853200 2.752282 16 C 1.549686 3.486734 3.853200 3.298777 3.350532 17 C 3.360166 3.935306 5.446027 5.446026 2.856659 18 H 3.294196 2.476195 3.315446 4.127713 3.733342 19 H 2.173619 4.174367 4.127713 3.315446 4.416400 20 H 3.532846 4.089724 5.711946 5.711945 2.325377 21 H 4.348284 4.811020 6.410689 6.410689 3.815690 22 O 3.487224 2.802238 4.583137 5.183286 2.597646 23 O 2.494120 4.336084 5.183286 4.583137 3.484911 11 12 13 14 15 11 H 0.000000 12 H 2.930568 0.000000 13 H 2.338963 1.756539 0.000000 14 H 4.173002 2.511836 2.499976 0.000000 15 C 3.472236 3.350534 3.960576 3.486734 0.000000 16 C 3.960576 2.752283 3.472236 2.179486 1.551860 17 C 4.344120 2.856661 4.344121 3.935306 2.313793 18 H 4.309641 4.416402 4.909920 4.174367 1.093095 19 H 4.909921 3.733344 4.309640 2.476195 2.206078 20 H 3.926484 2.325379 3.926485 4.089724 2.931712 21 H 5.391908 3.815692 5.391909 4.811019 3.157033 22 O 3.936964 3.484913 4.567833 4.336084 1.429866 23 O 4.567832 2.597648 3.936965 2.802237 2.367354 16 17 18 19 20 16 C 0.000000 17 C 2.313793 0.000000 18 H 2.206078 3.097049 0.000000 19 H 1.093095 3.097049 2.366143 0.000000 20 H 2.931712 1.101381 3.878858 3.878858 0.000000 21 H 3.157033 1.095791 3.710335 3.710335 1.793482 22 O 2.367354 1.413653 2.041597 3.097721 2.073497 23 O 1.429865 1.413653 3.097721 2.041597 2.073497 21 22 23 21 H 0.000000 22 O 2.051470 0.000000 23 O 2.051470 2.293924 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 -2.020947 -0.669316 -0.664068 2 6 0 -2.020947 0.669315 -0.664068 3 6 0 -0.796261 1.294745 -0.027554 4 6 0 -0.692929 0.777232 1.433550 5 6 0 -0.692929 -0.777231 1.433550 6 6 0 -0.796261 -1.294745 -0.027554 7 1 0 -0.821983 2.386541 -0.052773 8 1 0 -2.826835 1.277571 -1.065685 9 1 0 -2.826835 -1.277571 -1.065685 10 1 0 0.218348 1.176334 1.886925 11 1 0 -1.533740 1.169482 2.011701 12 1 0 0.218346 -1.176334 1.886927 13 1 0 -1.533742 -1.169481 2.011699 14 1 0 -0.821983 -2.386541 -0.052772 15 6 0 0.424918 0.775930 -0.828228 16 6 0 0.424918 -0.775930 -0.828228 17 6 0 2.286459 0.000000 0.305896 18 1 0 0.395001 1.183071 -1.842229 19 1 0 0.395001 -1.183072 -1.842229 20 1 0 2.164369 0.000000 1.400489 21 1 0 3.353901 0.000000 0.058256 22 8 0 1.682752 1.146962 -0.258400 23 8 0 1.682752 -1.146962 -0.258400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122732 1.1834687 1.0840639 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.2156391779 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= 225 RedAO= T EigKep= 6.90D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\ex2_exo_pdt_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000472 0.000000 Ang= -0.05 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=329173426. 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) = -500.601649046 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 -0.000000583 0.001036152 0.000236016 2 6 -0.000000572 -0.001036142 0.000236038 3 6 0.001103065 0.000632016 -0.000422984 4 6 0.000144658 0.000281271 -0.000136792 5 6 0.000144679 -0.000281297 -0.000136818 6 6 0.001103095 -0.000632057 -0.000422952 7 1 -0.000152363 -0.000625200 0.000175147 8 1 -0.000142815 0.000420426 0.000021779 9 1 -0.000142817 -0.000420412 0.000021776 10 1 -0.000394652 -0.000113765 0.000211588 11 1 0.000347746 -0.000000521 0.000076494 12 1 -0.000394666 0.000113788 0.000211550 13 1 0.000347751 0.000000527 0.000076550 14 1 -0.000152340 0.000625243 0.000175144 15 6 -0.000854326 -0.001318385 0.000972525 16 6 -0.000854284 0.001318326 0.000972550 17 6 -0.000245394 -0.000000046 -0.000625962 18 1 -0.000102704 -0.000269129 -0.000620839 19 1 -0.000102712 0.000269139 -0.000620870 20 1 0.000015488 0.000000000 0.000813953 21 1 -0.000816946 0.000000003 0.000058177 22 8 0.000575369 0.001326363 -0.000636033 23 8 0.000575323 -0.001326299 -0.000636036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326363 RMS 0.000572196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000848085 RMS 0.000280709 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.62D-04 DEPred=-3.50D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.63D-02 DXNew= 8.4853D-01 2.5904D-01 Trust test= 1.03D+00 RLast= 8.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01127 0.01275 0.01608 Eigenvalues --- 0.01830 0.01965 0.02787 0.03132 0.03617 Eigenvalues --- 0.04187 0.04409 0.04461 0.04930 0.04962 Eigenvalues --- 0.05196 0.05204 0.05542 0.06548 0.06889 Eigenvalues --- 0.07435 0.07645 0.07759 0.07800 0.08199 Eigenvalues --- 0.08420 0.08740 0.08848 0.10178 0.10268 Eigenvalues --- 0.11828 0.12032 0.12235 0.14984 0.15985 Eigenvalues --- 0.16303 0.19026 0.20816 0.23684 0.24180 Eigenvalues --- 0.25526 0.25779 0.27255 0.27753 0.27805 Eigenvalues --- 0.30072 0.32661 0.32907 0.32949 0.32949 Eigenvalues --- 0.33108 0.33159 0.33257 0.33287 0.33744 Eigenvalues --- 0.34423 0.35749 0.36085 0.36215 0.36666 Eigenvalues --- 0.38200 0.39335 0.51292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.61315324D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04148 -0.04148 Iteration 1 RMS(Cart)= 0.00445192 RMS(Int)= 0.00000681 Iteration 2 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52965 0.00052 0.00019 0.00116 0.00134 2.53099 R2 2.86352 -0.00026 -0.00026 -0.00095 -0.00121 2.86231 R3 2.05340 -0.00035 0.00005 -0.00082 -0.00077 2.05263 R4 2.86352 -0.00026 -0.00026 -0.00095 -0.00121 2.86231 R5 2.05340 -0.00035 0.00005 -0.00082 -0.00077 2.05263 R6 2.93567 0.00017 0.00019 0.00070 0.00089 2.93655 R7 2.06432 0.00062 -0.00004 0.00165 0.00161 2.06593 R8 2.92848 0.00079 -0.00002 0.00289 0.00287 2.93135 R9 2.93751 -0.00007 0.00012 -0.00026 -0.00014 2.93737 R10 2.06600 0.00046 -0.00010 0.00116 0.00106 2.06706 R11 2.06585 0.00031 -0.00007 0.00073 0.00066 2.06651 R12 2.93567 0.00017 0.00019 0.00070 0.00089 2.93655 R13 2.06600 0.00046 -0.00010 0.00116 0.00106 2.06706 R14 2.06585 0.00031 -0.00007 0.00073 0.00066 2.06651 R15 2.06432 0.00062 -0.00004 0.00165 0.00161 2.06593 R16 2.92848 0.00079 -0.00002 0.00289 0.00287 2.93135 R17 2.93259 0.00081 0.00020 0.00307 0.00326 2.93585 R18 2.06565 0.00067 -0.00003 0.00185 0.00182 2.06747 R19 2.70205 -0.00045 -0.00063 -0.00179 -0.00242 2.69963 R20 2.06565 0.00067 -0.00003 0.00185 0.00182 2.06747 R21 2.70205 -0.00045 -0.00063 -0.00179 -0.00242 2.69963 R22 2.08131 0.00081 0.00029 0.00268 0.00297 2.08428 R23 2.07074 0.00078 0.00016 0.00242 0.00259 2.07333 R24 2.67142 -0.00018 -0.00062 -0.00128 -0.00191 2.66951 R25 2.67142 -0.00018 -0.00062 -0.00128 -0.00191 2.66951 A1 1.99626 0.00005 0.00010 0.00030 0.00040 1.99666 A2 2.16491 -0.00030 -0.00046 -0.00256 -0.00302 2.16189 A3 2.12189 0.00026 0.00036 0.00228 0.00264 2.12453 A4 1.99626 0.00005 0.00010 0.00030 0.00040 1.99666 A5 2.16491 -0.00030 -0.00046 -0.00256 -0.00302 2.16189 A6 2.12189 0.00026 0.00036 0.00228 0.00264 2.12453 A7 1.88740 -0.00024 0.00002 -0.00147 -0.00145 1.88595 A8 1.96469 0.00014 0.00012 0.00197 0.00209 1.96678 A9 1.85633 0.00006 -0.00021 0.00028 0.00007 1.85640 A10 1.93502 -0.00004 0.00002 -0.00151 -0.00149 1.93353 A11 1.89864 0.00019 -0.00001 0.00118 0.00117 1.89980 A12 1.91902 -0.00010 0.00006 -0.00038 -0.00033 1.91870 A13 1.91042 0.00009 0.00004 0.00032 0.00036 1.91078 A14 1.90061 0.00003 -0.00020 0.00087 0.00066 1.90127 A15 1.90363 -0.00006 0.00019 -0.00100 -0.00081 1.90282 A16 1.94448 -0.00008 -0.00015 0.00018 0.00002 1.94451 A17 1.93779 -0.00005 -0.00007 -0.00145 -0.00152 1.93627 A18 1.86585 0.00007 0.00020 0.00111 0.00131 1.86716 A19 1.91042 0.00009 0.00004 0.00032 0.00036 1.91078 A20 1.94448 -0.00008 -0.00015 0.00018 0.00002 1.94451 A21 1.93779 -0.00005 -0.00007 -0.00145 -0.00152 1.93627 A22 1.90061 0.00003 -0.00020 0.00086 0.00066 1.90127 A23 1.90363 -0.00006 0.00019 -0.00100 -0.00081 1.90282 A24 1.86585 0.00007 0.00020 0.00111 0.00131 1.86716 A25 1.88740 -0.00024 0.00002 -0.00147 -0.00145 1.88595 A26 1.96469 0.00014 0.00012 0.00197 0.00209 1.96678 A27 1.85633 0.00006 -0.00021 0.00028 0.00007 1.85640 A28 1.93502 -0.00004 0.00002 -0.00151 -0.00149 1.93353 A29 1.89864 0.00019 -0.00001 0.00118 0.00117 1.89980 A30 1.91902 -0.00010 0.00006 -0.00038 -0.00033 1.91870 A31 1.91218 -0.00014 0.00005 -0.00055 -0.00050 1.91168 A32 1.91030 -0.00011 -0.00010 -0.00096 -0.00106 1.90924 A33 1.98279 0.00068 -0.00011 0.00566 0.00555 1.98834 A34 1.95246 0.00016 -0.00030 -0.00113 -0.00144 1.95103 A35 1.83329 -0.00041 -0.00010 -0.00177 -0.00188 1.83141 A36 1.87246 -0.00017 0.00055 -0.00124 -0.00070 1.87176 A37 1.91218 -0.00014 0.00005 -0.00055 -0.00050 1.91168 A38 1.91030 -0.00011 -0.00010 -0.00096 -0.00106 1.90924 A39 1.98279 0.00068 -0.00011 0.00566 0.00555 1.98834 A40 1.95246 0.00016 -0.00030 -0.00113 -0.00144 1.95103 A41 1.83329 -0.00041 -0.00010 -0.00177 -0.00188 1.83141 A42 1.87246 -0.00017 0.00055 -0.00124 -0.00070 1.87176 A43 1.90984 -0.00017 -0.00131 -0.00273 -0.00404 1.90580 A44 1.92770 0.00015 0.00026 0.00034 0.00060 1.92830 A45 1.92770 0.00015 0.00026 0.00034 0.00060 1.92830 A46 1.90265 0.00034 0.00030 0.00267 0.00297 1.90562 A47 1.90265 0.00034 0.00030 0.00267 0.00297 1.90562 A48 1.89290 -0.00082 0.00022 -0.00322 -0.00300 1.88991 A49 1.90098 0.00085 -0.00010 0.00374 0.00365 1.90463 A50 1.90098 0.00085 -0.00010 0.00374 0.00365 1.90463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12461 0.00003 0.00024 -0.00139 -0.00116 -3.12577 D3 3.12461 -0.00003 -0.00024 0.00139 0.00116 3.12577 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00827 0.00002 -0.00014 0.00048 0.00034 1.00862 D6 -3.13117 -0.00011 -0.00002 -0.00118 -0.00120 -3.13237 D7 -1.02852 -0.00011 -0.00002 -0.00031 -0.00033 -1.02885 D8 -2.11680 0.00006 0.00010 -0.00082 -0.00072 -2.11752 D9 0.02694 -0.00007 0.00022 -0.00248 -0.00226 0.02468 D10 2.12959 -0.00008 0.00021 -0.00161 -0.00140 2.12819 D11 -1.00827 -0.00002 0.00014 -0.00048 -0.00034 -1.00862 D12 3.13117 0.00011 0.00002 0.00118 0.00120 3.13237 D13 1.02852 0.00011 0.00002 0.00031 0.00033 1.02885 D14 2.11680 -0.00006 -0.00010 0.00082 0.00072 2.11752 D15 -0.02694 0.00007 -0.00022 0.00248 0.00226 -0.02468 D16 -2.12959 0.00008 -0.00021 0.00161 0.00140 -2.12819 D17 0.95649 0.00004 -0.00016 0.00039 0.00023 0.95672 D18 3.08608 0.00002 -0.00046 0.00136 0.00090 3.08699 D19 -1.16676 0.00009 -0.00022 0.00261 0.00239 -1.16438 D20 3.11820 0.00002 0.00001 0.00088 0.00089 3.11909 D21 -1.03540 0.00001 -0.00028 0.00184 0.00156 -1.03383 D22 0.99494 0.00007 -0.00005 0.00309 0.00305 0.99799 D23 -1.05272 0.00000 0.00008 0.00022 0.00031 -1.05241 D24 1.07687 -0.00002 -0.00021 0.00119 0.00098 1.07785 D25 3.10721 0.00005 0.00002 0.00244 0.00247 3.10968 D26 -0.97545 0.00001 0.00002 0.00022 0.00023 -0.97521 D27 1.17136 0.00004 -0.00038 -0.00218 -0.00257 1.16880 D28 -3.01950 0.00020 0.00017 -0.00071 -0.00054 -3.02004 D29 1.05381 -0.00014 -0.00008 -0.00077 -0.00084 1.05297 D30 -3.08256 -0.00011 -0.00048 -0.00316 -0.00364 -3.08620 D31 -0.99024 0.00005 0.00008 -0.00169 -0.00161 -0.99185 D32 -3.10731 -0.00014 -0.00003 -0.00212 -0.00214 -3.10945 D33 -0.96050 -0.00010 -0.00043 -0.00451 -0.00494 -0.96544 D34 1.13182 0.00005 0.00013 -0.00304 -0.00291 1.12891 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10306 0.00005 -0.00033 0.00141 0.00108 2.10414 D37 -2.10255 0.00005 -0.00022 0.00196 0.00174 -2.10081 D38 -2.10306 -0.00005 0.00033 -0.00141 -0.00108 -2.10414 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07757 0.00000 0.00011 0.00055 0.00066 2.07823 D41 2.10255 -0.00005 0.00022 -0.00196 -0.00174 2.10082 D42 -2.07757 0.00000 -0.00011 -0.00055 -0.00066 -2.07823 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95649 -0.00004 0.00016 -0.00039 -0.00023 -0.95672 D45 -3.11820 -0.00002 -0.00001 -0.00088 -0.00089 -3.11909 D46 1.05272 0.00000 -0.00008 -0.00022 -0.00031 1.05241 D47 -3.08609 -0.00002 0.00046 -0.00136 -0.00090 -3.08699 D48 1.03540 -0.00001 0.00028 -0.00184 -0.00156 1.03383 D49 -1.07687 0.00002 0.00021 -0.00119 -0.00098 -1.07785 D50 1.16676 -0.00009 0.00022 -0.00261 -0.00238 1.16437 D51 -0.99494 -0.00007 0.00005 -0.00309 -0.00305 -0.99799 D52 -3.10721 -0.00005 -0.00002 -0.00244 -0.00246 -3.10968 D53 0.97545 -0.00001 -0.00002 -0.00022 -0.00023 0.97521 D54 -1.17136 -0.00004 0.00038 0.00218 0.00257 -1.16880 D55 3.01950 -0.00020 -0.00017 0.00071 0.00054 3.02004 D56 -1.05381 0.00014 0.00008 0.00077 0.00084 -1.05297 D57 3.08256 0.00011 0.00048 0.00316 0.00364 3.08620 D58 0.99024 -0.00005 -0.00008 0.00169 0.00161 0.99185 D59 3.10731 0.00014 0.00003 0.00212 0.00214 3.10945 D60 0.96050 0.00010 0.00043 0.00451 0.00494 0.96544 D61 -1.13182 -0.00005 -0.00013 0.00304 0.00291 -1.12891 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12164 -0.00013 -0.00028 -0.00234 -0.00263 2.11901 D64 -2.13589 -0.00049 0.00016 -0.00540 -0.00524 -2.14113 D65 -2.12164 0.00013 0.00028 0.00234 0.00263 -2.11902 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02566 -0.00036 0.00044 -0.00306 -0.00261 2.02304 D68 2.13589 0.00049 -0.00016 0.00540 0.00524 2.14113 D69 -2.02566 0.00036 -0.00044 0.00306 0.00261 -2.02304 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.89008 -0.00007 -0.00030 0.00212 0.00182 1.89190 D72 -0.19940 -0.00001 -0.00025 0.00080 0.00056 -0.19884 D73 -2.27944 0.00010 -0.00011 0.00360 0.00349 -2.27595 D74 -1.89008 0.00007 0.00030 -0.00212 -0.00182 -1.89190 D75 0.19940 0.00001 0.00025 -0.00080 -0.00056 0.19884 D76 2.27944 -0.00010 0.00011 -0.00360 -0.00349 2.27595 D77 -1.78137 0.00009 -0.00013 -0.00056 -0.00070 -1.78207 D78 2.40288 -0.00002 0.00113 0.00090 0.00203 2.40491 D79 0.33338 -0.00015 0.00048 -0.00198 -0.00150 0.33189 D80 1.78137 -0.00009 0.00013 0.00056 0.00070 1.78207 D81 -2.40288 0.00002 -0.00113 -0.00090 -0.00203 -2.40491 D82 -0.33338 0.00015 -0.00048 0.00198 0.00150 -0.33189 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.025486 0.001800 NO RMS Displacement 0.004449 0.001200 NO Predicted change in Energy=-3.075816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013960 0.669670 -0.665752 2 6 0 2.013960 -0.669672 -0.665752 3 6 0 0.792056 -1.295389 -0.025706 4 6 0 0.695336 -0.777195 1.436108 5 6 0 0.695337 0.777193 1.436109 6 6 0 0.792057 1.295388 -0.025706 7 1 0 0.816654 -2.388103 -0.049097 8 1 0 2.819424 -1.274977 -1.071550 9 1 0 2.819426 1.274973 -1.071550 10 1 0 -0.213838 -1.176527 1.894826 11 1 0 1.540523 -1.168017 2.009490 12 1 0 -0.213836 1.176526 1.894827 13 1 0 1.540525 1.168014 2.009490 14 1 0 0.816656 2.388102 -0.049097 15 6 0 -0.433092 -0.776793 -0.823397 16 6 0 -0.433091 0.776793 -0.823397 17 6 0 -2.298435 0.000001 0.306214 18 1 0 -0.403707 -1.182834 -1.838890 19 1 0 -0.403706 1.182835 -1.838890 20 1 0 -2.180285 0.000001 1.402818 21 1 0 -3.367280 0.000002 0.058567 22 8 0 -1.691593 -1.144904 -0.256368 23 8 0 -1.691592 1.144906 -0.256368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339342 0.000000 3 C 2.400868 1.514672 0.000000 4 C 2.872282 2.483576 1.553957 0.000000 5 C 2.483576 2.872282 2.538081 1.554388 0.000000 6 C 1.514672 2.400868 2.590778 2.538081 1.553957 7 H 3.341224 2.183302 1.093241 2.194443 3.498522 8 H 2.143617 1.086204 2.281322 3.323837 3.874468 9 H 1.086204 2.143617 3.436682 3.874468 3.323837 10 H 3.863688 3.431697 2.171266 1.093839 2.203189 11 H 3.279963 2.762139 2.172200 1.093550 2.197032 12 H 3.431697 3.863688 3.287953 2.203189 1.093839 13 H 2.762139 3.279963 3.281858 2.197032 1.093550 14 H 2.183302 3.341224 3.683648 3.498522 2.194443 15 C 2.846958 2.454462 1.551206 2.525612 2.965399 16 C 2.454462 2.846958 2.535988 2.965399 2.525612 17 C 4.471010 4.471010 3.367394 3.292926 3.292926 18 H 3.263915 2.735818 2.174892 3.478226 3.971804 19 H 2.735818 3.263915 3.295312 3.971804 3.478226 20 H 4.724313 4.724313 3.543096 2.978982 2.978982 21 H 5.470909 5.470909 4.357203 4.359645 4.359645 22 O 4.146251 3.758266 2.498872 2.949087 3.500910 23 O 3.758266 4.146251 3.489520 3.500910 2.949088 6 7 8 9 10 6 C 0.000000 7 H 3.683648 0.000000 8 H 3.436682 2.509093 0.000000 9 H 2.281322 4.298213 2.549950 0.000000 10 H 3.287952 2.511706 4.243790 4.899992 0.000000 11 H 3.281858 2.500076 3.337640 4.134804 1.758124 12 H 2.171266 4.188953 4.899992 4.243790 2.353053 13 H 2.172200 4.172259 4.134803 3.337639 2.930496 14 H 1.093241 4.776205 4.298213 2.509093 4.188953 15 C 2.535988 2.181221 3.299792 3.853595 2.756193 16 C 1.551206 3.489695 3.853595 3.299792 3.354440 17 C 3.367394 3.941201 5.451265 5.451265 2.872883 18 H 3.295312 2.478974 3.314495 4.125314 3.738546 19 H 2.174892 4.176629 4.125314 3.314495 4.420778 20 H 3.543096 4.097895 5.722339 5.722338 2.343759 21 H 4.357203 4.818707 6.417012 6.417012 3.834093 22 O 3.489520 2.807099 4.585926 5.183591 2.610057 23 O 2.498872 4.337788 5.183591 4.585926 3.492913 11 12 13 14 15 11 H 0.000000 12 H 2.930496 0.000000 13 H 2.336031 1.758124 0.000000 14 H 4.172259 2.511706 2.500076 0.000000 15 C 3.474689 3.354440 3.962662 3.489694 0.000000 16 C 3.962662 2.756193 3.474689 2.181221 1.553586 17 C 4.359245 2.872883 4.359245 3.941201 2.314938 18 H 4.311645 4.420778 4.910862 4.176629 1.094056 19 H 4.910862 3.738547 4.311645 2.478974 2.207313 20 H 3.946737 2.343759 3.946737 4.097895 2.934643 21 H 5.408965 3.834093 5.408965 4.818707 3.160812 22 O 3.947306 3.492913 4.574963 4.337788 1.428585 23 O 4.574964 2.610058 3.947306 2.807099 2.366066 16 17 18 19 20 16 C 0.000000 17 C 2.314938 0.000000 18 H 2.207313 3.096864 0.000000 19 H 1.094056 3.096864 2.365670 0.000000 20 H 2.934643 1.102951 3.881237 3.881237 0.000000 21 H 3.160812 1.097159 3.712440 3.712440 1.793312 22 O 2.366066 1.412644 2.040702 3.095383 2.074253 23 O 1.428585 1.412644 3.095383 2.040702 2.074253 21 22 23 21 H 0.000000 22 O 2.053757 0.000000 23 O 2.053757 2.289809 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 -2.018872 -0.669671 -0.669820 2 6 0 -2.018872 0.669671 -0.669820 3 6 0 -0.797712 1.295389 -0.028356 4 6 0 -0.702688 0.777194 1.433570 5 6 0 -0.702688 -0.777194 1.433570 6 6 0 -0.797712 -1.295389 -0.028356 7 1 0 -0.822283 2.388102 -0.051776 8 1 0 -2.823865 1.274975 -1.076552 9 1 0 -2.823865 -1.274975 -1.076552 10 1 0 0.205952 1.176527 1.893342 11 1 0 -1.548540 1.168016 2.005971 12 1 0 0.205952 -1.176526 1.893343 13 1 0 -1.548541 -1.168015 2.005971 14 1 0 -0.822283 -2.388102 -0.051775 15 6 0 0.428361 0.776793 -0.824625 16 6 0 0.428361 -0.776793 -0.824625 17 6 0 2.292393 0.000000 0.307150 18 1 0 0.400155 1.182835 -1.840151 19 1 0 0.400155 -1.182835 -1.840151 20 1 0 2.172970 0.000000 1.403617 21 1 0 3.361524 0.000000 0.060744 22 8 0 1.686203 1.144905 -0.256136 23 8 0 1.686203 -1.144905 -0.256135 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0123900 1.1802808 1.0816977 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8485741545 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= 225 RedAO= T EigKep= 6.96D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\ex2_exo_pdt_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001384 0.000000 Ang= 0.16 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=329173426. 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) = -500.601675018 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 -0.000099002 0.000007845 0.000014541 2 6 -0.000098989 -0.000007837 0.000014545 3 6 0.000169330 0.000125534 -0.000053588 4 6 -0.000078416 0.000167751 -0.000141500 5 6 -0.000078421 -0.000167753 -0.000141512 6 6 0.000169357 -0.000125543 -0.000053578 7 1 -0.000030276 -0.000079996 0.000042156 8 1 -0.000055467 0.000050253 0.000019690 9 1 -0.000055467 -0.000050253 0.000019692 10 1 -0.000129914 -0.000010142 0.000078005 11 1 0.000036318 -0.000069013 0.000022161 12 1 -0.000129916 0.000010154 0.000077997 13 1 0.000036316 0.000069009 0.000022174 14 1 -0.000030278 0.000080001 0.000042157 15 6 -0.000186178 -0.000355490 0.000079719 16 6 -0.000186181 0.000355479 0.000079724 17 6 0.000017975 -0.000000014 0.000547394 18 1 -0.000017324 -0.000118260 -0.000052604 19 1 -0.000017324 0.000118262 -0.000052609 20 1 0.000141022 0.000000001 0.000024582 21 1 0.000103246 0.000000001 -0.000264411 22 8 0.000259794 -0.000244308 -0.000162367 23 8 0.000259791 0.000244321 -0.000162369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547394 RMS 0.000141924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348232 RMS 0.000090045 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.60D-05 DEPred=-3.08D-05 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 8.4853D-01 7.5097D-02 Trust test= 8.44D-01 RLast= 2.