Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9832. 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 19-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\Exercise 2\Exo\exo_pdt_optfreq_63 1G(d).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.29444 -0.00001 0.33647 C 0.41765 0.77877 -0.85068 C 0.41764 -0.77871 -0.85074 H 2.11854 -0.00002 1.42146 H 0.45569 1.23109 -1.86014 H 0.45573 -1.23095 -1.86023 H 3.34953 -0.00002 0.02712 O 1.67526 -1.15773 -0.25143 O 1.6753 1.15773 -0.25143 C -0.69343 0.77202 1.42432 C -0.69343 -0.77214 1.42425 H 0.22532 1.16672 1.89407 H -1.54003 1.15918 2.01702 H 0.22532 -1.16689 1.89396 H -1.54004 -1.15935 2.01692 C -2.02129 0.67106 -0.65895 H -2.80162 1.3084 -1.04279 C -0.79298 1.30237 -0.02946 H -0.8185 2.40916 -0.04049 C -2.0213 -0.67098 -0.65901 H -2.80165 -1.30826 -1.0429 C -0.793 -1.30237 -0.02958 H -0.81855 -2.40915 -0.04072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0992 estimate D2E/DX2 ! ! R2 R(1,7) 1.0995 estimate D2E/DX2 ! ! R3 R(1,8) 1.4385 estimate D2E/DX2 ! ! R4 R(1,9) 1.4385 estimate D2E/DX2 ! ! R5 R(2,3) 1.5575 estimate D2E/DX2 ! ! R6 R(2,5) 1.1068 estimate D2E/DX2 ! ! R7 R(2,9) 1.4437 estimate D2E/DX2 ! ! R8 R(2,18) 1.5538 estimate D2E/DX2 ! ! R9 R(3,6) 1.1068 estimate D2E/DX2 ! ! R10 R(3,8) 1.4438 estimate D2E/DX2 ! ! R11 R(3,22) 1.5538 estimate D2E/DX2 ! ! R12 R(10,11) 1.5442 estimate D2E/DX2 ! ! R13 R(10,12) 1.1048 estimate D2E/DX2 ! ! R14 R(10,13) 1.1036 estimate D2E/DX2 ! ! R15 R(10,18) 1.5507 estimate D2E/DX2 ! ! R16 R(11,14) 1.1048 estimate D2E/DX2 ! ! R17 R(11,15) 1.1036 estimate D2E/DX2 ! ! R18 R(11,22) 1.5507 estimate D2E/DX2 ! ! R19 R(16,17) 1.0782 estimate D2E/DX2 ! ! R20 R(16,18) 1.5177 estimate D2E/DX2 ! ! R21 R(16,20) 1.342 estimate D2E/DX2 ! ! R22 R(18,19) 1.1071 estimate D2E/DX2 ! ! R23 R(20,21) 1.0782 estimate D2E/DX2 ! ! R24 R(20,22) 1.5177 estimate D2E/DX2 ! ! R25 R(22,23) 1.1071 estimate D2E/DX2 ! ! A1 A(4,1,7) 115.5495 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.5437 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.545 estimate D2E/DX2 ! ! A4 A(7,1,8) 107.3405 estimate D2E/DX2 ! ! A5 A(7,1,9) 107.3402 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.1838 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.1191 estimate D2E/DX2 ! ! A8 A(3,2,9) 105.2185 estimate D2E/DX2 ! ! A9 A(3,2,18) 109.6947 estimate D2E/DX2 ! ! A10 A(5,2,9) 103.9664 estimate D2E/DX2 ! ! A11 A(5,2,18) 111.7838 estimate D2E/DX2 ! ! A12 A(9,2,18) 111.7705 estimate D2E/DX2 ! ! A13 A(2,3,6) 114.119 estimate D2E/DX2 ! ! A14 A(2,3,8) 105.2189 estimate D2E/DX2 ! ! A15 A(2,3,22) 109.6948 estimate D2E/DX2 ! ! A16 A(6,3,8) 103.9669 estimate D2E/DX2 ! ! A17 A(6,3,22) 111.7849 estimate D2E/DX2 ! ! A18 A(8,3,22) 111.7684 estimate D2E/DX2 ! ! A19 A(1,8,3) 109.4693 estimate D2E/DX2 ! ! A20 A(1,9,2) 109.4695 estimate D2E/DX2 ! ! A21 A(11,10,12) 110.9337 estimate D2E/DX2 ! ! A22 A(11,10,13) 110.5386 estimate D2E/DX2 ! ! A23 A(11,10,18) 109.997 estimate D2E/DX2 ! ! A24 A(12,10,13) 106.5146 estimate D2E/DX2 ! ! A25 A(12,10,18) 109.258 estimate D2E/DX2 ! ! A26 A(13,10,18) 109.5278 estimate D2E/DX2 ! ! A27 A(10,11,14) 110.9337 estimate D2E/DX2 ! ! A28 A(10,11,15) 110.5385 estimate D2E/DX2 ! ! A29 A(10,11,22) 109.9968 estimate D2E/DX2 ! ! A30 A(14,11,15) 106.5148 estimate D2E/DX2 ! ! A31 A(14,11,22) 109.2579 estimate D2E/DX2 ! ! A32 A(15,11,22) 109.5278 estimate D2E/DX2 ! ! A33 A(17,16,18) 119.1772 estimate D2E/DX2 ! ! A34 A(17,16,20) 126.2354 estimate D2E/DX2 ! ! A35 A(18,16,20) 114.581 estimate D2E/DX2 ! ! A36 A(2,18,10) 109.2826 estimate D2E/DX2 ! ! A37 A(2,18,16) 105.7347 estimate D2E/DX2 ! ! A38 A(2,18,19) 110.4621 estimate D2E/DX2 ! ! A39 A(10,18,16) 107.3691 estimate D2E/DX2 ! ! A40 A(10,18,19) 110.6537 estimate D2E/DX2 ! ! A41 A(16,18,19) 113.1434 estimate D2E/DX2 ! ! A42 A(16,20,21) 126.2354 estimate D2E/DX2 ! ! A43 A(16,20,22) 114.5811 estimate D2E/DX2 ! ! A44 A(21,20,22) 119.177 estimate D2E/DX2 ! ! A45 A(3,22,11) 109.2816 estimate D2E/DX2 ! ! A46 A(3,22,20) 105.7356 estimate D2E/DX2 ! ! A47 A(3,22,23) 110.4622 estimate D2E/DX2 ! ! A48 A(11,22,20) 107.369 estimate D2E/DX2 ! ! A49 A(11,22,23) 110.6541 estimate D2E/DX2 ! ! A50 A(20,22,23) 113.143 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 100.2995 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -133.5231 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -18.4748 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -100.2961 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 133.5258 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 18.4773 estimate D2E/DX2 ! ! D7 D(5,2,3,6) 0.0027 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 113.3223 estimate D2E/DX2 ! ! D9 D(5,2,3,22) -126.3068 estimate D2E/DX2 ! ! D10 D(9,2,3,6) -113.3161 estimate D2E/DX2 ! ! D11 D(9,2,3,8) 0.0035 estimate D2E/DX2 ! ! D12 D(9,2,3,22) 120.3743 estimate D2E/DX2 ! ! D13 D(18,2,3,6) 126.3108 estimate D2E/DX2 ! ! D14 D(18,2,3,8) -120.3696 estimate D2E/DX2 ! ! D15 D(18,2,3,22) 0.0013 estimate D2E/DX2 ! ! D16 D(3,2,9,1) -11.2436 estimate D2E/DX2 ! ! D17 D(5,2,9,1) -131.5115 estimate D2E/DX2 ! ! D18 D(18,2,9,1) 107.7509 estimate D2E/DX2 ! ! D19 D(3,2,18,10) 59.3332 estimate D2E/DX2 ! ! D20 D(3,2,18,16) -55.9536 estimate D2E/DX2 ! ! D21 D(3,2,18,19) -178.7026 estimate D2E/DX2 ! ! D22 D(5,2,18,10) -173.0446 estimate D2E/DX2 ! ! D23 D(5,2,18,16) 71.6687 estimate D2E/DX2 ! ! D24 D(5,2,18,19) -51.0803 estimate D2E/DX2 ! ! D25 D(9,2,18,10) -56.9737 estimate D2E/DX2 ! ! D26 D(9,2,18,16) -172.2605 estimate D2E/DX2 ! ! D27 D(9,2,18,19) 64.9905 estimate D2E/DX2 ! ! D28 D(2,3,8,1) 11.2378 estimate D2E/DX2 ! ! D29 D(6,3,8,1) 131.506 estimate D2E/DX2 ! ! D30 D(22,3,8,1) -107.756 estimate D2E/DX2 ! ! D31 D(2,3,22,11) -59.3352 estimate D2E/DX2 ! ! D32 D(2,3,22,20) 55.9515 estimate D2E/DX2 ! ! D33 D(2,3,22,23) 178.7007 estimate D2E/DX2 ! ! D34 D(6,3,22,11) 173.0418 estimate D2E/DX2 ! ! D35 D(6,3,22,20) -71.6715 estimate D2E/DX2 ! ! D36 D(6,3,22,23) 51.0777 estimate D2E/DX2 ! ! D37 D(8,3,22,11) 56.971 estimate D2E/DX2 ! ! D38 D(8,3,22,20) 172.2577 estimate D2E/DX2 ! ! D39 D(8,3,22,23) -64.9931 estimate D2E/DX2 ! ! D40 D(12,10,11,14) -0.0007 estimate D2E/DX2 ! ! D41 D(12,10,11,15) 117.9251 estimate D2E/DX2 ! ! D42 D(12,10,11,22) -120.9977 estimate D2E/DX2 ! ! D43 D(13,10,11,14) -117.9263 estimate D2E/DX2 ! ! D44 D(13,10,11,15) -0.0005 estimate D2E/DX2 ! ! D45 D(13,10,11,22) 121.0767 estimate D2E/DX2 ! ! D46 D(18,10,11,14) 120.9964 estimate D2E/DX2 ! ! D47 D(18,10,11,15) -121.0778 estimate D2E/DX2 ! ! D48 D(18,10,11,22) -0.0006 estimate D2E/DX2 ! ! D49 D(11,10,18,2) -59.5181 estimate D2E/DX2 ! ! D50 D(11,10,18,16) 54.7154 estimate D2E/DX2 ! ! D51 D(11,10,18,19) 178.6331 estimate D2E/DX2 ! ! D52 D(12,10,18,2) 62.4796 estimate D2E/DX2 ! ! D53 D(12,10,18,16) 176.7131 estimate D2E/DX2 ! ! D54 D(12,10,18,19) -59.3692 estimate D2E/DX2 ! ! D55 D(13,10,18,2) 178.8003 estimate D2E/DX2 ! ! D56 D(13,10,18,16) -66.9662 estimate D2E/DX2 ! ! D57 D(13,10,18,19) 56.9514 estimate D2E/DX2 ! ! D58 D(10,11,22,3) 59.5194 estimate D2E/DX2 ! ! D59 D(10,11,22,20) -54.7146 estimate D2E/DX2 ! ! D60 D(10,11,22,23) -178.632 estimate D2E/DX2 ! ! D61 D(14,11,22,3) -62.4783 estimate D2E/DX2 ! ! D62 D(14,11,22,20) -176.7123 estimate D2E/DX2 ! ! D63 D(14,11,22,23) 59.3703 estimate D2E/DX2 ! ! D64 D(15,11,22,3) -178.7992 estimate D2E/DX2 ! ! D65 D(15,11,22,20) 66.9668 estimate D2E/DX2 ! ! D66 D(15,11,22,23) -56.9506 estimate D2E/DX2 ! ! D67 D(17,16,18,2) -121.7926 estimate D2E/DX2 ! ! D68 D(17,16,18,10) 121.6175 estimate D2E/DX2 ! ! D69 D(17,16,18,19) -0.7678 estimate D2E/DX2 ! ! D70 D(20,16,18,2) 59.0764 estimate D2E/DX2 ! ! D71 D(20,16,18,10) -57.5135 estimate D2E/DX2 ! ! D72 D(20,16,18,19) -179.8988 estimate D2E/DX2 ! ! D73 D(17,16,20,21) 0.0008 estimate D2E/DX2 ! ! D74 D(17,16,20,22) -179.06 estimate D2E/DX2 ! ! D75 D(18,16,20,21) 179.0601 estimate D2E/DX2 ! ! D76 D(18,16,20,22) -0.0007 estimate D2E/DX2 ! ! D77 D(16,20,22,3) -59.075 estimate D2E/DX2 ! ! D78 D(16,20,22,11) 57.5142 estimate D2E/DX2 ! ! D79 D(16,20,22,23) 179.8997 estimate D2E/DX2 ! ! D80 D(21,20,22,3) 121.7927 estimate D2E/DX2 ! ! D81 D(21,20,22,11) -121.6181 estimate D2E/DX2 ! ! D82 D(21,20,22,23) 0.7674 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 2.294436 -0.000009 0.336466 2 6 0 0.417646 0.778769 -0.850683 3 6 0 0.417642 -0.778708 -0.850739 4 1 0 2.118535 -0.000023 1.421459 5 1 0 0.455685 1.231090 -1.860144 6 1 0 0.455726 -1.230954 -1.860230 7 1 0 3.349527 -0.000023 0.027121 8 8 0 1.675256 -1.157729 -0.251434 9 8 0 1.675297 1.157729 -0.251428 10 6 0 -0.693425 0.772015 1.424318 11 6 0 -0.693429 -0.772142 1.424248 12 1 0 0.225322 1.166717 1.894072 13 1 0 -1.540034 1.159176 2.017021 14 1 0 0.225322 -1.166893 1.893955 15 1 0 -1.540035 -1.159350 2.016923 16 6 0 -2.021285 0.671062 -0.658954 17 1 0 -2.801623 1.308396 -1.042788 18 6 0 -0.792977 1.302374 -0.029462 19 1 0 -0.818504 2.409161 -0.040485 20 6 0 -2.021299 -0.670975 -0.659008 21 1 0 -2.801646 -1.308263 -1.042904 22 6 0 -0.793000 -1.302367 -0.029584 23 1 0 -0.818552 -2.409152 -0.040715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353329 0.000000 3 C 2.353335 1.557477 0.000000 4 H 1.099159 2.943156 2.943174 0.000000 5 H 3.117965 1.106821 2.249363 3.879385 0.000000 6 H 3.117941 2.249360 1.106819 3.879382 2.462044 7 H 1.099505 3.158003 3.157996 1.859978 3.667660 8 O 1.438515 2.385520 1.443751 2.082150 3.127580 9 O 1.438510 1.443746 2.385510 2.082162 2.020100 10 C 3.272118 2.531828 2.969023 2.916020 3.509828 11 C 3.272124 2.969027 2.531815 2.916045 4.015051 12 H 2.840531 2.778700 3.369815 2.273522 3.761828 13 H 4.344092 3.492985 3.976423 3.883756 4.361247 14 H 2.840532 3.369811 2.778672 2.273564 4.460566 15 H 4.344097 3.976429 3.492975 3.883780 4.972801 16 C 4.479581 2.448825 2.843761 4.681515 2.809247 17 H 5.439125 3.268196 3.841426 5.656185 3.359182 18 C 3.370790 1.553761 2.543815 3.504042 2.217123 19 H 3.954313 2.200606 3.513841 4.070337 2.514472 20 C 4.479591 2.843756 2.448837 4.681532 3.346047 21 H 5.439140 3.841418 3.268206 5.656214 4.210273 22 C 3.370814 2.543815 1.553759 3.504092 3.365794 23 H 3.954356 3.513840 2.200605 4.070422 4.264430 6 7 8 9 10 6 H 0.000000 7 H 3.667611 0.000000 8 O 2.020109 2.054522 0.000000 9 O 3.127524 2.054513 2.315458 0.000000 10 C 4.015058 4.346684 3.484639 2.927071 0.000000 11 C 3.509824 4.346680 2.926988 3.484703 1.544157 12 H 4.460571 3.821969 3.479735 2.589532 1.104787 13 H 4.972812 5.404743 4.566402 3.934999 1.103602 14 H 3.761794 3.821951 2.589418 3.479794 2.196365 15 H 4.361250 5.404736 3.934913 4.566468 2.190457 16 C 3.346089 5.455884 4.144269 3.750685 2.472534 17 H 4.210324 6.379131 5.172085 4.548820 3.289197 18 C 3.365817 4.342785 3.491927 2.482452 1.550699 19 H 4.264454 4.814688 4.357298 2.798146 2.200350 20 C 2.809299 5.455889 3.750675 4.144285 2.861069 21 H 3.359237 6.379136 4.548817 5.172095 3.854781 22 C 2.217134 4.342792 2.482423 3.491959 2.535115 23 H 2.514472 4.814705 2.798132 4.357330 3.504540 11 12 13 14 15 11 C 0.000000 12 H 2.196363 0.000000 13 H 2.190459 1.769648 0.000000 14 H 1.104788 2.333610 2.922708 0.000000 15 H 1.103601 2.922698 2.318526 1.769651 0.000000 16 C 2.861078 3.436693 2.762372 3.865574 3.277549 17 H 3.854788 4.219907 3.313051 4.890185 4.128342 18 C 2.535113 2.180669 2.183276 3.291466 3.287229 19 H 3.504536 2.525025 2.513245 4.197594 4.181842 20 C 2.472535 3.865571 3.277530 3.436693 2.762378 21 H 3.289201 4.890183 4.128324 4.219913 3.313062 22 C 1.550703 3.291475 3.287225 2.180673 2.183279 23 H 2.200358 4.197608 4.181839 2.525040 2.513248 16 17 18 19 20 16 C 0.000000 17 H 1.078170 0.000000 18 C 1.517747 2.249783 0.000000 19 H 2.202311 2.479729 1.107136 0.000000 20 C 1.342037 2.161967 2.408155 3.364004 0.000000 21 H 2.161969 2.616659 3.446337 4.330928 1.078171 22 C 2.408155 3.446336 2.604741 3.711632 1.517745 23 H 3.364001 4.330922 3.711631 4.818313 2.202305 21 22 23 21 H 0.000000 22 C 2.249780 0.000000 23 H 2.479718 1.107136 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 2.294436 -0.000009 0.336466 2 6 0 0.417646 0.778769 -0.850683 3 6 0 0.417642 -0.778708 -0.850739 4 1 0 2.118535 -0.000023 1.421459 5 1 0 0.455685 1.231090 -1.860144 6 1 0 0.455726 -1.230954 -1.860230 7 1 0 3.349527 -0.000023 0.027121 8 8 0 1.675256 -1.157729 -0.251434 9 8 0 1.675297 1.157729 -0.251428 10 6 0 -0.693425 0.772015 1.424318 11 6 0 -0.693429 -0.772142 1.424248 12 1 0 0.225322 1.166717 1.894072 13 1 0 -1.540034 1.159176 2.017021 14 1 0 0.225322 -1.166893 1.893955 15 1 0 -1.540035 -1.159350 2.016923 16 6 0 -2.021285 0.671062 -0.658954 17 1 0 -2.801623 1.308396 -1.042788 18 6 0 -0.792977 1.302374 -0.029462 19 1 0 -0.818504 2.409161 -0.040485 20 6 0 -2.021299 -0.670975 -0.659008 21 1 0 -2.801646 -1.308263 -1.042904 22 6 0 -0.793000 -1.302367 -0.029584 23 1 0 -0.818552 -2.409152 -0.040715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948975 1.1849563 1.0822320 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.335855646388 -0.000017050804 0.635828569982 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 4.335855646388 -0.000017050804 0.635828569982 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 4.335855646388 -0.000017050804 0.635828569982 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.335855646388 -0.000017050804 0.635828569982 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.789236583424 1.471660198307 -1.607557918947 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 0.789236583424 1.471660198307 -1.607557918947 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 0.789236583424 1.471660198307 -1.607557918947 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.789236583424 1.471660198307 -1.607557918947 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.789228932575 -1.471544789961 -1.607663743610 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 0.789228932575 -1.471544789961 -1.607663743610 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 0.789228932575 -1.471544789961 -1.607663743610 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.789228932575 -1.471544789961 -1.607663743610 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.003450929886 -0.000043496586 2.686168196080 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.003450929886 -0.000043496586 2.686168196080 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.861119902495 2.326423010215 -3.515162750776 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.861119902495 2.326423010215 -3.515162750776 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.861197235921 -2.326165876902 -3.515325267223 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.861197235921 -2.326165876902 -3.515325267223 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.329688681659 -0.000043569257 0.051251239405 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.329688681659 -0.000043569257 0.051251239405 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.165774951082 -2.187790752816 -0.475141423541 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 O8 Shell 22 SP 3 bf 55 - 58 3.165774951082 -2.187790752816 -0.475141423541 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 O8 Shell 23 SP 1 bf 59 - 62 3.165774951082 -2.187790752816 -0.475141423541 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.165774951082 -2.187790752816 -0.475141423541 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.165852566545 2.187790739381 -0.475130085185 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 O9 Shell 26 SP 3 bf 70 - 73 3.165852566545 2.187790739381 -0.475130085185 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 O9 Shell 27 SP 1 bf 74 - 77 3.165852566545 2.187790739381 -0.475130085185 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.165852566545 2.187790739381 -0.475130085185 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.310383321166 1.458897053597 2.691570923094 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 C10 Shell 30 SP 3 bf 85 - 88 -1.310383321166 1.458897053597 2.691570923094 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 C10 Shell 31 SP 1 bf 89 - 92 -1.310383321166 1.458897053597 2.691570923094 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.310383321166 1.458897053597 2.691570923094 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.310390971229 -1.459136782581 2.691438642265 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 C11 Shell 34 SP 3 bf 100 - 103 -1.310390971229 -1.459136782581 2.691438642265 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 C11 Shell 35 SP 1 bf 104 - 107 -1.310390971229 -1.459136782581 2.691438642265 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.310390971229 -1.459136782581 2.691438642265 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 0.425796917545 2.204775683462 3.579277332922 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 0.425796917545 2.204775683462 3.579277332922 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -2.910242449947 2.190525362911 3.811617271234 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -2.910242449947 2.190525362911 3.811617271234 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.425796779782 -2.205108117501 3.579056234964 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.425796779782 -2.205108117501 3.579056234964 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.910244476546 -2.190853809064 3.811432078073 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.910244476546 -2.190853809064 3.811432078073 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.819675069939 1.268123609694 -1.245242617215 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.819675069939 1.268123609694 -1.245242617215 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.819675069939 1.268123609694 -1.245242617215 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.819675069939 1.268123609694 -1.245242617215 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -5.294300143398 2.472510370937 -1.970583757705 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -5.294300143398 2.472510370937 -1.970583757705 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 51 S 6 bf 139 - 139 -1.498509305838 2.461130321586 -0.055675134373 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 C18 Shell 52 SP 3 bf 140 - 143 -1.498509305838 2.461130321586 -0.055675134373 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 C18 Shell 53 SP 1 bf 144 - 147 -1.498509305838 2.461130321586 -0.055675134373 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 54 D 1 bf 148 - 153 -1.498509305838 2.461130321586 -0.055675134373 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -1.546748279493 4.552654640531 -0.076505585535 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -1.546748279493 4.552654640531 -0.076505585535 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -3.819701605332 -1.267958780505 -1.245344662426 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 -3.819701605332 -1.267958780505 -1.245344662426 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 -3.819701605332 -1.267958780505 -1.245344662426 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -3.819701605332 -1.267958780505 -1.245344662426 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -5.294343761573 -2.472258522212 -1.970802965936 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -5.294343761573 -2.472258522212 -1.970802965936 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 -1.498552923308 -2.461116815512 -0.055905680961 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 64 SP 3 bf 174 - 177 -1.498552923308 -2.461116815512 -0.055905680961 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 65 SP 1 bf 178 - 181 -1.498552923308 -2.461116815512 -0.055905680961 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 -1.498552923308 -2.461116815512 -0.055905680961 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -1.546839270794 -4.552637351989 -0.076940222546 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -1.546839270794 -4.552637351989 -0.076940222546 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1498510429 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.580171534 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14763 -19.14763 -10.27742 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19395 -10.19393 -10.18545 -10.18462 -10.18385 Alpha occ. eigenvalues -- -10.18365 -1.06644 -0.98008 -0.86155 -0.74917 Alpha occ. eigenvalues -- -0.74812 -0.74033 -0.63807 -0.61420 -0.59073 Alpha occ. eigenvalues -- -0.58676 -0.52513 -0.50804 -0.49503 -0.47927 Alpha occ. eigenvalues -- -0.44840 -0.43074 -0.42883 -0.40658 -0.40356 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37263 -0.35265 -0.32934 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30192 -0.26083 -0.25983 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09617 0.10963 0.12301 Alpha virt. eigenvalues -- 0.13058 0.13836 0.14128 0.15495 0.17104 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19827 0.20077 0.21004 Alpha virt. eigenvalues -- 0.21294 0.22476 0.22575 0.24148 0.24398 Alpha virt. eigenvalues -- 0.25304 0.27978 0.31426 0.34448 0.39524 Alpha virt. eigenvalues -- 0.42258 0.48624 0.49999 0.51478 0.53131 Alpha virt. eigenvalues -- 0.54811 0.55662 0.56265 0.59283 0.59885 Alpha virt. eigenvalues -- 0.60435 0.62275 0.63955 0.64069 0.66157 Alpha virt. eigenvalues -- 0.67635 0.67882 0.71029 0.71287 0.76818 Alpha virt. eigenvalues -- 0.79122 0.80528 0.80981 0.82923 0.83011 Alpha virt. eigenvalues -- 0.83961 0.84421 0.85291 0.85981 0.86572 Alpha virt. eigenvalues -- 0.87999 0.89806 0.91348 0.91364 0.93358 Alpha virt. eigenvalues -- 0.93759 0.94216 0.96162 1.03122 1.03661 Alpha virt. eigenvalues -- 1.07406 1.10332 1.11337 1.16168 1.17373 Alpha virt. eigenvalues -- 1.20412 1.22199 1.25962 1.30554 1.33185 Alpha virt. eigenvalues -- 1.37717 1.39371 1.49003 1.49425 1.53748 Alpha virt. eigenvalues -- 1.58191 1.58970 1.63599 1.64057 1.67747 Alpha virt. eigenvalues -- 1.69806 1.71823 1.73123 1.76151 1.77608 Alpha virt. eigenvalues -- 1.79276 1.82335 1.82692 1.86583 1.89715 Alpha virt. eigenvalues -- 1.92389 1.93222 1.96652 1.99089 2.00906 Alpha virt. eigenvalues -- 2.02539 2.04852 2.05060 2.07266 2.10164 Alpha virt. eigenvalues -- 2.11855 2.12480 2.18823 2.19886 2.20276 Alpha virt. eigenvalues -- 2.23605 2.25160 2.30640 2.35092 2.37166 Alpha virt. eigenvalues -- 2.38501 2.40626 2.42826 2.43781 2.44722 Alpha virt. eigenvalues -- 2.47305 2.53462 2.57488 2.60878 2.66170 Alpha virt. eigenvalues -- 2.66694 2.69715 2.69736 2.73108 2.77437 Alpha virt. eigenvalues -- 2.78660 2.82348 2.87194 2.89518 2.91333 Alpha virt. eigenvalues -- 2.99836 3.15196 3.99746 4.17102 4.18463 Alpha virt. eigenvalues -- 4.26441 4.28145 4.41683 4.42835 4.55718 Alpha virt. eigenvalues -- 4.56500 4.70947 5.02850 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14763 -10.27742 -10.24072 -10.24054 1 1 C 1S 0.00001 0.00003 0.99308 0.00006 0.00000 2 2S 0.00008 0.00032 0.04860 -0.00066 0.00000 3 2PX -0.00004 -0.00017 -0.00073 