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01122 0.01274 0.01609 Eigenvalues --- 0.01827 0.01991 0.02938 0.03132 0.03612 Eigenvalues --- 0.04190 0.04417 0.04514 0.04910 0.04932 Eigenvalues --- 0.05185 0.05197 0.05690 0.06541 0.06901 Eigenvalues --- 0.07435 0.07645 0.07760 0.07808 0.08080 Eigenvalues --- 0.08173 0.08856 0.09443 0.10260 0.10284 Eigenvalues --- 0.11816 0.11998 0.12220 0.14561 0.15987 Eigenvalues --- 0.16323 0.19030 0.20978 0.24089 0.24192 Eigenvalues --- 0.25578 0.25781 0.27738 0.27807 0.28263 Eigenvalues --- 0.30298 0.32523 0.32907 0.32949 0.32953 Eigenvalues --- 0.33048 0.33136 0.33159 0.33287 0.33461 Eigenvalues --- 0.33865 0.35286 0.36075 0.36215 0.36237 Eigenvalues --- 0.38362 0.39337 0.51115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83135201D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85589 0.15936 -0.01525 Iteration 1 RMS(Cart)= 0.00204248 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53099 0.00003 -0.00013 -0.00001 -0.00013 2.53086 R2 2.86231 -0.00011 0.00008 -0.00054 -0.00046 2.86186 R3 2.05263 -0.00008 0.00013 -0.00035 -0.00022 2.05241 R4 2.86231 -0.00011 0.00008 -0.00054 -0.00046 2.86186 R5 2.05263 -0.00008 0.00013 -0.00035 -0.00022 2.05241 R6 2.93655 -0.00003 -0.00006 -0.00002 -0.00008 2.93648 R7 2.06593 0.00008 -0.00025 0.00053 0.00028 2.06621 R8 2.93135 -0.00020 -0.00042 0.00019 -0.00023 2.93112 R9 2.93737 -0.00008 0.00007 -0.00035 -0.00028 2.93709 R10 2.06706 0.00014 -0.00019 0.00063 0.00044 2.06750 R11 2.06651 0.00006 -0.00012 0.00032 0.00020 2.06671 R12 2.93655 -0.00003 -0.00006 -0.00002 -0.00008 2.93648 R13 2.06706 0.00014 -0.00019 0.00063 0.00044 2.06750 R14 2.06651 0.00006 -0.00012 0.00032 0.00020 2.06671 R15 2.06593 0.00008 -0.00025 0.00053 0.00028 2.06621 R16 2.93135 -0.00020 -0.00042 0.00019 -0.00023 2.93112 R17 2.93585 0.00035 -0.00040 0.00221 0.00182 2.93767 R18 2.06747 0.00009 -0.00027 0.00061 0.00034 2.06780 R19 2.69963 -0.00035 0.00012 -0.00085 -0.00073 2.69891 R20 2.06747 0.00009 -0.00027 0.00061 0.00034 2.06780 R21 2.69963 -0.00035 0.00012 -0.00085 -0.00073 2.69891 R22 2.08428 0.00004 -0.00032 0.00056 0.00024 2.08451 R23 2.07333 -0.00004 -0.00031 0.00035 0.00003 2.07336 R24 2.66951 0.00020 0.00005 0.00029 0.00034 2.66985 R25 2.66951 0.00020 0.00005 0.00029 0.00034 2.66985 A1 1.99666 0.00003 -0.00002 0.00017 0.00015 1.99680 A2 2.16189 -0.00002 0.00027 -0.00056 -0.00030 2.16159 A3 2.12453 0.00000 -0.00025 0.00040 0.00015 2.12468 A4 1.99666 0.00003 -0.00002 0.00017 0.00015 1.99680 A5 2.16189 -0.00002 0.00027 -0.00056 -0.00030 2.16159 A6 2.12453 0.00000 -0.00025 0.00040 0.00015 2.12468 A7 1.88595 0.00004 0.00022 0.00041 0.00062 1.88657 A8 1.96678 0.00004 -0.00026 0.00079 0.00054 1.96731 A9 1.85640 0.00002 -0.00009 0.00044 0.00035 1.85675 A10 1.93353 0.00000 0.00022 -0.00063 -0.00041 1.93313 A11 1.89980 -0.00010 -0.00017 -0.00087 -0.00104 1.89876 A12 1.91870 0.00000 0.00007 -0.00015 -0.00008 1.91861 A13 1.91078 0.00003 -0.00004 0.00014 0.00011 1.91088 A14 1.90127 0.00002 -0.00017 0.00039 0.00022 1.90149 A15 1.90282 -0.00004 0.00019 -0.00049 -0.00030 1.90252 A16 1.94451 -0.00001 -0.00006 -0.00028 -0.00034 1.94417 A17 1.93627 -0.00001 0.00019 0.00013 0.00033 1.93659 A18 1.86716 0.00000 -0.00011 0.00010 -0.00001 1.86714 A19 1.91078 0.00003 -0.00004 0.00014 0.00011 1.91088 A20 1.94451 -0.00001 -0.00006 -0.00028 -0.00034 1.94417 A21 1.93627 -0.00001 0.00019 0.00013 0.00033 1.93659 A22 1.90127 0.00002 -0.00017 0.00039 0.00022 1.90149 A23 1.90282 -0.00004 0.00019 -0.00049 -0.00030 1.90252 A24 1.86716 0.00000 -0.00011 0.00010 -0.00001 1.86714 A25 1.88595 0.00004 0.00022 0.00041 0.00062 1.88657 A26 1.96678 0.00004 -0.00026 0.00079 0.00054 1.96731 A27 1.85640 0.00002 -0.00009 0.00044 0.00035 1.85675 A28 1.93353 0.00000 0.00022 -0.00063 -0.00041 1.93313 A29 1.89980 -0.00010 -0.00017 -0.00087 -0.00104 1.89876 A30 1.91870 0.00000 0.00007 -0.00015 -0.00008 1.91861 A31 1.91168 -0.00003 0.00009 -0.00035 -0.00025 1.91142 A32 1.90924 0.00007 0.00012 0.00031 0.00042 1.90966 A33 1.98834 -0.00017 -0.00084 -0.00035 -0.00119 1.98715 A34 1.95103 0.00001 0.00010 0.00088 0.00098 1.95201 A35 1.83141 0.00009 0.00023 -0.00040 -0.00017 1.83124 A36 1.87176 0.00003 0.00030 -0.00008 0.00023 1.87199 A37 1.91168 -0.00003 0.00009 -0.00035 -0.00025 1.91142 A38 1.90924 0.00007 0.00012 0.00031 0.00042 1.90966 A39 1.98834 -0.00017 -0.00084 -0.00035 -0.00119 1.98715 A40 1.95103 0.00001 0.00010 0.00088 0.00098 1.95201 A41 1.83141 0.00009 0.00023 -0.00040 -0.00017 1.83124 A42 1.87176 0.00003 0.00030 -0.00008 0.00023 1.87199 A43 1.90580 0.00021 0.00010 0.00144 0.00154 1.90735 A44 1.92830 -0.00003 0.00001 0.00038 0.00039 1.92869 A45 1.92830 -0.00003 0.00001 0.00038 0.00039 1.92869 A46 1.90562 -0.00017 -0.00032 -0.00087 -0.00119 1.90443 A47 1.90562 -0.00017 -0.00032 -0.00087 -0.00119 1.90443 A48 1.88991 0.00019 0.00051 -0.00051 0.00001 1.88991 A49 1.90463 -0.00020 -0.00056 0.00026 -0.00030 1.90433 A50 1.90463 -0.00020 -0.00056 0.00026 -0.00030 1.90433 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12577 0.00003 0.00025 -0.00052 -0.00027 -3.12603 D3 3.12577 -0.00003 -0.00025 0.00052 0.00027 3.12603 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00862 -0.00009 -0.00010 -0.00060 -0.00070 1.00792 D6 -3.13237 -0.00004 0.00017 -0.00059 -0.00042 -3.13279 D7 -1.02885 0.00000 0.00004 -0.00002 0.00002 -1.02883 D8 -2.11752 -0.00006 0.00014 -0.00109 -0.00095 -2.11848 D9 0.02468 -0.00001 0.00041 -0.00109 -0.00068 0.02400 D10 2.12819 0.00003 0.00028 -0.00052 -0.00023 2.12796 D11 -1.00862 0.00009 0.00010 0.00060 0.00070 -1.00792 D12 3.13237 0.00004 -0.00017 0.00059 0.00042 3.13279 D13 1.02885 0.00000 -0.00004 0.00002 -0.00002 1.02883 D14 2.11752 0.00006 -0.00014 0.00109 0.00095 2.11848 D15 -0.02468 0.00001 -0.00041 0.00109 0.00068 -0.02400 D16 -2.12819 -0.00003 -0.00028 0.00052 0.00023 -2.12796 D17 0.95672 -0.00008 -0.00009 -0.00057 -0.00066 0.95606 D18 3.08699 -0.00005 -0.00030 -0.00058 -0.00088 3.08611 D19 -1.16438 -0.00006 -0.00043 -0.00052 -0.00094 -1.16532 D20 3.11909 0.00000 -0.00012 0.00029 0.00016 3.11925 D21 -1.03383 0.00002 -0.00033 0.00027 -0.00005 -1.03389 D22 0.99799 0.00001 -0.00046 0.00034 -0.00012 0.99787 D23 -1.05241 -0.00007 -0.00001 -0.00086 -0.00087 -1.05328 D24 1.07785 -0.00005 -0.00022 -0.00087 -0.00109 1.07677 D25 3.10968 -0.00006 -0.00035 -0.00080 -0.00115 3.10853 D26 -0.97521 0.00003 -0.00003 0.00028 0.00025 -0.97496 D27 1.16880 0.00007 0.00023 0.00135 0.00158 1.17038 D28 -3.02004 0.00004 0.00014 0.00124 0.00138 -3.01866 D29 1.05297 0.00004 0.00009 0.00055 0.00065 1.05362 D30 -3.08620 0.00007 0.00035 0.00163 0.00198 -3.08422 D31 -0.99185 0.00005 0.00026 0.00152 0.00178 -0.99007 D32 -3.10945 -0.00003 0.00030 -0.00086 -0.00057 -3.11002 D33 -0.96544 0.00001 0.00055 0.00021 0.00076 -0.96468 D34 1.12891 -0.00002 0.00047 0.00010 0.00056 1.12947 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10414 0.00004 -0.00028 0.00040 0.00013 2.10427 D37 -2.10081 0.00003 -0.00033 0.00043 0.00010 -2.10072 D38 -2.10414 -0.00004 0.00028 -0.00040 -0.00013 -2.10427 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07823 -0.00001 -0.00006 0.00003 -0.00003 2.07820 D41 2.10082 -0.00003 0.00033 -0.00043 -0.00010 2.10072 D42 -2.07823 0.00001 0.00006 -0.00003 0.00003 -2.07820 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95672 0.00008 0.00009 0.00057 0.00067 -0.95606 D45 -3.11909 0.00000 0.00012 -0.00028 -0.00016 -3.11925 D46 1.05241 0.00007 0.00001 0.00086 0.00087 1.05328 D47 -3.08699 0.00005 0.00030 0.00058 0.00088 -3.08611 D48 1.03383 -0.00002 0.00033 -0.00027 0.00005 1.03389 D49 -1.07785 0.00005 0.00022 0.00087 0.00109 -1.07677 D50 1.16437 0.00006 0.00043 0.00052 0.00094 1.16532 D51 -0.99799 -0.00001 0.00046 -0.00034 0.00012 -0.99787 D52 -3.10968 0.00006 0.00035 0.00080 0.00115 -3.10853 D53 0.97521 -0.00003 0.00003 -0.00028 -0.00025 0.97496 D54 -1.16880 -0.00007 -0.00023 -0.00135 -0.00158 -1.17038 D55 3.02004 -0.00004 -0.00014 -0.00124 -0.00138 3.01866 D56 -1.05297 -0.00004 -0.00009 -0.00055 -0.00065 -1.05362 D57 3.08620 -0.00007 -0.00035 -0.00163 -0.00198 3.08422 D58 0.99185 -0.00005 -0.00026 -0.00152 -0.00178 0.99007 D59 3.10945 0.00003 -0.00030 0.00086 0.00057 3.11002 D60 0.96544 -0.00001 -0.00055 -0.00021 -0.00076 0.96468 D61 -1.12891 0.00002 -0.00047 -0.00010 -0.00056 -1.12947 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.11901 0.00007 0.00027 0.00073 0.00101 2.12002 D64 -2.14113 0.00017 0.00081 0.00084 0.00166 -2.13947 D65 -2.11902 -0.00007 -0.00027 -0.00073 -0.00101 -2.12002 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02304 0.00010 0.00054 0.00011 0.00065 2.02369 D68 2.14113 -0.00017 -0.00081 -0.00084 -0.00166 2.13947 D69 -2.02304 -0.00010 -0.00054 -0.00011 -0.00065 -2.02369 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.89190 -0.00010 -0.00037 -0.00214 -0.00252 1.88938 D72 -0.19884 -0.00003 -0.00017 -0.00126 -0.00143 -0.20027 D73 -2.27595 -0.00010 -0.00054 -0.00203 -0.00258 -2.27853 D74 -1.89190 0.00010 0.00037 0.00214 0.00252 -1.88938 D75 0.19884 0.00003 0.00017 0.00126 0.00143 0.20027 D76 2.27595 0.00010 0.00054 0.00203 0.00258 2.27853 D77 -1.78207 0.00002 0.00005 0.00169 0.00174 -1.78033 D78 2.40491 -0.00011 0.00012 0.00023 0.00035 2.40526 D79 0.33189 0.00008 0.00039 0.00206 0.00246 0.33434 D80 1.78207 -0.00002 -0.00005 -0.00169 -0.00174 1.78033 D81 -2.40491 0.00011 -0.00012 -0.00023 -0.00035 -2.40526 D82 -0.33189 -0.00008 -0.00039 -0.00206 -0.00246 -0.33434 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.012719 0.001800 NO RMS Displacement 0.002043 0.001200 NO Predicted change in Energy=-3.847256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014239 0.669634 -0.665528 2 6 0 2.014238 -0.669637 -0.665529 3 6 0 0.792175 -1.295458 -0.026460 4 6 0 0.693018 -0.777120 1.435097 5 6 0 0.693019 0.777119 1.435098 6 6 0 0.792176 1.295457 -0.026459 7 1 0 0.816616 -2.388337 -0.049261 8 1 0 2.819944 -1.274610 -1.071029 9 1 0 2.819945 1.274606 -1.071029 10 1 0 -0.217180 -1.176190 1.892569 11 1 0 1.537278 -1.168314 2.009790 12 1 0 -0.217178 1.176190 1.892570 13 1 0 1.537279 1.168311 2.009790 14 1 0 0.816619 2.388335 -0.049261 15 6 0 -0.432737 -0.777273 -0.824543 16 6 0 -0.432736 0.777274 -0.824542 17 6 0 -2.294988 0.000001 0.308979 18 1 0 -0.404064 -1.184378 -1.839822 19 1 0 -0.404062 1.184379 -1.839822 20 1 0 -2.173555 0.000001 1.405350 21 1 0 -3.364205 0.000002 0.062867 22 8 0 -1.690192 -1.145051 -0.255949 23 8 0 -1.690191 1.145053 -0.255949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339271 0.000000 3 C 2.400716 1.514431 0.000000 4 C 2.872517 2.483909 1.553916 0.000000 5 C 2.483909 2.872517 2.538022 1.554239 0.000000 6 C 1.514431 2.400716 2.590914 2.538022 1.553916 7 H 3.341448 2.183578 1.093390 2.194223 3.498386 8 H 2.143286 1.086087 2.281098 3.324451 3.874799 9 H 1.086087 2.143286 3.436307 3.874799 3.324451 10 H 3.863957 3.432155 2.171565 1.094074 2.202989 11 H 3.280682 2.762879 2.172017 1.093653 2.197214 12 H 3.432155 3.863957 3.287934 2.202989 1.094074 13 H 2.762879 3.280682 3.282019 2.197214 1.093653 14 H 2.183578 3.341448 3.683945 3.498386 2.194223 15 C 2.847195 2.454498 1.551083 2.524539 2.964698 16 C 2.454498 2.847195 2.536446 2.964698 2.524539 17 C 4.468503 4.468503 3.364715 3.286373 3.286373 18 H 3.265657 2.737172 2.175226 3.477721 3.971922 19 H 2.737172 3.265657 3.296795 3.971922 3.477721 20 H 4.719593 4.719593 3.538904 2.970192 2.970192 21 H 5.468695 5.468695 4.354502 4.352930 4.352930 22 O 4.145317 3.757204 2.497485 2.945285 3.497724 23 O 3.757204 4.145317 3.488681 3.497724 2.945285 6 7 8 9 10 6 C 0.000000 7 H 3.683945 0.000000 8 H 3.436307 2.509525 0.000000 9 H 2.281098 4.298196 2.549216 0.000000 10 H 3.287934 2.511720 4.244611 4.900352 0.000000 11 H 3.282019 2.499500 3.338858 4.135763 1.758387 12 H 2.171565 4.188710 4.900352 4.244611 2.352380 13 H 2.172017 4.172384 4.135763 3.338858 2.930623 14 H 1.093390 4.776672 4.298196 2.509525 4.188710 15 C 2.536446 2.181162 3.299702 3.853687 2.754686 16 C 1.551083 3.490420 3.853687 3.299702 3.353384 17 C 3.364715 3.938855 5.448999 5.448999 2.865043 18 H 3.296795 2.479049 3.315631 4.126970 3.737076 19 H 2.175226 4.178571 4.126970 3.315631 4.420176 20 H 3.538904 4.094041 5.717702 5.717702 2.334140 21 H 4.354502 4.816223 6.415142 6.415142 3.825573 22 O 3.488681 2.805810 4.585027 5.182706 2.605162 23 O 2.497485 4.337239 5.182706 4.585027 3.489135 11 12 13 14 15 11 H 0.000000 12 H 2.930623 0.000000 13 H 2.336625 1.758387 0.000000 14 H 4.172384 2.511720 2.499500 0.000000 15 C 3.473803 3.353384 3.962285 3.490420 0.000000 16 C 3.962285 2.754686 3.473803 2.181162 1.554547 17 C 4.352468 2.865043 4.352468 3.938855 2.314521 18 H 4.311447 4.420176 4.911565 4.178571 1.094234 19 H 4.911565 3.737076 4.311447 2.479049 2.209003 20 H 3.937078 2.334140 3.937078 4.094041 2.933773 21 H 5.401852 3.825573 5.401852 4.816223 3.159930 22 O 3.943435 3.489135 4.571848 4.337239 1.428199 23 O 4.571848 2.605162 3.943435 2.805810 2.366395 16 17 18 19 20 16 C 0.000000 17 C 2.314521 0.000000 18 H 2.209003 3.097692 0.000000 19 H 1.094234 3.097692 2.368757 0.000000 20 H 2.933773 1.103076 3.881365 3.881365 0.000000 21 H 3.159930 1.097176 3.712872 3.712872 1.794411 22 O 2.366395 1.412822 2.040668 3.096615 2.074777 23 O 1.428199 1.412822 3.096615 2.040668 2.074777 21 22 23 21 H 0.000000 22 O 2.053073 0.000000 23 O 2.053073 2.290104 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 -2.019668 -0.669636 -0.667165 2 6 0 -2.019668 0.669636 -0.667165 3 6 0 -0.797605 1.295457 -0.028096 4 6 0 -0.698448 0.777120 1.433461 5 6 0 -0.698448 -0.777120 1.433461 6 6 0 -0.797605 -1.295457 -0.028096 7 1 0 -0.822047 2.388336 -0.050898 8 1 0 -2.825374 1.274608 -1.072665 9 1 0 -2.825374 -1.274608 -1.072665 10 1 0 0.211750 1.176190 1.890933 11 1 0 -1.542708 1.168313 2.008153 12 1 0 0.211750 -1.176190 1.890933 13 1 0 -1.542708 -1.168312 2.008153 14 1 0 -0.822047 -2.388336 -0.050897 15 6 0 0.427307 0.777273 -0.826179 16 6 0 0.427307 -0.777274 -0.826179 17 6 0 2.289559 0.000000 0.307342 18 1 0 0.398634 1.184378 -1.841459 19 1 0 0.398634 -1.184379 -1.841458 20 1 0 2.168125 0.000000 1.403713 21 1 0 3.358776 0.000000 0.061230 22 8 0 1.684762 1.145052 -0.257586 23 8 0 1.684762 -1.145052 -0.257586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122152 1.1815871 1.0826757 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9819767170 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= 225 RedAO= T EigKep= 6.94D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\ex2_exo_pdt_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000565 0.000000 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.601678748 A.U. after 7 cycles NFock= 7 Conv=0.64D-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 -0.000067723 0.000043513 0.000039225 2 6 -0.000067717 -0.000043510 0.000039225 3 6 0.000073472 0.000031393 -0.000025580 4 6 0.000002809 0.000054982 0.000021635 5 6 0.000002807 -0.000054981 0.000021632 6 6 0.000073485 -0.000031392 -0.000025576 7 1 -0.000000975 0.000014805 0.000004063 8 1 -0.000002157 -0.000009635 -0.000004311 9 1 -0.000002156 0.000009634 -0.000004311 10 1 0.000047818 -0.000009446 -0.000009777 11 1 -0.000011372 -0.000011093 0.000018695 12 1 0.000047818 0.000009447 -0.000009779 13 1 -0.000011374 0.000011091 0.000018697 14 1 -0.000000978 -0.000014807 0.000004062 15 6 -0.000041933 -0.000085777 -0.000019691 16 6 -0.000041941 0.000085775 -0.000019695 17 6 -0.000233601 -0.000000007 0.000216854 18 1 -0.000021615 0.000011641 0.000028415 19 1 -0.000021614 -0.000011641 0.000028416 20 1 0.000064005 0.000000001 -0.000114434 21 1 0.000090645 0.000000000 -0.000030707 22 8 0.000061146 -0.000090388 -0.000088529 23 8 0.000061151 0.000090394 -0.000088529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233601 RMS 0.000058139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107660 RMS 0.000025115 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.73D-06 DEPred=-3.85D-06 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2964D-02 Trust test= 9.70D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01116 0.01246 0.01609 Eigenvalues --- 0.01826 0.01991 0.02967 0.03134 0.03613 Eigenvalues --- 0.04188 0.04418 0.04568 0.04932 0.05023 Eigenvalues --- 0.05181 0.05195 0.05807 0.06542 0.06918 Eigenvalues --- 0.07427 0.07646 0.07761 0.07816 0.08173 Eigenvalues --- 0.08760 0.08872 0.09237 0.10260 0.10328 Eigenvalues --- 0.11812 0.12000 0.12220 0.14505 0.15987 Eigenvalues --- 0.16314 0.19030 0.20459 0.23524 0.24189 Eigenvalues --- 0.25524 0.25781 0.27728 0.27808 0.28698 Eigenvalues --- 0.29847 0.32497 0.32907 0.32942 0.32949 Eigenvalues --- 0.33144 0.33159 0.33287 0.33338 0.33839 Eigenvalues --- 0.34826 0.35369 0.36071 0.36215 0.36666 Eigenvalues --- 0.37354 0.39333 0.51124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.09829324D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00857 -0.00720 -0.01031 0.00894 Iteration 1 RMS(Cart)= 0.00024086 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53086 0.00001 -0.00004 0.00008 0.00004 2.53090 R2 2.86186 -0.00009 0.00005 -0.00035 -0.00030 2.86156 R3 2.05241 0.00001 -0.00001 0.00001 -0.00001 2.05240 R4 2.86186 -0.00009 0.00005 -0.00035 -0.00030 2.86156 R5 2.05241 0.00001 -0.00001 0.00001 -0.00001 2.05240 R6 2.93648 0.00003 -0.00004 0.00012 0.00008 2.93656 R7 2.06621 -0.00001 0.00001 -0.00003 -0.00002 2.06619 R8 2.93112 0.00005 0.00001 0.00016 0.00017 2.93129 R9 2.93709 -0.00002 -0.00003 -0.00015 -0.00018 2.93691 R10 2.06750 -0.00004 0.00003 -0.00011 -0.00008 2.06742 R11 2.06671 0.00000 0.00002 0.00002 0.00003 2.06674 R12 2.93648 0.00003 -0.00004 0.00012 0.00008 2.93656 R13 2.06750 -0.00004 0.00003 -0.00011 -0.00008 2.06742 R14 2.06671 0.00000 0.00002 0.00002 0.00003 2.06674 R15 2.06621 -0.00001 0.00001 -0.00003 -0.00002 2.06619 R16 2.93112 0.00005 0.00001 0.00016 0.00017 2.93129 R17 2.93767 0.00008 -0.00002 0.00036 0.00034 2.93800 R18 2.06780 -0.00003 0.00001 -0.00008 -0.00006 2.06774 R19 2.69891 -0.00004 0.00013 -0.00027 -0.00015 2.69876 R20 2.06780 -0.00003 0.00001 -0.00008 -0.00006 2.06774 R21 2.69891 -0.00004 0.00013 -0.00027 -0.00015 2.69876 R22 2.08451 -0.00011 -0.00006 -0.00026 -0.00031 2.08420 R23 2.07336 -0.00008 -0.00003 -0.00021 -0.00024 2.07312 R24 2.66985 0.00009 0.00013 0.00018 0.00032 2.67017 R25 2.66985 0.00009 0.00013 0.00018 0.00032 2.67017 A1 1.99680 0.00001 -0.00002 0.00002 0.00000 1.99681 A2 2.16159 0.00000 0.00009 -0.00004 0.00005 2.16164 A3 2.12468 -0.00001 -0.00007 0.00002 -0.00006 2.12463 A4 1.99680 0.00001 -0.00002 0.00002 0.00000 1.99681 A5 2.16159 0.00000 0.00009 -0.00004 0.00005 2.16164 A6 2.12468 -0.00001 -0.00007 0.00002 -0.00006 2.12463 A7 1.88657 -0.00002 0.00000 -0.00005 -0.00005 1.88652 A8 1.96731 0.00000 -0.00002 0.00003 0.00001 1.96733 A9 1.85675 0.00000 0.00005 -0.00014 -0.00009 1.85667 A10 1.93313 0.00000 -0.00001 -0.00009 -0.00010 1.93303 A11 1.89876 0.00004 0.00000 0.00028 0.00027 1.89904 A12 1.91861 -0.00002 -0.00001 -0.00003 -0.00004 1.91857 A13 1.91088 0.00000 -0.00001 0.00000 -0.00001 1.91087 A14 1.90149 -0.00001 0.00005 -0.00009 -0.00005 1.90144 A15 1.90252 0.00001 -0.00004 0.00012 0.00008 1.90260 A16 1.94417 0.00002 0.00003 0.00011 0.00014 1.94431 A17 1.93659 0.00000 0.00002 0.00006 0.00008 1.93667 A18 1.86714 -0.00001 -0.00004 -0.00020 -0.00025 1.86690 A19 1.91088 0.00000 -0.00001 0.00000 -0.00001 1.91087 A20 1.94417 0.00002 0.00003 0.00011 0.00014 1.94431 A21 1.93659 0.00000 0.00002 0.00006 0.00008 1.93667 A22 1.90149 -0.00001 0.00005 -0.00009 -0.00005 1.90144 A23 1.90252 0.00001 -0.00004 0.00012 0.00008 1.90260 A24 1.86714 -0.00001 -0.00004 -0.00020 -0.00025 1.86690 A25 1.88657 -0.00002 0.00000 -0.00005 -0.00005 1.88652 A26 1.96731 0.00000 -0.00002 0.00003 0.00001 1.96733 A27 1.85675 0.00000 0.00005 -0.00014 -0.00009 1.85667 A28 1.93313 0.00000 -0.00001 -0.00009 -0.00010 1.93303 A29 1.89876 0.00004 0.00000 0.00028 0.00027 1.89904 A30 1.91861 -0.00002 -0.00001 -0.00003 -0.00004 1.91857 A31 1.91142 -0.00002 -0.00001 -0.00010 -0.00011 1.91131 A32 1.90966 0.00001 0.00002 0.00009 0.00011 1.90978 A33 1.98715 0.00001 0.00002 0.00014 0.00016 1.98731 A34 1.95201 0.00001 0.00007 -0.00005 0.00002 1.95203 A35 1.83124 0.00002 0.00002 0.00002 0.00004 1.83128 A36 1.87199 -0.00002 -0.00012 -0.00010 -0.00022 1.87177 A37 1.91142 -0.00002 -0.00001 -0.00010 -0.00011 1.91131 A38 1.90966 0.00001 0.00002 0.00009 0.00011 1.90978 A39 1.98715 0.00001 0.00002 0.00014 0.00016 1.98731 A40 1.95201 0.00001 0.00007 -0.00005 0.00002 1.95203 A41 1.83124 0.00002 0.00002 0.00002 0.00004 1.83128 A42 1.87199 -0.00002 -0.00012 -0.00010 -0.00022 1.87177 A43 1.90735 0.00006 0.00029 0.00049 0.00078 1.90813 A44 1.92869 -0.00002 -0.00005 -0.00018 -0.00023 1.92846 A45 1.92869 -0.00002 -0.00005 -0.00018 -0.00023 1.92846 A46 1.90443 -0.00001 -0.00007 -0.00009 -0.00016 1.90427 A47 1.90443 -0.00001 -0.00007 -0.00009 -0.00016 1.90427 A48 1.88991 0.00000 -0.00005 0.00003 -0.00002 1.88989 A49 1.90433 -0.00001 0.00002 -0.00015 -0.00012 1.90421 A50 1.90433 -0.00001 0.00002 -0.00015 -0.00012 1.90421 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12603 0.00000 -0.00005 -0.00008 -0.00014 -3.12617 D3 3.12603 0.00000 0.00005 0.00008 0.00014 3.12617 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00792 0.00001 0.00002 0.00002 0.00005 1.00797 D6 -3.13279 0.00000 0.00000 -0.00010 -0.00010 -3.13289 D7 -1.02883 -0.00003 0.00000 -0.00021 -0.00020 -1.02903 D8 -2.11848 0.00001 -0.00003 -0.00006 -0.00009 -2.11857 D9 0.02400 0.00000 -0.00006 -0.00018 -0.00024 0.02376 D10 2.12796 -0.00002 -0.00005 -0.00029 -0.00034 2.12762 D11 -1.00792 -0.00001 -0.00002 -0.00002 -0.00005 -1.00797 D12 3.13279 0.00000 0.00000 0.00010 0.00010 3.13289 D13 1.02883 0.00003 0.00000 0.00021 0.00020 1.02903 D14 2.11848 -0.00001 0.00003 0.00006 0.00009 2.11857 D15 -0.02400 0.00000 0.00006 0.00018 0.00024 -0.02376 D16 -2.12796 0.00002 0.00005 0.00029 0.00034 -2.12762 D17 0.95606 0.00000 0.00003 0.00000 0.00003 0.95609 D18 3.08611 0.00002 0.00009 0.00008 0.00017 3.08628 D19 -1.16532 0.00000 0.00004 -0.00014 -0.00010 -1.16542 D20 3.11925 -0.00001 0.00000 -0.00005 -0.00005 3.11920 D21 -1.03389 0.00000 0.00006 0.00003 0.00010 -1.03379 D22 0.99787 -0.00001 0.00001 -0.00019 -0.00018 0.99769 D23 -1.05328 0.00000 -0.00003 0.00004 0.00002 -1.05326 D24 1.07677 0.00001 0.00004 0.00012 0.00016 1.07693 D25 3.10853 -0.00001 -0.00001 -0.00011 -0.00012 3.10841 D26 -0.97496 0.00000 0.00000 -0.00012 -0.00012 -0.97508 D27 1.17038 -0.00001 0.00009 -0.00019 -0.00010 1.17028 D28 -3.01866 -0.00002 -0.00003 -0.00016 -0.00019 -3.01885 D29 1.05362 -0.00001 0.00002 -0.00010 -0.00008 1.05354 D30 -3.08422 -0.00001 0.00011 -0.00018 -0.00006 -3.08429 D31 -0.99007 -0.00002 0.00000 -0.00015 -0.00016 -0.99023 D32 -3.11002 0.00000 0.00000 -0.00006 -0.00006 -3.11008 D33 -0.96468 0.00000 0.00009 -0.00013 -0.00004 -0.96472 D34 1.12947 -0.00001 -0.00003 -0.00011 -0.00013 1.12934 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10427 0.00000 0.00007 -0.00005 0.00003 2.10429 D37 -2.10072 -0.00001 0.00005 -0.00019 -0.00014 -2.10085 D38 -2.10427 0.00000 -0.00007 0.00005 -0.00003 -2.10429 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07820 -0.00001 -0.00002 -0.00014 -0.00016 2.07804 D41 2.10072 0.00001 -0.00005 0.00019 0.00014 2.10085 D42 -2.07820 0.00001 0.00002 0.00014 0.00016 -2.07804 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95606 0.00000 -0.00003 0.00000 -0.00003 -0.95609 D45 -3.11925 0.00001 0.00000 0.00005 0.00005 -3.11920 D46 1.05328 0.00000 0.00003 -0.00004 -0.00002 1.05326 D47 -3.08611 -0.00002 -0.00009 -0.00008 -0.00017 -3.08628 D48 1.03389 0.00000 -0.00006 -0.00003 -0.00010 1.03379 D49 -1.07677 -0.00001 -0.00004 -0.00012 -0.00016 -1.07693 D50 1.16532 0.00000 -0.00004 0.00014 0.00010 1.16542 D51 -0.99787 0.00001 -0.00001 0.00019 0.00018 -0.99769 D52 -3.10853 0.00001 0.00001 0.00011 0.00012 -3.10841 D53 0.97496 0.00000 0.00000 0.00012 0.00012 0.97508 D54 -1.17038 0.00001 -0.00009 0.00019 0.00010 -1.17028 D55 3.01866 0.00002 0.00003 0.00016 0.00019 3.01885 D56 -1.05362 0.00001 -0.00002 0.00010 0.00008 -1.05354 D57 3.08422 0.00001 -0.00011 0.00018 0.00006 3.08429 D58 0.99007 0.00002 0.00000 0.00015 0.00016 0.99023 D59 3.11002 0.00000 0.00000 0.00006 0.00006 3.11008 D60 0.96468 0.00000 -0.00009 0.00013 0.00004 0.96472 D61 -1.12947 0.00001 0.00003 0.00011 0.00013 -1.12934 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12002 0.00000 0.00007 0.00001 0.00007 2.12010 D64 -2.13947 -0.00001 -0.00003 -0.00012 -0.00015 -2.13962 D65 -2.12002 0.00000 -0.00007 -0.00001 -0.00007 -2.12010 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02369 -0.00002 -0.00009 -0.00013 -0.00023 2.02347 D68 2.13947 0.00001 0.00003 0.00012 0.00015 2.13962 D69 -2.02369 0.00002 0.00009 0.00013 0.00023 -2.02347 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.88938 -0.00001 0.00005 -0.00036 -0.00032 1.88906 D72 -0.20027 0.00000 0.00004 -0.00033 -0.00029 -0.20056 D73 -2.27853 0.00000 0.00001 -0.00024 -0.00023 -2.27876 D74 -1.88938 0.00001 -0.00005 0.00036 0.00032 -1.88906 D75 0.20027 0.00000 -0.00004 0.00033 0.00029 0.20056 D76 2.27853 0.00000 -0.00001 0.00024 0.00023 2.27876 D77 -1.78033 0.00004 0.00004 0.00088 0.00093 -1.77941 D78 2.40526 -0.00002 -0.00024 0.00044 0.00020 2.40546 D79 0.33434 0.00000 -0.00008 0.00058 0.00049 0.33483 D80 1.78033 -0.00004 -0.00004 -0.00088 -0.00093 1.77941 D81 -2.40526 0.00002 0.00024 -0.00044 -0.00020 -2.40546 D82 -0.33434 0.00000 0.00008 -0.00058 -0.00049 -0.33483 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001255 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-2.518897D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3393 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5144 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5144 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0861 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5539 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0934 -DE/DX = 0.0 ! ! R8 R(3,15) 1.5511 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.5542 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0937 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5539 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0941 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0937 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0934 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5511 -DE/DX = 0.0001 ! ! R17 R(15,16) 1.5545 -DE/DX = 0.0001 ! ! R18 R(15,18) 1.0942 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4282 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0942 -DE/DX = 0.0 ! ! R21 R(16,23) 1.4282 -DE/DX = 0.0 ! ! R22 R(17,20) 1.1031 -DE/DX = -0.0001 ! ! R23 R(17,21) 1.0972 -DE/DX = -0.0001 ! ! R24 R(17,22) 1.4128 -DE/DX = 0.0001 ! ! R25 R(17,23) 1.4128 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.4085 -DE/DX = 0.0 ! ! A2 A(2,1,9) 123.85 -DE/DX = 0.0 ! ! A3 A(6,1,9) 121.7354 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4085 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.85 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.7354 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0926 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.7187 -DE/DX = 0.0 ! ! A9 A(2,3,15) 106.3842 -DE/DX = 0.0 ! ! A10 A(4,3,7) 110.76 -DE/DX = 0.0 ! ! A11 A(4,3,15) 108.7912 -DE/DX = 0.0 ! ! A12 A(7,3,15) 109.9284 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.4855 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.9473 -DE/DX = 0.0 ! ! A15 A(3,4,11) 109.0063 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.3926 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.9586 -DE/DX = 0.0 ! ! A18 A(10,4,11) 106.9795 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.4855 -DE/DX = 0.0 ! ! A20 A(4,5,12) 111.3926 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.9586 -DE/DX = 0.0 ! ! A22 A(6,5,12) 108.9473 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.0063 -DE/DX = 0.0 ! ! A24 A(12,5,13) 106.9795 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.0926 -DE/DX = 0.0 ! ! A26 A(1,6,14) 112.7187 -DE/DX = 0.0 ! ! A27 A(1,6,16) 106.3842 -DE/DX = 0.0 ! ! A28 A(5,6,14) 110.76 -DE/DX = 0.0 ! ! A29 A(5,6,16) 108.7912 -DE/DX = 0.0 ! ! A30 A(14,6,16) 109.9284 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.5165 -DE/DX = 0.0 ! ! A32 A(3,15,18) 109.4157 -DE/DX = 0.0 ! ! A33 A(3,15,22) 113.8553 -DE/DX = 0.0 ! ! A34 A(16,15,18) 111.8418 -DE/DX = 0.0 ! ! A35 A(16,15,22) 104.9225 -DE/DX = 0.0 ! ! A36 A(18,15,22) 107.257 -DE/DX = 0.0 ! ! A37 A(6,16,15) 109.5165 -DE/DX = 0.0 ! ! A38 A(6,16,19) 109.4157 -DE/DX = 0.0 ! ! A39 A(6,16,23) 113.8553 -DE/DX = 0.0 ! ! A40 A(15,16,19) 111.8418 -DE/DX = 0.0 ! ! A41 A(15,16,23) 104.9225 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.257 -DE/DX = 0.0 ! ! A43 A(20,17,21) 109.2829 -DE/DX = 0.0001 ! ! A44 A(20,17,22) 110.5058 -DE/DX = 0.0 ! ! A45 A(20,17,23) 110.5058 -DE/DX = 0.0 ! ! A46 A(21,17,22) 109.1156 -DE/DX = 0.0 ! ! A47 A(21,17,23) 109.1156 -DE/DX = 0.0 ! ! A48 A(22,17,23) 108.284 -DE/DX = 0.0 ! ! A49 A(15,22,17) 109.1101 -DE/DX = 0.0 ! ! A50 A(16,23,17) 109.1101 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.1085 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 179.1085 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.7496 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -179.4956 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -58.9477 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) -121.3799 -DE/DX = 0.0 ! ! D9 D(9,1,6,14) 1.375 -DE/DX = 0.0 ! ! D10 D(9,1,6,16) 121.9229 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.7496 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 179.4956 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 58.9477 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 121.3799 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -1.375 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -121.9229 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 54.778 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 176.8208 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) -66.7678 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) 178.7198 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -59.2374 -DE/DX = 0.0 ! ! D22 D(7,3,4,11) 57.1739 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -60.3486 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 61.6942 -DE/DX = 0.0 ! ! D25 D(15,3,4,11) 178.1055 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -55.8613 -DE/DX = 0.0 ! ! D27 D(2,3,15,18) 67.0577 -DE/DX = 0.0 ! ! D28 D(2,3,15,22) -172.9563 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 60.3679 -DE/DX = 0.0 ! ! D30 D(4,3,15,18) -176.713 -DE/DX = 0.0 ! ! D31 D(4,3,15,22) -56.727 -DE/DX = 0.0 ! ! D32 D(7,3,15,16) -178.1911 -DE/DX = 0.0 ! ! D33 D(7,3,15,18) -55.272 -DE/DX = 0.0 ! ! D34 D(7,3,15,22) 64.714 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,12) 120.5656 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.3622 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.5656 -DE/DX = 0.0 ! ! D39 D(10,4,5,12) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 119.0722 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 120.3622 -DE/DX = 0.0 ! ! D42 D(11,4,5,12) -119.0722 -DE/DX = 0.0 ! ! D43 D(11,4,5,13) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.778 -DE/DX = 0.0 ! ! D45 D(4,5,6,14) -178.7198 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 60.3486 -DE/DX = 0.0 ! ! D47 D(12,5,6,1) -176.8209 -DE/DX = 0.0 ! ! D48 D(12,5,6,14) 59.2374 -DE/DX = 0.0 ! ! D49 D(12,5,6,16) -61.6942 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 66.7678 -DE/DX = 0.0 ! ! D51 D(13,5,6,14) -57.1739 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) -178.1055 -DE/DX = 0.0 ! ! D53 D(1,6,16,15) 55.8613 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) -67.0577 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) 172.9563 -DE/DX = 0.0 ! ! D56 D(5,6,16,15) -60.3679 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) 176.713 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) 56.727 -DE/DX = 0.0 ! ! D59 D(14,6,16,15) 178.1911 -DE/DX = 0.0 ! ! D60 D(14,6,16,19) 55.272 -DE/DX = 0.0 ! ! D61 D(14,6,16,23) -64.714 -DE/DX = 0.0 ! ! D62 D(3,15,16,6) 0.0 -DE/DX = 0.0 ! ! D63 D(3,15,16,19) 121.4683 -DE/DX = 0.0 ! ! D64 D(3,15,16,23) -122.5826 -DE/DX = 0.0 ! ! D65 D(18,15,16,6) -121.4683 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) 115.9491 -DE/DX = 0.0 ! ! D68 D(22,15,16,6) 122.5826 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) -115.9491 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) 0.0 -DE/DX = 0.0 ! ! D71 D(3,15,22,17) 108.2535 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) -11.4744 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) -130.5502 -DE/DX = 0.0 ! ! D74 D(6,16,23,17) -108.2535 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) 11.4744 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) 130.5502 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -102.0056 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 137.811 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) 19.1564 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 102.0056 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -137.811 -DE/DX = 0.0 ! ! D82 D(22,17,23,16) -19.1564 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014239 0.669634 -0.665528 2 6 0 2.014238 -0.669637 -0.665529 3 6 0 0.792175 -1.295458 -0.026460 4 6 0 0.693018 -0.777120 1.435097 5 6 0 0.693019 0.777119 1.435098 6 6 0 0.792176 1.295457 -0.026459 7 1 0 0.816616 -2.388337 -0.049261 8 1 0 2.819944 -1.274610 -1.071029 9 1 0 2.819945 1.274606 -1.071029 10 1 0 -0.217180 -1.176190 1.892569 11 1 0 1.537278 -1.168314 2.009790 12 1 0 -0.217178 1.176190 1.892570 13 1 0 1.537279 1.168311 2.009790 14 1 0 0.816619 2.388335 -0.049261 15 6 0 -0.432737 -0.777273 -0.824543 16 6 0 -0.432736 0.777274 -0.824542 17 6 0 -2.294988 0.000001 0.308979 18 1 0 -0.404064 -1.184378 -1.839822 19 1 0 -0.404062 1.184379 -1.839822 20 1 0 -2.173555 0.000001 1.405350 21 1 0 -3.364205 0.000002 0.062867 22 8 0 -1.690192 -1.145051 -0.255949 23 8 0 -1.690191 1.145053 -0.255949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339271 0.000000 3 C 2.400716 1.514431 0.000000 4 C 2.872517 2.483909 1.553916 0.000000 5 C 2.483909 2.872517 2.538022 1.554239 0.000000 6 C 1.514431 2.400716 2.590914 2.538022 1.553916 7 H 3.341448 2.183578 1.093390 2.194223 3.498386 8 H 2.143286 1.086087 2.281098 3.324451 3.874799 9 H 1.086087 2.143286 3.436307 3.874799 3.324451 10 H 3.863957 3.432155 2.171565 1.094074 2.202989 11 H 3.280682 2.762879 2.172017 1.093653 2.197214 12 H 3.432155 3.863957 3.287934 2.202989 1.094074 13 H 2.762879 3.280682 3.282019 2.197214 1.093653 14 H 2.183578 3.341448 3.683945 3.498386 2.194223 15 C 2.847195 2.454498 1.551083 2.524539 2.964698 16 C 2.454498 2.847195 2.536446 2.964698 2.524539 17 C 4.468503 4.468503 3.364715 3.286373 3.286373 18 H 3.265657 2.737172 2.175226 3.477721 3.971922 19 H 2.737172 3.265657 3.296795 3.971922 3.477721 20 H 4.719593 4.719593 3.538904 2.970192 2.970192 21 H 5.468695 5.468695 4.354502 4.352930 4.352930 22 O 4.145317 3.757204 2.497485 2.945285 3.497724 23 O 3.757204 4.145317 3.488681 3.497724 2.945285 6 7 8 9 10 6 C 0.000000 7 H 3.683945 0.000000 8 H 3.436307 2.509525 0.000000 9 H 2.281098 4.298196 2.549216 0.000000 10 H 3.287934 2.511720 4.244611 4.900352 0.000000 11 H 3.282019 2.499500 3.338858 4.135763 1.758387 12 H 2.171565 4.188710 4.900352 4.244611 2.352380 13 H 2.172017 4.172384 4.135763 3.338858 2.930623 14 H 1.093390 4.776672 4.298196 2.509525 4.188710 15 C 2.536446 2.181162 3.299702 3.853687 2.754686 16 C 1.551083 3.490420 3.853687 3.299702 3.353384 17 C 3.364715 3.938855 5.448999 5.448999 2.865043 18 H 3.296795 2.479049 3.315631 4.126970 3.737076 19 H 2.175226 4.178571 4.126970 3.315631 4.420176 20 H 3.538904 4.094041 5.717702 5.717702 2.334140 21 H 4.354502 4.816223 6.415142 6.415142 3.825573 22 O 3.488681 2.805810 4.585027 5.182706 2.605162 23 O 2.497485 4.337239 5.182706 4.585027 3.489135 11 12 13 14 15 11 H 0.000000 12 H 2.930623 0.000000 13 H 2.336625 1.758387 0.000000 14 H 4.172384 2.511720 2.499500 0.000000 15 C 3.473803 3.353384 3.962285 3.490420 0.000000 16 C 3.962285 2.754686 3.473803 2.181162 1.554547 17 C 4.352468 2.865043 4.352468 3.938855 2.314521 18 H 4.311447 4.420176 4.911565 4.178571 1.094234 19 H 4.911565 3.737076 4.311447 2.479049 2.209003 20 H 3.937078 2.334140 3.937078 4.094041 2.933773 21 H 5.401852 3.825573 5.401852 4.816223 3.159930 22 O 3.943435 3.489135 4.571848 4.337239 1.428199 23 O 4.571848 2.605162 3.943435 2.805810 2.366395 16 17 18 19 20 16 C 0.000000 17 C 2.314521 0.000000 18 H 2.209003 3.097692 0.000000 19 H 1.094234 3.097692 2.368757 0.000000 20 H 2.933773 1.103076 3.881365 3.881365 0.000000 21 H 3.159930 1.097176 3.712872 3.712872 1.794411 22 O 2.366395 1.412822 2.040668 3.096615 2.074777 23 O 1.428199 1.412822 3.096615 2.040668 2.074777 21 22 23 21 H 0.000000 22 O 2.053073 0.000000 23 O 2.053073 2.290104 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 -2.019668 -0.669636 -0.667165 2 6 0 -2.019668 0.669636 -0.667165 3 6 0 -0.797605 1.295457 -0.028096 4 6 0 -0.698448 0.777120 1.433461 5 6 0 -0.698448 -0.777120 1.433461 6 6 0 -0.797605 -1.295457 -0.028096 7 1 0 -0.822047 2.388336 -0.050898 8 1 0 -2.825374 1.274608 -1.072665 9 1 0 -2.825374 -1.274608 -1.072665 10 1 0 0.211750 1.176190 1.890933 11 1 0 -1.542708 1.168313 2.008153 12 1 0 0.211750 -1.176190 1.890933 13 1 0 -1.542708 -1.168312 2.008153 14 1 0 -0.822047 -2.388336 -0.050897 15 6 0 0.427307 0.777273 -0.826179 16 6 0 0.427307 -0.777274 -0.826179 17 6 0 2.289559 0.000000 0.307342 18 1 0 0.398634 1.184378 -1.841459 19 1 0 0.398634 -1.184379 -1.841458 20 1 0 2.168125 0.000000 1.403713 21 1 0 3.358776 0.000000 0.061230 22 8 0 1.684762 1.145052 -0.257586 23 8 0 1.684762 -1.145052 -0.257586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122152 1.1815871 1.0826757 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15236 -19.15235 -10.27716 -10.23832 -10.23813 Alpha occ. eigenvalues -- -10.19228 -10.19225 -10.18546 -10.18462 -10.18277 Alpha occ. eigenvalues -- -10.18259 -1.08236 -0.99204 -0.86303 -0.75248 Alpha occ. eigenvalues -- -0.74973 -0.74147 -0.64154 -0.61834 -0.59227 Alpha occ. eigenvalues -- -0.58763 -0.52746 -0.50922 -0.49720 -0.48505 Alpha occ. eigenvalues -- -0.44762 -0.43761 -0.43324 -0.40489 -0.40469 Alpha occ. eigenvalues -- -0.39464 -0.38549 -0.37625 -0.35213 -0.33599 Alpha occ. eigenvalues -- -0.32344 -0.30677 -0.29976 -0.26230 -0.26147 Alpha occ. eigenvalues -- -0.23802 Alpha virt. eigenvalues -- 0.01110 0.08126 0.10134 0.10918 0.12972 Alpha virt. eigenvalues -- 0.13588 0.13995 0.14505 0.15454 0.17170 Alpha virt. eigenvalues -- 0.17257 0.17582 0.20127 0.20551 0.20998 Alpha virt. eigenvalues -- 0.21932 0.22305 0.22756 0.23924 0.24598 Alpha virt. eigenvalues -- 0.25432 0.27882 0.31575 0.34381 0.39700 Alpha virt. eigenvalues -- 0.41998 0.48318 0.49676 0.51046 0.53451 Alpha virt. eigenvalues -- 0.54952 0.55037 0.56217 0.59404 0.59478 Alpha virt. eigenvalues -- 0.60466 0.61877 0.63370 0.63600 0.65989 Alpha virt. eigenvalues -- 0.66942 0.67600 0.70482 0.70610 0.76044 Alpha virt. eigenvalues -- 0.77797 0.79642 0.79669 0.81038 0.81875 Alpha virt. eigenvalues -- 0.82724 0.83066 0.83540 0.84272 0.84854 Alpha virt. eigenvalues -- 0.86535 0.88151 0.89963 0.90827 0.91620 Alpha virt. eigenvalues -- 0.92273 0.92599 0.94586 1.01292 1.02100 Alpha virt. eigenvalues -- 1.07890 1.08465 1.09628 1.13832 1.14059 Alpha virt. eigenvalues -- 1.17924 1.20651 1.23634 1.28390 1.29172 Alpha virt. eigenvalues -- 1.34649 1.37278 1.42601 1.42962 1.50382 Alpha virt. eigenvalues -- 1.51874 1.55129 1.56692 1.57223 1.62371 Alpha virt. eigenvalues -- 1.64469 1.67324 1.68785 1.70462 1.71746 Alpha virt. eigenvalues -- 1.73102 1.76987 1.78701 1.79600 1.84602 Alpha virt. eigenvalues -- 1.87186 1.88325 1.88680 1.93939 1.94043 Alpha virt. eigenvalues -- 1.95165 1.95879 1.96117 1.97969 1.98091 Alpha virt. eigenvalues -- 2.00592 2.00656 2.02363 2.03708 2.04411 Alpha virt. eigenvalues -- 2.08580 2.11775 2.12033 2.15571 2.15880 Alpha virt. eigenvalues -- 2.20558 2.24607 2.26403 2.27926 2.29868 Alpha virt. eigenvalues -- 2.31469 2.32706 2.35999 2.36072 2.37793 Alpha virt. eigenvalues -- 2.40036 2.40852 2.45018 2.45724 2.47652 Alpha virt. eigenvalues -- 2.49158 2.49747 2.52990 2.55149 2.56430 Alpha virt. eigenvalues -- 2.56592 2.58292 2.60758 2.60892 2.62753 Alpha virt. eigenvalues -- 2.64459 2.68522 2.70266 2.71904 2.76359 Alpha virt. eigenvalues -- 2.76399 2.77045 2.78397 2.82275 2.83774 Alpha virt. eigenvalues -- 2.83780 2.84609 2.86078 2.90883 2.93567 Alpha virt. eigenvalues -- 2.94185 2.97359 3.00014 3.02907 3.14024 Alpha virt. eigenvalues -- 3.18767 3.25602 3.26996 3.27822 3.35152 Alpha virt. eigenvalues -- 3.36459 3.41424 3.41717 3.43819 3.45486 Alpha virt. eigenvalues -- 3.45976 3.56255 3.67875 4.06222 4.30926 Alpha virt. eigenvalues -- 4.31564 4.39722 4.42145 4.58425 4.63807 Alpha virt. eigenvalues -- 4.69945 4.75832 4.85244 5.20887 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15236 -19.15235 -10.27716 -10.23832 -10.23813 1 1 C 1S 0.00002 0.00002 -0.00003 -0.00009 0.00009 2 2S 0.00011 0.00009 -0.00009 -0.00023 0.00023 3 2PX 0.00003 0.00001 -0.00002 -0.00006 0.00009 4 2PY -0.00001 0.00001 -0.00005 -0.00001 -0.00005 5 2PZ 0.00001 0.00000 0.00002 -0.00002 0.00011 6 3S -0.00101 -0.00050 0.00013 0.00064 -0.00003 7 3PX -0.00061 -0.00026 0.00035 0.00025 -0.00030 8 3PY -0.00026 0.00008 0.00033 -0.00013 0.00058 9 3PZ -0.00020 -0.00005 0.00014 0.00009 -0.00013 10 4XX 0.00001 0.00001 -0.00001 -0.00001 0.00000 11 4YY 0.00003 0.00002 -0.00003 -0.00006 0.00014 12 4ZZ 0.00005 0.00006 -0.00003 -0.00012 0.00013 13 4XY 0.00000 0.00002 0.00000 -0.00002 -0.00003 14 4XZ -0.00001 0.00000 0.00002 -0.00005 0.00007 15 4YZ 0.00001 0.00001 0.00000 -0.00007 0.00004 16 2 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00009 17 2S -0.00011 0.00009 -0.00009 -0.00023 -0.00023 18 2PX -0.00003 0.00001 -0.00002 -0.00006 -0.00009 19 2PY -0.00001 -0.00001 0.00005 0.00001 -0.00005 20 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 21 3S 0.00101 -0.00050 0.00013 0.00064 0.00003 22 3PX 0.00061 -0.00026 0.00035 0.00025 0.00030 23 3PY -0.00026 -0.00008 -0.00033 0.00013 0.00058 24 3PZ 0.00020 -0.00005 0.00014 0.00009 0.00013 25 4XX -0.00001 0.00001 -0.00001 -0.00001 0.00000 26 4YY -0.00003 0.00002 -0.00003 -0.00006 -0.00014 27 4ZZ -0.00005 0.00006 -0.00003 -0.00012 -0.00013 28 4XY 0.00000 -0.00002 0.00000 0.00002 -0.00003 29 4XZ 0.00001 0.00000 0.00002 -0.00005 -0.00007 30 4YZ 0.00001 -0.00001 0.00000 0.00007 0.00004 31 3 C 1S -0.00001 0.00001 0.00006 0.00133 0.00128 32 2S -0.00002 0.00004 0.00021 -0.00023 -0.00055 33 2PX -0.00003 0.00005 0.00000 -0.00008 0.00024 34 2PY 0.00001 0.00000 -0.00003 0.00004 0.00004 35 2PZ -0.00001 0.00001 0.00003 -0.00002 -0.00026 36 3S -0.00045 0.00014 -0.00130 0.00337 0.00679 37 3PX 0.00021 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0.00000 0.00000 214 2PY -0.00125 0.00000 -0.00636 0.00000 0.00000 215 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 216 3S 0.00696 0.00000 -0.00602 0.00000 -0.00003 217 3PX 0.00000 -0.00128 0.00000 0.00000 0.00000 218 3PY -0.00602 0.00000 -0.02560 0.00000 -0.00009 219 3PZ 0.00000 0.00000 0.00000 0.00019 0.00000 220 4XX -0.00003 0.00000 -0.00009 0.00000 0.00000 221 4YY -0.00031 0.00000 0.00008 0.00000 0.00000 222 4ZZ 0.00002 0.00000 -0.00002 0.00000 0.00000 223 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 206 207 208 209 210 206 4YY 0.00274 207 4ZZ -0.00004 0.00073 208 4XY 0.00000 0.00000 0.00152 209 4XZ 0.00000 0.00000 0.00000 0.00051 210 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 211 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 215 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 3S -0.00031 0.00002 0.00000 0.00000 0.00000 217 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 218 3PY 0.00008 -0.00002 0.00000 0.00000 0.00000 219 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 220 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 221 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 222 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 23 O 1S 2.07589 212 2S -0.04127 0.49574 213 2PX 0.00000 0.00000 0.60666 214 2PY 0.00000 0.00000 0.00000 0.66084 215 2PZ 0.00000 0.00000 0.00000 0.00000 0.76211 216 3S -0.04218 0.46041 0.00000 0.00000 0.00000 217 3PX 0.00000 0.00000 0.18666 0.00000 0.00000 218 3PY 0.00000 0.00000 0.00000 0.21430 0.00000 219 3PZ 0.00000 0.00000 0.00000 0.00000 0.25865 220 4XX -0.00054 -0.00075 0.00000 0.00000 0.00000 221 4YY -0.00041 -0.00503 0.00000 0.00000 0.00000 222 4ZZ -0.00041 -0.00492 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 217 218 219 220 216 3S 0.79087 217 3PX 0.00000 0.23893 218 3PY 0.00000 0.00000 0.27932 219 3PZ 0.00000 0.00000 0.00000 0.35547 220 4XX -0.00187 0.00000 0.00000 0.00000 0.00108 221 4YY -0.01347 0.00000 0.00000 0.00000 -0.00011 222 4ZZ -0.00729 0.00000 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 222 223 224 225 221 4YY 0.00274 222 4ZZ -0.00004 0.00073 223 4XY 0.00000 0.00000 0.00152 224 4XZ 0.00000 0.00000 0.00000 0.00051 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99215 