0.00005 0.00000 4 2PY 0.00039 -0.00010 0.00000 0.00000 0.00017 5 2PZ -0.00005 -0.00019 -0.00049 -0.00005 0.00000 6 3S -0.00071 -0.00285 -0.01443 0.00259 0.00001 7 3PX 0.00013 0.00053 0.00109 -0.00150 0.00000 8 3PY -0.00108 0.00027 0.00000 0.00000 -0.00002 9 3PZ 0.00016 0.00065 0.00011 -0.00037 0.00000 10 4XX 0.00003 0.00012 -0.00869 0.00004 0.00000 11 4YY 0.00010 0.00040 -0.00875 -0.00006 0.00000 12 4ZZ 0.00003 0.00011 -0.00872 -0.00012 0.00000 13 4XY -0.00014 0.00004 0.00000 0.00000 -0.00002 14 4XZ 0.00002 0.00009 -0.00002 0.00020 0.00000 15 4YZ -0.00017 0.00004 0.00000 0.00000 0.00003 16 2 C 1S 0.00001 0.00000 -0.00018 0.70376 -0.70108 17 2S 0.00012 0.00013 -0.00041 0.03510 -0.03646 18 2PX 0.00027 0.00013 -0.00003 0.00036 -0.00026 19 2PY 0.00011 0.00006 0.00015 -0.00010 -0.00002 20 2PZ 0.00012 0.00005 -0.00002 0.00042 -0.00053 21 3S -0.00188 -0.00078 0.00131 -0.01064 0.02664 22 3PX -0.00134 -0.00032 0.00063 0.00027 -0.00017 23 3PY -0.00032 -0.00029 -0.00045 -0.00071 -0.00520 24 3PZ -0.00049 -0.00004 0.00087 -0.00159 0.00538 25 4XX 0.00022 0.00008 0.00007 -0.00616 0.00587 26 4YY 0.00010 0.00000 -0.00008 -0.00641 0.00575 27 4ZZ 0.00006 0.00002 -0.00006 -0.00608 0.00564 28 4XY 0.00008 0.00006 -0.00003 0.00005 0.00001 29 4XZ 0.00009 0.00004 0.00013 0.00005 -0.00002 30 4YZ 0.00004 0.00004 -0.00002 -0.00012 -0.00002 31 3 C 1S -0.00001 0.00000 -0.00018 0.70069 0.70414 32 2S -0.00005 0.00017 -0.00041 0.03494 0.03662 33 2PX -0.00018 0.00024 -0.00003 0.00036 0.00026 34 2PY 0.00007 -0.00011 -0.00015 0.00010 -0.00002 35 2PZ -0.00008 0.00010 -0.00002 0.00042 0.00053 36 3S 0.00129 -0.00157 0.00131 -0.01052 -0.02669 37 3PX 0.00103 -0.00091 0.00064 0.00027 0.00017 38 3PY -0.00015 0.00041 0.00045 0.00073 -0.00519 39 3PZ 0.00041 -0.00027 0.00087 -0.00157 -0.00539 40 4XX -0.00015 0.00017 0.00007 -0.00614 -0.00589 41 4YY -0.00009 0.00004 -0.00008 -0.00638 -0.00578 42 4ZZ -0.00004 0.00005 -0.00006 -0.00606 -0.00567 43 4XY 0.00004 -0.00009 0.00003 -0.00005 0.00001 44 4XZ -0.00006 0.00008 0.00013 0.00005 0.00002 45 4YZ 0.00002 -0.00005 0.00002 0.00012 -0.00002 46 4 H 1S 0.00003 0.00013 -0.00005 -0.00017 0.00000 47 2S 0.00002 0.00008 0.00298 -0.00034 0.00000 48 5 H 1S 0.00010 0.00006 0.00004 -0.00019 -0.00010 49 2S 0.00002 0.00008 0.00021 0.00147 -0.00074 50 6 H 1S -0.00006 0.00010 0.00004 -0.00019 0.00010 51 2S 0.00002 0.00008 0.00021 0.00147 0.00075 52 7 H 1S 0.00004 0.00017 -0.00019 -0.00002 0.00000 53 2S 0.00003 0.00011 0.00235 0.00025 0.00000 54 8 O 1S -0.51146 0.85081 -0.00010 -0.00007 -0.00019 55 2S -0.01320 0.02206 -0.00013 -0.00015 -0.00071 56 2PX 0.00016 -0.00026 -0.00009 0.00008 0.00006 57 2PY -0.00043 0.00068 -0.00002 0.00000 -0.00002 58 2PZ -0.00002 0.00006 -0.00006 0.00005 0.00000 59 3S -0.00680 0.01119 0.00191 0.00140 0.00587 60 3PX 0.00028 -0.00027 0.00062 -0.00064 -0.00168 61 3PY -0.00012 0.00042 0.00000 -0.00030 0.00068 62 3PZ 0.00006 -0.00009 0.00039 -0.00031 -0.00015 63 4XX 0.00426 -0.00704 -0.00024 -0.00037 -0.00052 64 4YY 0.00423 -0.00712 -0.00052 -0.00006 -0.00050 65 4ZZ 0.00424 -0.00703 -0.00009 -0.00021 -0.00047 66 4XY 0.00001 0.00000 -0.00016 0.00007 0.00007 67 4XZ 0.00000 -0.00005 -0.00016 -0.00021 -0.00027 68 4YZ 0.00002 -0.00002 -0.00021 0.00002 0.00009 69 9 O 1S 0.85081 0.51147 -0.00010 -0.00007 0.00019 70 2S 0.02201 0.01329 -0.00013 -0.00016 0.00071 71 2PX -0.00026 -0.00016 -0.00009 0.00008 -0.00006 72 2PY -0.00069 -0.00040 0.00002 0.00000 -0.00002 73 2PZ 0.00004 0.00004 -0.00006 0.00005 0.00000 74 3S 0.01125 0.00669 0.00191 0.00143 -0.00587 75 3PX -0.00037 -0.00010 0.00062 -0.00065 0.00168 76 3PY -0.00030 -0.00032 0.00000 0.00030 0.00068 77 3PZ -0.00010 -0.00005 0.00039 -0.00031 0.00014 78 4XX -0.00707 -0.00422 -0.00024 -0.00037 0.00052 79 4YY -0.00707 -0.00430 -0.00052 -0.00006 0.00050 80 4ZZ -0.00704 -0.00422 -0.00009 -0.00021 0.00047 81 4XY 0.00001 -0.00001 0.00016 -0.00007 0.00007 82 4XZ -0.00002 -0.00004 -0.00016 -0.00021 0.00027 83 4YZ 0.00003 0.00001 0.00021 -0.00002 0.00009 84 10 C 1S 0.00001 -0.00002 -0.00006 -0.00010 0.00017 85 2S 0.00000 -0.00007 -0.00014 -0.00021 0.00045 86 2PX 0.00005 0.00000 -0.00011 -0.00012 0.00014 87 2PY 0.00000 0.00003 0.00005 0.00005 0.00005 88 2PZ -0.00004 -0.00001 0.00000 0.00015 -0.00027 89 3S -0.00008 0.00041 0.00111 0.00006 -0.00066 90 3PX -0.00019 0.00013 0.00034 0.00053 -0.00152 91 3PY 0.00013 0.00000 0.00011 -0.00016 0.00105 92 3PZ 0.00023 -0.00010 -0.00055 -0.00021 0.00027 93 4XX 0.00003 -0.00002 -0.00009 -0.00006 0.00011 94 4YY 0.00001 -0.00002 -0.00007 -0.00010 0.00014 95 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 0.00016 96 4XY 0.00001 0.00000 0.00005 -0.00002 0.00009 97 4XZ -0.00003 -0.00001 0.00002 -0.00005 0.00006 98 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.00008 99 11 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 100 2S -0.00003 -0.00006 -0.00014 -0.00021 -0.00045 101 2PX -0.00005 0.00002 -0.00011 -0.00012 -0.00014 102 2PY -0.00001 -0.00003 -0.00005 -0.00005 0.00005 103 2PZ 0.00003 -0.00003 0.00000 0.00015 0.00027 104 3S 0.00027 0.00032 0.00111 0.00005 0.00066 105 3PX 0.00022 0.00002 0.00034 0.00053 0.00153 106 3PY 0.00011 -0.00006 -0.00011 0.00016 0.00105 107 3PZ -0.00026 0.00002 -0.00055 -0.00021 -0.00027 108 4XX -0.00004 -0.00001 -0.00009 -0.00006 -0.00011 109 4YY -0.00002 -0.00001 -0.00007 -0.00010 -0.00014 110 4ZZ -0.00002 -0.00002 -0.00001 -0.00006 -0.00016 111 4XY 0.00001 0.00000 -0.00005 0.00002 0.00009 112 4XZ 0.00002 -0.00002 0.00002 -0.00005 -0.00006 113 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 114 12 H 1S 0.00008 0.00000 -0.00009 -0.00002 0.00017 115 2S -0.00014 -0.00015 -0.00021 -0.00038 0.00045 116 13 H 1S -0.00004 -0.00001 0.00000 0.00003 -0.00008 117 2S -0.00015 0.00002 0.00018 0.00047 -0.00094 118 14 H 1S -0.00007 0.00004 -0.00009 -0.00001 -0.00017 119 2S 0.00005 -0.00020 -0.00021 -0.00038 -0.00045 120 15 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00008 121 2S 0.00014 -0.00005 0.00018 0.00047 0.00094 122 16 C 1S 0.00003 0.00001 -0.00002 -0.00009 0.00008 123 2S 0.00013 0.00006 -0.00008 -0.00022 0.00019 124 2PX 0.00003 0.00001 -0.00001 -0.00007 0.00009 125 2PY 0.00001 -0.00002 0.00005 0.00001 0.00004 126 2PZ 0.00000 -0.00001 0.00002 -0.00002 0.00011 127 3S -0.00112 -0.00021 0.00017 0.00057 0.00049 128 3PX -0.00063 -0.00010 0.00030 0.00022 0.00003 129 3PY 0.00026 -0.00013 -0.00027 0.00010 -0.00075 130 3PZ -0.00019 0.00000 0.00013 0.00006 0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 132 4YY 0.00004 0.00002 -0.00002 -0.00006 0.00014 133 4ZZ 0.00006 0.00004 -0.00003 -0.00011 0.00011 134 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 135 4XZ -0.00001 0.00000 0.00002 -0.00005 0.00007 136 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 137 17 H 1S -0.00001 0.00002 0.00003 0.00001 0.00002 138 2S -0.00018 0.00000 0.00016 -0.00001 0.00013 139 18 C 1S 0.00001 0.00000 0.00006 0.00129 -0.00122 140 2S 0.00003 0.00004 0.00022 -0.00023 0.00062 141 2PX 0.00004 0.00004 0.00000 -0.00007 -0.00024 142 2PY -0.00001 0.00001 -0.00004 0.00006 -0.00006 143 2PZ 0.00001 0.00001 0.00002 0.00000 0.00026 144 3S 0.00051 0.00001 -0.00141 0.00333 -0.00735 145 3PX -0.00023 -0.00023 -0.00033 0.00180 -0.00264 146 3PY -0.00021 0.00001 0.00080 -0.00066 0.00253 147 3PZ -0.00006 -0.00025 -0.00060 -0.00052 0.00021 148 4XX 0.00001 -0.00001 0.00002 -0.00022 0.00013 149 4YY 0.00003 0.00001 0.00004 -0.00013 0.00024 150 4ZZ 0.00002 0.00001 0.00004 -0.00023 0.00027 151 4XY 0.00003 0.00002 0.00003 -0.00001 0.00006 152 4XZ 0.00002 -0.00001 -0.00004 0.00006 -0.00007 153 4YZ -0.00001 0.00000 0.00003 -0.00004 0.00001 154 19 H 1S 0.00002 0.00001 0.00001 -0.00014 0.00010 155 2S 0.00004 0.00001 -0.00023 0.00015 -0.00026 156 20 C 1S -0.00002 0.00003 -0.00002 -0.00009 -0.00008 157 2S -0.00009 0.00011 -0.00008 -0.00022 -0.00019 158 2PX -0.00002 0.00002 -0.00001 -0.00007 -0.00009 159 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00004 160 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 161 3S 0.00089 -0.00071 0.00017 0.00057 -0.00049 162 3PX 0.00051 -0.00039 0.00030 0.00022 -0.00003 163 3PY 0.00029 -0.00001 0.00027 -0.00010 -0.00075 164 3PZ 0.00017 -0.00009 0.00013 0.00006 -0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 166 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 167 4ZZ -0.00003 0.00007 -0.00003 -0.00011 -0.00011 168 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 169 4XZ 0.00001 -0.00001 0.00002 -0.00005 -0.00007 170 4YZ -0.00001 0.00001 0.00000 -0.00006 -0.00003 171 21 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 172 2S 0.00016 -0.00008 0.00016 -0.00001 -0.00013 173 22 C 1S 0.00000 0.00001 0.00006 0.00129 0.00123 174 2S -0.00001 0.00005 0.00022 -0.00023 -0.00062 175 2PX -0.00002 0.00006 0.00000 -0.00007 0.00024 176 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 177 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 178 3S -0.00045 0.00025 -0.00141 0.00330 0.00737 179 3PX 0.00010 -0.00031 -0.00033 0.00179 0.00265 180 3PY -0.00019 0.00009 -0.00080 0.00065 0.00254 181 3PZ -0.00007 -0.00025 -0.00060 -0.00052 -0.00021 182 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 183 4YY -0.00002 0.00002 0.00004 -0.00012 -0.00024 184 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00027 185 4XY 0.00001 -0.00003 -0.00003 0.00001 0.00006 186 4XZ 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4XY 0.01286 135 4XZ 0.00401 136 4YZ 0.00737 137 17 H 1S 0.53332 138 2S 0.33537 139 18 C 1S 1.99294 140 2S 0.68085 141 2PX 0.69003 142 2PY 0.71648 143 2PZ 0.68496 144 3S 0.59648 145 3PX 0.22554 146 3PY 0.29774 147 3PZ 0.23638 148 4XX -0.00531 149 4YY 0.01078 150 4ZZ -0.00429 151 4XY 0.00608 152 4XZ 0.01050 153 4YZ 0.00602 154 19 H 1S 0.53041 155 2S 0.33999 156 20 C 1S 1.99208 157 2S 0.70488 158 2PX 0.69049 159 2PY 0.76705 160 2PZ 0.60088 161 3S 0.53067 162 3PX 0.24933 163 3PY 0.19221 164 3PZ 0.38200 165 4XX -0.00030 166 4YY 0.00401 167 4ZZ -0.01908 168 4XY 0.01286 169 4XZ 0.00401 170 4YZ 0.00737 171 21 H 1S 0.53332 172 2S 0.33537 173 22 C 1S 1.99294 174 2S 0.68085 175 2PX 0.69003 176 2PY 0.71648 177 2PZ 0.68496 178 3S 0.59648 179 3PX 0.22554 180 3PY 0.29774 181 3PZ 0.23639 182 4XX -0.00531 183 4YY 0.01078 184 4ZZ -0.00429 185 4XY 0.00608 186 4XZ 0.01050 187 4YZ 0.00602 188 23 H 1S 0.53041 189 2S 0.33999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.661046 -0.053700 -0.053701 0.347645 0.005784 0.005784 2 C -0.053700 4.901089 0.326158 0.002397 0.374897 -0.034079 3 C -0.053701 0.326158 4.901096 0.002399 -0.034078 0.374896 4 H 0.347645 0.002397 0.002399 0.684281 -0.000563 -0.000563 5 H 0.005784 0.374897 -0.034078 -0.000563 0.607853 -0.005356 6 H 0.005784 -0.034079 0.374896 -0.000563 -0.005356 0.607853 7 H 0.371796 0.002741 0.002741 -0.062481 0.000197 0.000197 8 O 0.254740 -0.031252 0.219244 -0.052617 0.002536 -0.044325 9 O 0.254746 0.219246 -0.031253 -0.052615 -0.044325 0.002536 10 C 0.000532 -0.025010 -0.024037 -0.001002 0.005565 0.000034 11 C 0.000531 -0.024037 -0.025010 -0.001002 0.000035 0.005565 12 H -0.000877 -0.010017 0.002704 0.000132 0.000240 -0.000033 13 H 0.000028 0.004390 0.000180 0.000003 -0.000132 0.000008 14 H -0.000878 0.002704 -0.010018 0.000132 -0.000033 0.000240 15 H 0.000028 0.000180 0.004390 0.000003 0.000008 -0.000132 16 C -0.000137 -0.036274 -0.016835 -0.000114 0.001913 0.001161 17 H 0.000001 0.002529 -0.000007 0.000001 0.000257 0.000006 18 C 0.000732 0.344445 -0.046619 0.002596 -0.057187 0.003153 19 H -0.000360 -0.035564 0.005106 0.000075 -0.004831 -0.000130 20 C -0.000137 -0.016836 -0.036275 -0.000114 0.001161 0.001913 21 H 0.000001 -0.000007 0.002529 0.000001 0.000006 0.000257 22 C 0.000733 -0.046618 0.344448 0.002596 0.003153 -0.057185 23 H -0.000360 0.005106 -0.035563 0.000075 -0.000130 -0.004831 7 8 9 10 11 12 1 C 0.371796 0.254740 0.254746 0.000532 0.000531 -0.000877 2 C 0.002741 -0.031252 0.219246 -0.025010 -0.024037 -0.010017 3 C 0.002741 0.219244 -0.031253 -0.024037 -0.025010 0.002704 4 H -0.062481 -0.052617 -0.052615 -0.001002 -0.001002 0.000132 5 H 0.000197 0.002536 -0.044325 0.005565 0.000035 0.000240 6 H 0.000197 -0.044325 0.002536 0.000034 0.005565 -0.000033 7 H 0.604576 -0.034359 -0.034360 0.000144 0.000144 0.000142 8 O -0.034359 8.286404 -0.046045 0.000941 -0.002142 -0.000406 9 O -0.034360 -0.046045 8.286391 -0.002140 0.000941 0.010291 10 C 0.000144 0.000941 -0.002140 5.092639 0.356036 0.360278 11 C 0.000144 -0.002142 0.000941 0.356036 5.092643 -0.034277 12 H 0.000142 -0.000406 0.010291 0.360278 -0.034277 0.592706 13 H -0.000002 -0.000019 0.000184 0.368139 -0.031219 -0.035493 14 H 0.000142 0.010294 -0.000406 -0.034276 0.360278 -0.010892 15 H -0.000002 0.000184 -0.000019 -0.031219 0.368138 0.004334 16 C 0.000015 0.000858 0.002649 -0.027278 -0.034149 0.005231 17 H 0.000000 0.000003 -0.000059 0.003723 -0.000178 -0.000204 18 C -0.000398 -0.001103 -0.046738 0.345122 -0.039868 -0.033161 19 H -0.000002 -0.000068 0.000922 -0.040296 0.005118 -0.001192 20 C 0.000015 0.002649 0.000858 -0.034148 -0.027278 0.000925 21 H 0.000000 -0.000059 0.000003 -0.000178 0.003723 0.000021 22 C -0.000398 -0.046741 -0.001102 -0.039869 0.345120 0.001514 23 H -0.000002 0.000921 -0.000068 0.005118 -0.040295 -0.000133 13 14 15 16 17 18 1 C 0.000028 -0.000878 0.000028 -0.000137 0.000001 0.000732 2 C 0.004390 0.002704 0.000180 -0.036274 0.002529 0.344445 3 C 0.000180 -0.010018 0.004390 -0.016835 -0.000007 -0.046619 4 H 0.000003 0.000132 0.000003 -0.000114 0.000001 0.002596 5 H -0.000132 -0.000033 0.000008 0.001913 0.000257 -0.057187 6 H 0.000008 0.000240 -0.000132 0.001161 0.000006 0.003153 7 H -0.000002 0.000142 -0.000002 0.000015 0.000000 -0.000398 8 O -0.000019 0.010294 0.000184 0.000858 0.000003 -0.001103 9 O 0.000184 -0.000406 -0.000019 0.002649 -0.000059 -0.046738 10 C 0.368139 -0.034276 -0.031219 -0.027278 0.003723 0.345122 11 C -0.031219 0.360278 0.368138 -0.034149 -0.000178 -0.039868 12 H -0.035493 -0.010892 0.004334 0.005231 -0.000204 -0.033161 13 H 0.593567 0.004334 -0.011334 -0.004725 0.000541 -0.030131 14 H 0.004334 0.592700 -0.035492 0.000925 0.000021 0.001513 15 H -0.011334 -0.035492 0.593568 0.002036 -0.000009 0.001718 16 C -0.004725 0.000925 0.002036 4.983998 0.367388 0.343013 17 H 0.000541 0.000021 -0.000009 0.367388 0.592861 -0.044067 18 C -0.030131 0.001513 0.001718 0.343013 -0.044067 5.068166 19 H -0.002431 -0.000133 -0.000147 -0.033903 -0.006161 0.369554 20 C 0.002036 0.005231 -0.004724 0.652718 -0.047090 -0.049407 21 H -0.000009 -0.000204 0.000541 -0.047090 -0.006086 0.005332 22 C 0.001718 -0.033161 -0.030132 -0.049407 0.005332 0.008563 23 H -0.000147 -0.001191 -0.002431 0.006466 -0.000115 -0.000038 19 20 21 22 23 1 C -0.000360 -0.000137 0.000001 0.000733 -0.000360 2 C -0.035564 -0.016836 -0.000007 -0.046618 0.005106 3 C 0.005106 -0.036275 0.002529 0.344448 -0.035563 4 H 0.000075 -0.000114 0.000001 0.002596 0.000075 5 H -0.004831 0.001161 0.000006 0.003153 -0.000130 6 H -0.000130 0.001913 0.000257 -0.057185 -0.004831 7 H -0.000002 0.000015 0.000000 -0.000398 -0.000002 8 O -0.000068 0.002649 -0.000059 -0.046741 0.000921 9 O 0.000922 0.000858 0.000003 -0.001102 -0.000068 10 C -0.040296 -0.034148 -0.000178 -0.039869 0.005118 11 C 0.005118 -0.027278 0.003723 0.345120 -0.040295 12 H -0.001192 0.000925 0.000021 0.001514 -0.000133 13 H -0.002431 0.002036 -0.000009 0.001718 -0.000147 14 H -0.000133 0.005231 -0.000204 -0.033161 -0.001191 15 H -0.000147 -0.004724 0.000541 -0.030132 -0.002431 16 C -0.033903 0.652718 -0.047090 -0.049407 0.006466 17 H -0.006161 -0.047090 -0.006086 0.005332 -0.000115 18 C 0.369554 -0.049407 0.005332 0.008563 -0.000038 19 H 0.608524 0.006466 -0.000115 -0.000038 0.000001 20 C 0.006466 4.983991 0.367388 0.343017 -0.033903 21 H -0.000115 0.367388 0.592861 -0.044067 -0.006161 22 C -0.000038 0.343017 -0.044067 5.068159 0.369554 23 H 0.000001 -0.033903 -0.006161 0.369554 0.608523 Mulliken charges: 1 1 C 0.206024 2 C 0.127512 3 C 0.127508 4 H 0.128735 5 H 0.143032 6 H 0.143032 7 H 0.149155 8 O -0.519639 9 O -0.519635 10 C -0.278818 11 C -0.278818 12 H 0.148169 13 H 0.140512 14 H 0.148172 15 H 0.140511 16 C -0.118460 17 H 0.131315 18 C -0.145190 19 H 0.129606 20 C -0.118458 21 H 0.131315 22 C -0.145188 23 H 0.129606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.483914 2 C 0.270544 3 C 0.270540 8 O -0.519639 9 O -0.519635 10 C 0.009863 11 C 0.009866 16 C 0.012855 18 C -0.015584 20 C 0.012857 22 C -0.015582 Electronic spatial extent (au): = 1324.6024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3629 Y= 0.0000 Z= 0.1181 Tot= 1.3680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5445 YY= -66.7323 ZZ= -63.3265 XY= -0.0001 XZ= 2.0289 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3233 YY= -1.8645 ZZ= 1.5412 XY= -0.0001 XZ= 2.0289 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2886 YYY= 0.0005 ZZZ= -2.7002 XYY= -9.5742 XXY= -0.0004 XXZ= 1.7854 XZZ= 6.5506 YZZ= -0.0002 YYZ= -2.7123 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7414 YYYY= -450.9123 ZZZZ= -383.5167 XXXY= -0.0015 XXXZ= 15.5532 YYYX= -0.0003 YYYZ= 0.0002 ZZZX= -8.5376 ZZZY= 0.0004 XXYY= -233.9608 XXZZ= -209.3948 YYZZ= -136.5670 XXYZ= 0.0003 YYXZ= 4.0914 ZZXY= 0.0004 N-N= 6.751498510429D+02 E-N=-2.515464326671D+03 KE= 4.958039960015D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147634 29.026808 2 O -19.147630 29.026767 3 O -10.277424 15.889688 4 O -10.240724 15.887568 5 O -10.240545 15.896269 6 O -10.193955 15.895417 7 O -10.193927 15.886182 8 O -10.185451 15.874845 9 O -10.184624 15.888811 10 O -10.183849 15.882920 11 O -10.183654 15.889398 12 O -1.066445 2.259681 13 O -0.980080 2.722377 14 O -0.861550 1.371629 15 O -0.749167 1.541781 16 O -0.748119 1.508440 17 O -0.740327 1.544550 18 O -0.638072 1.724110 19 O -0.614205 1.554759 20 O -0.590726 1.503599 21 O -0.586763 1.470873 22 O -0.525129 0.984700 23 O -0.508043 1.065285 24 O -0.495026 1.515982 25 O -0.479270 1.456236 26 O -0.448403 1.108685 27 O -0.430740 1.554833 28 O -0.428827 1.401472 29 O -0.406580 1.371346 30 O -0.403565 1.311257 31 O -0.397137 1.177386 32 O -0.385168 1.203660 33 O -0.372627 1.538972 34 O -0.352646 1.601594 35 O -0.329342 2.134683 36 O -0.321983 1.646462 37 O -0.302654 1.509704 38 O -0.301917 1.546068 39 O -0.260834 1.627048 40 O -0.259828 2.131604 41 O -0.236961 1.768548 42 V 0.011862 1.423221 43 V 0.077400 0.945629 44 V 0.096170 1.103971 45 V 0.109634 1.075097 46 V 0.123008 1.951607 47 V 0.130577 1.238725 48 V 0.138359 1.343253 49 V 0.141283 1.025454 50 V 0.154950 1.156502 51 V 0.171043 1.260802 52 V 0.171113 1.662399 53 V 0.171818 1.353823 54 V 0.198275 2.053706 55 V 0.200767 1.223649 56 V 0.210039 1.422828 57 V 0.212944 1.702700 58 V 0.224760 1.708751 59 V 0.225750 1.204645 60 V 0.241480 1.600215 61 V 0.243982 1.642182 62 V 0.253043 1.649191 63 V 0.279779 1.702510 64 V 0.314262 2.572068 65 V 0.344480 1.867573 66 V 0.395239 2.122913 67 V 0.422578 2.116761 68 V 0.486238 1.664144 69 V 0.499991 1.952588 70 V 0.514785 1.786852 71 V 0.531311 1.877807 72 V 0.548113 2.568111 73 V 0.556618 2.002429 74 V 0.562652 2.261697 75 V 0.592830 2.311958 76 V 0.598848 2.405809 77 V 0.604352 2.359945 78 V 0.622746 2.207202 79 V 0.639547 2.525779 80 V 0.640691 2.277232 81 V 0.661569 2.342162 82 V 0.676351 2.524253 83 V 0.678815 2.649031 84 V 0.710295 2.396159 85 V 0.712871 2.251986 86 V 0.768184 2.261174 87 V 0.791224 2.058387 88 V 0.805282 2.667798 89 V 0.809808 2.235243 90 V 0.829227 2.504974 91 V 0.830106 2.670232 92 V 0.839609 2.728733 93 V 0.844209 2.729032 94 V 0.852912 2.491752 95 V 0.859810 2.571884 96 V 0.865718 2.696788 97 V 0.879990 2.626096 98 V 0.898062 2.562422 99 V 0.913478 2.659899 100 V 0.913645 2.391445 101 V 0.933577 2.694086 102 V 0.937594 2.785521 103 V 0.942156 2.781160 104 V 0.961620 2.412190 105 V 1.031220 2.555657 106 V 1.036608 2.761342 107 V 1.074057 2.327828 108 V 1.103318 2.818365 109 V 1.113371 3.133829 110 V 1.161684 2.395392 111 V 1.173726 2.571753 112 V 1.204123 2.572648 113 V 1.221992 2.318093 114 V 1.259621 2.509861 115 V 1.305541 2.580146 116 V 1.331852 2.540082 117 V 1.377166 2.968106 118 V 1.393707 2.869724 119 V 1.490028 2.675633 120 V 1.494247 2.633124 121 V 1.537480 2.718320 122 V 1.581910 2.733796 123 V 1.589700 2.702944 124 V 1.635987 2.843472 125 V 1.640570 2.938124 126 V 1.677474 2.901126 127 V 1.698064 2.990706 128 V 1.718229 3.021830 129 V 1.731229 2.966271 130 V 1.761507 3.076968 131 V 1.776084 3.023206 132 V 1.792760 3.070036 133 V 1.823355 3.323517 134 V 1.826925 3.009068 135 V 1.865829 3.321780 136 V 1.897153 3.230532 137 V 1.923891 3.305519 138 V 1.932219 3.385023 139 V 1.966523 3.813073 140 V 1.990885 3.478859 141 V 2.009063 3.688851 142 V 2.025388 3.448811 143 V 2.048522 3.456348 144 V 2.050598 3.711342 145 V 2.072658 3.503041 146 V 2.101639 3.515492 147 V 2.118548 3.566028 148 V 2.124801 3.541454 149 V 2.188227 3.443961 150 V 2.198861 3.723363 151 V 2.202759 3.985794 152 V 2.236052 3.747379 153 V 2.251599 3.643555 154 V 2.306402 3.762213 155 V 2.350921 3.728405 156 V 2.371663 3.811011 157 V 2.385008 3.778515 158 V 2.406262 3.737957 159 V 2.428264 3.970082 160 V 2.437813 3.883165 161 V 2.447222 3.882065 162 V 2.473049 3.927569 163 V 2.534620 3.959088 164 V 2.574885 4.025802 165 V 2.608776 4.255866 166 V 2.661703 4.187933 167 V 2.666936 4.142450 168 V 2.697146 4.224121 169 V 2.697357 4.170146 170 V 2.731078 4.242179 171 V 2.774368 4.458601 172 V 2.786605 4.314651 173 V 2.823477 4.367714 174 V 2.871938 4.586311 175 V 2.895184 4.661619 176 V 2.913332 4.624353 177 V 2.998357 4.599695 178 V 3.151960 5.081255 179 V 3.997461 10.765929 180 V 4.171019 10.159102 181 V 4.184627 10.552323 182 V 4.264406 10.282703 183 V 4.281455 10.292467 184 V 4.416826 10.680880 185 V 4.428347 10.553691 186 V 4.557183 10.557366 187 V 4.565002 10.641624 188 V 4.709471 11.103199 189 V 5.028500 12.111929 Total kinetic energy from orbitals= 4.958039960015D+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 -0.018734112 -0.000001651 -0.023547053 2 6 0.012761093 0.007506308 0.002777867 3 6 0.012761302 -0.007507858 0.002780940 4 1 0.007545625 0.000000902 -0.000041061 5 1 -0.006818348 -0.006265948 0.006255458 6 1 -0.006819022 0.006264609 0.006254694 7 1 -0.001403893 0.000000083 0.009570319 8 8 0.003182922 0.013072024 0.004424117 9 8 0.003181931 -0.013069081 0.004427561 10 6 0.003376412 0.007546487 0.007596126 11 6 0.003375883 -0.007548376 0.007594802 12 1 -0.005283414 -0.001209431 -0.002940439 13 1 0.003993217 -0.000770982 -0.004261271 14 1 -0.005284296 0.001210015 -0.002940858 15 1 0.003992836 0.000771090 -0.004260956 16 6 0.004555526 -0.001282263 0.002552558 17 1 -0.006964499 -0.000393508 -0.003533312 18 6 -0.002725856 0.001821797 -0.004852358 19 1 0.000220605 -0.008646980 -0.001012353 20 6 0.004555630 0.001281733 0.002549315 21 1 -0.006964136 0.000394728 -0.003532666 22 6 -0.002726647 -0.001820651 -0.004850823 23 1 0.000221240 0.008646953 -0.001010607 ------------------------------------------------------------------- Cartesian Forces: Max 0.023547053 RMS 0.006548095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013040952 RMS 0.003037173 