2 2S 0.70644 3 2PX 0.68608 4 2PY 0.76647 5 2PZ 0.60013 6 3S 0.52194 7 3PX 0.23848 8 3PY 0.18962 9 3PZ 0.37484 10 4XX -0.00632 11 4YY -0.00106 12 4ZZ -0.02029 13 4XY 0.01168 14 4XZ 0.00375 15 4YZ 0.00729 16 2 C 1S 1.99215 17 2S 0.70644 18 2PX 0.68608 19 2PY 0.76647 20 2PZ 0.60013 21 3S 0.52194 22 3PX 0.23848 23 3PY 0.18962 24 3PZ 0.37484 25 4XX -0.00632 26 4YY -0.00106 27 4ZZ -0.02029 28 4XY 0.01168 29 4XZ 0.00375 30 4YZ 0.00729 31 3 C 1S 1.99305 32 2S 0.68075 33 2PX 0.68993 34 2PY 0.71917 35 2PZ 0.68570 36 3S 0.60836 37 3PX 0.21833 38 3PY 0.27663 39 3PZ 0.23453 40 4XX -0.00500 41 4YY -0.00208 42 4ZZ -0.00448 43 4XY 0.00617 44 4XZ 0.01055 45 4YZ 0.00603 46 4 C 1S 1.99232 47 2S 0.68462 48 2PX 0.72295 49 2PY 0.68340 50 2PZ 0.68456 51 3S 0.58166 52 3PX 0.31805 53 3PY 0.25684 54 3PZ 0.26059 55 4XX -0.00921 56 4YY -0.00463 57 4ZZ -0.00670 58 4XY 0.00644 59 4XZ 0.00860 60 4YZ 0.00677 61 5 C 1S 1.99232 62 2S 0.68462 63 2PX 0.72295 64 2PY 0.68340 65 2PZ 0.68456 66 3S 0.58166 67 3PX 0.31805 68 3PY 0.25684 69 3PZ 0.26059 70 4XX -0.00921 71 4YY -0.00463 72 4ZZ -0.00670 73 4XY 0.00644 74 4XZ 0.00860 75 4YZ 0.00677 76 6 C 1S 1.99305 77 2S 0.68075 78 2PX 0.68993 79 2PY 0.71917 80 2PZ 0.68570 81 3S 0.60836 82 3PX 0.21833 83 3PY 0.27663 84 3PZ 0.23453 85 4XX -0.00500 86 4YY -0.00208 87 4ZZ -0.00448 88 4XY 0.00617 89 4XZ 0.01055 90 4YZ 0.00603 91 7 H 1S 0.53968 92 2S 0.36175 93 3PX 0.00224 94 3PY 0.00763 95 3PZ 0.00219 96 8 H 1S 0.53543 97 2S 0.36563 98 3PX 0.00563 99 3PY 0.00394 100 3PZ 0.00354 101 9 H 1S 0.53543 102 2S 0.36563 103 3PX 0.00563 104 3PY 0.00394 105 3PZ 0.00354 106 10 H 1S 0.53427 107 2S 0.34557 108 3PX 0.00598 109 3PY 0.00295 110 3PZ 0.00320 111 11 H 1S 0.53611 112 2S 0.35315 113 3PX 0.00542 114 3PY 0.00287 115 3PZ 0.00369 116 12 H 1S 0.53427 117 2S 0.34557 118 3PX 0.00598 119 3PY 0.00295 120 3PZ 0.00320 121 13 H 1S 0.53611 122 2S 0.35315 123 3PX 0.00542 124 3PY 0.00287 125 3PZ 0.00369 126 14 H 1S 0.53968 127 2S 0.36175 128 3PX 0.00224 129 3PY 0.00763 130 3PZ 0.00219 131 15 C 1S 1.99270 132 2S 0.69935 133 2PX 0.60439 134 2PY 0.70654 135 2PZ 0.70889 136 3S 0.47912 137 3PX 0.12514 138 3PY 0.22844 139 3PZ 0.24791 140 4XX 0.00549 141 4YY -0.00203 142 4ZZ -0.00328 143 4XY 0.01042 144 4XZ 0.01498 145 4YZ 0.00740 146 16 C 1S 1.99270 147 2S 0.69935 148 2PX 0.60439 149 2PY 0.70654 150 2PZ 0.70889 151 3S 0.47912 152 3PX 0.12514 153 3PY 0.22844 154 3PZ 0.24791 155 4XX 0.00549 156 4YY -0.00203 157 4ZZ -0.00328 158 4XY 0.01042 159 4XZ 0.01498 160 4YZ 0.00740 161 17 C 1S 1.99200 162 2S 0.71555 163 2PX 0.71929 164 2PY 0.54007 165 2PZ 0.71978 166 3S 0.41387 167 3PX 0.21851 168 3PY 0.09686 169 3PZ 0.22261 170 4XX 0.00136 171 4YY 0.00476 172 4ZZ 0.00071 173 4XY 0.01896 174 4XZ 0.00672 175 4YZ 0.02036 176 18 H 1S 0.54417 177 2S 0.34480 178 3PX 0.00151 179 3PY 0.00290 180 3PZ 0.00703 181 19 H 1S 0.54417 182 2S 0.34480 183 3PX 0.00151 184 3PY 0.00290 185 3PZ 0.00703 186 20 H 1S 0.54710 187 2S 0.36339 188 3PX 0.00193 189 3PY 0.00130 190 3PZ 0.00764 191 21 H 1S 0.54622 192 2S 0.34175 193 3PX 0.00755 194 3PY 0.00102 195 3PZ 0.00218 196 22 O 1S 1.99234 197 2S 0.89172 198 2PX 0.89214 199 2PY 0.95926 200 2PZ 1.06501 201 3S 1.02882 202 3PX 0.49234 203 3PY 0.56667 204 3PZ 0.62658 205 4XX 0.00462 206 4YY -0.00332 207 4ZZ -0.01036 208 4XY 0.00762 209 4XZ 0.00346 210 4YZ 0.00552 211 23 O 1S 1.99234 212 2S 0.89172 213 2PX 0.89214 214 2PY 0.95926 215 2PZ 1.06501 216 3S 1.02882 217 3PX 0.49234 218 3PY 0.56667 219 3PZ 0.62658 220 4XX 0.00462 221 4YY -0.00332 222 4ZZ -0.01036 223 4XY 0.00762 224 4XZ 0.00346 225 4YZ 0.00552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934078 0.646554 -0.054270 -0.032379 -0.028469 0.344792 2 C 0.646554 4.934078 0.344792 -0.028469 -0.032379 -0.054270 3 C -0.054270 0.344792 5.037869 0.345228 -0.041339 0.008153 4 C -0.032379 -0.028469 0.345228 4.975748 0.359870 -0.041339 5 C -0.028469 -0.032379 -0.041339 0.359870 4.975748 0.345228 6 C 0.344792 -0.054270 0.008153 -0.041339 0.345228 5.037869 7 H 0.007098 -0.034958 0.380738 -0.039748 0.005253 -0.000135 8 H -0.046139 0.377214 -0.040689 0.003214 -0.000112 0.005385 9 H 0.377214 -0.046139 0.005385 -0.000112 0.003214 -0.040689 10 H 0.000977 0.004988 -0.033026 0.371780 -0.032783 0.001435 11 H 0.002063 -0.005003 -0.030034 0.377254 -0.030653 0.001600 12 H 0.004988 0.000977 0.001435 -0.032783 0.371780 -0.033026 13 H -0.005003 0.002063 0.001600 -0.030653 0.377254 -0.030034 14 H -0.034958 0.007098 -0.000135 0.005253 -0.039748 0.380738 15 C -0.017445 -0.034647 0.343512 -0.026455 -0.024468 -0.049475 16 C -0.034647 -0.017445 -0.049475 -0.024468 -0.026455 0.343512 17 C -0.000103 -0.000103 0.000871 0.000739 0.000739 0.000871 18 H 0.001696 0.001921 -0.062443 0.005979 0.000159 0.003112 19 H 0.001921 0.001696 0.003112 0.000159 0.005979 -0.062443 20 H -0.000114 -0.000114 0.002618 -0.001227 -0.001227 0.002618 21 H 0.000015 0.000015 -0.000404 0.000132 0.000132 -0.000404 22 O 0.000864 0.002463 -0.044905 -0.002394 0.000932 -0.000947 23 O 0.002463 0.000864 -0.000947 0.000932 -0.002394 -0.044905 7 8 9 10 11 12 1 C 0.007098 -0.046139 0.377214 0.000977 0.002063 0.004988 2 C -0.034958 0.377214 -0.046139 0.004988 -0.005003 0.000977 3 C 0.380738 -0.040689 0.005385 -0.033026 -0.030034 0.001435 4 C -0.039748 0.003214 -0.000112 0.371780 0.377254 -0.032783 5 C 0.005253 -0.000112 0.003214 -0.032783 -0.030653 0.371780 6 C -0.000135 0.005385 -0.040689 0.001435 0.001600 -0.033026 7 H 0.643191 -0.006555 -0.000136 -0.001534 -0.002838 -0.000144 8 H -0.006555 0.626299 -0.007133 -0.000193 0.000558 0.000020 9 H -0.000136 -0.007133 0.626299 0.000020 -0.000003 -0.000193 10 H -0.001534 -0.000193 0.000020 0.623367 -0.036259 -0.011461 11 H -0.002838 0.000558 -0.000003 -0.036259 0.627796 0.004405 12 H -0.000144 0.000020 -0.000193 -0.011461 0.004405 0.623367 13 H -0.000152 -0.000003 0.000558 0.004405 -0.012163 -0.036259 14 H -0.000001 -0.000136 -0.006555 -0.000144 -0.000152 -0.001534 15 C -0.036863 0.002044 0.000041 -0.010731 0.004412 0.002653 16 C 0.005671 0.000041 0.002044 0.002653 0.000252 -0.010731 17 C -0.000338 0.000000 0.000000 -0.000847 0.000001 -0.000847 18 H -0.005636 0.000387 0.000012 0.000281 -0.000173 -0.000041 19 H -0.000175 0.000012 0.000387 -0.000041 0.000010 0.000281 20 H 0.000081 0.000000 0.000000 -0.000429 0.000022 -0.000429 21 H -0.000002 0.000000 0.000000 0.000120 -0.000002 0.000120 22 O 0.000744 -0.000053 0.000003 0.009789 0.000157 -0.000397 23 O -0.000078 0.000003 -0.000053 -0.000397 -0.000018 0.009789 13 14 15 16 17 18 1 C -0.005003 -0.034958 -0.017445 -0.034647 -0.000103 0.001696 2 C 0.002063 0.007098 -0.034647 -0.017445 -0.000103 0.001921 3 C 0.001600 -0.000135 0.343512 -0.049475 0.000871 -0.062443 4 C -0.030653 0.005253 -0.026455 -0.024468 0.000739 0.005979 5 C 0.377254 -0.039748 -0.024468 -0.026455 0.000739 0.000159 6 C -0.030034 0.380738 -0.049475 0.343512 0.000871 0.003112 7 H -0.000152 -0.000001 -0.036863 0.005671 -0.000338 -0.005636 8 H -0.000003 -0.000136 0.002044 0.000041 0.000000 0.000387 9 H 0.000558 -0.006555 0.000041 0.002044 0.000000 0.000012 10 H 0.004405 -0.000144 -0.010731 0.002653 -0.000847 0.000281 11 H -0.012163 -0.000152 0.004412 0.000252 0.000001 -0.000173 12 H -0.036259 -0.001534 0.002653 -0.010731 -0.000847 -0.000041 13 H 0.627796 -0.002838 0.000252 0.004412 0.000001 0.000010 14 H -0.002838 0.643191 0.005671 -0.036863 -0.000338 -0.000175 15 C 0.000252 0.005671 4.852196 0.328108 -0.055848 0.385628 16 C 0.004412 -0.036863 0.328108 4.852196 -0.055848 -0.036634 17 C 0.000001 -0.000338 -0.055848 -0.055848 4.518266 0.005451 18 H 0.000010 -0.000175 0.385628 -0.036634 0.005451 0.647021 19 H -0.000173 -0.005636 -0.036634 0.385628 0.005451 -0.007005 20 H 0.000022 0.000081 0.001904 0.001904 0.362896 -0.000610 21 H -0.000002 -0.000002 0.002672 0.002672 0.382775 0.000233 22 O -0.000018 -0.000078 0.219703 -0.030758 0.263813 -0.041434 23 O 0.000157 0.000744 -0.030758 0.219703 0.263813 0.002677 19 20 21 22 23 1 C 0.001921 -0.000114 0.000015 0.000864 0.002463 2 C 0.001696 -0.000114 0.000015 0.002463 0.000864 3 C 0.003112 0.002618 -0.000404 -0.044905 -0.000947 4 C 0.000159 -0.001227 0.000132 -0.002394 0.000932 5 C 0.005979 -0.001227 0.000132 0.000932 -0.002394 6 C -0.062443 0.002618 -0.000404 -0.000947 -0.044905 7 H -0.000175 0.000081 -0.000002 0.000744 -0.000078 8 H 0.000012 0.000000 0.000000 -0.000053 0.000003 9 H 0.000387 0.000000 0.000000 0.000003 -0.000053 10 H -0.000041 -0.000429 0.000120 0.009789 -0.000397 11 H 0.000010 0.000022 -0.000002 0.000157 -0.000018 12 H 0.000281 -0.000429 0.000120 -0.000397 0.009789 13 H -0.000173 0.000022 -0.000002 -0.000018 0.000157 14 H -0.005636 0.000081 -0.000002 -0.000078 0.000744 15 C -0.036634 0.001904 0.002672 0.219703 -0.030758 16 C 0.385628 0.001904 0.002672 -0.030758 0.219703 17 C 0.005451 0.362896 0.382775 0.263813 0.263813 18 H -0.007005 -0.000610 0.000233 -0.041434 0.002677 19 H 0.647021 -0.000610 0.000233 0.002677 -0.041434 20 H -0.000610 0.735516 -0.075070 -0.053237 -0.053237 21 H 0.000233 -0.075070 0.651690 -0.033098 -0.033098 22 O 0.002677 -0.053237 -0.033098 8.277275 -0.048695 23 O -0.041434 -0.053237 -0.033098 -0.048695 8.277275 Mulliken charges: 1 1 C -0.071196 2 C -0.071196 3 C -0.117646 4 C -0.186261 5 C -0.186261 6 C -0.117646 7 H 0.086517 8 H 0.085835 9 H 0.085835 10 H 0.108026 11 H 0.098770 12 H 0.108026 13 H 0.098770 14 H 0.086517 15 C 0.174528 16 C 0.174528 17 C 0.308585 18 H 0.099585 19 H 0.099585 20 H 0.078643 21 H 0.101273 22 O -0.522407 23 O -0.522407 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014640 2 C 0.014640 3 C -0.031130 4 C 0.020534 5 C 0.020534 6 C -0.031130 15 C 0.274112 16 C 0.274112 17 C 0.488501 22 O -0.522407 23 O -0.522407 Electronic spatial extent (au): = 1323.2675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3800 Y= 0.0000 Z= 0.1182 Tot= 1.3851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4838 YY= -66.7119 ZZ= -63.4770 XY= 0.0000 XZ= 2.2465 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4071 YY= -1.8210 ZZ= 1.4139 XY= 0.0000 XZ= 2.2465 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2425 YYY= 0.0000 ZZZ= -2.8198 XYY= -8.7298 XXY= 0.0000 XXZ= 1.6800 XZZ= 5.9482 YZZ= 0.0000 YYZ= -2.1600 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7043 YYYY= -446.5321 ZZZZ= -383.1594 XXXY= 0.0000 XXXZ= 18.3804 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.8611 ZZZY= 0.0000 XXYY= -234.4329 XXZZ= -209.8686 YYZZ= -135.9462 XXYZ= 0.0000 YYXZ= 4.0418 ZZXY= 0.0000 N-N= 6.769819767170D+02 E-N=-2.519209549818D+03 KE= 4.960456668726D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.152355 29.025949 2 O -19.152351 29.026034 3 O -10.277158 15.889265 4 O -10.238318 15.887210 5 O -10.238134 15.895767 6 O -10.192280 15.896173 7 O -10.192251 15.886145 8 O -10.185463 15.875287 9 O -10.184619 15.889661 10 O -10.182768 15.883490 11 O -10.182585 15.890037 12 O -1.082364 2.275274 13 O -0.992038 2.737595 14 O -0.863031 1.373082 15 O -0.752480 1.590285 16 O -0.749728 1.510241 17 O -0.741473 1.514052 18 O -0.641544 1.713324 19 O -0.618344 1.583836 20 O -0.592268 1.507384 21 O -0.587629 1.484839 22 O -0.527458 1.018600 23 O -0.509219 1.089893 24 O -0.497204 1.540418 25 O -0.485051 1.469632 26 O -0.447621 1.151003 27 O -0.437614 1.527299 28 O -0.433236 1.389972 29 O -0.404887 1.373798 30 O -0.404692 1.342876 31 O -0.394639 1.174986 32 O -0.385493 1.200106 33 O -0.376247 1.489589 34 O -0.352126 1.595757 35 O -0.335990 2.246582 36 O -0.323442 1.638014 37 O -0.306770 1.455366 38 O -0.299758 1.561117 39 O -0.262298 2.077468 40 O -0.261474 1.586089 41 O -0.238016 1.759339 42 V 0.011097 1.418474 43 V 0.081265 0.929281 44 V 0.101337 1.055305 45 V 0.109176 0.996689 46 V 0.129723 1.892891 47 V 0.135884 1.210362 48 V 0.139955 1.494322 49 V 0.145050 1.045504 50 V 0.154542 1.200846 51 V 0.171704 1.362472 52 V 0.172567 1.551361 53 V 0.175816 1.268860 54 V 0.201272 1.755121 55 V 0.205506 1.205385 56 V 0.209979 1.560338 57 V 0.219320 1.679583 58 V 0.223048 1.684348 59 V 0.227565 1.192440 60 V 0.239237 1.556482 61 V 0.245981 1.873906 62 V 0.254324 1.648370 63 V 0.278817 1.664098 64 V 0.315749 2.488950 65 V 0.343814 1.894435 66 V 0.397003 2.178035 67 V 0.419976 2.108308 68 V 0.483183 1.658337 69 V 0.496755 1.888479 70 V 0.510460 1.748754 71 V 0.534509 1.920694 72 V 0.549523 2.061545 73 V 0.550374 2.622762 74 V 0.562169 2.269961 75 V 0.594036 2.411694 76 V 0.594776 2.313186 77 V 0.604662 2.335931 78 V 0.618773 2.166095 79 V 0.633697 2.536176 80 V 0.636005 2.308347 81 V 0.659891 2.361808 82 V 0.669417 2.455622 83 V 0.675995 2.699368 84 V 0.704824 2.350100 85 V 0.706098 2.257171 86 V 0.760441 2.144569 87 V 0.777970 2.202207 88 V 0.796424 2.644369 89 V 0.796694 2.245920 90 V 0.810381 2.245812 91 V 0.818747 2.645300 92 V 0.827243 2.730994 93 V 0.830663 2.488144 94 V 0.835403 2.385808 95 V 0.842721 2.546136 96 V 0.848544 2.481118 97 V 0.865345 2.523750 98 V 0.881511 2.429539 99 V 0.899625 2.565080 100 V 0.908269 2.291607 101 V 0.916202 2.414662 102 V 0.922735 2.670725 103 V 0.925989 2.844758 104 V 0.945865 2.400100 105 V 1.012919 2.476083 106 V 1.021002 2.783479 107 V 1.078902 2.424097 108 V 1.084655 2.761460 109 V 1.096276 2.856813 110 V 1.138315 2.479483 111 V 1.140594 2.429576 112 V 1.179238 2.407370 113 V 1.206512 2.279103 114 V 1.236336 2.421194 115 V 1.283896 2.564886 116 V 1.291723 2.563376 117 V 1.346486 2.940143 118 V 1.372775 2.804419 119 V 1.426011 2.559214 120 V 1.429623 2.558856 121 V 1.503822 2.615262 122 V 1.518741 2.654580 123 V 1.551286 2.664868 124 V 1.566923 2.691711 125 V 1.572235 2.749859 126 V 1.623712 2.802862 127 V 1.644692 2.795954 128 V 1.673235 2.770448 129 V 1.687849 2.912462 130 V 1.704621 2.835348 131 V 1.717461 2.996035 132 V 1.731016 2.985308 133 V 1.769872 2.903797 134 V 1.787005 3.080568 135 V 1.795999 3.149556 136 V 1.846018 3.392867 137 V 1.871863 3.102072 138 V 1.883246 3.171847 139 V 1.886803 3.279996 140 V 1.939388 3.175219 141 V 1.940432 3.192448 142 V 1.951653 3.413200 143 V 1.958792 3.182092 144 V 1.961170 3.155325 145 V 1.979692 3.686365 146 V 1.980911 3.343167 147 V 2.005919 3.313218 148 V 2.006560 3.501883 149 V 2.023627 3.301142 150 V 2.037077 3.278600 151 V 2.044105 3.233352 152 V 2.085797 3.465537 153 V 2.117751 3.576654 154 V 2.120332 3.308678 155 V 2.155712 3.325794 156 V 2.158804 3.704842 157 V 2.205577 3.394758 158 V 2.246071 3.476480 159 V 2.264030 3.444629 160 V 2.279263 3.225955 161 V 2.298685 3.718046 162 V 2.314694 3.731310 163 V 2.327065 3.528949 164 V 2.359989 3.639053 165 V 2.360719 3.466781 166 V 2.377930 3.749930 167 V 2.400362 3.348900 168 V 2.408517 3.501919 169 V 2.450184 3.616933 170 V 2.457241 3.438065 171 V 2.476522 3.546674 172 V 2.491582 3.520791 173 V 2.497469 3.703208 174 V 2.529897 3.877843 175 V 2.551490 3.620000 176 V 2.564300 3.778672 177 V 2.565917 3.771862 178 V 2.582916 3.592405 179 V 2.607584 3.950905 180 V 2.608917 3.817827 181 V 2.627531 3.883217 182 V 2.644592 3.928962 183 V 2.685218 3.929435 184 V 2.702660 4.059800 185 V 2.719042 3.914769 186 V 2.763592 3.979892 187 V 2.763985 4.123939 188 V 2.770447 4.010210 189 V 2.783968 3.944766 190 V 2.822747 4.004507 191 V 2.837742 4.007588 192 V 2.837797 4.061502 193 V 2.846087 4.120698 194 V 2.860783 4.237182 195 V 2.908829 4.458137 196 V 2.935672 4.552801 197 V 2.941852 4.301843 198 V 2.973593 4.271501 199 V 3.000139 4.378261 200 V 3.029073 4.188993 201 V 3.140243 4.806367 202 V 3.187671 4.901240 203 V 3.256021 4.980688 204 V 3.269957 5.008080 205 V 3.278218 5.053014 206 V 3.351515 5.023170 207 V 3.364586 5.070183 208 V 3.414237 5.367770 209 V 3.417169 5.118716 210 V 3.438191 5.329835 211 V 3.454862 5.190021 212 V 3.459757 5.054934 213 V 3.562554 5.239343 214 V 3.678748 5.672890 215 V 4.062224 10.878426 216 V 4.309259 10.591817 217 V 4.315640 9.932923 218 V 4.397222 10.095112 219 V 4.421448 10.047587 220 V 4.584251 10.447261 221 V 4.638067 10.173007 222 V 4.699452 10.517425 223 V 4.758321 10.512751 224 V 4.852438 11.114173 225 V 5.208872 12.174530 Total kinetic energy from orbitals= 4.960456668726D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d,p)|C9H12O2|AD5215|0 1-Dec-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine gfprint pop=full||Title Card Required||0,1|C,2.014239118 7,0.6696344248,-0.6655284412|C,2.0142382548,-0.6696369701,-0.665528602 9|C,0.7921745518,-1.2954577678,-0.0264597512|C,0.6930181788,-0.7771203 701,1.4350974305|C,0.6930192258,0.7771190036,1.4350976259|C,0.79217620 79,1.2954566456,-0.0264594364|H,0.8166161685,-2.3883365771,-0.04926146 94|H,2.8199438524,-1.2746096552,-1.0710288314|H,2.8199454771,1.2746061 826,-1.0710285419|H,-0.2171800671,-1.1761902762,1.8925691645|H,1.53727 75179,-1.1683136293,2.0097898704|H,-0.2171784386,1.1761900088,1.892569 5596|H,1.5372791566,1.1683109899,2.0097900666|H,0.8166192745,2.3883354 316,-0.049260866|C,-0.4327369642,-0.7772731456,-0.8245425084|C,-0.4327 359442,0.7772738139,-0.8245423374|C,-2.2949884622,0.0000014433,0.30897 87038|H,-0.4040638888,-1.1843780997,-1.8398220149|H,-0.4040623033,1.18 43789525,-1.8398217558|H,-2.1735545267,0.0000012619,1.4053499544|H,-3. 3642050171,0.0000021414,0.0628668167|O,-1.690192417,-1.1450507364,-0.2 559494087|O,-1.6901909559,1.145052915,-0.2559492268||Version=EM64W-G09 RevD.01|State=1-A|HF=-500.6016787|RMSD=6.353e-009|RMSF=5.814e-005|Dipo le=0.542943,-0.0000003,0.0464863|Quadrupole=0.3026579,-1.3538471,1.051 1892,-0.0000009,-1.6701856,0.0000009|PG=C01 [X(C9H12O2)]||@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 8 minutes 24.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 10:15:53 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\ex2_exo_pdt_blyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0142391187,0.6696344248,-0.6655284412 C,0,2.0142382548,-0.6696369701,-0.6655286029 C,0,0.7921745518,-1.2954577678,-0.0264597512 C,0,0.6930181788,-0.7771203701,1.4350974305 C,0,0.6930192258,0.7771190036,1.4350976259 C,0,0.7921762079,1.2954566456,-0.0264594364 H,0,0.8166161685,-2.3883365771,-0.0492614694 H,0,2.8199438524,-1.2746096552,-1.0710288314 H,0,2.8199454771,1.2746061826,-1.0710285419 H,0,-0.2171800671,-1.1761902762,1.8925691645 H,0,1.5372775179,-1.1683136293,2.0097898704 H,0,-0.2171784386,1.1761900088,1.8925695596 H,0,1.5372791566,1.1683109899,2.0097900666 H,0,0.8166192745,2.3883354316,-0.049260866 C,0,-0.4327369642,-0.7772731456,-0.8245425084 C,0,-0.4327359442,0.7772738139,-0.8245423374 C,0,-2.2949884622,0.0000014433,0.3089787038 H,0,-0.4040638888,-1.1843780997,-1.8398220149 H,0,-0.4040623033,1.1843789525,-1.8398217558 H,0,-2.1735545267,0.0000012619,1.4053499544 H,0,-3.3642050171,0.0000021414,0.0628668167 O,0,-1.690192417,-1.1450507364,-0.2559494087 O,0,-1.6901909559,1.145052915,-0.2559492268 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3393 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5144 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5144 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0861 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5539 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0934 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5542 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0937 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5539 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0937 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.0934 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.5511 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5545 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0942 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4282 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0942 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.4282 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.1031 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0972 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4128 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4128 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4085 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 123.85 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 121.7354 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4085 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.85 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.7354 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.0926 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 112.7187 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 106.3842 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 110.76 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 108.7912 calculate D2E/DX2 analytically ! ! A12 A(7,3,15) 109.9284 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.4855 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.9473 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 109.0063 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 111.3926 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 110.9586 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 106.9795 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.4855 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 111.3926 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.9586 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 108.9473 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.0063 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 106.9795 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.0926 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 112.7187 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 106.3842 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 110.76 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 108.7912 calculate D2E/DX2 analytically ! ! A30 A(14,6,16) 109.9284 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.5165 calculate D2E/DX2 analytically ! ! A32 A(3,15,18) 