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 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07171 Eigenvalues --- 0.07701 0.07766 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12057 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20783 0.23749 0.24149 Eigenvalues --- 0.25431 0.25787 0.27145 0.27713 0.27808 Eigenvalues --- 0.29934 0.32905 0.32905 0.32939 0.32939 Eigenvalues --- 0.33158 0.33158 0.33287 0.33287 0.33737 Eigenvalues --- 0.33775 0.36140 0.36216 0.36216 0.36268 Eigenvalues --- 0.39157 0.39364 0.50944 RFO step: Lambda=-7.83464310D-03 EMin= 3.62607860D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02393175 RMS(Int)= 0.00060928 Iteration 2 RMS(Cart)= 0.00055007 RMS(Int)= 0.00029779 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07711 -0.00125 0.00000 -0.00362 -0.00362 2.07349 R2 2.07776 -0.00404 0.00000 -0.01170 -0.01170 2.06606 R3 2.71840 -0.01304 0.00000 -0.03307 -0.03293 2.68547 R4 2.71839 -0.01304 0.00000 -0.03307 -0.03293 2.68546 R5 2.94320 -0.00461 0.00000 -0.01536 -0.01519 2.92802 R6 2.09159 -0.00850 0.00000 -0.02521 -0.02521 2.06638 R7 2.72829 -0.00478 0.00000 -0.01169 -0.01173 2.71655 R8 2.93618 -0.00190 0.00000 -0.00690 -0.00679 2.92939 R9 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06638 R10 2.72829 -0.00478 0.00000 -0.01169 -0.01174 2.71656 R11 2.93618 -0.00190 0.00000 -0.00690 -0.00678 2.92939 R12 2.91803 0.00363 0.00000 0.01766 0.01742 2.93545 R13 2.08775 -0.00607 0.00000 -0.01790 -0.01790 2.06985 R14 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R15 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R16 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R17 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R18 2.93040 -0.00016 0.00000 0.00122 0.00115 2.93155 R19 2.03745 0.00607 0.00000 0.01639 0.01639 2.05384 R20 2.86813 0.00118 0.00000 0.00196 0.00192 2.87004 R21 2.53608 -0.00451 0.00000 -0.01018 -0.01029 2.52579 R22 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R23 2.03745 0.00606 0.00000 0.01639 0.01639 2.05384 R24 2.86812 0.00118 0.00000 0.00197 0.00192 2.87004 R25 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 A1 2.01672 -0.00807 0.00000 -0.07573 -0.07566 1.94106 A2 1.91190 0.00110 0.00000 0.00983 0.00968 1.92158 A3 1.91192 0.00110 0.00000 0.00982 0.00967 1.92159 A4 1.87344 0.00160 0.00000 0.02229 0.02160 1.89504 A5 1.87344 0.00160 0.00000 0.02229 0.02159 1.89503 A6 1.87071 0.00347 0.00000 0.01797 0.01771 1.88842 A7 1.99175 -0.00099 0.00000 -0.03062 -0.03175 1.96000 A8 1.83641 -0.00157 0.00000 -0.00052 -0.00068 1.83573 A9 1.91453 0.00026 0.00000 -0.00343 -0.00357 1.91096 A10 1.81456 0.00220 0.00000 0.04218 0.04286 1.85741 A11 1.95100 -0.00290 0.00000 -0.03697 -0.03839 1.91261 A12 1.95076 0.00338 0.00000 0.03615 0.03605 1.98681 A13 1.99175 -0.00099 0.00000 -0.03062 -0.03175 1.96000 A14 1.83642 -0.00157 0.00000 -0.00052 -0.00069 1.83573 A15 1.91454 0.00026 0.00000 -0.00343 -0.00357 1.91097 A16 1.81456 0.00220 0.00000 0.04218 0.04286 1.85742 A17 1.95101 -0.00290 0.00000 -0.03698 -0.03839 1.91262 A18 1.95073 0.00338 0.00000 0.03616 0.03607 1.98679 A19 1.91060 -0.00017 0.00000 -0.00788 -0.00762 1.90298 A20 1.91060 -0.00017 0.00000 -0.00789 -0.00763 1.90298 A21 1.93616 0.00126 0.00000 0.01250 0.01241 1.94857 A22 1.92926 0.00113 0.00000 0.00998 0.00989 1.93916 A23 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A24 1.85903 -0.00024 0.00000 0.00182 0.00169 1.86072 A25 1.90691 0.00013 0.00000 -0.00068 -0.00061 1.90630 A26 1.91162 -0.00082 0.00000 -0.01314 -0.01311 1.89851 A27 1.93616 0.00126 0.00000 0.01250 0.01241 1.94857 A28 1.92926 0.00113 0.00000 0.00998 0.00990 1.93916 A29 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A30 1.85903 -0.00024 0.00000 0.00182 0.00169 1.86072 A31 1.90691 0.00013 0.00000 -0.00068 -0.00062 1.90629 A32 1.91162 -0.00082 0.00000 -0.01314 -0.01310 1.89852 A33 2.08003 0.00511 0.00000 0.03289 0.03291 2.11295 A34 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17626 A35 1.99981 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A36 1.90734 -0.00100 0.00000 -0.00716 -0.00718 1.90016 A37 1.84542 0.00091 0.00000 0.01530 0.01532 1.86074 A38 1.92793 -0.00022 0.00000 -0.01015 -0.01019 1.91774 A39 1.87394 0.00148 0.00000 0.01240 0.01242 1.88637 A40 1.93127 -0.00011 0.00000 0.00329 0.00318 1.93445 A41 1.97472 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A42 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17625 A43 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A44 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A45 1.90732 -0.00100 0.00000 -0.00716 -0.00718 1.90015 A46 1.84543 0.00091 0.00000 0.01530 0.01531 1.86075 A47 1.92793 -0.00022 0.00000 -0.01015 -0.01018 1.91774 A48 1.87394 0.00148 0.00000 0.01240 0.01242 1.88637 A49 1.93128 -0.00011 0.00000 0.00328 0.00317 1.93445 A50 1.97472 -0.00102 0.00000 -0.01279 -0.01276 1.96196 D1 1.75056 0.00345 0.00000 0.02900 0.02913 1.77968 D2 -2.33042 -0.00479 0.00000 -0.04384 -0.04428 -2.37470 D3 -0.32245 -0.00047 0.00000 0.00156 0.00138 -0.32106 D4 -1.75050 -0.00345 0.00000 -0.02902 -0.02915 -1.77964 D5 2.33046 0.00479 0.00000 0.04383 0.04427 2.37473 D6 0.32249 0.00047 0.00000 -0.00158 -0.00139 0.32109 D7 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D8 1.97785 0.00121 0.00000 0.03531 0.03514 2.01299 D9 -2.20447 0.00444 0.00000 0.07606 0.07572 -2.12875 D10 -1.97774 -0.00121 0.00000 -0.03533 -0.03516 -2.01290 D11 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00005 D12 2.10093 0.00324 0.00000 0.04073 0.04057 2.14150 D13 2.20454 -0.00444 0.00000 -0.07606 -0.07573 2.12881 D14 -2.10085 -0.00324 0.00000 -0.04075 -0.04058 -2.14143 D15 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D16 -0.19624 0.00028 0.00000 0.00340 0.00326 -0.19298 D17 -2.29531 0.00108 0.00000 0.01877 0.01961 -2.27570 D18 1.88061 0.00143 0.00000 0.01821 0.01828 1.89889 D19 1.03556 0.00223 0.00000 0.01941 0.01933 1.05489 D20 -0.97657 0.00051 0.00000 0.00047 0.00032 -0.97625 D21 -3.11895 0.00130 0.00000 0.01225 0.01217 -3.10678 D22 -3.02020 -0.00107 0.00000 -0.05172 -0.05116 -3.07136 D23 1.25085 -0.00279 0.00000 -0.07066 -0.07016 1.18069 D24 -0.89152 -0.00201 0.00000 -0.05888 -0.05831 -0.94983 D25 -0.99438 0.00199 0.00000 0.00061 0.00045 -0.99393 D26 -3.00651 0.00027 0.00000 -0.01834 -0.01856 -3.02507 D27 1.13430 0.00105 0.00000 -0.00655 -0.00671 1.12759 D28 0.19614 -0.00027 0.00000 -0.00337 -0.00323 0.19290 D29 2.29521 -0.00108 0.00000 -0.01875 -0.01959 2.27562 D30 -1.88070 -0.00143 0.00000 -0.01819 -0.01825 -1.89895 D31 -1.03559 -0.00223 0.00000 -0.01941 -0.01933 -1.05493 D32 0.97654 -0.00051 0.00000 -0.00047 -0.00032 0.97621 D33 3.11892 -0.00130 0.00000 -0.01225 -0.01217 3.10674 D34 3.02015 0.00107 0.00000 0.05172 0.05116 3.07131 D35 -1.25090 0.00279 0.00000 0.07067 0.07017 -1.18073 D36 0.89147 0.00201 0.00000 0.05888 0.05832 0.94980 D37 0.99433 -0.00199 0.00000 -0.00061 -0.00045 0.99388 D38 3.00646 -0.00027 0.00000 0.01834 0.01856 3.02502 D39 -1.13434 -0.00105 0.00000 0.00655 0.00671 -1.12763 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D41 2.05818 0.00121 0.00000 0.01640 0.01652 2.07470 D42 -2.11181 -0.00002 0.00000 -0.00039 -0.00031 -2.11212 D43 -2.05820 -0.00121 0.00000 -0.01640 -0.01651 -2.07471 D44 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D45 2.11319 -0.00123 0.00000 -0.01679 -0.01682 2.09636 D46 2.11179 0.00002 0.00000 0.00040 0.00032 2.11211 D47 -2.11321 0.00123 0.00000 0.01680 0.01684 -2.09637 D48 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D49 -1.03879 -0.00120 0.00000 -0.01520 -0.01512 -1.05390 D50 0.95496 0.00015 0.00000 0.00565 0.00579 0.96075 D51 3.11773 -0.00019 0.00000 0.00009 0.00024 3.11797 D52 1.09047 -0.00047 0.00000 -0.00678 -0.00680 1.08367 D53 3.08423 0.00087 0.00000 0.01407 0.01410 3.09833 D54 -1.03619 0.00053 0.00000 0.00850 0.00855 -1.02764 D55 3.12065 -0.00115 0.00000 -0.01240 -0.01246 3.10820 D56 -1.16878 0.00020 0.00000 0.00844 0.00845 -1.16033 D57 0.99399 -0.00015 0.00000 0.00288 0.00290 0.99689 D58 1.03881 0.00120 0.00000 0.01518 0.01510 1.05391 D59 -0.95495 -0.00015 0.00000 -0.00566 -0.00580 -0.96075 D60 -3.11772 0.00019 0.00000 -0.00010 -0.00025 -3.11797 D61 -1.09045 0.00047 0.00000 0.00677 0.00679 -1.08366 D62 -3.08421 -0.00087 0.00000 -0.01407 -0.01411 -3.09832 D63 1.03621 -0.00053 0.00000 -0.00851 -0.00856 1.02765 D64 -3.12063 0.00115 0.00000 0.01239 0.01245 -3.10819 D65 1.16879 -0.00020 0.00000 -0.00845 -0.00845 1.16034 D66 -0.99398 0.00015 0.00000 -0.00289 -0.00291 -0.99688 D67 -2.12568 -0.00019 0.00000 0.00160 0.00182 -2.12386 D68 2.12263 -0.00019 0.00000 -0.00353 -0.00363 2.11899 D69 -0.01340 -0.00044 0.00000 -0.00821 -0.00811 -0.02151 D70 1.03108 -0.00087 0.00000 -0.00294 -0.00271 1.02837 D71 -1.00380 -0.00087 0.00000 -0.00807 -0.00816 -1.01196 D72 -3.13983 -0.00112 0.00000 -0.01275 -0.01264 3.13072 D73 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D74 -3.12519 -0.00084 0.00000 -0.00552 -0.00531 -3.13050 D75 3.12519 0.00084 0.00000 0.00553 0.00532 3.13051 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 -1.03105 0.00087 0.00000 0.00292 0.00269 -1.02837 D78 1.00381 0.00087 0.00000 0.00805 0.00814 1.01195 D79 3.13984 0.00112 0.00000 0.01273 0.01262 -3.13073 D80 2.12568 0.00019 0.00000 -0.00159 -0.00181 2.12387 D81 -2.12264 0.00019 0.00000 0.00354 0.00364 -2.11900 D82 0.01339 0.00044 0.00000 0.00821 0.00812 0.02151 Item Value Threshold Converged? Maximum Force 0.013041 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.134591 0.001800 NO RMS Displacement 0.023970 0.001200 NO Predicted change in Energy=-4.221411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.312496 -0.000006 0.310001 2 6 0 0.431600 0.774748 -0.821525 3 6 0 0.431597 -0.774694 -0.821578 4 1 0 2.189757 -0.000020 1.400360 5 1 0 0.413194 1.189708 -1.833046 6 1 0 0.413230 -1.189583 -1.833129 7 1 0 3.369575 -0.000011 0.030863 8 8 0 1.696131 -1.151125 -0.250812 9 8 0 1.696159 1.151133 -0.250792 10 6 0 -0.697412 0.776622 1.434694 11 6 0 -0.697426 -0.776754 1.434625 12 1 0 0.207786 1.180600 1.900672 13 1 0 -1.545295 1.170852 2.004267 14 1 0 0.207768 -1.180789 1.900557 15 1 0 -1.545314 -1.171021 2.004166 16 6 0 -2.021986 0.668339 -0.665169 17 1 0 -2.819068 1.286932 -1.069196 18 6 0 -0.793816 1.291930 -0.025347 19 1 0 -0.819707 2.384884 -0.051178 20 6 0 -2.021998 -0.668252 -0.665231 21 1 0 -2.819089 -1.286792 -1.069319 22 6 0 -0.793842 -1.291926 -0.025465 23 1 0 -0.819756 -2.384877 -0.051396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.327738 0.000000 3 C 2.327745 1.549441 0.000000 4 H 1.097245 2.937372 2.937389 0.000000 5 H 3.100873 1.093483 2.209588 3.876408 0.000000 6 H 3.100857 2.209587 1.093483 3.876411 2.379291 7 H 1.093313 3.155711 3.155710 1.807620 3.691852 8 O 1.421089 2.373549 1.437540 2.072457 3.103045 9 O 1.421084 1.437537 2.373546 2.072460 2.037404 10 C 3.305696 2.522934 2.961757 2.989999 3.475948 11 C 3.305714 2.961768 2.522925 2.990037 3.972168 12 H 2.890305 2.761370 3.359153 2.360590 3.739375 13 H 4.373099 3.471328 3.959627 3.960588 4.308249 14 H 2.890328 3.359160 2.761346 2.360655 4.427329 15 H 4.373118 3.959638 3.471322 3.960629 4.912534 16 C 4.492814 2.460865 2.850768 4.738343 2.750612 17 H 5.467297 3.300078 3.857257 5.730906 3.322715 18 C 3.380937 1.550169 2.531117 3.550139 2.176028 19 H 3.953334 2.179850 3.484567 4.105071 2.474580 20 C 4.492824 2.850757 2.460874 4.738363 3.278104 21 H 5.467312 3.857243 3.300087 5.730937 4.142944 22 C 3.380965 2.531118 1.550169 3.550192 3.298907 23 H 3.953381 3.484568 2.179852 4.105157 4.179964 6 7 8 9 10 6 H 0.000000 7 H 3.691819 0.000000 8 O 2.037410 2.050566 0.000000 9 O 3.103006 2.050556 2.302258 0.000000 10 C 3.972172 4.371988 3.505166 2.951322 0.000000 11 C 3.475946 4.371999 2.951265 3.505228 1.553376 12 H 4.427329 3.858359 3.504425 2.616280 1.095316 13 H 4.912543 5.424130 4.580808 3.948760 1.094868 14 H 3.739345 3.858369 2.616198 3.504493 2.206317 15 H 4.308256 5.424142 3.948707 4.580871 2.199215 16 C 3.278152 5.477233 4.160113 3.772188 2.485085 17 H 4.143002 6.416046 5.196238 4.590806 3.321341 18 C 3.298930 4.359598 3.495596 2.504122 1.551308 19 H 4.179987 4.821259 4.344267 2.809194 2.193007 20 C 2.750655 5.477239 3.772186 4.160122 2.872608 21 H 3.322760 6.416055 4.590813 5.196242 3.876761 22 C 2.176038 4.359616 2.504110 3.495628 2.533822 23 H 2.474581 4.821291 2.809198 4.344301 3.495498 11 12 13 14 15 11 C 0.000000 12 H 2.206319 0.000000 13 H 2.199214 1.756167 0.000000 14 H 1.095315 2.361389 2.934996 0.000000 15 H 1.094868 2.934994 2.341872 1.756168 0.000000 16 C 2.872610 3.437708 2.757833 3.869630 3.276555 17 H 3.876762 4.241847 3.328986 4.906202 4.136367 18 C 2.533823 2.173741 2.167652 3.290383 3.278688 19 H 3.495500 2.513118 2.495037 4.192732 4.170780 20 C 2.485087 3.869631 3.276548 3.437706 2.757841 21 H 3.321344 4.906204 4.136363 4.241847 3.328996 22 C 1.551309 3.290387 3.278684 2.173738 2.167656 23 H 2.193008 4.192737 4.170776 2.513117 2.495039 16 17 18 19 20 16 C 0.000000 17 H 1.086845 0.000000 18 C 1.518762 2.278440 0.000000 19 H 2.183801 2.497860 1.093566 0.000000 20 C 1.336591 2.149710 2.400041 3.338293 0.000000 21 H 2.149709 2.573724 3.441136 4.302946 1.086846 22 C 2.400042 3.441137 2.583856 3.676991 1.518762 23 H 3.338294 4.302946 3.676991 4.769761 2.183799 21 22 23 21 H 0.000000 22 C 2.278439 0.000000 23 H 2.497857 1.093566 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 2.306805 -0.000009 0.306943 2 6 0 0.425910 0.774747 -0.824584 3 6 0 0.425904 -0.774694 -0.824637 4 1 0 2.184066 -0.000023 1.397301 5 1 0 0.407505 1.189707 -1.836105 6 1 0 0.407536 -1.189583 -1.836188 7 1 0 3.363884 -0.000016 0.027804 8 8 0 1.690438 -1.151128 -0.253871 9 8 0 1.690470 1.151130 -0.253851 10 6 0 -0.703102 0.776623 1.431636 11 6 0 -0.703119 -0.776752 1.431566 12 1 0 0.202097 1.180600 1.897613 13 1 0 -1.550984 1.170854 2.001209 14 1 0 0.202075 -1.180789 1.897499 15 1 0 -1.551007 -1.171018 2.001107 16 6 0 -2.027677 0.668343 -0.668228 17 1 0 -2.824757 1.286936 -1.072255 18 6 0 -0.799506 1.291932 -0.028406 19 1 0 -0.825395 2.384886 -0.054237 20 6 0 -2.027690 -0.668249 -0.668290 21 1 0 -2.824782 -1.286788 -1.072378 22 6 0 -0.799535 -1.291925 -0.028524 23 1 0 -0.825451 -2.384876 -0.054455 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131671 1.1749158 1.0760565 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8542373726 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\Exo\exo_pdt_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.584501354 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008445037 -0.000001051 -0.007953116 2 6 0.004579425 0.002795588 0.001420651 3 6 0.004580098 -0.002795833 0.001421861 4 1 0.001889057 0.000000074 0.002514379 5 1 -0.000660807 -0.000472673 -0.000634632 6 1 -0.000661236 0.000472314 -0.000634505 7 1 0.002138707 -0.000000421 0.001957416 8 8 -0.002392519 0.005026485 0.000432799 9 8 -0.002393534 -0.005024746 0.000433967 10 6 -0.000468054 0.000844878 0.001463567 11 6 -0.000468109 -0.000845061 0.001462759 12 1 0.000187450 -0.000446521 -0.000572764 13 1 -0.000096658 -0.000523282 0.000120925 14 1 0.000187583 0.000446462 -0.000572407 15 1 -0.000096726 0.000523380 0.000120791 16 6 0.002335520 0.003876923 0.000506369 17 1 -0.000592919 -0.000880954 -0.000153031 18 6 -0.000828718 0.000368050 -0.001054814 19 1 0.000146266 0.000326871 0.000210832 20 6 0.002335334 -0.003877072 0.000505256 21 1 -0.000592988 0.000880988 -0.000152736 22 6 -0.000828547 -0.000367449 -0.001054407 23 1 0.000146414 -0.000326951 0.000210842 ------------------------------------------------------------------- Cartesian Forces: Max 0.008445037 RMS 0.002202837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005117010 RMS 0.000931790 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 5.0454D-01 8.6859D-01 Trust test= 1.03D+00 RLast= 2.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01261 0.01607 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04477 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08430 0.08831 0.09161 0.10046 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15551 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23705 0.24191 Eigenvalues --- 0.25246 0.25776 0.27139 0.27760 0.27794 Eigenvalues --- 0.29958 0.32055 0.32905 0.32923 0.32939 Eigenvalues --- 0.33108 0.33158 0.33250 0.33287 0.33739 Eigenvalues --- 0.34360 0.35016 0.36137 0.36216 0.36267 Eigenvalues --- 0.39366 0.39475 0.51661 RFO step: Lambda=-5.94295965D-04 EMin= 3.65464066D-03 Quartic linear search produced a step of 0.10590. Iteration 1 RMS(Cart)= 0.00901546 RMS(Int)= 0.00009099 Iteration 2 RMS(Cart)= 0.00007513 RMS(Int)= 0.00004029 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07349 0.00229 -0.00038 0.00759 0.00720 2.08070 R2 2.06606 0.00157 -0.00124 0.00549 0.00425 2.07031 R3 2.68547 -0.00402 -0.00349 -0.01167 -0.01511 2.67036 R4 2.68546 -0.00402 -0.00349 -0.01166 -0.01511 2.67035 R5 2.92802 0.00059 -0.00161 0.00648 0.00487 2.93289 R6 2.06638 0.00042 -0.00267 0.00218 -0.00049 2.06589 R7 2.71655 -0.00512 -0.00124 -0.01361 -0.01487 2.70169 R8 2.92939 -0.00015 -0.00072 -0.00011 -0.00082 2.92858 R9 2.06638 0.00042 -0.00267 0.00218 -0.00049 2.06589 R10 2.71656 -0.00512 -0.00124 -0.01361 -0.01487 2.70169 R11 2.92939 -0.00015 -0.00072 -0.00012 -0.00082 2.92858 R12 2.93545 0.00055 0.00184 0.00092 0.00272 2.93818 R13 2.06985 -0.00025 -0.00190 -0.00030 -0.00219 2.06766 R14 2.06900 -0.00005 -0.00175 0.00034 -0.00141 2.06759 R15 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R16 2.06985 -0.00025 -0.00190 -0.00029 -0.00219 2.06765 R17 2.06900 -0.00005 -0.00175 0.00034 -0.00141 2.06759 R18 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R19 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R20 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R21 2.52579 0.00265 -0.00109 0.00540 0.00430 2.53009 R22 2.06654 0.00032 -0.00272 0.00185 -0.00086 2.06568 R23 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R24 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R25 2.06654 0.00032 -0.00272 0.00185 -0.00086 2.06568 A1 1.94106 -0.00226 -0.00801 -0.02236 -0.03035 1.91072 A2 1.92158 0.00034 0.00103 0.00509 0.00606 1.92764 A3 1.92159 0.00034 0.00102 0.00509 0.00606 1.92765 A4 1.89504 0.00030 0.00229 0.00479 0.00693 1.90197 A5 1.89503 0.00030 0.00229 0.00479 0.00694 1.90197 A6 1.88842 0.00108 0.00188 0.00324 0.00504 1.89346 A7 1.96000 -0.00020 -0.00336 -0.00305 -0.00653 1.95348 A8 1.83573 -0.00052 -0.00007 -0.00251 -0.00262 1.83310 A9 1.91096 0.00027 -0.00038 0.00170 0.00131 1.91227 A10 1.85741 0.00069 0.00454 0.00829 0.01291 1.87033 A11 1.91261 0.00003 -0.00407 0.00250 -0.00173 1.91088 A12 1.98681 -0.00029 0.00382 -0.00724 -0.00342 1.98339 A13 1.96000 -0.00020 -0.00336 -0.00305 -0.00652 1.95348 A14 1.83573 -0.00052 -0.00007 -0.00251 -0.00262 1.83311 A15 1.91097 0.00027 -0.00038 0.00170 0.00131 1.91227 A16 1.85742 0.00069 0.00454 0.00829 0.01291 1.87033 A17 1.91262 0.00003 -0.00407 0.00249 -0.00174 1.91088 A18 1.98679 -0.00029 0.00382 -0.00723 -0.00342 1.98338 A19 1.90298 -0.00004 -0.00081 -0.00126 -0.00204 1.90094 A20 1.90298 -0.00004 -0.00081 -0.00126 -0.00204 1.90094 A21 1.94857 -0.00018 0.00131 -0.00539 -0.00409 1.94448 A22 1.93916 -0.00030 0.00105 -0.00280 -0.00177 1.93739 A23 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A24 1.86072 0.00028 0.00018 0.00474 0.00491 1.86563 A25 1.90630 -0.00025 -0.00007 -0.00453 -0.00460 1.90170 A26 1.89851 0.00036 -0.00139 0.00605 0.00467 1.90318 A27 1.94857 -0.00018 0.00131 -0.00538 -0.00409 1.94448 A28 1.93916 -0.00030 0.00105 -0.00281 -0.00177 1.93739 A29 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A30 1.86072 0.00028 0.00018 0.00474 0.00491 1.86563 A31 1.90629 -0.00025 -0.00007 -0.00453 -0.00459 1.90170 A32 1.89852 0.00036 -0.00139 0.00605 0.00467 1.90319 A33 2.11295 0.00103 0.00349 0.00500 0.00848 2.12142 A34 2.17626 -0.00116 -0.00286 -0.00803 -0.01089 2.16537 A35 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A36 1.90016 0.00006 -0.00076 -0.00002 -0.00078 1.89938 A37 1.86074 -0.00064 0.00162 -0.00653 -0.00491 1.85583 A38 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 A39 1.88637 0.00005 0.00132 -0.00059 0.00072 1.88709 A40 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93468 A41 1.96196 0.00033 -0.00135 0.00450 0.00315 1.96511 A42 2.17625 -0.00116 -0.00286 -0.00803 -0.01089 2.16537 A43 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A44 2.11295 0.00103 0.00349 0.00500 0.00848 2.12142 A45 1.90015 0.00006 -0.00076 -0.00002 -0.00077 1.89937 A46 1.86075 -0.00064 0.00162 -0.00653 -0.00492 1.85583 A47 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 A48 1.88637 0.00005 0.00132 -0.00059 0.00072 1.88709 A49 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93467 A50 1.96196 0.00033 -0.00135 0.00450 0.00315 1.96511 D1 1.77968 0.00102 0.00308 -0.00095 0.00218 1.78186 D2 -2.37470 -0.00137 -0.00469 -0.02230 -0.02708 -2.40177 D3 -0.32106 -0.00026 0.00015 -0.01219 -0.01209 -0.33316 D4 -1.77964 -0.00102 -0.00309 0.00094 -0.00219 -1.78184 D5 2.37473 0.00137 0.00469 0.02228 0.02706 2.40179 D6 0.32109 0.00026 -0.00015 0.01218 0.01208 0.33317 D7 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D8 2.01299 0.00042 0.00372 0.00686 0.01056 2.02355 D9 -2.12875 -0.00009 0.00802 -0.00234 0.00564 -2.12310 D10 -2.01290 -0.00042 -0.00372 -0.00690 -0.01060 -2.02350 D11 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00002 D12 2.14150 -0.00050 0.00430 -0.00922 -0.00494 2.13656 D13 2.12881 0.00009 -0.00802 0.00231 -0.00567 2.12313 D14 -2.14143 0.00050 -0.00430 0.00919 0.00491 -2.13652 D15 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D16 -0.19298 0.00002 0.00035 -0.00657 -0.00622 -0.19920 D17 -2.27570 0.00018 0.00208 -0.00579 -0.00360 -2.27930 D18 1.89889 -0.00016 0.00194 -0.01025 -0.00828 1.89061 D19 1.05489 -0.00034 0.00205 -0.00362 -0.00159 1.05330 D20 -0.97625 -0.00008 0.00003 0.00054 0.00055 -0.97570 D21 -3.10678 -0.00023 0.00129 -0.00227 -0.00100 -3.10777 D22 -3.07136 -0.00039 -0.00542 -0.00466 -0.01001 -3.08137 D23 1.18069 -0.00014 -0.00743 -0.00050 -0.00788 1.17281 D24 -0.94983 -0.00028 -0.00618 -0.00331 -0.00943 -0.95926 D25 -0.99393 0.00031 0.00005 0.00292 0.00297 -0.99096 D26 -3.02507 0.00057 -0.00197 0.00708 0.00510 -3.01996 D27 1.12759 0.00042 -0.00071 0.00427 0.00356 1.13115 D28 0.19290 -0.00002 -0.00034 0.00661 0.00626 0.19916 D29 2.27562 -0.00018 -0.00207 0.00583 0.00364 2.27926 D30 -1.89895 0.00016 -0.00193 0.01028 0.00831 -1.89064 D31 -1.05493 0.00034 -0.00205 0.00364 0.00160 -1.05332 D32 0.97621 0.00008 -0.00003 -0.00052 -0.00053 0.97569 D33 3.10674 0.00023 -0.00129 0.00229 0.00102 3.10776 D34 3.07131 0.00039 0.00542 0.00469 0.01003 3.08135 D35 -1.18073 0.00014 0.00743 0.00052 0.00790 -1.17283 D36 0.94980 0.00028 0.00618 0.00333 0.00945 0.95924 D37 0.99388 -0.00031 -0.00005 -0.00290 -0.00295 0.99093 D38 3.02502 -0.00057 0.00197 -0.00706 -0.00508 3.01994 D39 -1.12763 -0.00042 0.00071 -0.00425 -0.00354 -1.13117 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D41 2.07470 0.00003 0.00175 0.00056 0.00232 2.07702 D42 -2.11212 0.00036 -0.00003 0.00773 0.00770 -2.10442 