109.4157 calculate D2E/DX2 analytically ! ! A33 A(3,15,22) 113.8553 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 111.8418 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 104.9225 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 107.257 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 109.5165 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 109.4157 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 113.8553 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 111.8418 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 104.9225 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.257 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 109.2829 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 110.5058 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 110.5058 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 109.1156 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 109.1156 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 108.284 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 109.1101 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 109.1101 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.1085 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 179.1085 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 57.7496 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) -179.4956 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -58.9477 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,5) -121.3799 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,14) 1.375 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,16) 121.9229 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -57.7496 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 179.4956 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 58.9477 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 121.3799 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) -1.375 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -121.9229 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 54.778 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 176.8208 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) -66.7678 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) 178.7198 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,10) -59.2374 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,11) 57.1739 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) -60.3486 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) 61.6942 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,11) 178.1055 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -55.8613 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,18) 67.0577 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,22) -172.9563 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 60.3679 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,18) -176.713 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,22) -56.727 calculate D2E/DX2 analytically ! ! D32 D(7,3,15,16) -178.1911 calculate D2E/DX2 analytically ! ! D33 D(7,3,15,18) -55.272 calculate D2E/DX2 analytically ! ! D34 D(7,3,15,22) 64.714 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,12) 120.5656 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.3622 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.5656 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 119.0722 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,6) 120.3622 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,12) -119.0722 calculate D2E/DX2 analytically ! ! D43 D(11,4,5,13) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -54.778 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,14) -178.7198 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 60.3486 calculate D2E/DX2 analytically ! ! D47 D(12,5,6,1) -176.8209 calculate D2E/DX2 analytically ! ! D48 D(12,5,6,14) 59.2374 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,16) -61.6942 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 66.7678 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,14) -57.1739 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) -178.1055 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,15) 55.8613 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) -67.0577 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) 172.9563 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,15) -60.3679 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) 176.713 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) 56.727 calculate D2E/DX2 analytically ! ! D59 D(14,6,16,15) 178.1911 calculate D2E/DX2 analytically ! ! D60 D(14,6,16,19) 55.272 calculate D2E/DX2 analytically ! ! D61 D(14,6,16,23) -64.714 calculate D2E/DX2 analytically ! ! D62 D(3,15,16,6) 0.0 calculate D2E/DX2 analytically ! ! D63 D(3,15,16,19) 121.4683 calculate D2E/DX2 analytically ! ! D64 D(3,15,16,23) -122.5826 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,6) -121.4683 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) 0.0 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) 115.9491 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,6) 122.5826 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) -115.9491 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) 0.0 calculate D2E/DX2 analytically ! ! D71 D(3,15,22,17) 108.2535 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) -11.4744 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) -130.5502 calculate D2E/DX2 analytically ! ! D74 D(6,16,23,17) -108.2535 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) 11.4744 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) 130.5502 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -102.0056 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 137.811 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) 19.1564 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 102.0056 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -137.811 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) -19.1564 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 2.014239 0.669634 -0.665528 2 6 0 2.014238 -0.669637 -0.665529 3 6 0 0.792175 -1.295458 -0.026460 4 6 0 0.693018 -0.777120 1.435097 5 6 0 0.693019 0.777119 1.435098 6 6 0 0.792176 1.295457 -0.026459 7 1 0 0.816616 -2.388337 -0.049261 8 1 0 2.819944 -1.274610 -1.071029 9 1 0 2.819945 1.274606 -1.071029 10 1 0 -0.217180 -1.176190 1.892569 11 1 0 1.537278 -1.168314 2.009790 12 1 0 -0.217178 1.176190 1.892570 13 1 0 1.537279 1.168311 2.009790 14 1 0 0.816619 2.388335 -0.049261 15 6 0 -0.432737 -0.777273 -0.824543 16 6 0 -0.432736 0.777274 -0.824542 17 6 0 -2.294988 0.000001 0.308979 18 1 0 -0.404064 -1.184378 -1.839822 19 1 0 -0.404062 1.184379 -1.839822 20 1 0 -2.173555 0.000001 1.405350 21 1 0 -3.364205 0.000002 0.062867 22 8 0 -1.690192 -1.145051 -0.255949 23 8 0 -1.690191 1.145053 -0.255949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339271 0.000000 3 C 2.400716 1.514431 0.000000 4 C 2.872517 2.483909 1.553916 0.000000 5 C 2.483909 2.872517 2.538022 1.554239 0.000000 6 C 1.514431 2.400716 2.590914 2.538022 1.553916 7 H 3.341448 2.183578 1.093390 2.194223 3.498386 8 H 2.143286 1.086087 2.281098 3.324451 3.874799 9 H 1.086087 2.143286 3.436307 3.874799 3.324451 10 H 3.863957 3.432155 2.171565 1.094074 2.202989 11 H 3.280682 2.762879 2.172017 1.093653 2.197214 12 H 3.432155 3.863957 3.287934 2.202989 1.094074 13 H 2.762879 3.280682 3.282019 2.197214 1.093653 14 H 2.183578 3.341448 3.683945 3.498386 2.194223 15 C 2.847195 2.454498 1.551083 2.524539 2.964698 16 C 2.454498 2.847195 2.536446 2.964698 2.524539 17 C 4.468503 4.468503 3.364715 3.286373 3.286373 18 H 3.265657 2.737172 2.175226 3.477721 3.971922 19 H 2.737172 3.265657 3.296795 3.971922 3.477721 20 H 4.719593 4.719593 3.538904 2.970192 2.970192 21 H 5.468695 5.468695 4.354502 4.352930 4.352930 22 O 4.145317 3.757204 2.497485 2.945285 3.497724 23 O 3.757204 4.145317 3.488681 3.497724 2.945285 6 7 8 9 10 6 C 0.000000 7 H 3.683945 0.000000 8 H 3.436307 2.509525 0.000000 9 H 2.281098 4.298196 2.549216 0.000000 10 H 3.287934 2.511720 4.244611 4.900352 0.000000 11 H 3.282019 2.499500 3.338858 4.135763 1.758387 12 H 2.171565 4.188710 4.900352 4.244611 2.352380 13 H 2.172017 4.172384 4.135763 3.338858 2.930623 14 H 1.093390 4.776672 4.298196 2.509525 4.188710 15 C 2.536446 2.181162 3.299702 3.853687 2.754686 16 C 1.551083 3.490420 3.853687 3.299702 3.353384 17 C 3.364715 3.938855 5.448999 5.448999 2.865043 18 H 3.296795 2.479049 3.315631 4.126970 3.737076 19 H 2.175226 4.178571 4.126970 3.315631 4.420176 20 H 3.538904 4.094041 5.717702 5.717702 2.334140 21 H 4.354502 4.816223 6.415142 6.415142 3.825573 22 O 3.488681 2.805810 4.585027 5.182706 2.605162 23 O 2.497485 4.337239 5.182706 4.585027 3.489135 11 12 13 14 15 11 H 0.000000 12 H 2.930623 0.000000 13 H 2.336625 1.758387 0.000000 14 H 4.172384 2.511720 2.499500 0.000000 15 C 3.473803 3.353384 3.962285 3.490420 0.000000 16 C 3.962285 2.754686 3.473803 2.181162 1.554547 17 C 4.352468 2.865043 4.352468 3.938855 2.314521 18 H 4.311447 4.420176 4.911565 4.178571 1.094234 19 H 4.911565 3.737076 4.311447 2.479049 2.209003 20 H 3.937078 2.334140 3.937078 4.094041 2.933773 21 H 5.401852 3.825573 5.401852 4.816223 3.159930 22 O 3.943435 3.489135 4.571848 4.337239 1.428199 23 O 4.571848 2.605162 3.943435 2.805810 2.366395 16 17 18 19 20 16 C 0.000000 17 C 2.314521 0.000000 18 H 2.209003 3.097692 0.000000 19 H 1.094234 3.097692 2.368757 0.000000 20 H 2.933773 1.103076 3.881365 3.881365 0.000000 21 H 3.159930 1.097176 3.712872 3.712872 1.794411 22 O 2.366395 1.412822 2.040668 3.096615 2.074777 23 O 1.428199 1.412822 3.096615 2.040668 2.074777 21 22 23 21 H 0.000000 22 O 2.053073 0.000000 23 O 2.053073 2.290104 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 -2.019668 -0.669636 -0.667165 2 6 0 -2.019668 0.669636 -0.667165 3 6 0 -0.797605 1.295457 -0.028096 4 6 0 -0.698448 0.777120 1.433461 5 6 0 -0.698448 -0.777120 1.433461 6 6 0 -0.797605 -1.295457 -0.028096 7 1 0 -0.822047 2.388336 -0.050898 8 1 0 -2.825374 1.274608 -1.072665 9 1 0 -2.825374 -1.274608 -1.072665 10 1 0 0.211750 1.176190 1.890933 11 1 0 -1.542708 1.168313 2.008153 12 1 0 0.211750 -1.176190 1.890933 13 1 0 -1.542708 -1.168312 2.008153 14 1 0 -0.822047 -2.388336 -0.050897 15 6 0 0.427307 0.777273 -0.826179 16 6 0 0.427307 -0.777274 -0.826179 17 6 0 2.289559 0.000000 0.307342 18 1 0 0.398634 1.184378 -1.841459 19 1 0 0.398634 -1.184379 -1.841458 20 1 0 2.168125 0.000000 1.403713 21 1 0 3.358776 0.000000 0.061230 22 8 0 1.684762 1.145052 -0.257586 23 8 0 1.684762 -1.145052 -0.257586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122152 1.1815871 1.0826757 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.816619406128 -1.265428266896 -1.260759161726 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 -3.816619406128 -1.265428266896 -1.260759161726 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 -3.816619406128 -1.265428266896 -1.260759161726 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.816619406128 -1.265428266896 -1.260759161726 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.816619442703 1.265427887017 -1.260759467418 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.816619442703 1.265427887017 -1.260759467418 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.816619442703 1.265427887017 -1.260759467418 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.816619442703 1.265427887017 -1.260759467418 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.507254507110 2.448059326010 -0.053094357558 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 -1.507254507110 2.448059326010 -0.053094357558 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 -1.507254507110 2.448059326010 -0.053094357558 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.507254507110 2.448059326010 -0.053094357558 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.319875471829 1.468543723616 2.708848443284 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.319875471829 1.468543723616 2.708848443284 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.319875471829 1.468543723616 2.708848443284 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.319875471829 1.468543723616 2.708848443284 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.319875513304 -1.468543037738 2.708848812578 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 C5 Shell 18 SP 3 bf 62 - 65 -1.319875513304 -1.468543037738 2.708848812578 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 C5 Shell 19 SP 1 bf 66 - 69 -1.319875513304 -1.468543037738 2.708848812578 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.319875513304 -1.468543037738 2.708848812578 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.507254407609 -2.448059348946 -0.053093762734 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 C6 Shell 22 SP 3 bf 77 - 80 -1.507254407609 -2.448059348946 -0.053093762734 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 C6 Shell 23 SP 1 bf 81 - 84 -1.507254407609 -2.448059348946 -0.053093762734 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.507254407609 -2.448059348946 -0.053093762734 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.553443830913 4.513300941585 -0.096183360402 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.553443830913 4.513300941585 -0.096183360402 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 -1.553443830913 4.513300941585 -0.096183360402 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 -5.339183119935 2.408659575604 -2.027043846059 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 -5.339183119935 2.408659575604 -2.027043846059 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 -5.339183119935 2.408659575604 -2.027043846059 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 -5.339183013051 -2.408660211465 -2.027043299029 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 -5.339183013051 -2.408660211465 -2.027043299029 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 -5.339183013051 -2.408660211465 -2.027043299029 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 0.400149442245 2.222677688278 3.573344734240 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 0.400149442245 2.222677688278 3.573344734240 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 0.400149442245 2.222677688278 3.573344734240 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 -2.915294895240 2.207790796165 3.794859765401 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 -2.915294895240 2.207790796165 3.794859765401 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 -2.915294895240 2.207790796165 3.794859765401 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 0.400149296585 -2.222676810757 3.573345480736 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 0.400149296585 -2.222676810757 3.573345480736 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 0.400149296585 -2.222676810757 3.573345480736 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 -2.915295079955 -2.207789809334 3.794860136165 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 -2.915295079955 -2.207789809334 3.794860136165 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 -2.915295079955 -2.207789809334 3.794860136165 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -1.553443747161 -4.513300981459 -0.096182220131 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -1.553443747161 -4.513300981459 -0.096182220131 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -1.553443747161 -4.513300981459 -0.096182220131 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 0.807493441035 1.468833830341 -1.561252200055 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 132 - 135 0.807493441035 1.468833830341 -1.561252200055 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 136 - 139 0.807493441035 1.468833830341 -1.561252200055 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 0.807493441035 1.468833830341 -1.561252200055 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 0.807493450972 -1.468834183665 -1.561251876881 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 54 SP 3 bf 147 - 150 0.807493450972 -1.468834183665 -1.561251876881 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 55 SP 1 bf 151 - 154 0.807493450972 -1.468834183665 -1.561251876881 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 0.807493450972 -1.468834183665 -1.561251876881 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 4.326639731564 0.000000048301 0.580792456852 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 C17 Shell 58 SP 3 bf 162 - 165 4.326639731564 0.000000048301 0.580792456852 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 C17 Shell 59 SP 1 bf 166 - 169 4.326639731564 0.000000048301 0.580792456852 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 4.326639731564 0.000000048301 0.580792456852 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 176 - 176 0.753308673715 2.238150665344 -3.479852415713 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 62 S 1 bf 177 - 177 0.753308673715 2.238150665344 -3.479852415713 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 63 P 1 bf 178 - 180 0.753308673715 2.238150665344 -3.479852415713 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 64 S 3 bf 181 - 181 0.753308629746 -2.238151438667 -3.479851926019 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 65 S 1 bf 182 - 182 0.753308629746 -2.238151438667 -3.479851926019 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 66 P 1 bf 183 - 185 0.753308629746 -2.238151438667 -3.479851926019 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 67 S 3 bf 186 - 186 4.097162850203 0.000000239795 2.652633860464 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 68 S 1 bf 187 - 187 4.097162850203 0.000000239795 2.652633860464 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 69 P 1 bf 188 - 190 4.097162850203 0.000000239795 2.652633860464 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 70 S 3 bf 191 - 191 6.347166196941 0.000000061683 0.115708392208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 71 S 1 bf 192 - 192 6.347166196941 0.000000061683 0.115708392208 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 72 P 1 bf 193 - 195 6.347166196941 0.000000061683 0.115708392208 0.1100000000D+01 0.1000000000D+01 Atom O22 Shell 73 S 6 bf 196 - 196 3.183739412690 2.163834321971 -0.486766960613 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 O22 Shell 74 SP 3 bf 197 - 200 3.183739412690 2.163834321971 -0.486766960613 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 O22 Shell 75 SP 1 bf 201 - 204 3.183739412690 2.163834321971 -0.486766960613 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 76 D 1 bf 205 - 210 3.183739412690 2.163834321971 -0.486766960613 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 77 S 6 bf 211 - 211 3.183739505746 -2.163834395098 -0.486766616877 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 O23 Shell 78 SP 3 bf 212 - 215 3.183739505746 -2.163834395098 -0.486766616877 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 O23 Shell 79 SP 1 bf 216 - 219 3.183739505746 -2.163834395098 -0.486766616877 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 80 D 1 bf 220 - 225 3.183739505746 -2.163834395098 -0.486766616877 0.8000000000D+00 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9819767170 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= 225 RedAO= T EigKep= 6.94D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\ex2_exo_pdt_blyp.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=329173426. 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) = -500.601678748 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.66D+01 3.93D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.51D+01 9.03D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.13D-01 4.75D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.70D-04 2.30D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.78D-07 8.24D-05. 51 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.43D-10 2.65D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.30D-13 6.77D-08. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.36D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 88.34 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15235 -19.15235 -10.27716 -10.23832 -10.23813 Alpha occ. eigenvalues -- -10.19228 -10.19225 -10.18546 -10.18462 -10.18277 Alpha occ. eigenvalues -- -10.18259 -1.08236 -0.99204 -0.86303 -0.75248 Alpha occ. eigenvalues -- -0.74973 -0.74147 -0.64154 -0.61834 -0.59227 Alpha occ. eigenvalues -- -0.58763 -0.52746 -0.50922 -0.49720 -0.48505 Alpha occ. eigenvalues -- -0.44762 -0.43761 -0.43324 -0.40489 -0.40469 Alpha occ. eigenvalues -- -0.39464 -0.38549 -0.37625 -0.35213 -0.33599 Alpha occ. eigenvalues -- -0.32344 -0.30677 -0.29976 -0.26230 -0.26147 Alpha occ. eigenvalues -- -0.23802 Alpha virt. eigenvalues -- 0.01110 0.08126 0.10134 0.10918 0.12972 Alpha virt. eigenvalues -- 0.13588 0.13995 0.14505 0.15454 0.17170 Alpha virt. eigenvalues -- 0.17257 0.17582 0.20127 0.20551 0.20998 Alpha virt. eigenvalues -- 0.21932 0.22305 0.22756 0.23924 0.24598 Alpha virt. eigenvalues -- 0.25432 0.27882 0.31575 0.34381 0.39700 Alpha virt. eigenvalues -- 0.41998 0.48318 0.49676 0.51046 0.53451 Alpha virt. eigenvalues -- 0.54952 0.55037 0.56217 0.59404 0.59478 Alpha virt. eigenvalues -- 0.60466 0.61877 0.63370 0.63600 0.65989 Alpha virt. eigenvalues -- 0.66942 0.67600 0.70482 0.70610 0.76044 Alpha virt. eigenvalues -- 0.77797 0.79642 0.79669 0.81038 0.81875 Alpha virt. eigenvalues -- 0.82724 0.83066 0.83540 0.84272 0.84854 Alpha virt. eigenvalues -- 0.86535 0.88151 0.89963 0.90827 0.91620 Alpha virt. eigenvalues -- 0.92273 0.92599 0.94586 1.01292 1.02100 Alpha virt. eigenvalues -- 1.07890 1.08465 1.09628 1.13832 1.14059 Alpha virt. eigenvalues -- 1.17924 1.20651 1.23634 1.28390 1.29172 Alpha virt. eigenvalues -- 1.34649 1.37278 1.42601 1.42962 1.50382 Alpha virt. eigenvalues -- 1.51874 1.55129 1.56692 1.57223 1.62371 Alpha virt. eigenvalues -- 1.64469 1.67324 1.68785 1.70462 1.71746 Alpha virt. eigenvalues -- 1.73102 1.76987 1.78701 1.79600 1.84602 Alpha virt. eigenvalues -- 1.87186 1.88325 1.88680 1.93939 1.94043 Alpha virt. eigenvalues -- 1.95165 1.95879 1.96117 1.97969 1.98091 Alpha virt. eigenvalues -- 2.00592 2.00656 2.02363 2.03708 2.04411 Alpha virt. eigenvalues -- 2.08580 2.11775 2.12033 2.15571 2.15880 Alpha virt. eigenvalues -- 2.20558 2.24607 2.26403 2.27926 2.29868 Alpha virt. eigenvalues -- 2.31469 2.32706 2.35999 2.36072 2.37793 Alpha virt. eigenvalues -- 2.40036 2.40852 2.45018 2.45724 2.47652 Alpha virt. eigenvalues -- 2.49158 2.49747 2.52990 2.55149 2.56430 Alpha virt. eigenvalues -- 2.56592 2.58292 2.60758 2.60892 2.62753 Alpha virt. eigenvalues -- 2.64459 2.68522 2.70266 2.71904 2.76359 Alpha virt. eigenvalues -- 2.76399 2.77045 2.78397 2.82275 2.83774 Alpha virt. eigenvalues -- 2.83780 2.84609 2.86078 2.90883 2.93567 Alpha virt. eigenvalues -- 2.94185 2.97359 3.00014 3.02907 3.14024 Alpha virt. eigenvalues -- 3.18767 3.25602 3.26996 3.27822 3.35151 Alpha virt. eigenvalues -- 3.36459 3.41424 3.41717 3.43819 3.45486 Alpha virt. eigenvalues -- 3.45976 3.56255 3.67875 4.06222 4.30926 Alpha virt. eigenvalues -- 4.31564 4.39722 4.42145 4.58425 4.63807 Alpha virt. eigenvalues -- 4.69945 4.75832 4.85244 5.20887 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15235 -19.15235 -10.27716 -10.23832 -10.23813 1 1 C 1S 0.00002 0.00002 -0.00003 -0.00009 0.00009 2 2S 0.00011 0.00009 -0.00009 -0.00023 0.00023 3 2PX 0.00003 0.00001 -0.00002 -0.00006 0.00009 4 2PY -0.00001 0.00001 -0.00005 -0.00001 -0.00005 5 2PZ 0.00001 0.00000 0.00002 -0.00002 0.00011 6 3S -0.00101 -0.00050 0.00013 0.00064 -0.00003 7 3PX -0.00061 -0.00026 0.00035 0.00025 -0.00030 8 3PY -0.00026 0.00008 0.00033 -0.00013 0.00058 9 3PZ -0.00020 -0.00005 0.00014 0.00009 -0.00013 10 4XX 0.00001 0.00001 -0.00001 -0.00001 0.00000 11 4YY 0.00003 0.00002 -0.00003 -0.00006 0.00014 12 4ZZ 0.00005 0.00006 -0.00003 -0.00012 0.00013 13 4XY 0.00000 0.00002 0.00000 -0.00002 -0.00003 14 4XZ -0.00001 0.00000 0.00002 -0.00005 0.00007 15 4YZ 0.00001 0.00001 0.00000 -0.00007 0.00004 16 2 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00009 17 2S 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0.00000 217 3PX 0.00000 0.00000 -0.00015 0.00000 0.00000 218 3PY 0.00003 -0.00071 0.00000 -0.00636 0.00000 219 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 220 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 221 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 222 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 202 203 204 205 201 3S 0.79087 202 3PX 0.00000 0.23893 203 3PY 0.00000 0.00000 0.27932 204 3PZ 0.00000 0.00000 0.00000 0.35547 205 4XX -0.00187 0.00000 0.00000 0.00000 0.00108 206 4YY -0.01347 0.00000 0.00000 0.00000 -0.00011 207 4ZZ -0.00729 0.00000 0.00000 0.00000 0.00000 208 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 209 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 210 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 23 O 1S -0.00002 0.00000 0.00003 0.00000 0.00000 212 2S 0.00040 0.00000 -0.00071 0.00000 0.00000 213 2PX 0.00000 -0.00015 0.00000 0.00000 0.00000 214 2PY -0.00125 0.00000 -0.00636 0.00000 0.00000 215 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 216 3S 0.00696 0.00000 -0.00602 0.00000 -0.00003 217 3PX 0.00000 -0.00128 0.00000 0.00000 0.00000 218 3PY -0.00602 0.00000 -0.02560 0.00000 -0.00009 219 3PZ 0.00000 0.00000 0.00000 0.00019 0.00000 220 4XX -0.00003 0.00000 -0.00009 0.00000 0.00000 221 4YY -0.00031 0.00000 0.00008 0.00000 0.00000 222 4ZZ 0.00002 0.00000 -0.00002 0.00000 0.00000 223 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 206 207 208 209 210 206 4YY 0.00274 207 4ZZ -0.00004 0.00073 208 4XY 0.00000 0.00000 0.00152 209 4XZ 0.00000 0.00000 0.00000 0.00051 210 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 211 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 215 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 3S -0.00031 0.00002 0.00000 0.00000 0.00000 217 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 218 3PY 0.00008 -0.00002 0.00000 0.00000 0.00000 219 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 220 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 221 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 222 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 23 O 1S 2.07589 212 2S -0.04127 0.49574 213 2PX 0.00000 0.00000 0.60666 214 2PY 0.00000 0.00000 0.00000 0.66084 215 2PZ 0.00000 0.00000 0.00000 0.00000 0.76211 216 3S -0.04218 0.46041 0.00000 0.00000 0.00000 217 3PX 0.00000 0.00000 0.18666 0.00000 0.00000 218 3PY 0.00000 0.00000 0.00000 0.21430 0.00000 219 3PZ 0.00000 0.00000 0.00000 0.00000 0.25865 220 4XX -0.00054 -0.00075 0.00000 0.00000 0.00000 221 4YY -0.00041 -0.00503 0.00000 0.00000 0.00000 222 4ZZ -0.00041 -0.00492 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 217 218 219 220 216 3S 0.79087 217 3PX 0.00000 0.23893 218 3PY 0.00000 0.00000 0.27932 219 3PZ 0.00000 0.00000 0.00000 0.35547 220 4XX -0.00187 0.00000 0.00000 0.00000 0.00108 221 4YY -0.01347 0.00000 0.00000 0.00000 -0.00011 222 4ZZ -0.00729 0.00000 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 222 223 224 225 221 4YY 0.00274 222 4ZZ -0.00004 0.00073 223 4XY 0.00000 0.00000 0.00152 224 4XZ 0.00000 0.00000 0.00000 0.00051 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99215 2 2S 0.70644 3 2PX 0.68608 4 2PY 0.76647 5 2PZ 0.60013 6 3S 0.52194 7 3PX 0.23848 8 3PY 0.18962 9 3PZ 0.37484 10 4XX -0.00632 11 4YY -0.00106 12 4ZZ -0.02029 13 4XY 0.01168 14 4XZ 0.00375 15 4YZ 0.00729 16 2 C 1S 1.99215 17 2S 0.70644 18 2PX 0.68608 19 2PY 0.76647 20 2PZ 0.60013 21 3S 0.52194 22 3PX 0.23848 23 3PY 0.18962 24 3PZ 0.37484 25 4XX -0.00632 26 4YY -0.00106 27 4ZZ -0.02029 28 4XY 0.01168 29 4XZ 0.00375 30 4YZ 0.00729 31 3 C 1S 1.99305 32 2S 0.68075 33 2PX 0.68993 34 2PY 0.71917 35 2PZ 0.68570 36 3S 0.60836 37 3PX 0.21833 38 3PY 0.27663 39 3PZ 0.23453 40 4XX -0.00500 41 4YY -0.00208 42 4ZZ -0.00448 43 4XY 0.00617 44 4XZ 0.01055 45 4YZ 0.00603 46 4 C 1S 1.99232 47 2S 0.68462 48 2PX 0.72295 49 2PY 0.68340 50 2PZ 0.68456 51 3S 0.58166 52 3PX 0.31805 53 3PY 0.25684 54 3PZ 0.26059 55 4XX -0.00921 56 4YY -0.00463 57 4ZZ -0.00670 58 4XY 0.00644 59 4XZ 0.00860 60 4YZ 0.00677 61 5 C 1S 1.99232 62 2S 0.68462 63 2PX 0.72295 64 2PY 0.68340 65 2PZ 0.68456 66 3S 0.58166 67 3PX 0.31805 68 3PY 0.25684 69 3PZ 0.26059 70 4XX -0.00921 71 4YY -0.00463 72 4ZZ -0.00670 73 4XY 0.00644 74 4XZ 0.00860 75 4YZ 0.00677 76 6 C 1S 1.99305 77 2S 0.68075 78 2PX 0.68993 79 2PY 0.71917 80 2PZ 0.68570 81 3S 0.60836 82 3PX 0.21833 83 3PY 0.27663 84 3PZ 0.23453 85 4XX -0.00500 86 4YY -0.00208 87 4ZZ -0.00448 88 4XY 0.00617 89 4XZ 0.01055 90 4YZ 0.00603 91 7 H 1S 0.53968 92 2S 0.36175 93 3PX 0.00224 94 3PY 0.00763 95 3PZ 0.00219 96 8 H 1S 0.53543 97 2S 0.36563 98 3PX 0.00563 99 3PY 0.00394 100 3PZ 0.00354 101 9 H 1S 0.53543 102 2S 0.36563 103 3PX 0.00563 104 3PY 0.00394 105 3PZ 0.00354 106 10 H 1S 0.53427 107 2S 0.34557 108 3PX 0.00598 109 3PY 0.00295 110 3PZ 0.00320 111 11 H 1S 0.53611 112 2S 0.35315 113 3PX 0.00542 114 3PY 0.00287 115 3PZ 0.00369 116 12 H 1S 0.53427 117 2S 0.34557 118 3PX 0.00598 119 3PY 0.00295 120 3PZ 0.00320 121 13 H 1S 0.53611 122 2S 0.35315 123 3PX 0.00542 124 3PY 0.00287 125 3PZ 0.00369 126 14 H 1S 0.53968 127 2S 0.36175 128 3PX 0.00224 129 3PY 0.00763 130 3PZ 0.00219 131 15 C 1S 1.99270 132 2S 0.69935 133 2PX 0.60439 134 2PY 0.70654 135 2PZ 0.70889 136 3S 0.47912 137 3PX 0.12514 138 3PY 0.22844 139 3PZ 0.24791 140 4XX 0.00549 141 4YY -0.00203 142 4ZZ -0.00328 143 4XY 0.01042 144 4XZ 0.01498 145 4YZ 0.00740 146 16 C 1S 1.99270 147 2S 0.69935 148 2PX 0.60439 149 2PY 0.70654 150 2PZ 0.70889 151 3S 0.47912 152 3PX 0.12514 153 3PY 0.22844 154 3PZ 0.24791 155 4XX 0.00549 156 4YY -0.00203 157 4ZZ -0.00328 158 4XY 0.01042 159 4XZ 0.01498 160 4YZ 0.00740 161 17 C 1S 1.99200 162 2S 0.71555 163 2PX 0.71929 164 2PY 0.54007 165 2PZ 0.71978 166 3S 0.41387 167 3PX 0.21851 168 3PY 0.09686 169 3PZ 0.22261 170 4XX 0.00136 171 4YY 0.00476 172 4ZZ 0.00071 173 4XY 0.01896 174 4XZ 0.00672 175 4YZ 0.02036 176 18 H 1S 0.54417 177 2S 0.34480 178 3PX 0.00151 179 3PY 0.00290 180 3PZ 0.00703 181 19 H 1S 0.54417 182 2S 0.34480 183 3PX 0.00151 184 3PY 0.00290 185 3PZ 0.00703 186 20 H 1S 0.54710 187 2S 0.36339 188 3PX 0.00193 189 3PY 0.00130 190 3PZ 0.00764 191 21 H 1S 0.54622 192 2S 0.34175 193 3PX 0.00755 194 3PY 0.00102 195 3PZ 0.00218 196 22 O 1S 1.99234 197 2S 0.89172 198 2PX 0.89214 199 2PY 0.95926 200 2PZ 1.06501 201 3S 1.02882 202 3PX 0.49234 203 3PY 0.56667 204 3PZ 0.62658 205 4XX 0.00462 206 4YY -0.00332 207 4ZZ -0.01036 208 4XY 0.00762 209 4XZ 0.00346 210 4YZ 0.00552 211 23 O 1S 1.99234 212 2S 0.89172 213 2PX 0.89214 214 2PY 0.95926 215 2PZ 1.06501 216 3S 1.02882 217 3PX 0.49234 218 3PY 0.56667 219 3PZ 0.62658 220 4XX 0.00462 221 4YY -0.00332 222 4ZZ -0.01036 223 4XY 0.00762 224 4XZ 0.00346 225 4YZ 0.00552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934078 0.646554 -0.054270 -0.032379 -0.028469 0.344792 2 C 0.646554 4.934078 0.344792 -0.028469 -0.032379 -0.054270 3 C -0.054270 0.344792 5.037870 0.345228 -0.041339 0.008153 4 C -0.032379 -0.028469 0.345228 4.975748 0.359870 -0.041339 5 C -0.028469 -0.032379 -0.041339 0.359870 4.975748 0.345228 6 C 0.344792 -0.054270 0.008153 -0.041339 0.345228 5.037870 7 H 0.007098 -0.034958 0.380738 -0.039748 0.005253 -0.000135 8 H -0.046139 0.377214 -0.040689 0.003214 -0.000112 0.005385 9 H 0.377214 -0.046139 0.005385 -0.000112 0.003214 -0.040689 10 H 0.000977 0.004988 -0.033026 0.371780 -0.032783 0.001435 11 H 0.002063 -0.005003 -0.030034 0.377254 -0.030653 0.001600 12 H 0.004988 0.000977 0.001435 -0.032783 0.371780 -0.033026 13 H -0.005003 0.002063 0.001600 -0.030653 0.377254 -0.030034 14 H -0.034958 0.007098 -0.000135 0.005253 -0.039748 0.380738 15 C -0.017445 -0.034647 0.343512 -0.026455 -0.024468 -0.049475 16 C -0.034647 -0.017445 -0.049475 -0.024468 -0.026455 0.343512 17 C -0.000103 -0.000103 0.000871 0.000739 0.000739 0.000871 18 H 0.001696 0.001921 -0.062443 0.005979 0.000159 0.003112 19 H 0.001921 0.001696 0.003112 0.000159 0.005979 -0.062443 20 H -0.000114 -0.000114 0.002618 -0.001227 -0.001227 0.002618 21 H 0.000015 0.000015 -0.000404 0.000132 0.000132 -0.000404 22 O 0.000864 0.002463 -0.044905 -0.002394 0.000932 -0.000947 23 O 0.002463 0.000864 -0.000947 0.000932 -0.002394 -0.044905 7 8 9 10 11 12 1 C 0.007098 -0.046139 0.377214 0.000977 0.002063 0.004988 2 C -0.034958 0.377214 -0.046139 0.004988 -0.005003 0.000977 3 C 0.380738 -0.040689 0.005385 -0.033026 -0.030034 0.001435 4 C -0.039748 0.003214 -0.000112 0.371780 0.377254 -0.032783 5 C 0.005253 -0.000112 0.003214 -0.032783 -0.030653 0.371780 6 C -0.000135 0.005385 -0.040689 0.001435 0.001600 -0.033026 7 H 0.643191 -0.006555 -0.000136 -0.001534 -0.002838 -0.000144 8 H -0.006555 0.626299 -0.007133 -0.000193 0.000558 0.000020 9 H -0.000136 -0.007133 0.626299 0.000020 -0.000003 -0.000193 10 H -0.001534 -0.000193 0.000020 0.623367 -0.036259 -0.011461 11 H -0.002838 0.000558 -0.000003 -0.036259 0.627796 0.004405 12 H -0.000144 0.000020 -0.000193 -0.011461 0.004405 0.623367 13 H -0.000152 -0.000003 0.000558 0.004405 -0.012163 -0.036259 14 H -0.000001 -0.000136 -0.006555 -0.000144 -0.000152 -0.001534 15 C -0.036863 0.002044 0.000041 -0.010731 0.004412 0.002653 16 C 0.005671 0.000041 0.002044 0.002653 0.000252 -0.010731 17 C -0.000338 0.000000 0.000000 -0.000847 0.000001 -0.000847 18 H -0.005636 0.000387 0.000012 0.000281 -0.000173 -0.000041 19 H -0.000175 0.000012 0.000387 -0.000041 0.000010 0.000281 20 H 0.000081 0.000000 0.000000 -0.000429 0.000022 -0.000429 21 H -0.000002 0.000000 0.000000 0.000120 -0.000002 0.000120 22 O 0.000744 -0.000053 0.000003 0.009789 0.000157 -0.000397 23 O -0.000078 0.000003 -0.000053 -0.000397 -0.000018 0.009789 13 14 15 16 17 18 1 C -0.005003 -0.034958 -0.017445 -0.034647 -0.000103 0.001696 2 C 0.002063 0.007098 -0.034647 -0.017445 -0.000103 0.001921 3 C 0.001600 -0.000135 0.343512 -0.049475 0.000871 -0.062443 4 C -0.030653 0.005253 -0.026455 -0.024468 0.000739 0.005979 5 C 0.377254 -0.039748 -0.024468 -0.026455 0.000739 0.000159 6 C -0.030034 0.380738 -0.049475 0.343512 0.000871 0.003112 7 H -0.000152 -0.000001 -0.036863 0.005671 -0.000338 -0.005636 8 H -0.000003 -0.000136 0.002044 0.000041 0.000000 0.000387 9 H 0.000558 -0.006555 0.000041 0.002044 0.000000 0.000012 10 H 0.004405 -0.000144 -0.010731 0.002653 -0.000847 0.000281 11 H -0.012163 -0.000152 0.004412 0.000252 0.000001 -0.000173 12 H -0.036259 -0.001534 0.002653 -0.010731 -0.000847 -0.000041 13 H 0.627796 -0.002838 0.000252 0.004412 0.000001 0.000010 14 H -0.002838 0.643191 0.005671 -0.036863 -0.000338 -0.000175 15 C 0.000252 0.005671 4.852196 0.328108 -0.055848 0.385628 16 C 0.004412 -0.036863 0.328108 4.852196 -0.055848 -0.036634 17 C 0.000001 -0.000338 -0.055848 -0.055848 4.518265 0.005451 18 H 0.000010 -0.000175 0.385628 -0.036634 0.005451 0.647021 19 H -0.000173 -0.005636 -0.036634 0.385628 0.005451 -0.007005 20 H 0.000022 0.000081 0.001904 0.001904 0.362896 -0.000610 21 H -0.000002 -0.000002 0.002672 0.002672 0.382775 0.000233 22 O -0.000018 -0.000078 0.219703 -0.030758 0.263813 -0.041434 23 O 0.000157 0.000744 -0.030758 0.219703 0.263813 0.002677 19 20 21 22 23 1 C 0.001921 -0.000114 0.000015 0.000864 0.002463 2 C 0.001696 -0.000114 0.000015 0.002463 0.000864 3 C 0.003112 0.002618 -0.000404 -0.044905 -0.000947 4 C 0.000159 -0.001227 0.000132 -0.002394 0.000932 5 C 0.005979 -0.001227 0.000132 0.000932 -0.002394 6 C -0.062443 0.002618 -0.000404 -0.000947 -0.044905 7 H -0.000175 0.000081 -0.000002 0.000744 -0.000078 8 H 0.000012 0.000000 0.000000 -0.000053 0.000003 9 H 0.000387 0.000000 0.000000 0.000003 -0.000053 10 H -0.000041 -0.000429 0.000120 0.009789 -0.000397 11 H 0.000010 0.000022 -0.000002 0.000157 -0.000018 12 H 0.000281 -0.000429 0.000120 -0.000397 0.009789 13 H -0.000173 0.000022 -0.000002 -0.000018 0.000157 14 H -0.005636 0.000081 -0.000002 -0.000078 0.000744 15 C -0.036634 0.001904 0.002672 0.219703 -0.030758 16 C 0.385628 0.001904 0.002672 -0.030758 0.219703 17 C 0.005451 0.362896 0.382775 0.263813 0.263813 18 H -0.007005 -0.000610 0.000233 -0.041434 0.002677 19 H 0.647021 -0.000610 0.000233 0.002677 -0.041434 20 H -0.000610 0.735516 -0.075070 -0.053237 -0.053237 21 H 0.000233 -0.075070 0.651690 -0.033098 -0.033098 22 O 0.002677 -0.053237 -0.033098 8.277275 -0.048695 23 O -0.041434 -0.053237 -0.033098 -0.048695 8.277275 Mulliken charges: 1 1 C -0.071195 2 C -0.071195 3 C -0.117647 4 C -0.186261 5 C -0.186261 6 C -0.117647 7 H 0.086517 8 H 0.085835 9 H 0.085835 10 H 0.108026 11 H 0.098770 12 H 0.108026 13 H 0.098770 14 H 0.086517 15 C 0.174528 16 C 0.174528 17 C 0.308586 18 H 0.099585 19 H 0.099585 20 H 0.078643 21 H 0.101273 22 O -0.522407 23 O -0.522407 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014640 2 C 0.014640 3 C -0.031130 4 C 0.020534 5 C 0.020534 6 C -0.031130 15 C 0.274112 16 C 0.274112 17 C 0.488501 22 O -0.522407 23 O -0.522407 APT charges: 1 1 C -0.030743 2 C -0.030743 3 C 0.043353 4 C 0.069568 5 C 0.069568 6 C 0.043353 7 H -0.043821 8 H 0.008608 9 H 0.008608 10 H -0.021473 11 H -0.038010 12 H -0.021473 13 H -0.038010 14 H -0.043821 15 C 0.436619 16 C 0.436619 17 C 0.833568 18 H -0.063950 19 H -0.063950 20 H -0.102778 21 H -0.073624 22 O -0.688734 23 O -0.688734 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022135 2 C -0.022135 3 C -0.000467 4 C 0.010085 5 C 0.010085 6 C -0.000467 15 C 0.372668 16 C 0.372668 17 C 0.657166 22 O -0.688734 23 O -0.688734 Electronic spatial extent (au): = 1323.2675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3800 Y= 0.0000 Z= 0.1182 Tot= 1.3851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4838 YY= -66.7119 ZZ= -63.4770 XY= 0.0000 XZ= 2.2465 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4071 YY= -1.8210 ZZ= 1.4139 XY= 0.0000 XZ= 2.2465 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2425 YYY= 0.0000 ZZZ= -2.8198 XYY= -8.7298 XXY= 0.0000 XXZ= 1.6800 XZZ= 5.9482 YZZ= 0.0000 YYZ= -2.1600 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7044 YYYY= -446.5321 ZZZZ= -383.1594 XXXY= 0.0000 XXXZ= 18.3804 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.8611 ZZZY= 0.0000 XXYY= -234.4329 XXZZ= -209.8686 YYZZ= -135.9462 XXYZ= 0.0000 YYXZ= 4.0418 ZZXY= 0.0000 N-N= 6.769819767170D+02 E-N=-2.519209547995D+03 KE= 4.960456661247D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.152355 29.025949 2 O -19.152351 29.026034 3 O -10.277158 15.889265 4 O -10.238318 15.887210 5 O -10.238134 15.895767 6 O -10.192280 15.896173 7 O -10.192251 15.886145 8 O -10.185462 15.875287 9 O -10.184619 15.889661 10 O -10.182768 15.883490 11 O -10.182585 15.890037 12 O -1.082364 2.275274 13 O -0.992038 2.737595 14 O -0.863031 1.373082 15 O -0.752480 1.590284 16 O -0.749728 1.510241 17 O -0.741473 1.514053 18 O -0.641544 1.713324 19 O -0.618344 1.583836 20 O -0.592268 1.507384 21 O -0.587629 1.484839 22 O -0.527458 1.018600 23 O -0.509219 1.089893 24 O -0.497204 1.540418 25 O -0.485051 1.469632 26 O -0.447621 1.151003 27 O -0.437614 1.527300 28 O -0.433236 1.389971 29 O -0.404887 1.373798 30 O -0.404692 1.342875 31 O -0.394639 1.174986 32 O -0.385493 1.200106 33 O -0.376247 1.489589 34 O -0.352126 1.595757 35 O -0.335990 2.246581 36 O -0.323442 1.638015 37 O -0.306770 1.455367 38 O -0.299758 1.561117 39 O -0.262298 2.077468 40 O -0.261474 1.586088 41 O -0.238016 1.759339 42 V 0.011097 1.418474 43 V 0.081265 0.929281 44 V 0.101337 1.055305 45 V 0.109176 0.996688 46 V 0.129723 1.892890 47 V 0.135884 1.210360 48 V 0.139955 1.494324 49 V 0.145050 1.045505 50 V 0.154542 1.200847 51 V 0.171704 1.362472 52 V 0.172567 1.551361 53 V 0.175816 1.268860 54 V 0.201272 1.755119 55 V 0.205506 1.205385 56 V 0.209979 1.560340 57 V 0.219320 1.679583 58 V 0.223048 1.684349 59 V 0.227565 1.192440 60 V 0.239237 1.556482 61 V 0.245981 1.873907 62 V 0.254324 1.648371 63 V 0.278817 1.664098 64 V 0.315749 2.488950 65 V 0.343814 1.894435 66 V 0.397003 2.178035 67 V 0.419976 2.108308 68 V 0.483183 1.658337 69 V 0.496755 1.888478 70 V 0.510460 1.748754 71 V 0.534509 1.920695 72 V 0.549523 2.061545 73 V 0.550374 2.622762 74 V 0.562169 2.269961 75 V 0.594036 2.411695 76 V 0.594776 2.313187 77 V 0.604662 2.335931 78 V 0.618773 2.166095 79 V 0.633697 2.536175 80 V 0.636005 2.308347 81 V 0.659891 2.361808 82 V 0.669417 2.455622 83 V 0.675995 2.699368 84 V 0.704824 2.350100 85 V 0.706098 2.257171 86 V 0.760441 2.144569 87 V 0.777970 2.202207 88 V 0.796424 2.644369 89 V 0.796694 2.245920 90 V 0.810381 2.245813 91 V 0.818747 2.645300 92 V 0.827243 2.730994 93 V 0.830663 2.488144 94 V 0.835403 2.385808 95 V 0.842721 2.546136 96 V 0.848544 2.481118 97 V 0.865345 2.523750 98 V 0.881511 2.429539 99 V 0.899625 2.565080 100 V 0.908269 2.291607 101 V 0.916202 2.414663 102 V 0.922735 2.670725 103 V 0.925990 2.844758 104 V 0.945865 2.400099 105 V 1.012919 2.476083 106 V 1.021003 2.783479 107 V 1.078902 2.424097 108 V 1.084655 2.761460 109 V 1.096276 2.856813 110 V 1.138315 2.479483 111 V 1.140594 2.429576 112 V 1.179238 2.407370 113 V 1.206512 2.279103 114 V 1.236336 2.421194 115 V 1.283896 2.564886 116 V 1.291723 2.563376 117 V 1.346486 2.940143 118 V 1.372775 2.804419 119 V 1.426011 2.559214 120 V 1.429623 2.558856 121 V 1.503822 2.615262 122 V 1.518741 2.654580 123 V 1.551286 2.664868 124 V 1.566923 2.691711 125 V 1.572235 2.749859 126 V 1.623712 2.802862 127 V 1.644692 2.795954 128 V 1.673235 2.770447 129 V 1.687849 2.912462 130 V 1.704621 2.835348 131 V 1.717461 2.996035 132 V 1.731016 2.985308 133 V 1.769872 2.903797 134 V 1.787005 3.080568 135 V 1.796000 3.149556 136 V 1.846018 3.392866 137 V 1.871863 3.102073 138 V 1.883246 3.171847 139 V 1.886803 3.279997 140 V 1.939388 3.175219 141 V 1.940432 3.192448 142 V 1.951653 3.413200 143 V 1.958792 3.182092 144 V 1.961170 3.155325 145 V 1.979693 3.686366 146 V 1.980911 3.343167 147 V 2.005919 3.313218 148 V 2.006560 3.501883 149 V 2.023627 3.301142 150 V 2.037077 3.278600 151 V 2.044105 3.233352 152 V 2.085797 3.465537 153 V 2.117751 3.576654 154 V 2.120332 3.308678 155 V 2.155712 3.325794 156 V 2.158804 3.704842 157 V 2.205577 3.394758 158 V 2.246071 3.476480 159 V 2.264030 3.444629 160 V 2.279263 3.225955 161 V 2.298685 3.718046 162 V 2.314694 3.731310 163 V 2.327065 3.528949 164 V 2.359989 3.639053 165 V 2.360719 3.466781 166 V 2.377930 3.749930 167 V 2.400362 3.348900 168 V 2.408517 3.501919 169 V 2.450184 3.616932 170 V 2.457241 3.438064 171 V 2.476522 3.546673 172 V 2.491582 3.520792 173 V 2.497469 3.703208 174 V 2.529897 3.877843 175 V 2.551490 3.620000 176 V 2.564300 3.778672 177 V 2.565917 3.771862 178 V 2.582916 3.592405 179 V 2.607584 3.950904 180 V 2.608917 3.817827 181 V 2.627531 3.883217 182 V 2.644592 3.928962 183 V 2.685218 3.929435 184 V 2.702660 4.059800 185 V 2.719042 3.914769 186 V 2.763592 3.979892 187 V 2.763985 4.123939 188 V 2.770447 4.010210 189 V 2.783968 3.944766 190 V 2.822747 4.004507 191 V 2.837742 4.007588 192 V 2.837797 4.061501 193 V 2.846087 4.120699 194 V 2.860783 4.237182 195 V 2.908829 4.458137 196 V 2.935672 4.552801 197 V 2.941853 4.301842 198 V 2.973593 4.271501 199 V 3.000139 4.378261 200 V 3.029073 4.188993 201 V 3.140243 4.806367 202 V 3.187671 4.901240 203 V 3.256021 4.980687 204 V 3.269957 5.008080 205 V 3.278218 5.053014 206 V 3.351515 5.023170 207 V 