D43 -2.07471 -0.00003 -0.00175 -0.00055 -0.00231 -2.07703 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 2.09636 0.00033 -0.00178 0.00717 0.00538 2.10174 D46 2.11211 -0.00036 0.00003 -0.00773 -0.00769 2.10442 D47 -2.09637 -0.00033 0.00178 -0.00717 -0.00538 -2.10175 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -1.05390 0.00043 -0.00160 0.00334 0.00175 -1.05216 D50 0.96075 -0.00027 0.00061 -0.00469 -0.00407 0.95668 D51 3.11797 0.00014 0.00003 0.00047 0.00051 3.11848 D52 1.08367 0.00012 -0.00072 -0.00484 -0.00555 1.07812 D53 3.09833 -0.00058 0.00149 -0.01287 -0.01137 3.08696 D54 -1.02764 -0.00018 0.00091 -0.00771 -0.00679 -1.03443 D55 3.10820 0.00051 -0.00132 0.00168 0.00035 3.10855 D56 -1.16033 -0.00019 0.00089 -0.00635 -0.00546 -1.16579 D57 0.99689 0.00022 0.00031 -0.00119 -0.00089 0.99600 D58 1.05391 -0.00043 0.00160 -0.00334 -0.00175 1.05216 D59 -0.96075 0.00027 -0.00061 0.00469 0.00406 -0.95668 D60 -3.11797 -0.00014 -0.00003 -0.00047 -0.00051 -3.11848 D61 -1.08366 -0.00012 0.00072 0.00483 0.00555 -1.07811 D62 -3.09832 0.00058 -0.00149 0.01286 0.01136 -3.08695 D63 1.02765 0.00018 -0.00091 0.00770 0.00679 1.03443 D64 -3.10819 -0.00051 0.00132 -0.00168 -0.00036 -3.10855 D65 1.16034 0.00019 -0.00090 0.00635 0.00546 1.16580 D66 -0.99688 -0.00022 -0.00031 0.00119 0.00088 -0.99600 D67 -2.12386 -0.00013 0.00019 -0.00559 -0.00538 -2.12925 D68 2.11899 0.00011 -0.00038 -0.00189 -0.00230 2.11669 D69 -0.02151 -0.00006 -0.00086 -0.00429 -0.00516 -0.02667 D70 1.02837 0.00004 -0.00029 0.00062 0.00038 1.02875 D71 -1.01196 0.00027 -0.00086 0.00433 0.00346 -1.00850 D72 3.13072 0.00010 -0.00134 0.00192 0.00060 3.13133 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.13050 0.00015 -0.00056 0.00638 0.00579 -3.12471 D75 3.13051 -0.00015 0.00056 -0.00638 -0.00579 3.12472 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.02837 -0.00004 0.00028 -0.00063 -0.00038 -1.02875 D78 1.01195 -0.00027 0.00086 -0.00433 -0.00346 1.00849 D79 -3.13073 -0.00010 0.00134 -0.00192 -0.00060 -3.13133 D80 2.12387 0.00013 -0.00019 0.00559 0.00538 2.12925 D81 -2.11900 -0.00011 0.00039 0.00189 0.00231 -2.11669 D82 0.02151 0.00006 0.00086 0.00429 0.00516 0.02667 Item Value Threshold Converged? Maximum Force 0.005117 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.059983 0.001800 NO RMS Displacement 0.009030 0.001200 NO Predicted change in Energy=-3.418287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291642 -0.000015 0.310362 2 6 0 0.431837 0.776039 -0.825197 3 6 0 0.431832 -0.775977 -0.825256 4 1 0 2.168799 -0.000046 1.404544 5 1 0 0.405219 1.184295 -1.838977 6 1 0 0.405233 -1.184155 -1.839070 7 1 0 3.358822 -0.000016 0.062605 8 8 0 1.688907 -1.146733 -0.254062 9 8 0 1.688928 1.146740 -0.254005 10 6 0 -0.691421 0.777347 1.434855 11 6 0 -0.691431 -0.777469 1.434787 12 1 0 0.218724 1.176738 1.892350 13 1 0 -1.535119 1.169497 2.010609 14 1 0 0.218711 -1.176910 1.892243 15 1 0 -1.535133 -1.169658 2.010508 16 6 0 -2.014147 0.669474 -0.666193 17 1 0 -2.819439 1.278657 -1.069958 18 6 0 -0.790756 1.294985 -0.026671 19 1 0 -0.816104 2.387516 -0.051566 20 6 0 -2.014155 -0.669394 -0.666253 21 1 0 -2.819455 -1.278531 -1.070072 22 6 0 -0.790773 -1.294977 -0.026785 23 1 0 -0.816137 -2.387506 -0.051775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.313142 0.000000 3 C 2.313145 1.552016 0.000000 4 H 1.101057 2.931056 2.931064 0.000000 5 H 3.095293 1.093222 2.207036 3.877281 0.000000 6 H 3.095284 2.207036 1.093222 3.877282 2.368451 7 H 1.095563 3.155581 3.155580 1.793588 3.707071 8 O 1.413091 2.367166 1.429672 2.072719 3.097338 9 O 1.413089 1.429670 2.367163 2.072723 2.039964 10 C 3.281377 2.523795 2.963548 2.964138 3.476522 11 C 3.281385 2.963552 2.523790 2.964155 3.970982 12 H 2.860843 2.755184 3.353192 2.329284 3.735993 13 H 4.347723 3.473546 3.961805 3.931177 4.310968 14 H 2.860851 3.353194 2.755171 2.329314 4.419511 15 H 4.347732 3.961809 3.473542 3.931196 4.911680 16 C 4.465612 2.453462 2.845601 4.715215 2.737480 17 H 5.446414 3.298989 3.853851 5.713209 3.316431 18 C 3.360326 1.549736 2.534037 3.533333 2.174181 19 H 3.935655 2.180074 3.487640 4.090275 2.476734 20 C 4.465617 2.845596 2.453466 4.715224 3.265704 21 H 5.446422 3.853844 3.298994 5.713224 4.129800 22 C 3.360339 2.534037 1.549736 3.533358 3.295638 23 H 3.935676 3.487641 2.180075 4.090315 4.176550 6 7 8 9 10 6 H 0.000000 7 H 3.707053 0.000000 8 O 2.039968 2.050330 0.000000 9 O 3.097318 2.050326 2.293474 0.000000 10 C 3.970985 4.346473 3.495782 2.941897 0.000000 11 C 3.476522 4.346477 2.941866 3.495813 1.554816 12 H 4.419513 3.820070 3.488129 2.601777 1.094156 13 H 4.911687 5.395660 4.570340 3.939984 1.094121 14 H 3.735978 3.820072 2.601733 3.488161 2.203784 15 H 4.310972 5.395664 3.939955 4.570371 2.198649 16 C 3.265729 5.463347 4.145006 3.756388 2.485085 17 H 4.129829 6.410040 5.183955 4.583509 3.324735 18 C 3.295651 4.347872 3.487467 2.494491 1.553665 19 H 4.176562 4.810754 4.336705 2.802800 2.194912 20 C 2.737502 5.463349 3.756385 4.145011 2.873559 21 H 3.316455 6.410044 4.583511 5.183958 3.876832 22 C 2.174187 4.347879 2.494483 3.487482 2.537872 23 H 2.476736 4.810767 2.802800 4.336721 3.498845 11 12 13 14 15 11 C 0.000000 12 H 2.203785 0.000000 13 H 2.198649 1.757841 0.000000 14 H 1.094156 2.353648 2.931819 0.000000 15 H 1.094121 2.931817 2.339156 1.757842 0.000000 16 C 2.873559 3.433537 2.764916 3.865279 3.282772 17 H 3.876832 4.244537 3.339354 4.902530 4.139198 18 C 2.537871 2.171560 2.172633 3.288087 3.283088 19 H 3.498846 2.513098 2.500624 4.189794 4.174044 20 C 2.485086 3.865282 3.282771 3.433535 2.764919 21 H 3.324736 4.902532 4.139197 4.244536 3.339357 22 C 1.553666 3.288091 3.283087 2.171558 2.172634 23 H 2.194912 4.189796 4.174043 2.513097 2.500624 16 17 18 19 20 16 C 0.000000 17 H 1.087486 0.000000 18 C 1.515566 2.281287 0.000000 19 H 2.182830 2.506001 1.093109 0.000000 20 C 1.338868 2.146244 2.400949 3.340340 0.000000 21 H 2.146244 2.557188 3.439083 4.300078 1.087486 22 C 2.400949 3.439083 2.589963 3.682664 1.515565 23 H 3.340339 4.300078 3.682664 4.775023 2.182829 21 22 23 21 H 0.000000 22 C 2.281286 0.000000 23 H 2.506000 1.093109 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 2.286680 -0.000004 0.306216 2 6 0 0.425717 0.776020 -0.827464 3 6 0 0.425715 -0.775996 -0.827487 4 1 0 2.164953 -0.000009 1.400523 5 1 0 0.398065 1.184253 -1.841227 6 1 0 0.398083 -1.184198 -1.841263 7 1 0 3.353607 -0.000009 0.057371 8 8 0 1.683372 -1.146737 -0.257566 9 8 0 1.683389 1.146737 -0.257563 10 6 0 -0.695236 0.777379 1.433732 11 6 0 -0.695243 -0.777437 1.433700 12 1 0 0.215374 1.176782 1.890290 13 1 0 -1.538348 1.169542 2.010336 14 1 0 0.215365 -1.176866 1.890237 15 1 0 -1.538358 -1.169614 2.010290 16 6 0 -2.020104 0.669455 -0.665964 17 1 0 -2.825807 1.278627 -1.068922 18 6 0 -0.796062 1.294983 -0.027704 19 1 0 -0.821437 2.387514 -0.052599 20 6 0 -2.020110 -0.669413 -0.665993 21 1 0 -2.825819 -1.278561 -1.068976 22 6 0 -0.796075 -1.294980 -0.027758 23 1 0 -0.821463 -2.387509 -0.052696 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115758 1.1830416 1.0837482 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1240957936 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\Exo\exo_pdt_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000676 -0.000002 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.584850289 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284730 -0.000000704 -0.000580616 2 6 0.000804884 0.001269851 0.000980030 3 6 0.000804992 -0.001270353 0.000980498 4 1 -0.000041782 0.000000273 0.000824790 5 1 0.000138929 0.000281852 -0.000626856 6 1 0.000138652 -0.000281942 -0.000626640 7 1 0.000837277 -0.000000047 0.000006920 8 8 -0.000553034 0.001259464 -0.000661958 9 8 -0.000553422 -0.001258558 -0.000661013 10 6 -0.000144908 -0.000262744 -0.000115391 11 6 -0.000145111 0.000262821 -0.000115732 12 1 0.000332481 0.000114455 0.000193499 13 1 -0.000318265 -0.000008134 0.000062613 14 1 0.000332494 -0.000114564 0.000193735 15 1 -0.000318233 0.000008048 0.000062628 16 6 -0.000027369 0.001072861 0.000235524 17 1 0.000189657 -0.000435417 0.000045829 18 6 -0.001110718 -0.000596981 -0.000412673 19 1 0.000148603 0.000606349 0.000173062 20 6 -0.000027441 -0.001072790 0.000235352 21 1 0.000189625 0.000435403 0.000045851 22 6 -0.001110737 0.000597233 -0.000412437 23 1 0.000148697 -0.000606378 0.000172984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270353 RMS 0.000562802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841522 RMS 0.000283063 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= -3.49D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-02 DXNew= 8.4853D-01 2.5539D-01 Trust test= 1.02D+00 RLast= 8.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01128 0.01280 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03617 Eigenvalues --- 0.04183 0.04407 0.04465 0.04930 0.04972 Eigenvalues --- 0.05200 0.05205 0.05546 0.06555 0.06885 Eigenvalues --- 0.07452 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08459 0.08763 0.08871 0.10193 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14975 0.15985 Eigenvalues --- 0.16309 0.19024 0.20800 0.23681 0.24185 Eigenvalues --- 0.25477 0.25785 0.27284 0.27767 0.27806 Eigenvalues --- 0.30069 0.32622 0.32905 0.32939 0.32939 Eigenvalues --- 0.33110 0.33158 0.33253 0.33287 0.33734 Eigenvalues --- 0.34297 0.35731 0.36101 0.36216 0.36760 Eigenvalues --- 0.38188 0.39345 0.51233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.65970048D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02746 -0.02746 Iteration 1 RMS(Cart)= 0.00484160 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08070 0.00082 0.00020 0.00283 0.00302 2.08372 R2 2.07031 0.00081 0.00012 0.00258 0.00270 2.07301 R3 2.67036 -0.00015 -0.00042 -0.00141 -0.00182 2.66853 R4 2.67035 -0.00015 -0.00041 -0.00141 -0.00182 2.66853 R5 2.93289 0.00083 0.00013 0.00307 0.00320 2.93609 R6 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R7 2.70169 -0.00042 -0.00041 -0.00196 -0.00236 2.69932 R8 2.92858 0.00083 -0.00002 0.00296 0.00294 2.93151 R9 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R10 2.70169 -0.00042 -0.00041 -0.00196 -0.00237 2.69932 R11 2.92858 0.00083 -0.00002 0.00296 0.00294 2.93151 R12 2.93818 -0.00005 0.00007 -0.00017 -0.00009 2.93808 R13 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06856 R14 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R15 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R16 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R17 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R18 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R19 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R20 2.86400 -0.00029 -0.00017 -0.00112 -0.00128 2.86272 R21 2.53009 0.00053 0.00012 0.00129 0.00141 2.53150 R22 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R23 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R24 2.86400 -0.00029 -0.00017 -0.00112 -0.00128 2.86272 R25 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 A1 1.91072 -0.00013 -0.00083 -0.00284 -0.00367 1.90704 A2 1.92764 0.00015 0.00017 0.00036 0.00052 1.92816 A3 1.92765 0.00015 0.00017 0.00035 0.00052 1.92817 A4 1.90197 0.00033 0.00019 0.00261 0.00280 1.90477 A5 1.90197 0.00033 0.00019 0.00261 0.00280 1.90477 A6 1.89346 -0.00082 0.00014 -0.00300 -0.00287 1.89060 A7 1.95348 0.00017 -0.00018 -0.00120 -0.00138 1.95210 A8 1.83310 -0.00041 -0.00007 -0.00173 -0.00180 1.83130 A9 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A10 1.87033 -0.00020 0.00035 -0.00148 -0.00113 1.86920 A11 1.91088 -0.00011 -0.00005 -0.00088 -0.00093 1.90995 A12 1.98339 0.00070 -0.00009 0.00577 0.00568 1.98907 A13 1.95348 0.00017 -0.00018 -0.00120 -0.00138 1.95210 A14 1.83311 -0.00041 -0.00007 -0.00173 -0.00180 1.83130 A15 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A16 1.87033 -0.00020 0.00035 -0.00148 -0.00113 1.86920 A17 1.91088 -0.00011 -0.00005 -0.00088 -0.00093 1.90995 A18 1.98338 0.00070 -0.00009 0.00578 0.00569 1.98906 A19 1.90094 0.00084 -0.00006 0.00366 0.00361 1.90455 A20 1.90094 0.00084 -0.00006 0.00366 0.00361 1.90455 A21 1.94448 -0.00007 -0.00011 0.00031 0.00019 1.94467 A22 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A23 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A24 1.86563 0.00006 0.00013 0.00104 0.00117 1.86680 A25 1.90170 0.00002 -0.00013 0.00079 0.00066 1.90236 A26 1.90318 -0.00006 0.00013 -0.00095 -0.00082 1.90237 A27 1.94448 -0.00007 -0.00011 0.00031 0.00020 1.94467 A28 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A29 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A30 1.86563 0.00006 0.00013 0.00103 0.00117 1.86680 A31 1.90170 0.00002 -0.00013 0.00079 0.00067 1.90236 A32 1.90319 -0.00006 0.00013 -0.00095 -0.00082 1.90237 A33 2.12142 0.00024 0.00023 0.00224 0.00247 2.12390 A34 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A35 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A36 1.89938 0.00022 -0.00002 0.00141 0.00139 1.90077 A37 1.85583 0.00005 -0.00013 0.00009 -0.00004 1.85578 A38 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A39 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A40 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A41 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A42 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A43 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A44 2.12142 0.00024 0.00023 0.00224 0.00247 2.12390 A45 1.89937 0.00022 -0.00002 0.00141 0.00139 1.90076 A46 1.85583 0.00005 -0.00014 0.00009 -0.00005 1.85578 A47 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A48 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A49 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A50 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 D1 1.78186 -0.00010 0.00006 0.00107 0.00113 1.78299 D2 -2.40177 0.00004 -0.00074 -0.00056 -0.00130 -2.40308 D3 -0.33316 0.00016 -0.00033 0.00233 0.00200 -0.33116 D4 -1.78184 0.00009 -0.00006 -0.00108 -0.00114 -1.78298 D5 2.40179 -0.00004 0.00074 0.00055 0.00129 2.40308 D6 0.33317 -0.00016 0.00033 -0.00234 -0.00201 0.33117 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 2.02355 -0.00039 0.00029 -0.00336 -0.00307 2.02048 D9 -2.12310 0.00013 0.00015 0.00224 0.00240 -2.12071 D10 -2.02350 0.00039 -0.00029 0.00334 0.00304 -2.02046 D11 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 2.13656 0.00052 -0.00014 0.00559 0.00545 2.14201 D13 2.12313 -0.00013 -0.00016 -0.00226 -0.00241 2.12072 D14 -2.13652 -0.00052 0.00013 -0.00561 -0.00547 -2.14200 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 -0.19920 0.00000 -0.00017 0.00105 0.00088 -0.19833 D17 -2.27930 0.00011 -0.00010 0.00401 0.00391 -2.27539 D18 1.89061 -0.00006 -0.00023 0.00254 0.00231 1.89292 D19 1.05330 -0.00015 -0.00004 -0.00100 -0.00104 1.05226 D20 -0.97570 0.00001 0.00002 0.00023 0.00024 -0.97546 D21 -3.10777 -0.00013 -0.00003 -0.00208 -0.00210 -3.10988 D22 -3.08137 -0.00012 -0.00027 -0.00339 -0.00366 -3.08503 D23 1.17281 0.00005 -0.00022 -0.00216 -0.00238 1.17044 D24 -0.95926 -0.00009 -0.00026 -0.00446 -0.00472 -0.96398 D25 -0.99096 0.00002 0.00008 -0.00210 -0.00202 -0.99297 D26 -3.01996 0.00018 0.00014 -0.00087 -0.00073 -3.02069 D27 1.13115 0.00004 0.00010 -0.00317 -0.00308 1.12807 D28 0.19916 0.00000 0.00017 -0.00103 -0.00086 0.19831 D29 2.27926 -0.00011 0.00010 -0.00399 -0.00389 2.27537 D30 -1.89064 0.00006 0.00023 -0.00252 -0.00229 -1.89294 D31 -1.05332 0.00015 0.00004 0.00101 0.00105 -1.05227 D32 0.97569 -0.00001 -0.00001 -0.00022 -0.00023 0.97545 D33 3.10776 0.00013 0.00003 0.00208 0.00211 3.10987 D34 3.08135 0.00012 0.00028 0.00340 0.00368 3.08502 D35 -1.17283 -0.00005 0.00022 0.00217 0.00239 -1.17044 D36 0.95924 0.00009 0.00026 0.00447 0.00473 0.96398 D37 0.99093 -0.00002 -0.00008 0.00211 0.00203 0.99296 D38 3.01994 -0.00018 -0.00014 0.00088 0.00074 3.02068 D39 -1.13117 -0.00004 -0.00010 0.00318 0.00309 -1.12808 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.07702 0.00000 0.00006 0.00049 0.00055 2.07757 D42 -2.10442 -0.00005 0.00021 -0.00143 -0.00122 -2.10564 D43 -2.07703 0.00000 -0.00006 -0.00048 -0.00055 -2.07757 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 2.10174 -0.00005 0.00015 -0.00192 -0.00177 2.09997 D46 2.10442 0.00005 -0.00021 0.00143 0.00122 2.10564 D47 -2.10175 0.00005 -0.00015 0.00192 0.00177 -2.09997 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -1.05216 0.00001 0.00005 0.00047 0.00052 -1.05164 D50 0.95668 0.00005 -0.00011 0.00041 0.00030 0.95699 D51 3.11848 0.00002 0.00001 0.00084 0.00085 3.11934 D52 1.07812 0.00000 -0.00015 0.00158 0.00143 1.07954 D53 3.08696 0.00004 -0.00031 0.00152 0.00121 3.08817 D54 -1.03443 0.00001 -0.00019 0.00195 0.00176 -1.03267 D55 3.10855 0.00005 0.00001 0.00273 0.00274 3.11129 D56 -1.16579 0.00009 -0.00015 0.00267 0.00252 -1.16327 D57 0.99600 0.00006 -0.00002 0.00310 0.00307 0.99908 D58 1.05216 -0.00001 -0.00005 -0.00047 -0.00052 1.05164 D59 -0.95668 -0.00005 0.00011 -0.00041 -0.00030 -0.95699 D60 -3.11848 -0.00002 -0.00001 -0.00084 -0.00085 -3.11933 D61 -1.07811 0.00000 0.00015 -0.00158 -0.00143 -1.07954 D62 -3.08695 -0.00004 0.00031 -0.00152 -0.00121 -3.08817 D63 1.03443 -0.00001 0.00019 -0.00195 -0.00176 1.03267 D64 -3.10855 -0.00005 -0.00001 -0.00273 -0.00274 -3.11129 D65 1.16580 -0.00009 0.00015 -0.00267 -0.00252 1.16327 D66 -0.99600 -0.00006 0.00002 -0.00310 -0.00308 -0.99908 D67 -2.12925 0.00009 -0.00015 0.00150 0.00135 -2.12790 D68 2.11669 -0.00007 -0.00006 0.00065 0.00059 2.11728 D69 -0.02667 0.00008 -0.00014 0.00236 0.00222 -0.02445 D70 1.02875 0.00012 0.00001 0.00032 0.00033 1.02908 D71 -1.00850 -0.00004 0.00009 -0.00053 -0.00043 -1.00893 D72 3.13133 0.00011 0.00002 0.00118 0.00120 3.13252 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12471 0.00002 0.00016 -0.00127 -0.00111 -3.12582 D75 3.12472 -0.00002 -0.00016 0.00127 0.00111 3.12582 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.02875 -0.00012 -0.00001 -0.00032 -0.00033 -1.02908 D78 1.00849 0.00004 -0.00009 0.00053 0.00044 1.00893 D79 -3.13133 -0.00011 -0.00002 -0.00118 -0.00119 -3.13253 D80 2.12925 -0.00009 0.00015 -0.00150 -0.00135 2.12790 D81 -2.11669 0.00007 0.00006 -0.00065 -0.00059 -2.11728 D82 0.02667 -0.00008 0.00014 -0.00236 -0.00222 0.02445 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.027652 0.001800 NO RMS Displacement 0.004839 0.001200 NO Predicted change in Energy=-3.137077D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.299554 -0.000019 0.303791 2 6 0 0.433278 0.776887 -0.822919 3 6 0 0.433272 -0.776823 -0.822982 4 1 0 2.183432 -0.000058 1.400315 5 1 0 0.405469 1.184113 -1.838146 6 1 0 0.405469 -1.183966 -1.838243 7 1 0 3.367471 -0.000016 0.052910 8 8 0 1.692243 -1.144766 -0.257303 9 8 0 1.692258 1.144773 -0.257224 10 6 0 -0.696674 0.777324 1.437019 11 6 0 -0.696682 -0.777441 1.436953 12 1 0 0.211895 1.177090 1.898448 13 1 0 -1.543825 1.167963 2.009317 14 1 0 0.211883 -1.177256 1.898345 15 1 0 -1.543837 -1.168120 2.009217 16 6 0 -2.013478 0.669846 -0.665781 17 1 0 -2.818996 1.276148 -1.072145 18 6 0 -0.791749 1.295689 -0.025016 19 1 0 -0.816057 2.389117 -0.048054 20 6 0 -2.013485 -0.669769 -0.665838 21 1 0 -2.819010 -1.276028 -1.072255 22 6 0 -0.791763 -1.295681 -0.025127 23 1 0 -0.816083 -2.389106 -0.048257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314313 0.000000 3 C 2.314315 1.553710 0.000000 4 H 1.102656 2.934187 2.934191 0.000000 5 H 3.094773 1.094208 2.208302 3.879567 0.000000 6 H 3.094769 2.208302 1.094208 3.879568 2.368079 7 H 1.096990 3.159137 3.159136 1.793725 3.708330 8 O 1.412126 2.365938 1.428420 2.073481 3.094920 9 O 1.412125 1.428419 2.365937 2.073482 2.038795 10 C 3.296340 2.526680 2.966439 2.983401 3.479498 11 C 3.296343 2.966440 2.526678 2.983408 3.973500 12 H 2.878687 2.759531 3.357524 2.349632 3.741611 13 H 4.364008 3.476124 3.963965 3.953175 4.313117 14 H 2.878691 3.357524 2.759526 2.349645 4.424354 15 H 4.364011 3.963967 3.476123 3.953183 4.912738 16 C 4.471134 2.454133 2.846779 4.725630 2.736827 17 H 5.451730 3.299797 3.854091 5.724163 3.315480 18 C 3.367957 1.551289 2.536284 3.544324 2.175597 19 H 3.941929 2.181867 3.490632 4.099129 2.479635 20 C 4.471136 2.846777 2.454135 4.725634 3.265352 21 H 5.451733 3.854089 3.299800 5.724170 4.127487 22 C 3.367962 2.536283 1.551289 3.544335 3.296935 23 H 3.941938 3.490632 2.181867 4.099146 4.178969 6 7 8 9 10 6 H 0.000000 7 H 3.708322 0.000000 8 O 2.038797 2.052578 0.000000 9 O 3.094910 2.052575 2.289539 0.000000 10 C 3.973502 4.363175 3.503153 2.951690 0.000000 11 C 3.479498 4.363176 2.951676 3.503167 1.554766 12 H 4.424354 3.840475 3.497100 2.615233 1.094636 13 H 4.912742 5.414105 4.578036 3.950946 1.094435 14 H 3.741606 3.840476 2.615213 3.497114 2.204242 15 H 4.313119 5.414107 3.950933 4.578050 2.197691 16 C 3.265362 5.469904 4.146329 3.758318 2.483403 17 H 4.127498 6.416130 5.184213 4.586150 3.324001 18 C 3.296940 4.357068 3.489985 2.499397 1.554120 19 H 4.178974 4.818720 4.338627 2.807809 2.194896 20 C 2.736836 5.469905 3.758317 4.146331 2.872295 21 H 3.315491 6.416132 4.586150 5.184215 3.875180 22 C 2.175600 4.357071 2.499393 3.489992 2.538555 23 H 2.479637 4.818725 2.807807 4.338634 3.499512 11 12 13 14 15 11 C 0.000000 12 H 2.204242 0.000000 13 H 2.197692 1.759240 0.000000 14 H 1.094635 2.354345 2.931702 0.000000 15 H 1.094435 2.931701 2.336082 1.759241 0.000000 16 C 2.872295 3.432907 2.761312 3.865070 3.279374 17 H 3.875180 4.245060 3.336642 4.901962 4.134643 18 C 2.538555 2.172805 2.172658 3.289689 3.282392 19 H 3.499512 2.512879 2.500727 4.190960 4.173243 20 C 2.483404 3.865071 3.279374 3.432907 2.761312 21 H 3.324001 4.901963 4.134643 4.245060 3.336642 22 C 1.554120 3.289691 3.282392 2.172804 2.172658 23 H 2.194896 4.190961 4.173243 2.512879 2.500727 16 17 18 19 20 16 C 0.000000 17 H 1.087011 0.000000 18 C 1.514887 2.281796 0.000000 19 H 2.184330 2.509826 1.093940 0.000000 20 C 1.339615 2.144883 2.401316 3.342495 0.000000 21 H 2.144883 2.552176 3.438055 4.300476 1.087011 22 C 2.401316 3.438055 2.591370 3.684949 1.514887 23 H 3.342495 4.300476 3.684949 4.778223 2.184330 21 22 23 21 H 0.000000 22 C 2.281796 0.000000 23 H 2.509826 1.093940 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 2.293004 -0.000002 0.307610 2 6 0 0.429420 0.776860 -0.823579 3 6 0 0.429419 -0.776850 -0.823590 4 1 0 2.174264 -0.000004 1.403854 5 1 0 0.404034 1.184052 -1.838883 6 1 0 0.404042 -1.184027 -1.838900 7 1 0 3.361517 -0.000004 0.059279 8 8 0 1.687037 -1.144770 -0.254894 9 8 0 1.687045 1.144769 -0.254893 10 6 0 -0.705924 0.777371 1.433655 11 6 0 -0.705927 -0.777395 1.433641 12 1 0 0.201540 1.177155 1.897238 13 1 0 -1.554440 1.168026 2.003915 14 1 0 0.201536 -1.177191 1.897216 15 1 0 -1.554444 -1.168056 2.003895 16 6 0 -2.017704 0.669816 -0.672279 17 1 0 -2.822251 1.276102 -1.080586 18 6 0 -0.797510 1.295686 -0.028620 19 1 0 -0.821766 2.389112 -0.051753 20 6 0 -2.017707 -0.669798 -0.672291 21 1 0 -2.822257 -1.276073 -1.080609 22 6 0 -0.797515 -1.295684 -0.028644 23 1 0 -0.821777 -2.389110 -0.051795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116189 1.1797065 1.0812222 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7341525763 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\Exo\exo_pdt_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000005 0.001527 -0.000001 Ang= 0.17 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=164758057. 