3.364586 5.070183 208 V 3.414237 5.367770 209 V 3.417169 5.118717 210 V 3.438191 5.329835 211 V 3.454862 5.190021 212 V 3.459757 5.054935 213 V 3.562554 5.239343 214 V 3.678748 5.672890 215 V 4.062224 10.878426 216 V 4.309259 10.591817 217 V 4.315640 9.932923 218 V 4.397222 10.095112 219 V 4.421448 10.047587 220 V 4.584251 10.447261 221 V 4.638067 10.173007 222 V 4.699452 10.517425 223 V 4.758321 10.512751 224 V 4.852438 11.114173 225 V 5.208872 12.174530 Total kinetic energy from orbitals= 4.960456661247D+02 Exact polarizability: 97.054 0.000 88.182 6.495 0.000 79.779 Approx polarizability: 133.163 0.000 144.611 10.759 0.000 115.935 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.3366 -3.1579 0.0007 0.0009 0.0010 6.2111 Low frequencies --- 109.2666 159.3334 236.2619 Diagonal vibrational polarizability: 12.1543988 3.4477400 9.8497880 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 -- 109.2647 159.3317 236.2613 Red. masses -- 5.2834 2.3074 4.1825 Frc consts -- 0.0372 0.0345 0.1376 IR Inten -- 0.0510 7.9349 4.6137 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 0.06 2 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.06 3 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 -0.07 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 5 6 0.07 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 6 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 7 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 8 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 9 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 10 1 -0.12 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 11 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 12 1 0.12 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 13 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 14 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 15 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 16 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 17 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 18 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 19 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 20 1 0.00 -0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 21 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 22 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 23 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 4 5 6 A A A Frequencies -- 249.2439 349.7535 366.8451 Red. masses -- 1.8084 2.4568 4.4994 Frc consts -- 0.0662 0.1771 0.3568 IR Inten -- 0.0794 1.2768 0.0533 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 2 6 -0.01 -0.03 0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 3 6 0.00 -0.01 -0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 4 6 0.17 0.01 -0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 5 6 -0.17 0.01 0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 6 6 0.00 -0.01 0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 7 1 -0.01 -0.01 -0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 8 1 -0.03 -0.03 0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 9 1 0.03 -0.03 -0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 10 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 11 1 0.40 0.21 0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 12 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 13 1 -0.40 0.21 -0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 14 1 0.01 -0.01 0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 15 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 16 6 0.01 -0.01 0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 17 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 18 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 19 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 20 1 0.00 -0.03 0.00 0.06 0.00 0.01 0.00 0.04 0.00 21 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 22 8 -0.04 0.02 0.05 0.07 0.00 0.00 -0.21 0.03 0.08 23 8 0.04 0.02 -0.05 0.07 0.00 0.00 0.21 0.03 -0.08 7 8 9 A A A Frequencies -- 396.9353 488.8770 583.6986 Red. masses -- 4.5360 4.1437 4.1043 Frc consts -- 0.4211 0.5835 0.8239 IR Inten -- 0.4170 1.9137 0.3553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 0.21 0.20 0.00 0.08 0.09 0.13 0.18 2 6 0.14 -0.02 -0.21 0.20 0.00 0.08 -0.09 0.13 -0.18 3 6 0.10 -0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 -0.01 4 6 0.03 -0.16 -0.09 -0.04 0.00 0.01 -0.03 -0.09 -0.03 5 6 -0.03 -0.16 0.09 -0.04 0.00 0.01 0.03 -0.09 0.03 6 6 -0.10 -0.04 0.10 0.17 -0.02 0.00 0.19 0.09 0.01 7 1 0.02 -0.04 0.05 0.22 0.03 0.00 -0.09 0.10 0.12 8 1 0.26 0.01 -0.41 0.13 -0.04 0.16 -0.13 -0.04 -0.35 9 1 -0.26 0.01 0.41 0.13 0.04 0.16 0.13 -0.04 0.35 10 1 0.01 -0.17 -0.05 -0.19 0.02 0.29 0.10 -0.10 -0.28 11 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 0.14 -0.10 0.23 12 1 -0.01 -0.17 0.05 -0.19 -0.02 0.29 -0.10 -0.10 0.28 13 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 -0.14 -0.10 -0.23 14 1 -0.02 -0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 -0.12 15 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 -0.09 0.03 0.01 16 6 -0.09 0.09 0.04 -0.02 0.00 -0.11 0.09 0.03 -0.01 17 6 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 -0.06 0.00 18 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 -0.10 0.04 0.01 19 1 -0.18 0.07 0.06 -0.03 -0.03 -0.10 0.10 0.04 -0.01 20 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.02 0.00 21 1 0.00 -0.05 0.00 -0.15 0.00 -0.16 0.00 0.04 0.00 22 8 0.08 0.09 0.04 -0.17 0.01 0.04 -0.06 -0.10 -0.05 23 8 -0.08 0.09 -0.04 -0.17 -0.01 0.04 0.06 -0.10 0.05 10 11 12 A A A Frequencies -- 620.5188 638.2673 717.2780 Red. masses -- 3.7086 5.9078 1.5306 Frc consts -- 0.8413 1.4180 0.4640 IR Inten -- 0.3724 3.9842 36.0045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.06 0.14 0.14 -0.01 0.07 -0.04 0.00 0.12 2 6 0.16 -0.06 -0.14 0.14 0.01 0.07 -0.04 0.00 0.12 3 6 0.02 -0.03 0.13 -0.03 0.29 -0.01 -0.02 0.03 0.02 4 6 0.01 0.11 0.14 -0.01 0.05 -0.22 0.00 0.01 -0.05 5 6 -0.01 0.11 -0.14 -0.01 -0.05 -0.22 0.00 -0.01 -0.05 6 6 -0.02 -0.03 -0.13 -0.03 -0.29 -0.01 -0.02 -0.03 0.02 7 1 0.02 -0.03 -0.05 -0.10 0.29 -0.04 -0.03 0.03 0.03 8 1 0.31 0.02 -0.33 -0.03 -0.19 0.13 0.30 -0.02 -0.59 9 1 -0.31 0.02 0.33 -0.03 0.19 0.13 0.30 0.02 -0.59 10 1 0.07 0.04 0.08 0.04 -0.09 -0.21 -0.06 0.01 0.05 11 1 0.07 0.09 0.24 0.07 -0.07 -0.03 -0.06 -0.06 -0.09 12 1 -0.07 0.04 -0.08 0.04 0.09 -0.21 -0.06 -0.01 0.05 13 1 -0.07 0.09 -0.24 0.07 0.07 -0.03 -0.06 0.06 -0.09 14 1 -0.02 -0.03 0.05 -0.10 -0.29 -0.04 -0.03 -0.03 0.03 15 6 -0.05 -0.05 0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 16 6 0.05 -0.05 -0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 17 6 0.00 0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 18 1 -0.20 0.07 0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 19 1 0.20 0.07 -0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 20 1 0.00 0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 21 1 0.00 0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 22 8 -0.04 -0.02 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 23 8 0.04 -0.02 0.02 0.02 0.00 -0.03 0.01 0.01 0.01 13 14 15 A A A Frequencies -- 743.1670 792.4294 795.7002 Red. masses -- 9.8445 5.0963 3.8457 Frc consts -- 3.2034 1.8855 1.4346 IR Inten -- 0.2121 5.0709 0.0525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 2 6 -0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 3 6 -0.04 0.04 0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 4 6 0.00 0.01 0.03 0.06 -0.02 0.02 -0.03 0.08 0.15 5 6 0.00 -0.01 0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.15 6 6 -0.04 -0.04 0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 7 1 -0.16 0.04 0.07 -0.22 0.11 0.06 -0.19 0.20 -0.04 8 1 -0.02 -0.01 -0.04 0.15 -0.03 0.05 -0.16 -0.15 0.11 9 1 -0.02 0.01 -0.04 -0.15 -0.03 -0.05 -0.16 0.15 0.11 10 1 0.01 0.02 0.01 -0.06 -0.07 0.31 0.07 -0.03 0.05 11 1 0.02 0.00 0.07 -0.10 -0.06 -0.19 0.08 0.14 0.28 12 1 0.01 -0.02 0.01 0.06 -0.07 -0.31 0.07 0.03 0.05 13 1 0.02 0.00 0.07 0.10 -0.06 0.19 0.08 -0.14 0.28 14 1 -0.16 -0.04 0.07 0.22 0.11 -0.06 -0.19 -0.20 -0.04 15 6 0.12 0.17 0.00 -0.02 0.20 -0.14 0.03 0.11 -0.18 16 6 0.12 -0.17 0.00 0.02 0.20 0.14 0.03 -0.11 -0.18 17 6 -0.18 0.00 -0.16 0.00 -0.04 0.00 0.04 0.00 0.04 18 1 0.03 0.05 -0.05 0.01 0.15 -0.18 0.17 0.25 -0.13 19 1 0.03 -0.05 -0.05 -0.01 0.15 0.18 0.17 -0.25 -0.13 20 1 -0.45 0.00 -0.23 0.00 0.03 0.00 0.12 0.00 0.05 21 1 -0.16 0.00 0.02 0.00 0.27 0.00 0.04 0.00 0.00 22 8 0.05 0.48 0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.02 23 8 0.05 -0.48 0.04 0.18 -0.15 0.05 0.02 0.06 0.02 16 17 18 A A A Frequencies -- 828.4264 833.3692 867.3805 Red. masses -- 1.5170 2.6220 2.2067 Frc consts -- 0.6134 1.0729 0.9781 IR Inten -- 7.9681 4.6174 6.9278 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 2 6 0.06 -0.01 0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 3 6 -0.01 -0.05 0.02 0.00 0.11 -0.03 0.04 0.03 -0.10 4 6 -0.10 -0.05 -0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 5 6 -0.10 0.05 -0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 6 6 -0.01 0.05 0.02 0.00 0.11 0.03 0.04 -0.03 -0.10 7 1 0.01 -0.05 0.07 0.03 0.11 -0.14 0.19 0.02 -0.38 8 1 0.08 -0.01 0.01 -0.14 -0.20 -0.13 0.07 -0.01 -0.20 9 1 0.08 0.01 0.01 0.14 -0.20 0.13 0.07 0.01 -0.20 10 1 0.19 -0.34 -0.34 0.02 -0.16 0.32 0.10 -0.02 -0.04 11 1 0.23 0.29 0.22 -0.01 -0.16 0.24 0.09 0.31 0.14 12 1 0.19 0.34 -0.34 -0.02 -0.16 -0.32 0.10 0.02 -0.04 13 1 0.23 -0.29 0.22 0.01 -0.16 -0.24 0.09 -0.31 0.14 14 1 0.01 0.05 0.07 -0.03 0.11 0.14 0.19 -0.02 -0.38 15 6 0.02 0.00 -0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 16 6 0.02 0.00 -0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 18 1 -0.01 0.08 0.00 0.15 -0.24 -0.16 0.01 -0.29 -0.02 19 1 -0.01 -0.08 0.00 -0.15 -0.24 0.16 0.01 0.29 -0.02 20 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 21 1 0.00 0.00 0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 22 8 -0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 23 8 -0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 19 20 21 A A A Frequencies -- 949.9570 959.9554 966.0042 Red. masses -- 2.3500 2.4328 1.3985 Frc consts -- 1.2495 1.3208 0.7689 IR Inten -- 15.0683 0.2146 1.1991 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.07 0.14 0.04 0.06 -0.09 0.00 0.07 2 6 -0.08 -0.02 -0.07 0.14 -0.04 0.06 0.09 0.00 -0.07 3 6 0.09 0.04 -0.02 -0.13 -0.11 -0.05 -0.02 0.02 -0.02 4 6 0.06 -0.01 -0.03 0.01 0.08 0.01 -0.04 -0.01 0.01 5 6 -0.06 -0.01 0.03 0.01 -0.08 0.01 0.04 -0.01 -0.01 6 6 -0.09 0.04 0.02 -0.13 0.11 -0.05 0.02 0.02 0.02 7 1 0.26 0.05 -0.02 -0.41 -0.12 -0.24 -0.09 0.01 -0.06 8 1 -0.32 -0.23 0.10 0.14 -0.05 0.10 -0.20 0.07 0.61 9 1 0.32 -0.23 -0.10 0.14 0.05 0.10 0.20 0.07 -0.61 10 1 -0.03 -0.06 0.20 -0.06 0.36 -0.11 0.03 -0.02 -0.12 11 1 -0.05 0.01 -0.19 -0.08 -0.07 -0.04 0.05 -0.02 0.16 12 1 0.03 -0.06 -0.20 -0.06 -0.36 -0.11 -0.03 -0.02 0.12 13 1 0.05 0.01 0.19 -0.08 0.07 -0.04 -0.05 -0.02 -0.16 14 1 -0.26 0.05 0.02 -0.41 0.12 -0.24 0.09 0.01 0.06 15 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 0.03 -0.01 0.00 16 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 -0.03 -0.01 0.00 17 6 0.00 0.16 0.00 0.04 0.00 0.03 0.00 0.03 0.00 18 1 0.07 0.19 0.20 -0.02 0.02 0.01 0.06 -0.03 -0.01 19 1 -0.07 0.19 -0.20 -0.02 -0.02 0.01 -0.06 -0.03 0.01 20 1 0.00 0.07 0.00 0.02 0.00 0.02 0.00 0.03 0.00 21 1 0.00 0.27 0.00 0.04 0.00 0.02 0.00 0.05 0.00 22 8 0.01 -0.07 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 23 8 -0.01 -0.07 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 985.3138 997.7272 1022.9885 Red. masses -- 2.5971 4.8944 4.5242 Frc consts -- 1.4856 2.8706 2.7895 IR Inten -- 35.9977 16.1449 10.7812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.12 -0.02 0.01 0.02 -0.09 -0.09 -0.05 2 6 0.04 -0.02 0.12 -0.02 -0.01 0.02 0.09 -0.09 0.05 3 6 -0.04 0.08 -0.04 -0.03 -0.01 -0.01 0.04 0.25 -0.01 4 6 -0.06 -0.03 -0.02 0.00 0.01 0.00 -0.01 -0.07 -0.12 5 6 0.06 -0.03 0.02 0.00 -0.01 0.00 0.01 -0.07 0.12 6 6 0.04 0.08 0.04 -0.03 0.01 -0.01 -0.04 0.25 0.01 7 1 -0.19 0.07 -0.11 -0.29 -0.01 0.03 0.11 0.25 -0.14 8 1 0.31 0.10 -0.24 0.04 0.04 -0.02 0.07 -0.13 0.05 9 1 -0.31 0.10 0.24 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 10 1 0.03 -0.06 -0.19 -0.01 0.06 -0.01 -0.02 -0.14 -0.04 11 1 0.08 -0.06 0.20 0.00 -0.06 0.04 0.01 -0.10 -0.08 12 1 -0.03 -0.06 0.19 -0.01 -0.06 -0.01 0.02 -0.14 0.04 13 1 -0.08 -0.06 -0.20 0.00 0.06 0.04 -0.01 -0.10 0.08 14 1 0.19 0.07 0.11 -0.29 0.01 0.03 -0.11 0.25 0.14 15 6 0.09 -0.04 0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 16 6 -0.09 -0.04 -0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 17 6 0.00 0.20 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 18 1 0.26 0.00 0.06 0.34 0.06 0.10 -0.30 -0.20 0.07 19 1 -0.26 0.00 -0.06 0.34 -0.06 0.10 0.30 -0.20 -0.07 20 1 0.00 0.12 0.00 -0.21 0.00 -0.20 0.00 -0.12 0.00 21 1 0.00 0.29 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 22 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 23 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 25 26 27 A A A Frequencies -- 1025.7155 1048.5762 1062.9897 Red. masses -- 2.4575 2.1291 3.0570 Frc consts -- 1.5234 1.3793 2.0352 IR Inten -- 8.1081 0.9657 10.5818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.00 -0.04 0.03 -0.04 0.02 0.02 2 6 -0.04 0.01 -0.03 0.00 -0.04 -0.03 0.04 0.02 -0.02 3 6 0.08 -0.05 0.07 0.01 0.05 0.16 -0.10 0.00 0.02 4 6 -0.01 0.18 -0.06 -0.02 0.02 -0.07 0.12 0.00 -0.01 5 6 -0.01 -0.18 -0.06 0.02 0.02 0.07 -0.12 0.00 0.01 6 6 0.08 0.05 0.07 -0.01 0.05 -0.16 0.10 0.00 -0.02 7 1 0.05 -0.04 0.00 0.02 0.06 0.54 -0.36 0.00 0.01 8 1 0.05 0.19 0.06 -0.11 -0.19 -0.04 0.09 0.17 0.11 9 1 0.05 -0.19 0.06 0.11 -0.19 0.04 -0.09 0.17 -0.11 10 1 0.03 0.16 -0.10 -0.02 0.11 -0.14 -0.07 0.09 0.29 11 1 0.01 0.36 -0.15 0.01 0.12 -0.09 -0.12 -0.06 -0.33 12 1 0.03 -0.16 -0.10 0.02 0.11 0.14 0.07 0.09 -0.29 13 1 0.01 -0.36 -0.15 -0.01 0.12 0.09 0.12 -0.06 0.33 14 1 0.05 0.04 0.00 -0.02 0.06 -0.54 0.36 0.00 -0.01 15 6 -0.05 0.10 0.01 0.07 -0.05 -0.07 -0.16 -0.05 -0.06 16 6 -0.05 -0.10 0.01 -0.07 -0.05 0.07 0.16 -0.05 0.06 17 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.15 0.00 18 1 -0.12 0.41 0.13 0.09 -0.17 -0.12 0.02 -0.06 -0.06 19 1 -0.12 -0.41 0.13 -0.09 -0.17 0.12 -0.02 -0.06 0.06 20 1 0.04 0.00 0.01 0.00 0.07 0.00 0.00 -0.11 0.00 21 1 -0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.07 0.00 22 8 0.02 -0.02 0.01 0.00 -0.01 0.02 0.11 -0.04 0.06 23 8 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.11 -0.04 -0.06 28 29 30 A A A Frequencies -- 1088.8262 1113.3196 1133.8668 Red. masses -- 2.7616 2.8941 2.0058 Frc consts -- 1.9290 2.1135 1.5194 IR Inten -- 24.2480 13.1264 117.2130 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 0.03 0.01 -0.02 -0.01 -0.01 2 6 0.01 0.01 -0.03 0.00 0.03 -0.01 -0.02 0.01 -0.01 3 6 -0.06 0.03 0.16 -0.09 0.01 0.00 0.02 0.01 0.01 4 6 -0.02 0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 -0.01 5 6 -0.02 -0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 -0.01 6 6 -0.06 -0.03 0.16 0.09 0.01 0.00 0.02 -0.01 0.01 7 1 0.26 0.04 0.25 -0.40 0.00 0.04 -0.29 0.01 0.16 8 1 -0.18 -0.17 0.05 0.03 0.08 0.01 0.13 0.27 0.08 9 1 -0.18 0.17 0.05 -0.03 0.08 -0.01 0.13 -0.27 0.08 10 1 -0.04 0.34 -0.22 -0.06 0.09 0.26 0.01 -0.06 0.06 11 1 -0.02 -0.11 0.08 -0.10 -0.12 -0.26 0.02 0.15 -0.07 12 1 -0.04 -0.34 -0.22 0.06 0.09 -0.26 0.01 0.06 0.06 13 1 -0.02 0.11 0.08 0.10 -0.12 0.26 0.02 -0.15 -0.07 14 1 0.26 -0.04 0.25 0.40 0.00 -0.04 -0.29 -0.01 0.16 15 6 0.11 -0.13 -0.06 0.16 -0.04 0.13 0.07 0.04 0.02 16 6 0.11 0.13 -0.06 -0.16 -0.04 -0.13 0.07 -0.04 0.02 17 6 0.02 0.00 -0.01 0.00 -0.10 0.00 0.06 0.00 0.18 18 1 0.00 -0.18 -0.08 0.13 -0.23 0.05 0.03 -0.28 -0.12 19 1 0.00 0.18 -0.08 -0.13 -0.23 -0.05 0.03 0.28 -0.12 20 1 -0.10 0.00 -0.03 0.00 0.12 0.00 0.39 0.00 0.20 21 1 0.03 0.00 0.07 0.00 0.05 0.00 -0.05 0.00 -0.23 22 8 -0.04 0.01 0.00 -0.07 0.04 -0.05 -0.08 0.03 -0.08 23 8 -0.04 -0.01 0.00 0.07 0.04 0.05 -0.08 -0.03 -0.08 31 32 33 A A A Frequencies -- 1149.9459 1163.0643 1186.3619 Red. masses -- 1.3236 1.0847 2.0952 Frc consts -- 1.0312 0.8645 1.7374 IR Inten -- 29.4118 8.2472 119.4278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 2 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 3 6 0.01 -0.02 -0.03 -0.01 0.02 0.02 0.02 -0.01 -0.02 4 6 0.00 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 6 6 0.01 0.02 -0.03 -0.01 -0.02 0.02 0.02 0.01 -0.02 7 1 0.24 -0.02 -0.03 0.13 0.02 -0.31 -0.01 -0.01 -0.09 8 1 -0.21 -0.40 -0.14 0.17 0.32 0.09 -0.06 -0.11 -0.05 9 1 -0.21 0.40 -0.14 0.17 -0.32 0.09 -0.06 0.11 -0.05 10 1 -0.01 0.11 -0.08 -0.01 -0.02 -0.01 0.00 -0.04 0.04 11 1 0.00 -0.07 0.05 0.02 -0.33 0.25 0.01 -0.04 0.04 12 1 -0.01 -0.11 -0.08 -0.01 0.02 -0.01 0.00 0.04 0.04 13 1 0.00 0.07 0.05 0.02 0.33 0.25 0.01 0.04 0.04 14 1 0.24 0.02 -0.03 0.13 -0.02 -0.31 -0.01 0.01 -0.09 15 6 0.02 0.04 0.03 0.02 -0.01 0.00 0.05 0.05 0.04 16 6 0.02 -0.04 0.03 0.02 0.01 0.00 0.05 -0.05 0.04 17 6 -0.02 0.00 0.10 -0.01 0.00 0.03 0.21 0.00 -0.03 18 1 -0.04 0.23 0.11 -0.06 0.21 0.09 -0.07 0.18 0.09 19 1 -0.04 -0.23 0.11 -0.06 -0.21 0.09 -0.07 -0.18 0.09 20 1 0.32 0.00 0.13 0.09 0.00 0.04 -0.48 0.00 -0.12 21 1 -0.12 0.00 -0.29 -0.04 0.00 -0.09 0.36 0.00 0.61 22 8 -0.02 0.02 -0.05 -0.01 0.01 -0.01 -0.11 0.00 -0.02 23 8 -0.02 -0.02 -0.05 -0.01 -0.01 -0.01 -0.11 0.00 -0.02 34 35 36 A A A Frequencies -- 1201.8498 1212.7462 1260.5051 Red. masses -- 1.2953 1.0615 1.1807 Frc consts -- 1.1023 0.9198 1.1053 IR Inten -- 3.5735 0.0207 0.2148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 0.00 0.00 0.02 0.01 0.01 2 6 0.00 0.04 0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 3 6 0.01 0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 -0.01 4 6 -0.02 -0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.00 5 6 -0.02 0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.00 6 6 0.01 -0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 0.01 7 1 0.20 0.03 0.31 0.00 0.00 -0.04 -0.34 -0.01 0.06 8 1 0.14 0.22 0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 9 1 0.14 -0.22 0.02 0.00 0.00 0.00 0.02 0.02 0.01 10 1 -0.02 0.40 -0.34 0.00 0.00 0.01 0.04 -0.40 0.14 11 1 -0.01 -0.02 0.05 0.01 -0.01 0.01 0.04 0.40 -0.10 12 1 -0.02 -0.40 -0.34 0.00 0.00 -0.01 -0.04 -0.40 -0.14 13 1 -0.01 0.02 0.05 -0.01 -0.01 -0.01 -0.04 0.40 0.10 14 1 0.20 -0.03 0.31 0.00 0.00 0.04 0.34 -0.01 -0.06 15 6 -0.02 0.04 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 16 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 17 6 0.02 0.00 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 18 1 0.06 -0.05 -0.02 -0.01 0.07 0.03 -0.05 -0.14 -0.03 19 1 0.06 0.05 -0.02 0.01 0.07 -0.03 0.05 -0.14 0.03 20 1 -0.06 0.00 -0.02 0.00 0.70 0.00 0.00 0.02 0.00 21 1 0.04 0.00 0.05 0.00 -0.70 0.00 0.00 -0.04 0.00 22 8 0.00 -0.01 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1281.8623 1296.4174 1317.7391 Red. masses -- 1.4951 1.6536 1.2655 Frc consts -- 1.4474 1.6375 1.2947 IR Inten -- 3.3731 0.5877 0.2977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 0.00 2 6 -0.03 -0.03 0.00 0.01 -0.02 0.01 0.02 -0.03 0.00 3 6 0.11 -0.02 0.02 0.02 0.00 -0.11 -0.08 0.01 -0.01 4 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 -0.01 0.01 0.01 5 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 0.01 0.01 -0.01 6 6 0.11 0.02 0.02 -0.02 0.00 0.11 0.08 0.01 0.01 7 1 -0.27 -0.03 -0.08 0.04 0.02 0.52 0.33 0.02 0.13 8 1 -0.08 -0.15 -0.07 0.05 0.04 0.02 0.11 0.13 0.05 9 1 -0.08 0.15 -0.07 -0.05 0.04 -0.02 -0.11 0.13 -0.05 10 1 0.00 0.10 -0.15 0.02 0.27 -0.17 0.01 -0.22 0.15 11 1 0.03 -0.30 0.31 -0.03 0.10 -0.05 0.00 0.21 -0.11 12 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 -0.01 -0.22 -0.15 13 1 0.03 0.30 0.31 0.03 0.10 0.05 0.00 0.21 0.11 14 1 -0.27 0.03 -0.08 -0.04 0.02 -0.52 -0.33 0.02 -0.13 15 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 -0.01 -0.03 -0.02 16 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 0.01 -0.03 0.02 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 18 1 -0.20 -0.29 -0.16 0.11 -0.24 -0.05 0.34 0.26 0.09 19 1 -0.20 0.29 -0.16 -0.11 -0.24 0.05 -0.34 0.26 -0.09 20 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 22 8 0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 0.02 -0.02 23 8 0.01 0.02 0.02 0.00 0.00 0.00 0.02 0.02 0.02 40 41 42 A A A Frequencies -- 1329.5119 1338.0702 1364.3447 Red. masses -- 1.3075 1.3151 1.6683 Frc consts -- 1.3617 1.3872 1.8297 IR Inten -- 0.7092 0.0056 0.3360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 0.02 -0.01 0.01 2 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 0.02 0.01 0.01 3 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 -0.08 -0.06 -0.01 4 6 0.00 -0.02 0.03 0.00 0.07 -0.05 0.01 0.06 -0.02 5 6 0.00 -0.02 -0.03 0.00 0.07 0.05 0.01 -0.06 -0.02 6 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 -0.08 0.06 -0.01 7 1 -0.34 0.00 0.03 -0.13 0.00 0.36 0.46 -0.05 0.04 8 1 -0.13 -0.22 -0.07 0.06 0.14 0.04 0.03 0.02 0.03 9 1 0.13 -0.22 0.07 -0.06 0.14 -0.04 0.03 -0.02 0.03 10 1 0.01 0.16 -0.13 0.00 -0.18 0.17 0.01 -0.20 0.21 11 1 -0.02 0.05 -0.05 0.03 -0.36 0.29 0.00 -0.11 0.09 12 1 -0.01 0.16 0.13 0.00 -0.18 -0.17 0.01 0.20 0.21 13 1 0.02 0.05 0.05 -0.03 -0.36 -0.29 0.00 0.11 0.09 14 1 0.34 0.00 -0.03 0.13 0.00 -0.36 0.46 0.05 0.04 15 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 -0.01 0.12 0.00 16 6 0.01 -0.07 0.03 0.01 -0.03 0.01 -0.01 -0.12 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.12 0.43 0.17 -0.07 0.14 0.07 0.01 -0.33 -0.19 19 1 -0.12 0.43 -0.17 0.07 0.14 -0.07 0.01 0.33 -0.19 20 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 21 1 0.00 -0.12 0.00 0.00 -0.05 0.00 0.02 0.00 0.04 22 8 -0.02 0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.01 23 8 0.02 0.02 0.02 0.00 0.01 0.00 0.01 0.02 0.01 43 44 45 A A A Frequencies -- 1369.8145 1386.2767 1386.8738 Red. masses -- 1.2566 1.4686 1.3196 Frc consts -- 1.3892 1.6628 1.4955 IR Inten -- 7.8241 0.1554 1.1445 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.07 -0.02 0.03 -0.01 0.01 -0.01 2 6 0.00 -0.01 0.00 -0.07 -0.02 -0.03 -0.01 -0.01 -0.01 3 6 0.03 -0.02 -0.02 0.07 0.00 0.06 0.01 0.00 0.08 4 6 -0.01 0.06 -0.02 -0.01 0.00 -0.02 0.00 -0.06 0.01 5 6 -0.01 -0.06 -0.02 0.01 0.00 0.02 0.00 0.06 0.01 6 6 0.03 0.02 -0.02 -0.07 0.00 -0.06 0.01 0.00 0.08 7 1 -0.08 -0.03 0.22 -0.12 -0.01 -0.18 0.08 -0.01 -0.43 8 1 -0.01 -0.03 0.00 0.08 0.22 0.04 -0.02 -0.02 0.00 9 1 -0.01 0.03 0.00 -0.08 0.22 -0.04 -0.02 0.02 0.00 10 1 0.01 -0.11 0.08 -0.01 0.09 -0.09 0.01 0.14 -0.19 11 1 0.02 -0.19 0.20 0.02 -0.10 0.08 -0.03 0.11 -0.15 12 1 0.01 0.11 0.08 0.01 0.09 0.09 0.01 -0.14 -0.19 13 1 0.02 0.19 0.20 -0.02 -0.10 -0.08 -0.03 -0.11 -0.15 14 1 -0.08 0.03 0.22 0.12 -0.01 0.18 0.08 0.01 -0.43 15 6 -0.06 -0.03 0.01 -0.06 0.02 0.02 -0.03 0.05 0.00 16 6 -0.06 0.03 0.01 0.06 0.02 -0.02 -0.03 -0.05 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.57 0.10 0.06 0.54 -0.15 -0.05 0.42 -0.14 -0.09 19 1 0.57 -0.10 0.06 -0.54 -0.15 0.05 0.42 0.14 -0.09 20 1 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 21 1 0.02 0.00 0.02 0.00 -0.21 0.00 0.02 0.00 0.04 22 8 -0.01 0.02 -0.02 -0.02 0.01 -0.03 -0.01 0.00 -0.01 23 8 -0.01 -0.02 -0.02 0.02 0.01 0.03 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1402.2037 1449.0063 1506.0259 Red. masses -- 1.5328 1.2765 1.0743 Frc consts -- 1.7756 1.5791 1.4356 IR Inten -- 0.7688 8.2001 1.