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) = -500.584876138 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053458 -0.000000372 0.000599633 2 6 0.000171770 0.000357305 0.000058702 3 6 0.000171840 -0.000357438 0.000058998 4 1 -0.000147907 0.000000108 0.000008843 5 1 -0.000000375 0.000110062 -0.000044269 6 1 -0.000000481 -0.000110179 -0.000044153 7 1 -0.000117692 -0.000000081 -0.000266722 8 8 -0.000254484 -0.000254897 -0.000147889 9 8 -0.000254822 0.000255394 -0.000147457 10 6 0.000081475 -0.000175294 -0.000142927 11 6 0.000081368 0.000175334 -0.000143132 12 1 0.000135947 0.000009870 0.000080005 13 1 -0.000028243 0.000072390 0.000014762 14 1 0.000135937 -0.000009914 0.000080128 15 1 -0.000028221 -0.000072465 0.000014795 16 6 0.000076273 -0.000007973 0.000005497 17 1 0.000061212 -0.000054522 0.000022200 18 6 -0.000165267 -0.000129629 -0.000055805 19 1 0.000028000 0.000069397 0.000038423 20 6 0.000076250 0.000008057 0.000005461 21 1 0.000061216 0.000054518 0.000022169 22 6 -0.000165297 0.000129738 -0.000055641 23 1 0.000028045 -0.000069409 0.000038377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599633 RMS 0.000144235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329578 RMS 0.000089306 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= -2.58D-05 DEPred=-3.14D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6550D-02 Trust test= 8.24D-01 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01282 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04523 0.04929 0.04931 Eigenvalues --- 0.05187 0.05198 0.05732 0.06550 0.06889 Eigenvalues --- 0.07449 0.07644 0.07762 0.07814 0.08133 Eigenvalues --- 0.08173 0.08871 0.09504 0.10262 0.10291 Eigenvalues --- 0.11818 0.11997 0.12224 0.14574 0.15987 Eigenvalues --- 0.16330 0.19028 0.21037 0.23986 0.24198 Eigenvalues --- 0.25494 0.25788 0.27743 0.27808 0.28343 Eigenvalues --- 0.30261 0.32559 0.32905 0.32939 0.32945 Eigenvalues --- 0.33054 0.33148 0.33158 0.33287 0.33478 Eigenvalues --- 0.33874 0.35275 0.36092 0.36216 0.36237 Eigenvalues --- 0.38316 0.39348 0.51069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83356264D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84468 0.16803 -0.01271 Iteration 1 RMS(Cart)= 0.00206590 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 R2 2.07301 -0.00005 -0.00037 0.00035 -0.00001 2.07300 R3 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R4 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R5 2.93609 0.00033 -0.00044 0.00217 0.00174 2.93782 R6 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R7 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R8 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R9 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R10 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R11 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R12 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R13 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R14 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R15 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R16 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R17 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R18 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R19 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R20 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R21 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R22 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R23 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R24 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R25 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 A1 1.90704 0.00022 0.00018 0.00150 0.00168 1.90873 A2 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92852 A3 1.92817 -0.00003 0.00000 0.00036 0.00035 1.92852 A4 1.90477 -0.00016 -0.00035 -0.00085 -0.00119 1.90358 A5 1.90477 -0.00016 -0.00035 -0.00084 -0.00119 1.90358 A6 1.89060 0.00017 0.00051 -0.00057 -0.00006 1.89053 A7 1.95210 0.00000 0.00013 0.00083 0.00097 1.95306 A8 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A9 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A10 1.86920 0.00005 0.00034 -0.00003 0.00031 1.86951 A11 1.90995 0.00006 0.00012 0.00025 0.00038 1.91032 A12 1.98907 -0.00018 -0.00093 -0.00029 -0.00122 1.98785 A13 1.95210 0.00000 0.00013 0.00084 0.00097 1.95306 A14 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A15 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A16 1.86920 0.00005 0.00034 -0.00003 0.00031 1.86951 A17 1.90995 0.00006 0.00012 0.00025 0.00037 1.91033 A18 1.98906 -0.00018 -0.00093 -0.00029 -0.00121 1.98785 A19 1.90455 -0.00019 -0.00059 0.00034 -0.00025 1.90430 A20 1.90455 -0.00019 -0.00059 0.00034 -0.00025 1.90430 A21 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A22 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A23 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A24 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A25 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A26 1.90237 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A27 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A28 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A29 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A30 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A31 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A32 1.90237 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A33 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A34 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A35 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A36 1.90077 -0.00012 -0.00023 -0.00088 -0.00111 1.89966 A37 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85622 A38 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A39 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A40 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A41 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A42 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A43 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A44 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A45 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89966 A46 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85622 A47 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A48 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A49 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A50 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 D1 1.78299 -0.00003 -0.00015 -0.00156 -0.00171 1.78128 D2 -2.40308 0.00011 -0.00014 -0.00003 -0.00017 -2.40325 D3 -0.33116 -0.00008 -0.00046 -0.00185 -0.00232 -0.33347 D4 -1.78298 0.00003 0.00015 0.00155 0.00170 -1.78128 D5 2.40308 -0.00012 0.00014 0.00002 0.00017 2.40325 D6 0.33117 0.00008 0.00047 0.00185 0.00231 0.33348 D7 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D8 2.02048 0.00011 0.00061 0.00014 0.00075 2.02123 D9 -2.12071 -0.00006 -0.00030 -0.00064 -0.00094 -2.12164 D10 -2.02046 -0.00011 -0.00061 -0.00015 -0.00076 -2.02122 D11 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D12 2.14201 -0.00017 -0.00091 -0.00078 -0.00169 2.14032 D13 2.12072 0.00006 0.00030 0.00063 0.00093 2.12165 D14 -2.14200 0.00017 0.00091 0.00077 0.00168 -2.14031 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.19833 -0.00003 -0.00022 -0.00113 -0.00135 -0.19967 D17 -2.27539 -0.00010 -0.00065 -0.00188 -0.00253 -2.27792 D18 1.89292 -0.00010 -0.00046 -0.00200 -0.00246 1.89046 D19 1.05226 0.00005 0.00014 0.00058 0.00072 1.05298 D20 -0.97546 0.00003 -0.00003 0.00029 0.00026 -0.97520 D21 -3.10988 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D22 -3.08503 0.00008 0.00044 0.00156 0.00200 -3.08303 D23 1.17044 0.00006 0.00027 0.00127 0.00154 1.17197 D24 -0.96398 0.00000 0.00061 0.00015 0.00076 -0.96322 D25 -0.99297 0.00006 0.00035 0.00151 0.00186 -0.99111 D26 -3.02069 0.00005 0.00018 0.00122 0.00140 -3.01929 D27 1.12807 -0.00001 0.00052 0.00010 0.00062 1.12870 D28 0.19831 0.00003 0.00021 0.00114 0.00136 0.19966 D29 2.27537 0.00010 0.00065 0.00189 0.00254 2.27791 D30 -1.89294 0.00010 0.00046 0.00201 0.00247 -1.89047 D31 -1.05227 -0.00005 -0.00014 -0.00058 -0.00072 -1.05299 D32 0.97545 -0.00003 0.00003 -0.00029 -0.00026 0.97519 D33 3.10987 0.00003 -0.00031 0.00083 0.00052 3.11039 D34 3.08502 -0.00008 -0.00044 -0.00155 -0.00200 3.08303 D35 -1.17044 -0.00006 -0.00027 -0.00126 -0.00154 -1.17198 D36 0.96398 0.00000 -0.00062 -0.00014 -0.00076 0.96322 D37 0.99296 -0.00006 -0.00035 -0.00151 -0.00186 0.99110 D38 3.02068 -0.00005 -0.00018 -0.00122 -0.00140 3.01929 D39 -1.12808 0.00001 -0.00052 -0.00010 -0.00062 -1.12870 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.07757 -0.00001 -0.00006 0.00005 -0.00001 2.07756 D42 -2.10564 -0.00004 0.00029 -0.00040 -0.00011 -2.10575 D43 -2.07757 0.00001 0.00006 -0.00005 0.00001 -2.07756 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 2.09997 -0.00004 0.00034 -0.00045 -0.00011 2.09987 D46 2.10564 0.00004 -0.00029 0.00040 0.00011 2.10575 D47 -2.09997 0.00004 -0.00034 0.00045 0.00011 -2.09987 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -1.05164 -0.00008 -0.00006 -0.00088 -0.00094 -1.05258 D50 0.95699 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D51 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D52 1.07954 -0.00006 -0.00029 -0.00087 -0.00116 1.07839 D53 3.08817 -0.00005 -0.00033 -0.00054 -0.00087 3.08730 D54 -1.03267 0.00002 -0.00036 0.00028 -0.00008 -1.03274 D55 3.11129 -0.00006 -0.00042 -0.00084 -0.00126 3.11003 D56 -1.16327 -0.00006 -0.00046 -0.00051 -0.00097 -1.16424 D57 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99890 D58 1.05164 0.00008 0.00006 0.00088 0.00094 1.05258 D59 -0.95699 0.00008 0.00010 0.00055 0.00065 -0.95634 D60 -3.11933 0.00000 0.00013 -0.00027 -0.00015 -3.11948 D61 -1.07954 0.00006 0.00029 0.00086 0.00116 -1.07838 D62 -3.08817 0.00005 0.00033 0.00053 0.00087 -3.08730 D63 1.03267 -0.00002 0.00036 -0.00029 0.00007 1.03275 D64 -3.11129 0.00006 0.00042 0.00084 0.00126 -3.11003 D65 1.16327 0.00006 0.00046 0.00051 0.00097 1.16424 D66 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D67 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12767 D68 2.11728 0.00006 -0.00012 0.00109 0.00097 2.11824 D69 -0.02445 0.00001 -0.00041 0.00108 0.00067 -0.02378 D70 1.02908 -0.00001 -0.00005 0.00000 -0.00005 1.02903 D71 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D72 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13291 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12582 0.00003 0.00025 -0.00054 -0.00029 -3.12611 D75 3.12582 -0.00003 -0.00025 0.00054 0.00029 3.12611 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.02908 0.00000 0.00005 0.00000 0.00005 -1.02903 D78 1.00893 -0.00009 -0.00011 -0.00057 -0.00069 1.00824 D79 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D80 2.12790 0.00003 0.00028 -0.00051 -0.00023 2.12767 D81 -2.11728 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D82 0.02445 -0.00001 0.00041 -0.00108 -0.00067 0.02378 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012604 0.001800 NO RMS Displacement 0.002067 0.001200 NO Predicted change in Energy=-3.894605D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.296204 -0.000020 0.306698 2 6 0 0.432906 0.777346 -0.824047 3 6 0 0.432900 -0.777282 -0.824110 4 1 0 2.176762 -0.000062 1.402957 5 1 0 0.405780 1.185615 -1.839046 6 1 0 0.405776 -1.185466 -1.839144 7 1 0 3.364448 -0.000016 0.057246 8 8 0 1.690843 -1.144925 -0.256753 9 8 0 1.690856 1.144932 -0.256667 10 6 0 -0.694311 0.777247 1.435960 11 6 0 -0.694319 -0.777363 1.435894 12 1 0 0.215317 1.176759 1.896075 13 1 0 -1.540473 1.168315 2.009596 14 1 0 0.215305 -1.176923 1.895975 15 1 0 -1.540485 -1.168471 2.009496 16 6 0 -2.013858 0.669799 -0.665578 17 1 0 -2.819582 1.275812 -1.071618 18 6 0 -0.791910 1.295718 -0.025811 19 1 0 -0.816083 2.389291 -0.048307 20 6 0 -2.013865 -0.669723 -0.665635 21 1 0 -2.819594 -1.275694 -1.071726 22 6 0 -0.791923 -1.295709 -0.025921 23 1 0 -0.816107 -2.389280 -0.048509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314036 0.000000 3 C 2.314037 1.554628 0.000000 4 H 1.102747 2.933418 2.933421 0.000000 5 H 3.095748 1.094369 2.209930 3.879793 0.000000 6 H 3.095745 2.209930 1.094369 3.879793 2.371081 7 H 1.096983 3.158308 3.158308 1.794864 3.708823 8 O 1.412355 2.366296 1.428103 2.073998 3.096200 9 O 1.412354 1.428103 2.366295 2.073998 2.038872 10 C 3.289765 2.525519 2.965650 2.974619 3.478883 11 C 3.289768 2.965651 2.525518 2.974623 3.973503 12 H 2.870718 2.757887 3.356341 2.339944 3.739985 13 H 4.357173 3.475142 3.963513 3.943469 4.312800 14 H 2.870722 3.356343 2.757884 2.339953 4.423601 15 H 4.357176 3.963514 3.475141 3.943475 4.913343 16 C 4.468850 2.454248 2.847069 4.721107 2.738201 17 H 5.449658 3.299763 3.854230 5.719688 3.316631 18 C 3.365405 1.551149 2.536685 3.540260 2.175869 19 H 3.939692 2.181768 3.491277 4.095400 2.479624 20 C 4.468851 2.847067 2.454249 4.721109 3.267086 21 H 5.449660 3.854229 3.299765 5.719692 4.129148 22 C 3.365409 2.536684 1.551149 3.540267 3.298315 23 H 3.939698 3.491277 2.181769 4.095410 4.180778 6 7 8 9 10 6 H 0.000000 7 H 3.708818 0.000000 8 O 2.038873 2.051918 0.000000 9 O 3.096195 2.051916 2.289858 0.000000 10 C 3.973504 4.356434 3.499854 2.947744 0.000000 11 C 3.478883 4.356435 2.947736 3.499863 1.554610 12 H 4.423601 3.831856 3.493145 2.610082 1.094869 13 H 4.913345 5.406932 4.574802 3.946895 1.094524 14 H 3.739982 3.831858 2.610071 3.493155 2.204041 15 H 4.312801 5.406934 3.946887 4.574811 2.197902 16 C 3.267093 5.467843 4.145500 3.757375 2.483789 17 H 4.129155 6.414382 5.183426 4.585338 3.324649 18 C 3.298318 4.354440 3.489146 2.498031 1.554063 19 H 4.180781 4.816303 4.338066 2.806526 2.194667 20 C 2.738206 5.467844 3.757374 4.145502 2.872568 21 H 3.316637 6.414384 4.585338 5.183427 3.875550 22 C 2.175870 4.354442 2.498029 3.489150 2.538458 23 H 2.479624 4.816307 2.806525 4.338070 3.499340 11 12 13 14 15 11 C 0.000000 12 H 2.204041 0.000000 13 H 2.197902 1.759476 0.000000 14 H 1.094869 2.353682 2.931861 0.000000 15 H 1.094524 2.931861 2.336786 1.759476 0.000000 16 C 2.872568 3.433409 2.762094 3.865372 3.280143 17 H 3.875550 4.245895 3.337896 4.902352 4.135683 18 C 2.538458 2.173087 2.172431 3.289635 3.282539 19 H 3.499340 2.512895 2.500097 4.190690 4.173366 20 C 2.483790 3.865373 3.280144 3.433408 2.762094 21 H 3.324649 4.902352 4.135683 4.245895 3.337896 22 C 1.554063 3.289635 3.282540 2.173086 2.172432 23 H 2.194667 4.190690 4.173366 2.512895 2.500097 16 17 18 19 20 16 C 0.000000 17 H 1.086881 0.000000 18 C 1.514672 2.281569 0.000000 19 H 2.184569 2.510181 1.094072 0.000000 20 C 1.339522 2.144554 2.401147 3.342655 0.000000 21 H 2.144554 2.551506 3.437674 4.300414 1.086881 22 C 2.401147 3.437674 2.591427 3.685147 1.514672 23 H 3.342655 4.300414 3.685147 4.778572 2.184569 21 22 23 21 H 0.000000 22 C 2.281569 0.000000 23 H 2.510181 1.094072 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 2.290292 -0.000001 0.307771 2 6 0 0.428307 0.777317 -0.825168 3 6 0 0.428306 -0.777311 -0.825174 4 1 0 2.169576 -0.000002 1.403890 5 1 0 0.402359 1.185548 -1.840213 6 1 0 0.402363 -1.185533 -1.840223 7 1 0 3.358825 -0.000002 0.059561 8 8 0 1.685590 -1.144929 -0.256341 9 8 0 1.685595 1.144929 -0.256340 10 6 0 -0.701536 0.777298 1.433527 11 6 0 -0.701539 -0.777313 1.433519 12 1 0 0.207554 1.176830 1.894685 13 1 0 -1.548366 1.168384 2.006165 14 1 0 0.207551 -1.176852 1.894672 15 1 0 -1.548370 -1.168402 2.006152 16 6 0 -2.018640 0.669767 -0.669539 17 1 0 -2.823893 1.275762 -1.076538 18 6 0 -0.797439 1.295714 -0.028376 19 1 0 -0.821589 2.389286 -0.050940 20 6 0 -2.018642 -0.669755 -0.669546 21 1 0 -2.823896 -1.275744 -1.076552 22 6 0 -0.797442 -1.295713 -0.028390 23 1 0 -0.821596 -2.389285 -0.050965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115077 1.1809848 1.0821734 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8649486952 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\Exo\exo_pdt_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000589 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879984 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225275 -0.000000229 0.000206503 2 6 0.000053514 0.000088778 -0.000019091 3 6 0.000053535 -0.000088839 -0.000018958 4 1 -0.000059391 0.000000058 -0.000115442 5 1 0.000019498 -0.000013566 0.000027509 6 1 0.000019450 0.000013488 0.000027558 7 1 -0.000093574 -0.000000051 -0.000026240 8 8 -0.000072613 -0.000089059 -0.000084059 9 8 -0.000072808 0.000089374 -0.000083839 10 6 -0.000002690 -0.000059603 0.000021968 11 6 -0.000002740 0.000059607 0.000021824 12 1 -0.000042930 0.000008700 -0.000009816 13 1 0.000010231 0.000010792 0.000020236 14 1 -0.000042922 -0.000008713 -0.000009755 15 1 0.000010240 -0.000010818 0.000020256 16 6 0.000069672 0.000046336 0.000038267 17 1 0.000000651 0.000008600 -0.000004480 18 6 -0.000071575 -0.000032908 -0.000026982 19 1 0.000000223 -0.000013139 0.000003837 20 6 0.000069640 -0.000046306 0.000038255 21 1 0.000000659 -0.000008605 -0.000004491 22 6 -0.000071576 0.000032972 -0.000026867 23 1 0.000000231 0.000013133 0.000003809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225275 RMS 0.000057719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109115 RMS 0.000024738 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= -3.85D-06 DEPred=-3.89D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2865D-02 Trust test= 9.88D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01259 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03613 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05184 0.05195 0.05829 0.06551 0.06911 Eigenvalues --- 0.07442 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08774 0.08867 0.09291 0.10261 0.10338 Eigenvalues --- 0.11814 0.11993 0.12223 0.14568 0.15988 Eigenvalues --- 0.16321 0.19028 0.20660 0.23361 0.24195 Eigenvalues --- 0.25475 0.25787 0.27741 0.27808 0.28799 Eigenvalues --- 0.29799 0.32400 0.32905 0.32935 0.32939 Eigenvalues --- 0.33153 0.33158 0.33287 0.33356 0.33842 Eigenvalues --- 0.34719 0.35315 0.36089 0.36216 0.36700 Eigenvalues --- 0.37066 0.39344 0.51072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.99817942D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01567 -0.01578 -0.00771 0.00782 Iteration 1 RMS(Cart)= 0.00021610 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R2 2.07300 -0.00008 -0.00003 -0.00022 -0.00026 2.07274 R3 2.66896 0.00009 0.00013 0.00019 0.00031 2.66928 R4 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R5 2.93782 0.00007 -0.00001 0.00035 0.00034 2.93816 R6 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R7 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R10 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R11 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93760 R13 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R14 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R15 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R16 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R17 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R18 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R19 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R20 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R21 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R22 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R23 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R24 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R25 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 A1 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 A2 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A3 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A4 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A5 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A6 1.89053 0.00000 -0.00004 0.00003 -0.00001 1.89052 A7 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A8 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A9 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A10 1.86951 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A11 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A12 1.98785 0.00001 0.00001 0.00011 0.00011 1.98796 A13 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A14 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A15 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A16 1.86951 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A17 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A18 1.98785 0.00001 0.00001 0.00011 0.00012 1.98796 A19 1.90430 -0.00002 0.00001 -0.00014 -0.00013 1.90417 A20 1.90430 -0.00002 0.00001 -0.00014 -0.00013 1.90417 A21 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A22 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A23 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A24 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A25 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A26 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A27 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A28 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A29 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A30 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A31 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A32 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A33 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A34 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A35 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A36 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89989 A37 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A38 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A39 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A40 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A41 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A42 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A43 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A44 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A45 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89989 A46 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A47 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A48 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A49 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A50 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 D1 1.78128 -0.00004 -0.00004 -0.00081 -0.00086 1.78042 D2 -2.40325 0.00002 0.00021 -0.00039 -0.00018 -2.40343 D3 -0.33347 0.00000 0.00006 -0.00049 -0.00043 -0.33391 D4 -1.78128 0.00004 0.00004 0.00081 0.00085 -1.78042 D5 2.40325 -0.00002 -0.00021 0.00039 0.00018 2.40343 D6 0.33348 0.00000 -0.00006 0.00049 0.00043 0.33391 