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.05 0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.09 -0.06 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.02 0.05 0.01 0.02 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 5 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 6 6 -0.02 0.05 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.01 7 1 -0.06 0.05 -0.02 -0.05 0.00 0.01 0.00 -0.01 0.01 8 1 0.21 0.45 0.11 0.01 0.02 0.00 -0.01 -0.02 0.00 9 1 -0.21 0.45 -0.11 -0.01 0.02 0.00 0.01 -0.02 0.00 10 1 -0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 0.27 0.32 11 1 0.00 0.15 -0.10 0.00 -0.01 0.01 0.32 0.24 0.28 12 1 0.01 0.16 0.11 0.00 -0.01 0.00 0.29 0.27 -0.32 13 1 0.00 0.15 0.10 0.00 -0.01 -0.01 -0.32 0.24 -0.28 14 1 0.06 0.05 0.02 0.05 0.00 -0.01 0.00 -0.01 -0.01 15 6 0.05 -0.03 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 16 6 -0.05 -0.03 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 18 1 -0.31 0.18 0.07 0.18 0.08 0.02 0.01 0.00 0.00 19 1 0.31 0.18 -0.07 -0.18 0.08 -0.02 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 21 1 0.00 0.06 0.00 0.00 0.62 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1524.1863 1575.1455 1685.8497 Red. masses -- 1.0983 1.0936 5.7921 Frc consts -- 1.5033 1.5987 9.6989 IR Inten -- 6.5309 4.2194 1.1149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 2 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 5 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 7 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 0.13 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 10 1 0.29 -0.26 -0.31 -0.05 0.05 0.04 0.03 -0.01 -0.06 11 1 -0.32 -0.24 -0.27 0.05 0.03 0.04 -0.04 0.00 -0.05 12 1 0.29 0.26 -0.31 -0.05 -0.05 0.04 0.03 0.01 -0.06 13 1 -0.32 0.24 -0.27 0.05 -0.03 0.04 -0.04 0.00 -0.05 14 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 0.13 15 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 16 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 17 6 -0.01 0.00 -0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 18 1 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.04 0.03 0.00 19 1 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.04 -0.03 0.00 20 1 0.11 0.00 0.02 0.70 0.00 0.07 0.00 0.00 0.00 21 1 0.02 0.00 0.10 0.13 0.00 0.67 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2968.1721 3054.1094 3062.8989 Red. masses -- 1.0693 1.0963 1.0615 Frc consts -- 5.5505 6.0251 5.8672 IR Inten -- 102.9717 88.7785 18.3234 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.40 0.16 0.19 11 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.39 0.17 0.25 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.40 0.16 -0.19 13 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.39 0.17 -0.25 14 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 17 6 0.00 0.00 -0.07 -0.08 0.00 0.04 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 -0.03 0.08 0.00 0.05 -0.12 19 1 0.00 0.01 0.01 0.00 0.03 0.08 0.00 0.05 0.12 20 1 -0.14 0.00 0.97 0.01 0.00 -0.18 0.00 0.00 0.00 21 1 0.19 0.00 -0.07 0.94 0.00 -0.23 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3066.5362 3072.3919 3080.2136 Red. masses -- 1.0866 1.0623 1.0873 Frc consts -- 6.0200 5.9081 6.0777 IR Inten -- 1.7132 32.7352 74.2969 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 4 6 0.00 -0.01 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 5 6 0.00 -0.01 0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 7 1 0.00 0.09 0.00 0.00 0.19 0.00 0.00 0.20 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.09 0.04 0.04 -0.40 -0.16 -0.19 0.06 0.02 0.03 11 1 -0.09 0.04 0.06 0.38 -0.16 -0.24 -0.07 0.03 0.05 12 1 -0.09 0.04 -0.04 -0.40 0.16 -0.19 0.06 -0.02 0.03 13 1 0.09 0.04 -0.06 0.38 0.16 -0.24 -0.07 -0.03 0.05 14 1 0.00 0.09 0.00 0.00 -0.19 0.00 0.00 -0.20 -0.01 15 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 16 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.01 -0.25 0.63 0.00 -0.02 0.05 0.01 -0.25 0.61 19 1 -0.01 -0.25 -0.63 0.00 0.02 0.05 0.01 0.25 0.61 20 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.03 0.00 0.01 -0.11 0.00 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.4521 3097.1545 3099.4839 Red. masses -- 1.0862 1.0877 1.1067 Frc consts -- 6.1243 6.1470 6.2643 IR Inten -- 74.8089 1.7162 0.1851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.07 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.01 -0.01 0.07 0.00 0.00 6 6 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.00 7 1 -0.02 0.69 -0.01 -0.02 0.64 -0.01 0.00 -0.02 0.00 8 1 0.04 -0.03 0.02 0.03 -0.03 0.01 0.00 0.00 0.00 9 1 -0.04 -0.03 -0.02 0.03 0.03 0.01 0.00 0.00 0.00 10 1 0.07 0.03 0.04 0.10 0.04 0.05 0.42 0.18 0.21 11 1 -0.04 0.02 0.03 -0.09 0.04 0.06 0.38 -0.17 -0.26 12 1 -0.07 0.03 -0.04 0.10 -0.04 0.05 -0.42 0.18 -0.21 13 1 0.04 0.02 -0.03 -0.09 -0.04 0.06 -0.38 -0.17 0.26 14 1 0.02 0.69 0.01 -0.02 -0.64 -0.01 0.00 -0.02 0.00 15 6 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.04 -0.10 0.00 0.08 -0.21 0.00 0.00 0.00 19 1 0.00 0.04 0.10 0.00 -0.08 -0.21 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3118.1224 3181.3015 3203.8326 Red. masses -- 1.1059 1.0857 1.1022 Frc consts -- 6.3349 6.4739 6.6656 IR Inten -- 39.7030 6.8552 29.0902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.05 -0.04 -0.02 2 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.05 0.04 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 8 1 0.00 0.00 0.00 0.52 -0.39 0.26 0.52 -0.39 0.26 9 1 0.00 0.00 0.00 -0.52 -0.39 -0.26 0.52 0.39 0.26 10 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 -0.18 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.38 0.18 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 19 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 20 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 896.892751527.387381666.92693 X 0.99994 0.00000 0.01129 Y 0.00000 1.00000 0.00000 Z -0.01129 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) 0.09657 0.05671 0.05196 Rotational constants (GHZ): 2.01222 1.18159 1.08268 Zero-point vibrational energy 524068.8 (Joules/Mol) 125.25544 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.21 229.24 339.93 358.61 503.22 (Kelvin) 527.81 571.10 703.38 839.81 892.79 918.32 1032.00 1069.25 1140.13 1144.83 1191.92 1199.03 1247.97 1366.77 1381.16 1389.86 1417.64 1435.51 1471.85 1475.77 1508.67 1529.40 1566.58 1601.82 1631.38 1654.51 1673.39 1706.91 1729.19 1744.87 1813.58 1844.31 1865.25 1895.93 1912.87 1925.18 1962.99 1970.86 1994.54 1995.40 2017.46 2084.79 2166.83 2192.96 2266.28 2425.56 4270.53 4394.18 4406.82 4412.06 4420.48 4431.73 4450.78 4456.11 4459.46 4486.28 4577.18 4609.59 Zero-point correction= 0.199607 (Hartree/Particle) Thermal correction to Energy= 0.207671 Thermal correction to Enthalpy= 0.208615 Thermal correction to Gibbs Free Energy= 0.166878 Sum of electronic and zero-point Energies= -500.402071 Sum of electronic and thermal Energies= -500.394008 Sum of electronic and thermal Enthalpies= -500.393064 Sum of electronic and thermal Free Energies= -500.434801 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.315 33.893 87.843 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.214 Vibrational 128.538 27.931 17.661 Vibration 1 0.606 1.942 3.282 Vibration 2 0.621 1.892 2.558 Vibration 3 0.655 1.785 1.831 Vibration 4 0.662 1.764 1.736 Vibration 5 0.727 1.576 1.167 Vibration 6 0.740 1.540 1.093 Vibration 7 0.763 1.477 0.974 Vibration 8 0.845 1.275 0.687 Vibration 9 0.941 1.067 0.479 Vibration 10 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.174459D-76 -76.758306 -176.742531 Total V=0 0.113361D+16 15.054463 34.664182 Vib (Bot) 0.437487D-90 -90.359035 -208.059366 Vib (Bot) 1 0.187475D+01 0.272942 0.628473 Vib (Bot) 2 0.126910D+01 0.103494 0.238304 Vib (Bot) 3 0.831337D+00 -0.080223 -0.184720 Vib (Bot) 4 0.783335D+00 -0.106052 -0.244194 Vib (Bot) 5 0.527598D+00 -0.277697 -0.639421 Vib (Bot) 6 0.497349D+00 -0.303339 -0.698463 Vib (Bot) 7 0.450036D+00 -0.346752 -0.798427 Vib (Bot) 8 0.339489D+00 -0.469174 -1.080314 Vib (Bot) 9 0.260095D+00 -0.584867 -1.346707 Vib (Bot) 10 0.235546D+00 -0.627924 -1.445849 Vib (V=0) 0.284272D+02 1.453734 3.347346 Vib (V=0) 1 0.244028D+01 0.387439 0.892111 Vib (V=0) 2 0.186404D+01 0.270455 0.622746 Vib (V=0) 3 0.147011D+01 0.167351 0.385340 Vib (V=0) 4 0.142931D+01 0.155126 0.357191 Vib (V=0) 5 0.122688D+01 0.088803 0.204477 Vib (V=0) 6 0.120523D+01 0.081072 0.186674 Vib (V=0) 7 0.117271D+01 0.069189 0.159313 Vib (V=0) 8 0.110436D+01 0.043111 0.099267 Vib (V=0) 9 0.106360D+01 0.026780 0.061663 Vib (V=0) 10 0.105270D+01 0.022306 0.051362 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.540941D+06 5.733150 13.201065 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067700 0.000043442 0.000039220 2 6 -0.000067693 -0.000043439 0.000039220 3 6 0.000073483 0.000031408 -0.000025624 4 6 0.000002797 0.000054963 0.000021658 5 6 0.000002795 -0.000054962 0.000021655 6 6 0.000073497 -0.000031407 -0.000025620 7 1 -0.000000976 0.000014784 0.000004073 8 1 -0.000002171 -0.000009633 -0.000004303 9 1 -0.000002170 0.000009632 -0.000004302 10 1 0.000047817 -0.000009443 -0.000009779 11 1 -0.000011362 -0.000011096 0.000018699 12 1 0.000047817 0.000009445 -0.000009781 13 1 -0.000011364 0.000011094 0.000018701 14 1 -0.000000979 -0.000014786 0.000004072 15 6 -0.000041948 -0.000085741 -0.000019716 16 6 -0.000041955 0.000085739 -0.000019719 17 6 -0.000233605 -0.000000007 0.000216847 18 1 -0.000021606 0.000011640 0.000028426 19 1 -0.000021606 -0.000011640 0.000028428 20 1 0.000064004 0.000000001 -0.000114454 21 1 0.000090677 0.000000000 -0.000030700 22 8 0.000061122 -0.000090331 -0.000088500 23 8 0.000061127 0.000090338 -0.000088501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233605 RMS 0.000058133 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000107681 RMS 0.000025113 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00346 0.00379 0.01037 0.01355 Eigenvalues --- 0.01957 0.02282 0.02426 0.02734 0.03415 Eigenvalues --- 0.03796 0.03985 0.04028 0.04253 0.04456 Eigenvalues --- 0.04537 0.04883 0.05622 0.06029 0.06484 Eigenvalues --- 0.06741 0.06797 0.07853 0.08192 0.08435 Eigenvalues --- 0.08587 0.08813 0.09471 0.09773 0.10094 Eigenvalues --- 0.10663 0.11025 0.11127 0.11417 0.12519 Eigenvalues --- 0.17337 0.17937 0.19544 0.19741 0.22067 Eigenvalues --- 0.22905 0.23660 0.24686 0.25446 0.26760 Eigenvalues --- 0.27027 0.29425 0.29930 0.31692 0.31837 Eigenvalues --- 0.33307 0.33349 0.33663 0.33810 0.33868 Eigenvalues --- 0.33910 0.34088 0.34333 0.34852 0.35897 Eigenvalues --- 0.35994 0.39302 0.53238 Angle between quadratic step and forces= 72.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059732 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53086 0.00001 0.00000 0.00005 0.00005 2.53091 R2 2.86186 -0.00009 0.00000 -0.00031 -0.00031 2.86155 R3 2.05241 0.00001 0.00000 0.00002 0.00002 2.05242 R4 2.86186 -0.00009 0.00000 -0.00031 -0.00031 2.86155 R5 2.05241 0.00001 0.00000 0.00002 0.00002 2.05242 R6 2.93648 0.00003 0.00000 0.00010 0.00010 2.93658 R7 2.06621 -0.00001 0.00000 -0.00004 -0.00004 2.06617 R8 2.93112 0.00005 0.00000 0.00021 0.00021 2.93134 R9 2.93709 -0.00002 0.00000 -0.00025 -0.00025 2.93684 R10 2.06750 -0.00004 0.00000 -0.00009 -0.00009 2.06741 R11 2.06671 0.00000 0.00000 0.00002 0.00002 2.06673 R12 2.93648 0.00003 0.00000 0.00010 0.00010 2.93658 R13 2.06750 -0.00004 0.00000 -0.00009 -0.00009 2.06741 R14 2.06671 0.00000 0.00000 0.00002 0.00002 2.06673 R15 2.06621 -0.00001 0.00000 -0.00004 -0.00004 2.06617 R16 2.93112 0.00005 0.00000 0.00021 0.00021 2.93134 R17 2.93767 0.00008 0.00000 0.00040 0.00040 2.93807 R18 2.06780 -0.00003 0.00000 -0.00011 -0.00011 2.06769 R19 2.69891 -0.00004 0.00000 -0.00014 -0.00014 2.69876 R20 2.06780 -0.00003 0.00000 -0.00011 -0.00011 2.06769 R21 2.69891 -0.00004 0.00000 -0.00014 -0.00014 2.69876 R22 2.08451 -0.00011 0.00000 -0.00044 -0.00044 2.08407 R23 2.07336 -0.00008 0.00000 -0.00037 -0.00037 2.07299 R24 2.66985 0.00009 0.00000 0.00041 0.00041 2.67026 R25 2.66985 0.00009 0.00000 0.00041 0.00041 2.67026 A1 1.99680 0.00001 0.00000 0.00000 0.00000 1.99680 A2 2.16159 0.00000 0.00000 0.00003 0.00003 2.16162 A3 2.12468 -0.00001 0.00000 -0.00003 -0.00003 2.12465 A4 1.99680 0.00001 0.00000 0.00000 0.00000 1.99680 A5 2.16159 0.00000 0.00000 0.00003 0.00003 2.16162 A6 2.12468 -0.00001 0.00000 -0.00003 -0.00003 2.12465 A7 1.88657 -0.00002 0.00000 -0.00005 -0.00005 1.88652 A8 1.96731 0.00000 0.00000 0.00003 0.00003 1.96734 A9 1.85675 0.00000 0.00000 -0.00013 -0.00013 1.85663 A10 1.93313 0.00000 0.00000 -0.00013 -0.00013 1.93300 A11 1.89876 0.00004 0.00000 0.00034 0.00034 1.89911 A12 1.91861 -0.00002 0.00000 -0.00006 -0.00006 1.91856 A13 1.91088 0.00000 0.00000 -0.00001 -0.00001 1.91088 A14 1.90149 -0.00001 0.00000 -0.00005 -0.00005 1.90144 A15 1.90252 0.00001 0.00000 0.00002 0.00002 1.90254 A16 1.94417 0.00002 0.00000 0.00025 0.00025 1.94441 A17 1.93659 0.00000 0.00000 0.00011 0.00011 1.93670 A18 1.86714 -0.00001 0.00000 -0.00033 -0.00033 1.86682 A19 1.91088 0.00000 0.00000 -0.00001 -0.00001 1.91088 A20 1.94417 0.00002 0.00000 0.00025 0.00025 1.94441 A21 1.93659 0.00000 0.00000 0.00011 0.00011 1.93670 A22 1.90149 -0.00001 0.00000 -0.00005 -0.00005 1.90144 A23 1.90252 0.00001 0.00000 0.00002 0.00002 1.90254 A24 1.86714 -0.00001 0.00000 -0.00033 -0.00033 1.86682 A25 1.88657 -0.00002 0.00000 -0.00005 -0.00005 1.88652 A26 1.96731 0.00000 0.00000 0.00003 0.00003 1.96734 A27 1.85675 0.00000 0.00000 -0.00013 -0.00013 1.85663 A28 1.93313 0.00000 0.00000 -0.00013 -0.00013 1.93300 A29 1.89876 0.00004 0.00000 0.00034 0.00034 1.89911 A30 1.91861 -0.00002 0.00000 -0.00006 -0.00006 1.91856 A31 1.91142 -0.00002 0.00000 -0.00014 -0.00014 1.91129 A32 1.90966 0.00001 0.00000 -0.00004 -0.00004 1.90962 A33 1.98715 0.00001 0.00000 0.00048 0.00048 1.98763 A34 1.95201 0.00001 0.00000 -0.00002 -0.00002 1.95199 A35 1.83124 0.00002 0.00000 -0.00002 -0.00002 1.83122 A36 1.87199 -0.00002 0.00000 -0.00025 -0.00025 1.87174 A37 1.91142 -0.00002 0.00000 -0.00014 -0.00014 1.91129 A38 1.90966 0.00001 0.00000 -0.00004 -0.00004 1.90962 A39 1.98715 0.00001 0.00000 0.00048 0.00048 1.98763 A40 1.95201 0.00001 0.00000 -0.00002 -0.00002 1.95199 A41 1.83124 0.00002 0.00000 -0.00002 -0.00002 1.83122 A42 1.87199 -0.00002 0.00000 -0.00025 -0.00025 1.87174 A43 1.90735 0.00006 0.00000 0.00092 0.00092 1.90827 A44 1.92869 -0.00002 0.00000 -0.00014 -0.00014 1.92855 A45 1.92869 -0.00002 0.00000 -0.00014 -0.00014 1.92855 A46 1.90443 -0.00001 0.00000 -0.00018 -0.00018 1.90425 A47 1.90443 -0.00001 0.00000 -0.00018 -0.00018 1.90425 A48 1.88991 0.00000 0.00000 -0.00030 -0.00030 1.88961 A49 1.90433 -0.00001 0.00000 -0.00033 -0.00033 1.90400 A50 1.90433 -0.00001 0.00000 -0.00033 -0.00033 1.90400 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12603 0.00000 0.00000 -0.00019 -0.00019 -3.12623 D3 3.12603 0.00000 0.00000 0.00019 0.00019 3.12623 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00792 0.00001 0.00000 0.00005 0.00005 1.00797 D6 -3.13279 0.00000 0.00000 -0.00013 -0.00013 -3.13292 D7 -1.02883 -0.00003 0.00000 -0.00026 -0.00026 -1.02909 D8 -2.11848 0.00001 0.00000 -0.00014 -0.00014 -2.11862 D9 0.02400 0.00000 0.00000 -0.00032 -0.00032 0.02368 D10 2.12796 -0.00002 0.00000 -0.00045 -0.00045 2.12750 D11 -1.00792 -0.00001 0.00000 -0.00005 -0.00005 -1.00797 D12 3.13279 0.00000 0.00000 0.00013 0.00013 3.13292 D13 1.02883 0.00003 0.00000 0.00026 0.00026 1.02909 D14 2.11848 -0.00001 0.00000 0.00014 0.00014 2.11862 D15 -0.02400 0.00000 0.00000 0.00032 0.00032 -0.02368 D16 -2.12796 0.00002 0.00000 0.00045 0.00045 -2.12750 D17 0.95606 0.00000 0.00000 0.00004 0.00004 0.95610 D18 3.08611 0.00002 0.00000 0.00031 0.00031 3.08641 D19 -1.16532 0.00000 0.00000 -0.00010 -0.00010 -1.16542 D20 3.11925 -0.00001 0.00000 -0.00004 -0.00004 3.11921 D21 -1.03389 0.00000 0.00000 0.00023 0.00023 -1.03366 D22 0.99787 -0.00001 0.00000 -0.00018 -0.00018 0.99770 D23 -1.05328 0.00000 0.00000 0.00004 0.00004 -1.05324 D24 1.07677 0.00001 0.00000 0.00031 0.00031 1.07707 D25 3.10853 -0.00001 0.00000 -0.00010 -0.00010 3.10843 D26 -0.97496 0.00000 0.00000 -0.00016 -0.00016 -0.97513 D27 1.17038 -0.00001 0.00000 -0.00030 -0.00030 1.17007 D28 -3.01866 -0.00002 0.00000 -0.00034 -0.00034 -3.01899 D29 1.05362 -0.00001 0.00000 -0.00012 -0.00012 1.05350 D30 -3.08422 -0.00001 0.00000 -0.00026 -0.00026 -3.08448 D31 -0.99007 -0.00002 0.00000 -0.00029 -0.00029 -0.99037 D32 -3.11002 0.00000 0.00000 -0.00009 -0.00009 -3.11011 D33 -0.96468 0.00000 0.00000 -0.00023 -0.00023 -0.96491 D34 1.12947 -0.00001 0.00000 -0.00027 -0.00027 1.12921 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10427 0.00000 0.00000 0.00009 0.00009 2.10436 D37 -2.10072 -0.00001 0.00000 -0.00009 -0.00009 -2.10081 D38 -2.10427 0.00000 0.00000 -0.00009 -0.00009 -2.10436 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07820 -0.00001 0.00000 -0.00018 -0.00018 2.07802 D41 2.10072 0.00001 0.00000 0.00009 0.00009 2.10081 D42 -2.07820 0.00001 0.00000 0.00018 0.00018 -2.07802 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95606 0.00000 0.00000 -0.00004 -0.00004 -0.95610 D45 -3.11925 0.00001 0.00000 0.00004 0.00004 -3.11921 D46 1.05328 0.00000 0.00000 -0.00004 -0.00004 1.05324 D47 -3.08611 -0.00002 0.00000 -0.00031 -0.00031 -3.08641 D48 1.03389 0.00000 0.00000 -0.00023 -0.00023 1.03366 D49 -1.07677 -0.00001 0.00000 -0.00031 -0.00031 -1.07707 D50 1.16532 0.00000 0.00000 0.00010 0.00010 1.16542 D51 -0.99787 0.00001 0.00000 0.00018 0.00018 -0.99770 D52 -3.10853 0.00001 0.00000 0.00010 0.00010 -3.10843 D53 0.97496 0.00000 0.00000 0.00016 0.00016 0.97513 D54 -1.17038 0.00001 0.00000 0.00030 0.00030 -1.17007 D55 3.01866 0.00002 0.00000 0.00034 0.00034 3.01899 D56 -1.05362 0.00001 0.00000 0.00012 0.00012 -1.05350 D57 3.08422 0.00001 0.00000 0.00026 0.00026 3.08448 D58 0.99007 0.00002 0.00000 0.00029 0.00029 0.99037 D59 3.11002 0.00000 0.00000 0.00009 0.00009 3.11011 D60 0.96468 0.00000 0.00000 0.00023 0.00023 0.96491 D61 -1.12947 0.00001 0.00000 0.00027 0.00027 -1.12921 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12002 0.00000 0.00000 -0.00016 -0.00016 2.11986 D64 -2.13947 -0.00001 0.00000 -0.00048 -0.00048 -2.13995 D65 -2.12002 0.00000 0.00000 0.00016 0.00016 -2.11986 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02369 -0.00002 0.00000 -0.00032 -0.00032 2.02338 D68 2.13947 0.00001 0.00000 0.00048 0.00048 2.13995 D69 -2.02369 0.00002 0.00000 0.00032 0.00032 -2.02338 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.88938 -0.00001 0.00000 -0.00147 -0.00147 1.88791 D72 -0.20027 0.00000 0.00000 -0.00155 -0.00155 -0.20182 D73 -2.27853 0.00000 0.00000 -0.00140 -0.00140 -2.27993 D74 -1.88938 0.00001 0.00000 0.00147 0.00147 -1.88791 D75 0.20027 0.00000 0.00000 0.00155 0.00155 0.20182 D76 2.27853 0.00000 0.00000 0.00140 0.00140 2.27993 D77 -1.78033 0.00004 0.00000 0.00303 0.00303 -1.77730 D78 2.40526 -0.00002 0.00000 0.00209 0.00209 2.40735 D79 0.33434 0.00000 0.00000 0.00259 0.00259 0.33693 D80 1.78033 -0.00004 0.00000 -0.00303 -0.00303 1.77730 D81 -2.40526 0.00002 0.00000 -0.00209 -0.00209 -2.40735 D82 -0.33434 0.00000 0.00000 -0.00259 -0.00259 -0.33693 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005142 0.001800 NO RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-3.677223D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d,p)|C9H12O2|AD5215|0 1-Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||Title Card Required||0,1|C,2.0142391187,0.6696344248,- 0.6655284412|C,2.0142382548,-0.6696369701,-0.6655286029|C,0.7921745518 ,-1.2954577678,-0.0264597512|C,0.6930181788,-0.7771203701,1.4350974305 |C,0.6930192258,0.7771190036,1.4350976259|C,0.7921762079,1.2954566456, -0.0264594364|H,0.8166161685,-2.3883365771,-0.0492614694|H,2.819943852 4,-1.2746096552,-1.0710288314|H,2.8199454771,1.2746061826,-1.071028541 9|H,-0.2171800671,-1.1761902762,1.8925691645|H,1.5372775179,-1.1683136 293,2.0097898704|H,-0.2171784386,1.1761900088,1.8925695596|H,1.5372791 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YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 12 minutes 47.0 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 10:28:41 2017.