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02123 -0.00001 -0.00007 -0.00011 -0.00018 2.02105 D9 -2.12164 0.00000 -0.00006 -0.00002 -0.00008 -2.12172 D10 -2.02122 0.00001 0.00007 0.00010 0.00017 -2.02104 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.14032 0.00001 0.00001 0.00009 0.00010 2.14042 D13 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D14 -2.14031 -0.00001 -0.00001 -0.00009 -0.00010 -2.14042 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.19967 0.00000 0.00003 -0.00028 -0.00025 -0.19993 D17 -2.27792 0.00000 -0.00001 -0.00019 -0.00020 -2.27812 D18 1.89046 -0.00001 0.00003 -0.00033 -0.00030 1.89016 D19 1.05298 -0.00001 0.00002 -0.00008 -0.00006 1.05293 D20 -0.97520 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D21 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D22 -3.08303 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D23 1.17197 -0.00001 0.00009 -0.00019 -0.00010 1.17187 D24 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D25 -0.99111 -0.00002 0.00001 -0.00012 -0.00011 -0.99122 D26 -3.01929 -0.00002 -0.00002 -0.00015 -0.00016 -3.01945 D27 1.12870 -0.00001 -0.00002 -0.00008 -0.00010 1.12860 D28 0.19966 0.00000 -0.00003 0.00029 0.00026 0.19992 D29 2.27791 0.00000 0.00001 0.00019 0.00021 2.27812 D30 -1.89047 0.00001 -0.00003 0.00033 0.00031 -1.89016 D31 -1.05299 0.00001 -0.00002 0.00008 0.00006 -1.05293 D32 0.97519 0.00000 0.00000 0.00011 0.00011 0.97531 D33 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D34 3.08303 0.00001 -0.00011 0.00016 0.00005 3.08308 D35 -1.17198 0.00001 -0.00009 0.00019 0.00011 -1.17187 D36 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D37 0.99110 0.00002 -0.00001 0.00012 0.00011 0.99122 D38 3.01929 0.00002 0.00002 0.00015 0.00017 3.01945 D39 -1.12870 0.00001 0.00002 0.00009 0.00010 -1.12860 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.07756 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D42 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10575 D43 -2.07756 0.00001 0.00002 0.00014 0.00016 -2.07741 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 2.09987 0.00001 -0.00004 0.00021 0.00016 2.10003 D46 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10575 D47 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -1.05258 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D50 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D51 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D52 1.07839 0.00001 0.00003 0.00007 0.00010 1.07848 D53 3.08730 0.00001 0.00008 0.00005 0.00012 3.08742 D54 -1.03274 0.00000 0.00005 0.00000 0.00005 -1.03269 D55 3.11003 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D56 -1.16424 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D57 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D58 1.05258 0.00001 0.00003 -0.00002 0.00001 1.05258 D59 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D60 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D61 -1.07838 -0.00001 -0.00003 -0.00007 -0.00010 -1.07848 D62 -3.08730 -0.00001 -0.00008 -0.00005 -0.00012 -3.08742 D63 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D64 -3.11003 0.00001 0.00002 0.00014 0.00016 -3.10987 D65 1.16424 0.00000 -0.00003 0.00016 0.00013 1.16438 D66 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D67 -2.12767 0.00002 0.00005 0.00027 0.00032 -2.12735 D68 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D69 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D70 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D71 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D72 3.13291 0.00000 0.00000 0.00010 0.00011 3.13302 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D75 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D78 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D79 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D80 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D81 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D82 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001352 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-2.336928D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1027 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.097 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.4124 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4124 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.5546 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0944 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4281 -DE/DX = 0.0 ! ! R8 R(2,18) 1.5511 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0944 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4281 -DE/DX = 0.0 ! ! R11 R(3,22) 1.5511 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5546 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0949 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0945 -DE/DX = 0.0 ! ! R15 R(10,18) 1.5541 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0949 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0945 -DE/DX = 0.0 ! ! R18 R(11,22) 1.5541 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0869 -DE/DX = 0.0 ! ! R20 R(16,18) 1.5147 -DE/DX = -0.0001 ! ! R21 R(16,20) 1.3395 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0941 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0869 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5147 -DE/DX = -0.0001 ! ! R25 R(22,23) 1.0941 -DE/DX = 0.0 ! ! A1 A(4,1,7) 109.3621 -DE/DX = 0.0001 ! ! A2 A(4,1,8) 110.496 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.4961 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.067 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.0669 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.3195 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.9023 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.9167 -DE/DX = 0.0 ! ! A9 A(3,2,18) 109.5241 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.1151 -DE/DX = 0.0 ! ! A11 A(5,2,18) 109.4535 -DE/DX = 0.0 ! ! A12 A(9,2,18) 113.8954 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.9023 -DE/DX = 0.0 ! ! A14 A(2,3,8) 104.9167 -DE/DX = 0.0 ! ! A15 A(2,3,22) 109.5241 -DE/DX = 0.0 ! ! A16 A(6,3,8) 107.1151 -DE/DX = 0.0 ! ! A17 A(6,3,22) 109.4536 -DE/DX = 0.0 ! ! A18 A(8,3,22) 113.8953 -DE/DX = 0.0 ! ! A19 A(1,8,3) 109.1083 -DE/DX = 0.0 ! ! A20 A(1,9,2) 109.1083 -DE/DX = 0.0 ! ! A21 A(11,10,12) 111.4025 -DE/DX = 0.0 ! ! A22 A(11,10,13) 110.9353 -DE/DX = 0.0 ! ! A23 A(11,10,18) 109.4864 -DE/DX = 0.0 ! ! A24 A(12,10,13) 106.9575 -DE/DX = 0.0 ! ! A25 A(12,10,18) 109.0098 -DE/DX = 0.0 ! ! A26 A(13,10,18) 108.9788 -DE/DX = 0.0 ! ! A27 A(10,11,14) 111.4025 -DE/DX = 0.0 ! ! A28 A(10,11,15) 110.9353 -DE/DX = 0.0 ! ! A29 A(10,11,22) 109.4864 -DE/DX = 0.0 ! ! A30 A(14,11,15) 106.9576 -DE/DX = 0.0 ! ! A31 A(14,11,22) 109.0098 -DE/DX = 0.0 ! ! A32 A(15,11,22) 108.9788 -DE/DX = 0.0 ! ! A33 A(17,16,18) 121.6975 -DE/DX = 0.0 ! ! A34 A(17,16,20) 123.8866 -DE/DX = 0.0 ! ! A35 A(18,16,20) 114.4097 -DE/DX = 0.0 ! ! A36 A(2,18,10) 108.8424 -DE/DX = 0.0 ! ! A37 A(2,18,16) 106.3533 -DE/DX = 0.0 ! ! A38 A(2,18,19) 109.9316 -DE/DX = 0.0 ! ! A39 A(10,18,16) 108.065 -DE/DX = 0.0 ! ! A40 A(10,18,19) 110.7443 -DE/DX = 0.0 ! ! A41 A(16,18,19) 112.7394 -DE/DX = 0.0 ! ! A42 A(16,20,21) 123.8866 -DE/DX = 0.0 ! ! A43 A(16,20,22) 114.4097 -DE/DX = 0.0 ! ! A44 A(21,20,22) 121.6975 -DE/DX = 0.0 ! ! A45 A(3,22,11) 108.8423 -DE/DX = 0.0 ! ! A46 A(3,22,20) 106.3534 -DE/DX = 0.0 ! ! A47 A(3,22,23) 109.9316 -DE/DX = 0.0 ! ! A48 A(11,22,20) 108.065 -DE/DX = 0.0 ! ! A49 A(11,22,23) 110.7443 -DE/DX = 0.0 ! ! A50 A(20,22,23) 112.7394 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 102.0599 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.6958 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -19.1067 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -102.0595 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.6961 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 19.1069 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0003 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 115.8078 -DE/DX = 0.0 ! ! D9 D(5,2,3,22) -121.5612 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -115.8072 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0004 -DE/DX = 0.0 ! ! D12 D(9,2,3,22) 122.6314 -DE/DX = 0.0 ! ! D13 D(18,2,3,6) 121.5616 -DE/DX = 0.0 ! ! D14 D(18,2,3,8) -122.6308 -DE/DX = 0.0 ! ! D15 D(18,2,3,22) 0.0002 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -11.4405 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -130.5153 -DE/DX = 0.0 ! ! D18 D(18,2,9,1) 108.3154 -DE/DX = 0.0 ! ! D19 D(3,2,18,10) 60.3315 -DE/DX = 0.0 ! ! D20 D(3,2,18,16) -55.8747 -DE/DX = 0.0 ! ! D21 D(3,2,18,19) -178.2124 -DE/DX = 0.0 ! ! D22 D(5,2,18,10) -176.6446 -DE/DX = 0.0 ! ! D23 D(5,2,18,16) 67.1492 -DE/DX = 0.0 ! ! D24 D(5,2,18,19) -55.1885 -DE/DX = 0.0 ! ! D25 D(9,2,18,10) -56.7864 -DE/DX = 0.0 ! ! D26 D(9,2,18,16) -172.9926 -DE/DX = 0.0 ! ! D27 D(9,2,18,19) 64.6697 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 11.4399 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 130.5147 -DE/DX = 0.0 ! ! D30 D(22,3,8,1) -108.3159 -DE/DX = 0.0 ! ! D31 D(2,3,22,11) -60.3317 -DE/DX = 0.0 ! ! D32 D(2,3,22,20) 55.8745 -DE/DX = 0.0 ! ! D33 D(2,3,22,23) 178.2122 -DE/DX = 0.0 ! ! D34 D(6,3,22,11) 176.6443 -DE/DX = 0.0 ! ! D35 D(6,3,22,20) -67.1495 -DE/DX = 0.0 ! ! D36 D(6,3,22,23) 55.1883 -DE/DX = 0.0 ! ! D37 D(8,3,22,11) 56.7861 -DE/DX = 0.0 ! ! D38 D(8,3,22,20) 172.9923 -DE/DX = 0.0 ! ! D39 D(8,3,22,23) -64.6699 -DE/DX = 0.0 ! ! D40 D(12,10,11,14) 0.0 -DE/DX = 0.0 ! ! D41 D(12,10,11,15) 119.0357 -DE/DX = 0.0 ! ! D42 D(12,10,11,22) -120.6507 -DE/DX = 0.0 ! ! D43 D(13,10,11,14) -119.0357 -DE/DX = 0.0 ! ! D44 D(13,10,11,15) 0.0 -DE/DX = 0.0 ! ! D45 D(13,10,11,22) 120.3137 -DE/DX = 0.0 ! ! D46 D(18,10,11,14) 120.6507 -DE/DX = 0.0 ! ! D47 D(18,10,11,15) -120.3136 -DE/DX = 0.0 ! ! D48 D(18,10,11,22) 0.0 -DE/DX = 0.0 ! ! D49 D(11,10,18,2) -60.3081 -DE/DX = 0.0 ! ! D50 D(11,10,18,16) 54.7942 -DE/DX = 0.0 ! ! D51 D(11,10,18,19) 178.733 -DE/DX = 0.0 ! ! D52 D(12,10,18,2) 61.7869 -DE/DX = 0.0 ! ! D53 D(12,10,18,16) 176.8892 -DE/DX = 0.0 ! ! D54 D(12,10,18,19) -59.1719 -DE/DX = 0.0 ! ! D55 D(13,10,18,2) 178.1914 -DE/DX = 0.0 ! ! D56 D(13,10,18,16) -66.7063 -DE/DX = 0.0 ! ! D57 D(13,10,18,19) 57.2326 -DE/DX = 0.0 ! ! D58 D(10,11,22,3) 60.3082 -DE/DX = 0.0 ! ! D59 D(10,11,22,20) -54.7942 -DE/DX = 0.0 ! ! D60 D(10,11,22,23) -178.733 -DE/DX = 0.0 ! ! D61 D(14,11,22,3) -61.7869 -DE/DX = 0.0 ! ! D62 D(14,11,22,20) -176.8892 -DE/DX = 0.0 ! ! D63 D(14,11,22,23) 59.1719 -DE/DX = 0.0 ! ! D64 D(15,11,22,3) -178.1914 -DE/DX = 0.0 ! ! D65 D(15,11,22,20) 66.7063 -DE/DX = 0.0 ! ! D66 D(15,11,22,23) -57.2326 -DE/DX = 0.0 ! ! D67 D(17,16,18,2) -121.9063 -DE/DX = 0.0 ! ! D68 D(17,16,18,10) 121.3665 -DE/DX = 0.0 ! ! D69 D(17,16,18,19) -1.3626 -DE/DX = 0.0 ! ! D70 D(20,16,18,2) 58.9591 -DE/DX = 0.0 ! ! D71 D(20,16,18,10) -57.7681 -DE/DX = 0.0 ! ! D72 D(20,16,18,19) 179.5028 -DE/DX = 0.0 ! ! D73 D(17,16,20,21) 0.0 -DE/DX = 0.0 ! ! D74 D(17,16,20,22) -179.113 -DE/DX = 0.0 ! ! D75 D(18,16,20,21) 179.113 -DE/DX = 0.0 ! ! D76 D(18,16,20,22) 0.0 -DE/DX = 0.0 ! ! D77 D(16,20,22,3) -58.9591 -DE/DX = 0.0 ! ! D78 D(16,20,22,11) 57.7681 -DE/DX = 0.0 ! ! D79 D(16,20,22,23) -179.5028 -DE/DX = 0.0 ! ! D80 D(21,20,22,3) 121.9063 -DE/DX = 0.0 ! ! D81 D(21,20,22,11) -121.3665 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) 1.3626 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.296204 -0.000020 0.306698 2 6 0 0.432906 0.777346 -0.824047 3 6 0 0.432900 -0.777282 -0.824110 4 1 0 2.176762 -0.000062 1.402957 5 1 0 0.405780 1.185615 -1.839046 6 1 0 0.405776 -1.185466 -1.839144 7 1 0 3.364448 -0.000016 0.057246 8 8 0 1.690843 -1.144925 -0.256753 9 8 0 1.690856 1.144932 -0.256667 10 6 0 -0.694311 0.777247 1.435960 11 6 0 -0.694319 -0.777363 1.435894 12 1 0 0.215317 1.176759 1.896075 13 1 0 -1.540473 1.168315 2.009596 14 1 0 0.215305 -1.176923 1.895975 15 1 0 -1.540485 -1.168471 2.009496 16 6 0 -2.013858 0.669799 -0.665578 17 1 0 -2.819582 1.275812 -1.071618 18 6 0 -0.791910 1.295718 -0.025811 19 1 0 -0.816083 2.389291 -0.048307 20 6 0 -2.013865 -0.669723 -0.665635 21 1 0 -2.819594 -1.275694 -1.071726 22 6 0 -0.791923 -1.295709 -0.025921 23 1 0 -0.816107 -2.389280 -0.048509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314036 0.000000 3 C 2.314037 1.554628 0.000000 4 H 1.102747 2.933418 2.933421 0.000000 5 H 3.095748 1.094369 2.209930 3.879793 0.000000 6 H 3.095745 2.209930 1.094369 3.879793 2.371081 7 H 1.096983 3.158308 3.158308 1.794864 3.708823 8 O 1.412355 2.366296 1.428103 2.073998 3.096200 9 O 1.412354 1.428103 2.366295 2.073998 2.038872 10 C 3.289765 2.525519 2.965650 2.974619 3.478883 11 C 3.289768 2.965651 2.525518 2.974623 3.973503 12 H 2.870718 2.757887 3.356341 2.339944 3.739985 13 H 4.357173 3.475142 3.963513 3.943469 4.312800 14 H 2.870722 3.356343 2.757884 2.339953 4.423601 15 H 4.357176 3.963514 3.475141 3.943475 4.913343 16 C 4.468850 2.454248 2.847069 4.721107 2.738201 17 H 5.449658 3.299763 3.854230 5.719688 3.316631 18 C 3.365405 1.551149 2.536685 3.540260 2.175869 19 H 3.939692 2.181768 3.491277 4.095400 2.479624 20 C 4.468851 2.847067 2.454249 4.721109 3.267086 21 H 5.449660 3.854229 3.299765 5.719692 4.129148 22 C 3.365409 2.536684 1.551149 3.540267 3.298315 23 H 3.939698 3.491277 2.181769 4.095410 4.180778 6 7 8 9 10 6 H 0.000000 7 H 3.708818 0.000000 8 O 2.038873 2.051918 0.000000 9 O 3.096195 2.051916 2.289858 0.000000 10 C 3.973504 4.356434 3.499854 2.947744 0.000000 11 C 3.478883 4.356435 2.947736 3.499863 1.554610 12 H 4.423601 3.831856 3.493145 2.610082 1.094869 13 H 4.913345 5.406932 4.574802 3.946895 1.094524 14 H 3.739982 3.831858 2.610071 3.493155 2.204041 15 H 4.312801 5.406934 3.946887 4.574811 2.197902 16 C 3.267093 5.467843 4.145500 3.757375 2.483789 17 H 4.129155 6.414382 5.183426 4.585338 3.324649 18 C 3.298318 4.354440 3.489146 2.498031 1.554063 19 H 4.180781 4.816303 4.338066 2.806526 2.194667 20 C 2.738206 5.467844 3.757374 4.145502 2.872568 21 H 3.316637 6.414384 4.585338 5.183427 3.875550 22 C 2.175870 4.354442 2.498029 3.489150 2.538458 23 H 2.479624 4.816307 2.806525 4.338070 3.499340 11 12 13 14 15 11 C 0.000000 12 H 2.204041 0.000000 13 H 2.197902 1.759476 0.000000 14 H 1.094869 2.353682 2.931861 0.000000 15 H 1.094524 2.931861 2.336786 1.759476 0.000000 16 C 2.872568 3.433409 2.762094 3.865372 3.280143 17 H 3.875550 4.245895 3.337896 4.902352 4.135683 18 C 2.538458 2.173087 2.172431 3.289635 3.282539 19 H 3.499340 2.512895 2.500097 4.190690 4.173366 20 C 2.483790 3.865373 3.280144 3.433408 2.762094 21 H 3.324649 4.902352 4.135683 4.245895 3.337896 22 C 1.554063 3.289635 3.282540 2.173086 2.172432 23 H 2.194667 4.190690 4.173366 2.512895 2.500097 16 17 18 19 20 16 C 0.000000 17 H 1.086881 0.000000 18 C 1.514672 2.281569 0.000000 19 H 2.184569 2.510181 1.094072 0.000000 20 C 1.339522 2.144554 2.401147 3.342655 0.000000 21 H 2.144554 2.551506 3.437674 4.300414 1.086881 22 C 2.401147 3.437674 2.591427 3.685147 1.514672 23 H 3.342655 4.300414 3.685147 4.778572 2.184569 21 22 23 21 H 0.000000 22 C 2.281569 0.000000 23 H 2.510181 1.094072 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 2.290292 -0.000001 0.307771 2 6 0 0.428307 0.777317 -0.825168 3 6 0 0.428306 -0.777311 -0.825174 4 1 0 2.169576 -0.000002 1.403890 5 1 0 0.402359 1.185548 -1.840213 6 1 0 0.402363 -1.185533 -1.840223 7 1 0 3.358825 -0.000002 0.059561 8 8 0 1.685590 -1.144929 -0.256341 9 8 0 1.685595 1.144929 -0.256340 10 6 0 -0.701536 0.777298 1.433527 11 6 0 -0.701539 -0.777313 1.433519 12 1 0 0.207554 1.176830 1.894685 13 1 0 -1.548366 1.168384 2.006165 14 1 0 0.207551 -1.176852 1.894672 15 1 0 -1.548370 -1.168402 2.006152 16 6 0 -2.018640 0.669767 -0.669539 17 1 0 -2.823893 1.275762 -1.076538 18 6 0 -0.797439 1.295714 -0.028376 19 1 0 -0.821589 2.389286 -0.050940 20 6 0 -2.018642 -0.669755 -0.669546 21 1 0 -2.823896 -1.275744 -1.076552 22 6 0 -0.797442 -1.295713 -0.028390 23 1 0 -0.821596 -2.389285 -0.050965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115077 1.1809848 1.0821734 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 2 2S 0.00001 0.00040 0.04869 -0.00066 0.00000 3 2PX 0.00000 -0.00018 -0.00080 0.00003 0.00000 4 2PY 0.00043 -0.00001 0.00000 0.00000 0.00016 5 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 6 3S -0.00006 -0.00298 -0.01388 0.00267 0.00000 7 3PX 0.00001 0.00054 0.00080 -0.00169 0.00000 8 3PY -0.00121 0.00002 0.00000 0.00000 0.00002 9 3PZ 0.00001 0.00067 -0.00020 -0.00042 0.00000 10 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 11 4YY 0.00001 0.00037 -0.00871 -0.00002 0.00000 12 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 13 4XY -0.00012 0.00000 0.00000 0.00000 -0.00001 14 4XZ 0.00000 0.00008 0.00005 0.00021 0.00000 15 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 16 2 C 1S 0.00001 0.00000 -0.00016 0.70228 -0.70252 17 2S 0.00011 0.00018 -0.00039 0.03512 -0.03656 18 2PX 0.00025 0.00019 0.00001 0.00041 -0.00030 19 2PY 0.00009 0.00009 0.00015 -0.00009 -0.00004 20 2PZ 0.00011 0.00007 -0.00001 0.00042 -0.00051 21 3S -0.00171 -0.00122 0.00126 -0.01053 0.02625 22 3PX -0.00129 -0.00064 0.00074 0.00038 -0.00034 23 3PY -0.00025 -0.00037 -0.00050 -0.00064 -0.00514 24 3PZ -0.00052 -0.00014 0.00090 -0.00151 0.00480 25 4XX 0.00018 0.00011 0.00011 -0.00614 0.00587 26 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 27 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 28 4XY 0.00006 0.00007 -0.00003 0.00006 0.00001 29 4XZ 0.00007 0.00005 0.00014 0.00009 -0.00006 30 4YZ 0.00003 0.00004 -0.00001 -0.00011 -0.00003 31 3 C 1S -0.00001 0.00000 -0.00016 0.70215 0.70265 32 2S -0.00011 0.00018 -0.00039 0.03511 0.03657 33 2PX -0.00025 0.00020 0.00001 0.00041 0.00030 34 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 35 2PZ -0.00010 0.00008 -0.00001 0.00042 0.00051 36 3S 0.00166 -0.00129 0.00126 -0.01052 -0.02626 37 3PX 0.00127 -0.00069 0.00074 0.00038 0.00034 38 3PY -0.00023 0.00038 0.00050 0.00064 -0.00514 39 3PZ 0.00051 -0.00016 0.00090 -0.00151 -0.00480 40 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 41 4YY -0.00010 0.00002 -0.00007 -0.00643 -0.00582 42 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 43 4XY 0.00006 -0.00007 0.00003 -0.00006 0.00001 44 4XZ -0.00006 0.00006 0.00014 0.00009 0.00006 45 4YZ 0.00002 -0.00004 0.00001 0.00011 -0.00003 46 4 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 47 2S 0.00000 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0.68418 88 2PZ 0.68604 89 3S 0.59557 90 3PX 0.33935 91 3PY 0.27163 92 3PZ 0.27918 93 4XX 0.00595 94 4YY -0.00232 95 4ZZ -0.00199 96 4XY 0.00707 97 4XZ 0.00963 98 4YZ 0.00715 99 11 C 1S 1.99223 100 2S 0.68035 101 2PX 0.72682 102 2PY 0.68418 103 2PZ 0.68604 104 3S 0.59557 105 3PX 0.33935 106 3PY 0.27163 107 3PZ 0.27918 108 4XX 0.00595 109 4YY -0.00232 110 4ZZ -0.00199 111 4XY 0.00707 112 4XZ 0.00963 113 4YZ 0.00715 114 12 H 1S 0.53027 115 2S 0.31902 116 13 H 1S 0.53167 117 2S 0.32674 118 14 H 1S 0.53027 119 2S 0.31902 120 15 H 1S 0.53167 121 2S 0.32674 122 16 C 1S 1.99207 123 2S 0.70481 124 2PX 0.68837 125 2PY 0.76738 126 2PZ 0.60141 127 3S 0.52879 128 3PX 0.24978 129 3PY 0.19742 130 3PZ 0.37926 131 4XX 0.00056 132 4YY 0.00282 133 4ZZ -0.01856 134 4XY 0.01249 135 4XZ 0.00419 136 4YZ 0.00741 137 17 H 1S 0.53036 138 2S 0.33891 139 18 C 1S 1.99295 140 2S 0.68124 141 2PX 0.68961 142 2PY 0.72281 143 2PZ 0.68573 144 3S 0.59377 145 3PX 0.22731 146 3PY 0.29307 147 3PZ 0.23822 148 4XX -0.00487 149 4YY 0.01098 150 4ZZ -0.00444 151 4XY 0.00600 152 4XZ 0.01053 153 4YZ 0.00589 154 19 H 1S 0.53498 155 2S 0.33522 156 20 C 1S 1.99207 157 2S 0.70481 158 2PX 0.68837 159 2PY 0.76738 160 2PZ 0.60141 161 3S 0.52879 162 3PX 0.24978 163 3PY 0.19742 164 3PZ 0.37926 165 4XX 0.00056 166 4YY 0.00282 167 4ZZ -0.01856 168 4XY 0.01249 169 4XZ 0.00419 170 4YZ 0.00741 171 21 H 1S 0.53036 172 2S 0.33891 173 22 C 1S 1.99295 174 2S 0.68124 175 2PX 0.68961 176 2PY 0.72281 177 2PZ 0.68573 178 3S 0.59377 179 3PX 0.22731 180 3PY 0.29307 181 3PZ 0.23822 182 4XX -0.00487 183 4YY 0.01098 184 4ZZ -0.00444 185 4XY 0.00600 186 4XZ 0.01053 187 4YZ 0.00589 188 23 H 1S 0.53498 189 2S 0.33522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.641963 -0.057771 -0.057771 0.352788 0.005694 0.005694 2 C -0.057771 4.895963 0.330847 0.002012 0.375349 -0.036497 3 C -0.057771 0.330847 4.895964 0.002012 -0.036497 0.375349 4 H 0.352788 0.002012 0.002012 0.701783 -0.000608 -0.000608 5 H 0.005694 0.375349 -0.036497 -0.000608 0.615007 -0.006017 6 H 0.005694 -0.036497 0.375349 -0.000608 -0.006017 0.615008 7 H 0.373223 0.002830 0.002830 -0.073481 0.000248 0.000248 8 O 0.264208 -0.032038 0.227049 -0.053406 0.002697 -0.042461 9 O 0.264208 0.227049 -0.032038 -0.053406 -0.042461 0.002697 10 C 0.000601 -0.025785 -0.024580 -0.001133 0.006121 0.000110 11 C 0.000601 -0.024580 -0.025786 -0.001133 0.000110 0.006121 12 H -0.000480 -0.009894 0.002526 0.000190 0.000255 -0.000040 13 H 0.000015 0.004510 0.000201 0.000022 -0.000159 0.000008 14 H -0.000480 0.002526 -0.009894 0.000190 -0.000040 0.000255 15 H 0.000015 0.000201 0.004510 0.000022 0.000008 -0.000159 16 C -0.000127 -0.033692 -0.017402 -0.000110 0.002431 0.001584 17 H 0.000001 0.002220 0.000008 0.000000 0.000333 0.000010 18 C 0.001076 0.347115 -0.048202 0.002675 -0.063393 0.003266 19 H -0.000360 -0.036973 0.005517 0.000073 -0.004994 -0.000168 20 C -0.000127 -0.017402 -0.033692 -0.000110 0.001584 0.002431 21 H 0.000001 0.000008 0.002220 0.000000 0.000010 0.000333 22 C 0.001076 -0.048202 0.347115 0.002675 0.003266 -0.063393 23 H -0.000360 0.005517 -0.036973 0.000073 -0.000168 -0.004994 7 8 9 10 11 12 1 C 0.373223 0.264208 0.264208 0.000601 0.000601 -0.000480 2 C 0.002830 -0.032038 0.227049 -0.025785 -0.024580 -0.009894 3 C 0.002830 0.227049 -0.032038 -0.024580 -0.025786 0.002526 4 H -0.073481 -0.053406 -0.053406 -0.001133 -0.001133 0.000190 5 H 0.000248 0.002697 -0.042461 0.006121 0.000110 0.000255 6 H 0.000248 -0.042461 0.002697 0.000110 0.006121 -0.000040 7 H 0.617883 -0.033599 -0.033599 0.000148 0.000148 0.000119 8 O -0.033599 8.257475 -0.048509 0.000883 -0.001633 -0.000389 9 O -0.033599 -0.048509 8.257474 -0.001633 0.000883 0.009462 10 C 0.000148 0.000883 -0.001633 5.086298 0.357692 0.362107 11 C 0.000148 -0.001633 0.000883 0.357692 5.086299 -0.032808 12 H 0.000119 -0.000389 0.009462 0.362107 -0.032808 0.587263 13 H -0.000002 -0.000019 0.000158 0.368588 -0.030335 -0.035696 14 H 0.000119 0.009462 -0.000389 -0.032808 0.362107 -0.009996 15 H -0.000002 0.000158 -0.000019 -0.030335 0.368588 0.004162 16 C 0.000015 0.000846 0.002474 -0.025714 -0.033367 0.005132 17 H 0.000000 0.000003 -0.000051 0.003483 -0.000176 -0.000181 18 C -0.000426 -0.001098 -0.045175 0.345633 -0.039855 -0.033509 19 H -0.000002 -0.000074 0.000839 -0.040577 0.005162 -0.001201 20 C 0.000015 0.002474 0.000846 -0.033367 -0.025714 0.000880 21 H 0.000000 -0.000051 0.000003 -0.000176 0.003483 0.000019 22 C -0.000426 -0.045175 -0.001098 -0.039856 0.345633 0.001503 23 H -0.000002 0.000839 -0.000074 0.005162 -0.040577 -0.000134 13 14 15 16 17 18 1 C 0.000015 -0.000480 0.000015 -0.000127 0.000001 0.001076 2 C 0.004510 0.002526 0.000201 -0.033692 0.002220 0.347115 3 C 0.000201 -0.009894 0.004510 -0.017402 0.000008 -0.048202 4 H 0.000022 0.000190 0.000022 -0.000110 0.000000 0.002675 5 H -0.000159 -0.000040 0.000008 0.002431 0.000333 -0.063393 6 H 0.000008 0.000255 -0.000159 0.001584 0.000010 0.003266 7 H -0.000002 0.000119 -0.000002 0.000015 0.000000 -0.000426 8 O -0.000019 0.009462 0.000158 0.000846 0.000003 -0.001098 9 O 0.000158 -0.000389 -0.000019 0.002474 -0.000051 -0.045175 10 C 0.368588 -0.032808 -0.030335 -0.025714 0.003483 0.345633 11 C -0.030335 0.362107 0.368588 -0.033367 -0.000176 -0.039855 12 H -0.035696 -0.009996 0.004162 0.005132 -0.000181 -0.033509 13 H 0.591210 0.004162 -0.010652 -0.004798 0.000493 -0.030500 14 H 0.004162 0.587263 -0.035696 0.000880 0.000019 0.001503 15 H -0.010652 -0.035696 0.591210 0.002125 -0.000003 0.001613 16 C -0.004798 0.000880 0.002125 4.978398 0.366283 0.345815 17 H 0.000493 0.000019 -0.000003 0.366283 0.592959 -0.041981 18 C -0.030500 0.001503 0.001613 0.345815 -0.041981 5.070549 19 H -0.002393 -0.000134 -0.000145 -0.035311 -0.005881 0.370090 20 C 0.002125 0.005132 -0.004798 0.654521 -0.047069 -0.051474 21 H -0.000003 -0.000181 0.000493 -0.047069 -0.006582 0.005506 22 C 0.001613 -0.033509 -0.030500 -0.051474 0.005506 0.009581 23 H -0.000145 -0.001201 -0.002393 0.006776 -0.000131 -0.000011 19 20 21 22 23 1 C -0.000360 -0.000127 0.000001 0.001076 -0.000360 2 C -0.036973 -0.017402 0.000008 -0.048202 0.005517 3 C 0.005517 -0.033692 0.002220 0.347115 -0.036973 4 H 0.000073 -0.000110 0.000000 0.002675 0.000073 5 H -0.004994 0.001584 0.000010 0.003266 -0.000168 6 H -0.000168 0.002431 0.000333 -0.063393 -0.004994 7 H -0.000002 0.000015 0.000000 -0.000426 -0.000002 8 O -0.000074 0.002474 -0.000051 -0.045175 0.000839 9 O 0.000839 0.000846 0.000003 -0.001098 -0.000074 10 C -0.040577 -0.033367 -0.000176 -0.039856 0.005162 11 C 0.005162 -0.025714 0.003483 0.345633 -0.040577 12 H -0.001201 0.000880 0.000019 0.001503 -0.000134 13 H -0.002393 0.002125 -0.000003 0.001613 -0.000145 14 H -0.000134 0.005132 -0.000181 -0.033509 -0.001201 15 H -0.000145 -0.004798 0.000493 -0.030500 -0.002393 16 C -0.035311 0.654521 -0.047069 -0.051474 0.006776 17 H -0.005881 -0.047069 -0.006582 0.005506 -0.000131 18 C 0.370090 -0.051474 0.005506 0.009581 -0.000011 19 H 0.610101 0.006776 -0.000131 -0.000011 0.000000 20 C 0.006776 4.978397 0.366283 0.345816 -0.035311 21 H -0.000131 0.366283 0.592959 -0.041981 -0.005881 22 C -0.000011 0.345816 -0.041981 5.070549 0.370090 23 H 0.000000 -0.035311 -0.005881 0.370090 0.610101 Mulliken charges: 1 1 C 0.206313 2 C 0.126688 3 C 0.126688 4 H 0.119481 5 H 0.141226 6 H 0.141226 7 H 0.143712 8 O -0.507639 9 O -0.507639 10 C -0.280859 11 C -0.280859 12 H 0.150711 13 H 0.141596 14 H 0.150711 15 H 0.141596 16 C -0.118215 17 H 0.130735 18 C -0.148796 19 H 0.129801 20 C -0.118214 21 H 0.130735 22 C -0.148796 23 H 0.129801 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.469506 2 C 0.267914 3 C 0.267914 8 O -0.507639 9 O -0.507639 10 C 0.011448 11 C 0.011448 16 C 0.012520 18 C -0.018996 20 C 0.012520 22 C -0.018996 Electronic spatial extent (au): = 1323.8364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4599 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= 2.2500 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4210 YY= -1.7994 ZZ= 1.3784 XY= 0.0000 XZ= 2.2500 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0227 YYY= 0.0001 ZZZ= -2.8513 XYY= -8.7966 XXY= 0.0000 XXZ= 1.5952 XZZ= 5.9706 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6964 YYYY= -446.1377 ZZZZ= -383.2134 XXXY= -0.0001 XXXZ= 18.3473 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7474 ZZZY= 0.0001 XXYY= -234.1628 XXZZ= -209.6012 YYZZ= -135.8000 XXYZ= 0.0000 YYXZ= 4.0967 ZZXY= 0.0000 N-N= 6.768649486952D+02 E-N=-2.518922109087D+03 KE= 4.960157353243D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184479 15.888910 10 O -10.182571 15.882785 11 O -10.182389 15.889138 12 O -1.082178 2.272902 13 O -0.991855 2.736009 14 O -0.862674 1.369832 15 O -0.752367 1.586278 16 O -0.749562 1.504885 17 O -0.741182 1.507969 18 O -0.641570 1.710404 19 O -0.618470 1.581052 20 O -0.592237 1.505139 21 O -0.587799 1.480916 22 O -0.527941 1.019403 23 O -0.509547 1.090732 24 O -0.497701 1.537374 25 O -0.485261 1.473045 26 O -0.448349 1.147947 27 O -0.437962 1.530535 28 O -0.433313 1.390912 29 O -0.405296 1.380797 30 O -0.405045 1.341060 31 O -0.394954 1.177191 32 O -0.386049 1.201116 33 O -0.376009 1.489381 34 O -0.351925 1.596001 35 O -0.335970 2.232241 36 O -0.323676 1.652782 37 O -0.307107 1.458564 38 O -0.299961 1.564032 39 O -0.262196 2.081989 40 O -0.261262 1.597140 41 O -0.237735 1.751463 42 V 0.012001 1.420131 43 V 0.081308 0.928637 44 V 0.101525 1.057257 45 V 0.109084 0.991359 46 V 0.130885 1.874991 47 V 0.135916 1.155927 48 V 0.140622 1.546422 49 V 0.144994 1.066032 50 V 0.154700 1.194923 51 V 0.171914 1.351367 52 V 0.173280 1.563188 53 V 0.176102 1.276557 54 V 0.202036 1.723163 55 V 0.205303 1.205816 56 V 0.210666 1.601283 57 V 0.220243 1.666717 58 V 0.223653 1.690866 59 V 0.227627 1.186316 60 V 0.239906 1.564310 61 V 0.246746 1.897538 62 V 0.255221 1.660899 63 V 0.280589 1.671458 64 V 0.317094 2.495837 65 V 0.345307 1.893871 66 V 0.398420 2.188090 67 V 0.422389 2.115010 68 V 0.487672 1.683414 69 V 0.500291 1.874999 70 V 0.516242 1.797105 71 V 0.538631 1.935804 72 V 0.552039 2.649885 73 V 0.555047 2.022785 74 V 0.564200 2.301570 75 V 0.595792 2.315344 76 V 0.595977 2.435883 77 V 0.611270 2.342556 78 V 0.622505 2.207555 79 V 0.635244 2.521466 80 V 0.640668 2.283229 81 V 0.667164 2.358620 82 V 0.675206 2.460650 83 V 0.678649 2.701694 84 V 0.710877 2.371464 85 V 0.711421 2.257604 86 V 0.768238 2.206870 87 V 0.784684 2.153918 88 V 0.807885 2.693043 89 V 0.810953 2.249207 90 V 0.825025 2.395183 91 V 0.831578 2.609367 92 V 0.845348 2.784452 93 V 0.848274 2.792958 94 V 0.852547 2.492525 95 V 0.864612 2.688592 96 V 0.867536 2.607173 97 V 0.880278 2.586384 98 V 0.899000 2.533279 99 V 0.916035 2.689564 100 V 0.920731 2.403181 101 V 0.933711 2.518244 102 V 0.940893 2.862105 103 V 0.948589 2.797676 104 V 0.963654 2.540156 105 V 1.026824 2.599961 106 V 1.032055 2.802268 107 V 1.087934 2.312708 108 V 1.106549 2.872558 109 V 1.112244 3.112506 110 V 1.160051 2.386132 111 V 1.174788 2.557224 112 V 1.198245 2.562495 113 V 1.213517 2.288455 114 V 1.256047 2.482530 115 V 1.304688 2.609029 116 V 1.330205 2.550721 117 V 1.373060 2.938917 118 V 1.392206 2.868368 119 V 1.485231 2.626407 120 V 1.488909 2.678651 121 V 1.532441 2.725630 122 V 1.583314 2.743486 123 V 1.608998 2.758683 124 V 1.626632 2.900373 125 V 1.638738 2.834856 126 V 1.671435 2.897496 127 V 1.699201 2.985527 128 V 1.712285 3.009308 129 V 1.743289 2.988671 130 V 1.766138 3.038793 131 V 1.771458 3.106109 132 V 1.781175 3.047474 133 V 1.835457 3.347836 134 V 1.837235 3.057169 135 V 1.871272 3.326240 136 V 1.905989 3.274546 137 V 1.925465 3.387341 138 V 1.932741 3.290480 139 V 1.997072 3.524960 140 V 2.011353 3.877185 141 V 2.014799 3.693321 142 V 2.021785 3.390627 143 V 2.051473 3.637607 144 V 2.056798 3.502495 145 V 2.072632 3.515845 146 V 2.096437 3.527795 147 V 2.124976 3.542164 148 V 2.129598 3.629536 149 V 2.187380 3.452638 150 V 2.210558 3.741690 151 V 2.216160 3.874045 152 V 2.244085 3.805899 153 V 2.263053 3.674988 154 V 2.310616 3.759564 155 V 2.366546 3.767895 156 V 2.373210 3.814505 157 V 2.391231 3.785361 158 V 2.412330 3.733800 159 V 2.441141 4.009338 160 V 2.463026 3.895645 161 V 2.468384 3.929050 162 V 2.488338 3.944724 163 V 2.544566 3.988163 164 V 2.572864 4.036117 165 V 2.623855 4.313200 166 V 2.669987 4.162912 167 V 2.676456 4.200246 168 V 2.695471 4.183639 169 V 2.706655 4.236205 170 V 2.726970 4.238458 171 V 2.777135 4.474582 172 V 2.821736 4.340469 173 V 2.825681 4.374270 174 V 2.868957 4.647964 175 V 2.898675 4.626142 176 V 2.926775 4.663693 177 V 2.990720 4.591558 178 V 3.155950 5.126534 179 V 4.018660 10.853936 180 V 4.174555 10.154309 181 V 4.213959 10.609866 182 V 4.268066 10.215063 183 V 4.274133 10.388642 184 V 4.414559 10.638125 185 V 4.428030 10.558973 186 V 4.560062 10.554824 187 V 4.564671 10.637059 188 V 4.712798 11.132479 189 V 5.031561 12.107936 Total kinetic energy from orbitals= 4.960157353243D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d)|C9H12O2|ST4215|19- Oct-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,2.2962044405,-0 .0000203822,0.3066981084|C,0.4329059318,0.777346351,-0.8240467422|C,0. 4328996525,-0.7772816235,-0.8241104716|H,2.1767618593,-0.0000618491,1. 4029571631|H,0.4057798232,1.1856149002,-1.8390459747|H,0.4057755679,-1 .1854661678,-1.8391436291|H,3.3644483983,-0.0000161929,0.0572462682|O, 1.6908428929,-1.1449251722,-0.2567526436|O,1.6908558027,1.1449324526,- 0.2566670096|C,-0.6943105941,0.7772471705,1.4359597032|C,-0.6943186005 ,-0.7773630263,1.435893812|H,0.2153167753,1.1767589217,1.8960752997|H, -1.5404729613,1.1683149319,2.0095955698|H,0.2153048986,-1.1769230748,1 .8959748344|H,-1.5404852009,-1.1684706063,2.0094962009|C,-2.0138583009 ,0.6697989107,-0.665577546|H,-2.8195817642,1.2758123787,-1.0716178161| C,-0.7919104505,1.2957178566,-0.0258112651|H,-0.816083298,2.3892914421 ,-0.0483067751|C,-2.0138647771,-0.6697232616,-0.6656347932|H,-2.819594 382,-1.275694116,-1.0717264757|C,-0.7919234245,-1.2957087136,-0.025921 4867|H,-0.8161072889,-2.3892801298,-0.0485093311||Version=EM64W-G09Rev D.01|State=1-A|HF=-500.58488|RMSD=8.124e-009|RMSF=5.772e-005|Dipole=-0 .5490654,0.0000021,0.0427458|Quadrupole=0.3169292,-1.3378165,1.0208873 ,-0.000076,1.6736109,-0.000089|PG=C01 [X(C9H12O2)]||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 5 minutes 44.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 13:03:50 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\Exo\exo_pdt_optfreq_631G(d).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.2962044405,-0.0000203822,0.3066981084 C,0,0.4329059318,0.777346351,-0.8240467422 C,0,0.4328996525,-0.7772816235,-0.8241104716 H,0,2.1767618593,-0.0000618491,1.4029571631 H,0,0.4057798232,1.1856149002,-1.8390459747 H,0,0.4057755679,-1.1854661678,-1.8391436291 H,0,3.3644483983,-0.0000161929,0.0572462682 O,0,1.6908428929,-1.1449251722,-0.2567526436 O,0,1.6908558027,1.1449324526,-0.2566670096 C,0,-0.6943105941,0.7772471705,1.4359597032 C,0,-0.6943186005,-0.7773630263,1.435893812 H,0,0.2153167753,1.1767589217,1.8960752997 H,0,-1.5404729613,1.1683149319,2.0095955698 H,0,0.2153048986,-1.1769230748,1.8959748344 H,0,-1.5404852009,-1.1684706063,2.0094962009 C,0,-2.0138583009,0.6697989107,-0.665577546 H,0,-2.8195817642,1.2758123787,-1.0716178161 C,0,-0.7919104505,1.2957178566,-0.0258112651 H,0,-0.816083298,2.3892914421,-0.0483067751 C,0,-2.0138647771,-0.6697232616,-0.6656347932 H,0,-2.819594382,-1.275694116,-1.0717264757 C,0,-0.7919234245,-1.2957087136,-0.0259214867 H,0,-0.8161072889,-2.3892801298,-0.0485093311 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1027 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.097 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4124 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4124 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5546 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0944 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4281 calculate D2E/DX2 analytically ! ! R8 R(2,18) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0944 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4281 calculate D2E/DX2 analytically ! ! R11 R(3,22) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5546 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0949 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.0945 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.5541 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0949 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0945 calculate D2E/DX2 analytically ! ! R18 R(11,22) 1.5541 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0869 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.5147 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.3395 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.0941 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0869 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.5147 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0941 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 109.3621 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 110.496 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 110.4961 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.067 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.0669 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.3195 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 111.9023 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 104.9167 calculate D2E/DX2 analytically ! ! A9 A(3,2,18) 109.5241 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 107.1151 calculate D2E/DX2 analytically ! ! A11 A(5,2,18) 109.4535 calculate D2E/DX2 analytically ! ! A12 A(9,2,18) 113.8954 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 111.9023 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 104.9167 calculate D2E/DX2 analytically ! ! A15 A(2,3,22) 109.5241 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 107.1151 calculate D2E/DX2 analytically ! ! A17 A(6,3,22) 109.4536 calculate D2E/DX2 analytically ! ! A18 A(8,3,22) 113.8953 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 109.1083 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 109.1083 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 111.4025 calculate D2E/DX2 analytically ! ! A22 A(11,10,13) 110.9353 calculate D2E/DX2 analytically ! ! A23 A(11,10,18) 109.4864 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 106.9575 calculate D2E/DX2 analytically ! ! A25 A(12,10,18) 109.0098 calculate D2E/DX2 analytically ! ! A26 A(13,10,18) 108.9788 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 111.4025 calculate D2E/DX2 analytically ! ! A28 A(10,11,15) 110.9353 calculate D2E/DX2 analytically ! ! A29 A(10,11,22) 109.4864 calculate D2E/DX2 analytically ! ! A30 A(14,11,15) 106.9576 calculate D2E/DX2 analytically ! ! A31 A(14,11,22) 109.0098 calculate D2E/DX2 analytically ! ! A32 A(15,11,22) 108.9788 calculate D2E/DX2 analytically ! ! A33 A(17,16,18) 121.6975 calculate D2E/DX2 analytically ! ! A34 A(17,16,20) 123.8866 calculate D2E/DX2 analytically ! ! A35 A(18,16,20) 114.4097 calculate D2E/DX2 analytically ! ! A36 A(2,18,10) 108.8424 calculate D2E/DX2 analytically ! ! A37 A(2,18,16) 106.3533 calculate D2E/DX2 analytically ! ! A38 A(2,18,19) 109.9316 calculate D2E/DX2 analytically ! ! A39 A(10,18,16) 108.065 calculate D2E/DX2 analytically ! ! A40 A(10,18,19) 110.7443 calculate D2E/DX2 analytically ! ! A41 A(16,18,19) 112.7394 calculate D2E/DX2 analytically ! ! A42 A(16,20,21) 123.8866 calculate D2E/DX2 analytically ! ! A43 A(16,20,22) 114.4097 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 121.6975 calculate D2E/DX2 analytically ! ! A45 A(3,22,11) 108.8423 calculate D2E/DX2 analytically ! ! A46 A(3,22,20) 106.3534 calculate D2E/DX2 analytically ! ! A47 A(3,22,23) 109.9316 calculate D2E/DX2 analytically ! ! A48 A(11,22,20) 108.065 calculate D2E/DX2 analytically ! ! A49 A(11,22,23) 110.7443 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 112.7394 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 102.0599 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -137.6958 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -19.1067 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -102.0595 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 137.6961 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 19.1069 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 115.8078 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,22) -121.5612 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -115.8072 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0004 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,22) 122.6314 calculate D2E/DX2 analytically ! ! D13 D(18,2,3,6) 121.5616 calculate D2E/DX2 analytically ! ! D14 D(18,2,3,8) -122.6308 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,22) 0.0002 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -11.4405 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -130.5153 calculate D2E/DX2 analytically ! ! D18 D(18,2,9,1) 108.3154 calculate D2E/DX2 analytically ! ! D19 D(3,2,18,10) 60.3315 calculate D2E/DX2 analytically ! ! D20 D(3,2,18,16) -55.8747 calculate D2E/DX2 analytically ! ! D21 D(3,2,18,19) -178.2124 calculate D2E/DX2 analytically ! ! D22 D(5,2,18,10) -176.6446 calculate D2E/DX2 analytically ! ! D23 D(5,2,18,16) 67.1492 calculate D2E/DX2 analytically ! ! D24 D(5,2,18,19) -55.1885 calculate D2E/DX2 analytically ! ! D25 D(9,2,18,10) -56.7864 calculate D2E/DX2 analytically ! ! D26 D(9,2,18,16) -172.9926 calculate D2E/DX2 analytically ! ! D27 D(9,2,18,19) 64.6697 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 11.4399 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 130.5147 calculate D2E/DX2 analytically ! ! D30 D(22,3,8,1) -108.3159 calculate D2E/DX2 analytically ! ! D31 D(2,3,22,11) -60.3317 calculate D2E/DX2 analytically ! ! D32 D(2,3,22,20) 55.8745 calculate D2E/DX2 analytically ! ! D33 D(2,3,22,23) 178.2122 calculate D2E/DX2 analytically ! ! D34 D(6,3,22,11) 176.6443 calculate D2E/DX2 analytically ! ! D35 D(6,3,22,20) -67.1495 calculate D2E/DX2 analytically ! ! D36 D(6,3,22,23) 55.1883 calculate D2E/DX2 analytically ! ! D37 D(8,3,22,11) 56.7861 calculate D2E/DX2 analytically ! ! D38 D(8,3,22,20) 172.9923 calculate D2E/DX2 analytically ! ! D39 D(8,3,22,23) -64.6699 calculate D2E/DX2 analytically ! ! D40 D(12,10,11,14) 0.0 calculate D2E/DX2 analytically ! ! D41 D(12,10,11,15) 119.0357 calculate D2E/DX2 analytically ! ! D42 D(12,10,11,22) -120.6507 calculate D2E/DX2 analytically ! ! D43 D(13,10,11,14) -119.0357 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,15) 0.0 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,22) 120.3137 calculate D2E/DX2 analytically ! ! D46 D(18,10,11,14) 120.6507 calculate D2E/DX2 analytically ! ! D47 D(18,10,11,15) -120.3136 calculate D2E/DX2 analytically ! ! D48 D(18,10,11,22) 0.0 calculate D2E/DX2 analytically ! ! D49 D(11,10,18,2) -60.3081 calculate D2E/DX2 analytically ! ! D50 D(11,10,18,16) 54.7942 calculate D2E/DX2 analytically ! ! D51 D(11,10,18,19) 178.733 calculate D2E/DX2 analytically ! ! D52 D(12,10,18,2) 61.7869 calculate D2E/DX2 analytically ! ! D53 D(12,10,18,16) 176.8892 calculate D2E/DX2 analytically ! ! D54 D(12,10,18,19) -59.1719 calculate D2E/DX2 analytically ! ! D55 D(13,10,18,2) 178.1914 calculate D2E/DX2 analytically ! ! D56 D(13,10,18,16) -66.7063 calculate D2E/DX2 analytically ! ! D57 D(13,10,18,19) 57.2326 calculate D2E/DX2 analytically ! ! D58 D(10,11,22,3) 60.3082 calculate D2E/DX2 analytically ! ! D59 D(10,11,22,20) -54.7942 calculate D2E/DX2 analytically ! ! D60 D(10,11,22,23) -178.733 calculate D2E/DX2 analytically ! ! D61 D(14,11,22,3) -61.7869 calculate D2E/DX2 analytically ! ! D62 D(14,11,22,20) -176.8892 calculate D2E/DX2 analytically ! ! D63 D(14,11,22,23) 59.1719 calculate D2E/DX2 analytically ! ! D64 D(15,11,22,3) -178.1914 calculate D2E/DX2 analytically ! ! D65 D(15,11,22,20) 66.7063 calculate D2E/DX2 analytically ! ! D66 D(15,11,22,23) -57.2326 calculate D2E/DX2 analytically ! ! D67 D(17,16,18,2) -121.9063 calculate D2E/DX2 analytically ! ! D68 D(17,16,18,10) 121.3665 calculate D2E/DX2 analytically ! ! D69 D(17,16,18,19) -1.3626 calculate D2E/DX2 analytically ! ! D70 D(20,16,18,2) 58.9591 calculate D2E/DX2 analytically ! ! D71 D(20,16,18,10) -57.7681 calculate D2E/DX2 analytically ! ! D72 D(20,16,18,19) 179.5028 calculate D2E/DX2 analytically ! ! D73 D(17,16,20,21) 0.0 calculate D2E/DX2 analytically ! ! D74 D(17,16,20,22) -179.113 calculate D2E/DX2 analytically ! ! D75 D(18,16,20,21) 179.113 calculate D2E/DX2 analytically ! ! D76 D(18,16,20,22) 0.0 calculate D2E/DX2 analytically ! ! D77 D(16,20,22,3) -58.9591 calculate D2E/DX2 analytically ! ! D78 D(16,20,22,11) 57.7681 calculate D2E/DX2 analytically ! ! D79 D(16,20,22,23) -179.5028 calculate D2E/DX2 analytically ! ! D80 D(21,20,22,3) 121.9063 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,11) -121.3665 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) 1.3626 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 2.296204 -0.000020 0.306698 2 6 0 0.432906 0.777346 -0.824047 3 6 0 0.432900 -0.777282 -0.824110 4 1 0 2.176762 -0.000062 1.402957 5 1 0 0.405780 1.185615 -1.839046 6 1 0 0.405776 -1.185466 -1.839144 7 1 0 3.364448 -0.000016 0.057246 8 8 0 1.690843 -1.144925 -0.256753 9 8 0 1.690856 1.144932 -0.256667 10 6 0 -0.694311 0.777247 1.435960 11 6 0 -0.694319 -0.777363 1.435894 12 1 0 0.215317 1.176759 1.896075 13 1 0 -1.540473 1.168315 2.009596 14 1 0 0.215305 -1.176923 1.895975 15 1 0 -1.540485 -1.168471 2.009496 16 6 0 -2.013858 0.669799 -0.665578 17 1 0 -2.819582 1.275812 -1.071618 18 6 0 -0.791910 1.295718 -0.025811 19 1 0 -0.816083 2.389291 -0.048307 20 6 0 -2.013865 -0.669723 -0.665635 21 1 0 -2.819594 -1.275694 -1.071726 22 6 0 -0.791923 -1.295709 -0.025921 23 1 0 -0.816107 -2.389280 -0.048509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314036 0.000000 3 C 2.314037 1.554628 0.000000 4 H 1.102747 2.933418 2.933421 0.000000 5 H 3.095748 1.094369 2.209930 3.879793 0.000000 6 H 3.095745 2.209930 1.094369 3.879793 2.371081 7 H 1.096983 3.158308 3.158308 1.794864 3.708823 8 O 1.412355 2.366296 1.428103 2.073998 3.096200 9 O 1.412354 1.428103 2.366295 2.073998 2.038872 10 C 3.289765 2.525519 2.965650 2.974619 3.478883 11 C 3.289768 2.965651 2.525518 2.974623 3.973503 12 H 2.870718 2.757887 3.356341 2.339944 3.739985 13 H 4.357173 3.475142 3.963513 3.943469 4.312800 14 H 2.870722 3.356343 2.757884 2.339953 4.423601 15 H 4.357176 3.963514 3.475141 3.943475 4.913343 16 C 4.468850 2.454248 2.847069 4.721107 2.738201 17 H 5.449658 3.299763 3.854230 5.719688 3.316631 18 C 3.365405 1.551149 2.536685 3.540260 2.175869 19 H 3.939692 2.181768 3.491277 4.095400 2.479624 20 C 4.468851 2.847067 2.454249 4.721109 3.267086 21 H 5.449660 3.854229 3.299765 5.719692 4.129148 22 C 3.365409 2.536684 1.551149 3.540267 3.298315 23 H 3.939698 3.491277 2.181769 4.095410 4.180778 6 7 8 9 10 6 H 0.000000 7 H 3.708818 0.000000 8 O 2.038873 2.051918 0.000000 9 O 3.096195 2.051916 2.289858 0.000000 10 C 3.973504 4.356434 3.499854 2.947744 0.000000 11 C 3.478883 4.356435 2.947736 3.499863 1.554610 12 H 4.423601 3.831856 3.493145 2.610082 1.094869 13 H 4.913345 5.406932 4.574802 3.946895 1.094524 14 H 3.739982 3.831858 2.610071 3.493155 2.204041 15 H 4.312801 5.406934 3.946887 4.574811 2.197902 16 C 3.267093 5.467843 4.145500 3.757375 2.483789 17 H 4.129155 6.414382 5.183426 4.585338 3.324649 18 C 3.298318 4.354440 3.489146 2.498031 1.554063 19 H 4.180781 4.816303 4.338066 2.806526 2.194667 20 C 2.738206 5.467844 3.757374 4.145502 2.872568 21 H 3.316637 6.414384 4.585338 5.183427 3.875550 22 C 2.175870 4.354442 2.498029 3.489150 2.538458 23 H 2.479624 4.816307 2.806525 4.338070 3.499340 11 12 13 14 15 11 C 0.000000 12 H 2.204041 0.000000 13 H 2.197902 1.759476 0.000000 14 H 1.094869 2.353682 2.931861 0.000000 15 H 1.094524 2.931861 2.336786 1.759476 0.000000 16 C 2.872568 3.433409 2.762094 3.865372 3.280143 17 H 3.875550 4.245895 3.337896 4.902352 4.135683 18 C 2.538458 2.173087 2.172431 3.289635 3.282539 19 H 3.499340 2.512895 2.500097 4.190690 4.173366 20 C 2.483790 3.865373 3.280144 3.433408 2.762094 21 H 3.324649 4.902352 4.135683 4.245895 3.337896 22 C 1.554063 3.289635 3.282540 2.173086 2.172432 23 H 2.194667 4.190690 4.173366 2.512895 2.500097 16 17 18 19 20 16 C 0.000000 17 H 1.086881 0.000000 18 C 1.514672 2.281569 0.000000 19 H 2.184569 2.510181 1.094072 0.000000 20 C 1.339522 2.144554 2.401147 3.342655 0.000000 21 H 2.144554 2.551506 3.437674 4.300414 1.086881 22 C 2.401147 3.437674 2.591427 3.685147 1.514672 23 H 3.342655 4.300414 3.685147 4.778572 2.184569 21 22 23 21 H 0.000000 22 C 2.281569 0.000000 23 H 2.510181 1.094072 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 2.290292 -0.000001 0.307771 2 6 0 0.428307 0.777317 -0.825168 3 6 0 0.428306 -0.777311 -0.825174 4 1 0 2.169576 -0.000002 1.403890 5 1 0 0.402359 1.185548 -1.840213 6 1 0 0.402363 -1.185533 -1.840223 7 1 0 3.358825 -0.000002 0.059561 8 8 0 1.685590 -1.144929 -0.256341 9 8 0 1.685595 1.144929 -0.256340 10 6 0 -0.701536 0.777298 1.433527 11 6 0 -0.701539 -0.777313 1.433519 12 1 0 0.207554 1.176830 1.894685 13 1 0 -1.548366 1.168384 2.006165 14 1 0 0.207551 -1.176852 1.894672 15 1 0 -1.548370 -1.168402 2.006152 16 6 0 -2.018640 0.669767 -0.669539 17 1 0 -2.823893 1.275762 -1.076538 18 6 0 -0.797439 1.295714 -0.028376 19 1 0 -0.821589 2.389286 -0.050940 20 6 0 -2.018642 -0.669755 -0.669546 21 1 0 -2.823896 -1.275744 -1.076552 22 6 0 -0.797442 -1.295713 -0.028390 23 1 0 -0.821596 -2.389285 -0.050965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115077 1.1809848 1.0821734 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.328025059767 -0.000002145662 0.581602765828 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 4.328025059767 -0.000002145662 0.581602765828 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 4.328025059767 -0.000002145662 0.581602765828 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.328025059767 -0.000002145662 0.581602765828 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.809382019934 1.468916368256 -1.559340980513 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 0.809382019934 1.468916368256 -1.559340980513 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 0.809382019934 1.468916368256 -1.559340980513 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.809382019934 1.468916368256 -1.559340980513 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.809380642560 -1.468904744502 -1.559352577670 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 0.809380642560 -1.468904744502 -1.559352577670 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 0.809380642560 -1.468904744502 -1.559352577670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.809380642560 -1.468904744502 -1.559352577670 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.099903550641 -0.000004565118 2.652968400607 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.099903550641 -0.000004565118 2.652968400607 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.760347831006 2.240360873987 -3.477498424553 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.760347831006 2.240360873987 -3.477498424553 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.760355787874 -2.240332987170 -3.477516962008 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.760355787874 -2.240332987170 -3.477516962008 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.347260131701 -0.000004494516 0.112553783259 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.347260131701 -0.000004494516 0.112553783259 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.185303517479 -2.163602170170 -0.484413619345 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 O8 Shell 22 SP 3 bf 55 - 58 3.185303517479 -2.163602170170 -0.484413619345 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 O8 Shell 23 SP 1 bf 59 - 62 3.185303517479 -2.163602170170 -0.484413619345 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.185303517479 -2.163602170170 -0.484413619345 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.185312482454 2.163601627073 -0.484412091393 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 O9 Shell 26 SP 3 bf 70 - 73 3.185312482454 2.163601627073 -0.484412091393 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 O9 Shell 27 SP 1 bf 74 - 77 3.185312482454 2.163601627073 -0.484412091393 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.185312482454 2.163601627073 -0.484412091393 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.325711092233 1.468879566403 2.708973487355 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 C10 Shell 30 SP 3 bf 85 - 88 -1.325711092233 1.468879566403 2.708973487355 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 C10 Shell 31 SP 1 bf 89 - 92 -1.325711092233 1.468879566403 2.708973487355 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.325711092233 1.468879566403 2.708973487355 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.325715728805 -1.468907951627 2.708957800119 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 C11 Shell 34 SP 3 bf 100 - 103 -1.325715728805 -1.468907951627 2.708957800119 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 C11 Shell 35 SP 1 bf 104 - 107 -1.325715728805 -1.468907951627 2.708957800119 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.325715728805 -1.468907951627 2.708957800119 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 0.392221070316 2.223885703253 3.580435359108 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 0.392221070316 2.223885703253 3.580435359108 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -2.925987724482 2.207924991549 3.791101495722 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -2.925987724482 2.207924991549 3.791101495722 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.392214515153 -2.223928678162 3.580410274858 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.392214515153 -2.223928678162 3.580410274858 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.925995080379 -2.207959710946 3.791077299525 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.925995080379 -2.207959710946 3.791077299525 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.814676524307 1.265675767340 -1.265244503413 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.814676524307 1.265675767340 -1.265244503413 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.814676524307 1.265675767340 -1.265244503413 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.814676524307 1.265675767340 -1.265244503413 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -5.336384361178 2.410841399045 -2.034361067552 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -5.336384361178 2.410841399045 -2.034361067552 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 51 S 6 bf 139 - 139 -1.506940689304 2.448544177711 -0.053622119355 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 C18 Shell 52 SP 3 bf 140 - 143 -1.506940689304 2.448544177711 -0.053622119355 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 C18 Shell 53 SP 1 bf 144 - 147 -1.506940689304 2.448544177711 -0.053622119355 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 54 D 1 bf 148 - 153 -1.506940689304 2.448544177711 -0.053622119355 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -1.552578589077 4.515097021331 -0.096262105427 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -1.552578589077 4.515097021331 -0.096262105427 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -3.814679720112 -1.265654289591 -1.265258912222 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 -3.814679720112 -1.265654289591 -1.265258912222 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 -3.814679720112 -1.265654289591 -1.265258912222 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -3.814679720112 -1.265654289591 -1.265258912222 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -5.336390981927 -2.410807106649 -2.034387787597 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -5.336390981927 -2.410807106649 -2.034387787597 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 -1.506947713923 -2.448542337942 -0.053648996773 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 64 SP 3 bf 174 - 177 -1.506947713923 -2.448542337942 -0.053648996773 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 65 SP 1 bf 178 - 181 -1.506947713923 -2.448542337942 -0.053648996773 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 -1.506947713923 -2.448542337942 -0.053648996773 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -1.552591670583 -4.515094564146 -0.096310360184 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -1.552591670583 -4.515094564146 -0.096310360184 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8649486952 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\Exo\exo_pdt_optfreq_631G(d).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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879984 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.09D-13 5.55D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.48D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 397 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 2 2S 0.00001 0.00040 0.04869 -0.00066 0.00000 3 2PX 0.00000 -0.00018 -0.00080 0.00003 0.00000 4 2PY 0.00043 -0.00001 0.00000 0.00000 0.00016 5 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 6 3S -0.00006 -0.00298 -0.01388 0.00267 0.00000 7 3PX 0.00001 0.00054 0.00080 -0.00169 0.00000 8 3PY -0.00121 0.00002 0.00000 0.00000 0.00002 9 3PZ 0.00001 0.00067 -0.00020 -0.00042 0.00000 10 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 11 4YY 0.00001 0.00037 -0.00871 -0.00002 0.00000 12 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 13 4XY -0.00012 0.00000 0.00000 0.00000 -0.00001 14 4XZ 0.00000 0.00008 0.00005 0.00021 0.00000 15 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 16 2 C 1S 0.00001 0.00000 -0.00016 0.70228 -0.70252 17 2S 0.00011 0.00018 -0.00039 0.03512 -0.03656 18 2PX 0.00025 0.00019 0.00001 0.00041 -0.00030 19 2PY 0.00009 0.00009 0.00015 -0.00009 -0.00004 20 2PZ 0.00011 0.00007 -0.00001 0.00042 -0.00051 21 3S -0.00171 -0.00122 0.00126 -0.01053 0.02625 22 3PX -0.00129 -0.00064 0.00074 0.00038 -0.00034 23 3PY -0.00025 -0.00037 -0.00050 -0.00064 -0.00514 24 3PZ -0.00052 -0.00014 0.00090 -0.00151 0.00480 25 4XX 0.00018 0.00011 0.00011 -0.00614 0.00587 26 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 27 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 28 4XY 0.00006 0.00007 -0.00003 0.00006 0.00001 29 4XZ 0.00007 0.00005 0.00014 0.00009 -0.00006 30 4YZ 0.00003 0.00004 -0.00001 -0.00011 -0.00003 31 3 C 1S -0.00001 0.00000 -0.00016 0.70215 0.70265 32 2S -0.00011 0.00018 -0.00039 0.03511 0.03657 33 2PX -0.00025 0.00020 0.00001 0.00041 0.00030 34 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 35 2PZ -0.00010 0.00008 -0.00001 0.00042 0.00051 36 3S 0.00166 -0.00129 0.00126 -0.01052 -0.02626 37 3PX 0.00127 -0.00069 0.00074 0.00038 0.00034 38 3PY -0.00023 0.00038 0.00050 0.00064 -0.00514 39 3PZ 0.00051 -0.00016 0.00090 -0.00151 -0.00480 40 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 41 4YY -0.00010 0.00002 -0.00007 -0.00643 -0.00582 42 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 43 4XY 0.00006 -0.00007 0.00003 -0.00006 0.00001 44 4XZ -0.00006 0.00006 0.00014 0.00009 0.00006 45 4YZ 0.00002 -0.00004 0.00001 0.00011 -0.00003 46 4 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 47 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 48 5 H 1S 0.00007 0.00008 0.00005 -0.00019 -0.00015 49 2S -0.00001 0.00009 0.00025 0.00147 -0.00095 50 6 H 1S -0.00007 0.00008 0.00005 -0.00019 0.00015 51 2S 0.00002 0.00009 0.00025 0.00147 0.00095 52 7 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 53 2S 0.00000 0.00012 0.00230 0.00035 0.00000 54 8 O 1S -0.68782 0.71578 -0.00008 -0.00007 -0.00019 55 2S -0.01777 0.01858 -0.00003 -0.00010 -0.00066 56 2PX 0.00023 -0.00023 -0.00010 0.00009 0.00006 57 2PY -0.00058 0.00058 -0.00002 0.00001 -0.00002 58 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 59 3S -0.00931 0.00953 0.00133 0.00109 0.00555 60 3PX 0.00033 -0.00021 0.00062 -0.00055 -0.00151 61 3PY -0.00022 0.00039 -0.00027 -0.00042 0.00060 62 3PZ 0.00006 -0.00009 0.00032 -0.00027 -0.00005 63 4XX 0.00574 -0.00594 -0.00018 -0.00036 -0.00054 64 4YY 0.00572 -0.00603 -0.00050 -0.00005 -0.00049 65 4ZZ 0.00572 -0.00593 0.00000 -0.00017 -0.00042 66 4XY 0.00001 0.00000 -0.00016 0.00008 0.00010 67 4XZ 0.00001 -0.00004 -0.00017 -0.00022 -0.00029 68 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 69 9 O 1S 0.71578 0.68783 -0.00008 -0.00007 0.00019 70 2S 0.01850 0.01786 -0.00003 -0.00010 0.00066 71 2PX -0.00024 -0.00022 -0.00010 0.00009 -0.00006 72 2PY -0.00061 -0.00055 0.00002 -0.00001 -0.00002 73 2PZ 0.00004 0.00006 -0.00006 0.00005 0.00000 74 3S 0.00968 0.00915 0.00133 0.00109 -0.00555 75 3PX -0.00034 -0.00020 0.00062 -0.00055 0.00151 76 3PY -0.00023 -0.00038 0.00027 0.00042 0.00060 77 3PZ -0.00007 -0.00009 0.00032 -0.00027 0.00005 78 4XX -0.00597 -0.00571 -0.00018 -0.00036 0.00054 79 4YY -0.00596 -0.00580 -0.00050 -0.00005 0.00049 80 4ZZ -0.00595 -0.00570 0.00000 -0.00017 0.00042 81 4XY 0.00001 0.00000 0.00016 -0.00008 0.00010 82 4XZ -0.00001 -0.00004 -0.00017 -0.00022 0.00029 83 4YZ 0.00002 0.00002 0.00022 -0.00002 0.00009 84 10 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 85 2S 0.00001 -0.00007 -0.00012 -0.00020 0.00046 86 2PX 0.00005 0.00001 -0.00010 -0.00012 0.00015 87 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 88 2PZ -0.00003 -0.00002 0.00000 0.00015 -0.00026 89 3S -0.00012 0.00038 0.00102 0.00002 -0.00081 90 3PX -0.00018 0.00008 0.00031 0.00055 -0.00164 91 3PY 0.00009 0.00003 0.00011 -0.00016 0.00106 92 3PZ 0.00022 -0.00006 -0.00051 -0.00019 0.00037 93 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 94 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 95 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 96 4XY 0.00001 0.00000 0.00004 -0.00002 0.00008 97 4XZ -0.00003 -0.00002 0.00002 -0.00005 0.00005 98 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 99 11 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 100 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 101 2PX -0.00005 0.00001 -0.00010 -0.00012 -0.00015 102 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 103 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 104 3S 0.00013 0.00038 0.00102 0.00002 0.00081 105 3PX 0.00018 0.00007 0.00031 0.00055 0.00164 106 3PY 0.00008 -0.00003 -0.00011 0.00016 0.00106 107 3PZ -0.00022 -0.00005 -0.00051 -0.00019 -0.00037 108 4XX -0.00003 -0.00002 -0.00008 -0.00006 -0.00011 109 4YY -0.00002 -0.00002 -0.00006 -0.00010 -0.00014 110 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 111 4XY 0.00001 0.00000 -0.00004 0.00002 0.00008 112 4XZ 0.00002 -0.00002 0.00002 -0.00005 -0.00005 113 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 114 12 H 1S 0.00008 0.00002 -0.00009 -0.00002 0.00019 115 2S -0.00010 -0.00017 -0.00016 -0.00039 0.00046 116 13 H 1S -0.00003 -0.00002 0.00000 0.00003 -0.00009 117 2S -0.00013 -0.00001 0.00017 0.00048 -0.00100 118 14 H 1S -0.00007 0.00003 -0.00009 -0.00002 -0.00019 119 2S 0.00009 -0.00017 -0.00016 -0.00039 -0.00046 120 15 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 121 2S 0.00013 -0.00001 0.00017 0.00048 0.00100 122 16 C 1S 0.00002 0.00002 -0.00003 -0.00009 0.00008 123 2S 0.00011 0.00009 -0.00009 -0.00022 0.00022 124 2PX 0.00003 0.00002 -0.00002 -0.00007 0.00009 125 2PY 0.00001 -0.00001 0.00005 0.00002 0.00004 126 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 127 3S -0.00102 -0.00044 0.00015 0.00059 0.00006 128 3PX -0.00059 -0.00024 0.00033 0.00023 -0.00018 129 3PY 0.00029 -0.00006 -0.00029 0.00011 -0.00053 130 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 131 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 132 4YY 0.00003 0.00002 -0.00002 -0.00005 0.00014 133 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 134 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 135 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00006 136 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 137 17 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 138 2S -0.00017 -0.00004 0.00018 0.00000 0.00004 139 18 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 140 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 141 2PX 0.00003 0.00005 0.00000 -0.00008 -0.00023 142 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 143 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 144 3S 0.00048 0.00011 -0.00126 0.00329 -0.00682 145 3PX -0.00015 -0.00026 -0.00031 0.00184 -0.00257 146 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 147 3PZ 0.00002 -0.00026 -0.00064 -0.00045 0.00021 148 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 149 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 150 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 151 4XY 0.00002 0.00003 0.00003 -0.00002 0.00006 152 4XZ 0.00002 0.00000 -0.00004 0.00006 -0.00006 153 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 154 19 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 155 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 156 20 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 157 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 158 2PX -0.00003 0.00002 -0.00002 -0.00007 -0.00009 159 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 160 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 161 3S 0.00100 -0.00048 0.00015 0.00059 -0.00006 162 3PX 0.00058 -0.00026 0.00033 0.00023 0.00018 163 3PY 0.00029 0.00005 0.00029 -0.00011 -0.00053 164 3PZ 0.00019 -0.00005 0.00014 0.00008 0.00009 165 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 166 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 167 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 168 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 169 4XZ 0.00001 0.00000 0.00002 -0.00004 -0.00006 170 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 171 21 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 172 2S 0.00017 -0.00004 0.00018 0.00000 -0.00004 173 22 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 174 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 175 2PX -0.00003 0.00005 0.00000 -0.00008 0.00023 176 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 177 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 178 3S -0.00048 0.00013 -0.00126 0.00328 0.00682 179 3PX 0.00014 -0.00026 -0.00031 0.00184 0.00257 180 3PY -0.00019 0.00003 -0.00080 0.00067 0.00225 181 3PZ -0.00003 -0.00025 -0.00064 -0.00045 -0.00021 182 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 183 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 184 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 185 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00006 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0.00000 188 23 H 1S 0.00000 -0.00011 -0.00013 -0.00035 -0.00004 189 2S 0.00011 -0.00172 -0.00167 -0.00496 -0.00050 161 162 163 164 165 161 3S 0.27551 162 3PX 0.00000 0.07833 163 3PY 0.00000 0.00000 0.05822 164 3PZ 0.00000 0.00000 0.00000 0.14297 165 4XX -0.00028 0.00000 0.00000 0.00000 0.00099 166 4YY -0.00160 0.00000 0.00000 0.00000 -0.00013 167 4ZZ -0.00539 0.00000 0.00000 0.00000 0.00009 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.04354 0.02348 0.01319 0.00594 0.00144 172 2S 0.03185 0.02284 0.00964 0.00557 0.00190 173 22 C 1S 0.00107 0.00027 -0.00026 0.00006 -0.00004 174 2S 0.00018 0.00758 0.00108 0.00220 0.00104 175 2PX 0.02071 0.00592 0.01066 0.00631 -0.00047 176 2PY 0.00898 0.00540 0.00085 0.00156 0.00092 177 2PZ 0.00235 0.00421 0.00323 -0.00022 0.00088 178 3S -0.02555 0.00346 -0.00083 0.00154 0.00165 179 3PX 0.01244 -0.00137 0.00771 0.00453 -0.00021 180 3PY 0.00422 0.00199 0.00106 0.00072 0.00058 181 3PZ -0.00179 0.00111 0.00222 -0.00110 0.00069 182 4XX 0.00198 -0.00064 0.00057 0.00125 0.00005 183 4YY -0.00141 -0.00051 -0.00017 -0.00015 -0.00008 184 4ZZ 0.00029 0.00068 -0.00019 -0.00063 0.00000 185 4XY 0.00036 0.00007 -0.00002 0.00012 -0.00005 186 4XZ 0.00046 0.00014 0.00018 0.00021 -0.00001 187 4YZ 0.00009 0.00011 -0.00002 0.00004 0.00001 188 23 H 1S -0.00424 -0.00169 0.00025 -0.00050 -0.00001 189 2S -0.01393 -0.00405 -0.00097 -0.00126 -0.00037 166 167 168 169 170 166 4YY 0.00088 167 4ZZ 0.00000 0.00081 168 4XY 0.00000 0.00000 0.00146 169 4XZ 0.00000 0.00000 0.00000 0.00054 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 171 21 H 1S -0.00054 -0.00053 0.00309 0.00102 0.00080 172 2S -0.00079 -0.00010 0.00068 0.00016 0.00017 173 22 C 1S 0.00000 0.00000 -0.00005 -0.00003 -0.00001 174 2S -0.00025 -0.00002 0.00073 0.00058 0.00020 175 2PX -0.00043 -0.00003 0.00092 0.00070 0.00056 176 2PY -0.00010 0.00001 0.00001 0.00047 0.00000 177 2PZ -0.00012 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0.00000 0.00000 0.09082 180 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 181 3PZ -0.00071 -0.00320 0.00000 0.00000 0.00000 182 4XX 0.00003 0.00022 -0.00109 -0.00495 0.00000 183 4YY 0.00000 -0.00021 -0.00138 0.00068 0.00000 184 4ZZ 0.00001 0.00020 -0.00108 -0.00492 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00001 -0.00005 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00001 -0.00087 -0.00180 0.02859 0.00005 189 2S -0.00074 -0.00427 -0.00126 0.01167 0.00006 176 177 178 179 180 176 2PY 0.41078 177 2PZ 0.00000 0.38513 178 3S 0.00000 0.00000 0.37838 179 3PX 0.00000 0.00000 0.00000 0.07328 180 3PY 0.09050 0.00000 0.00000 0.00000 0.08221 181 3PZ 0.00000 0.09718 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00405 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00227 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00481 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.09912 0.00004 0.04019 0.00006 0.05107 189 2S 0.06378 0.00006 0.02262 0.00006 0.04846 181 182 183 184 185 181 3PZ 0.08420 182 4XX 0.00000 0.00139 183 4YY 0.00000 -0.00022 0.00185 184 4ZZ 0.00000 -0.00001 -0.00024 0.00144 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00068 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00004 -0.00104 0.00772 -0.00109 0.00001 189 2S 0.00004 -0.00253 0.00694 -0.00278 0.00000 186 187 188 189 186 4XZ 0.00116 187 4YZ 0.00000 0.00068 188 23 H 1S 0.00000 0.00001 0.21819 189 2S 0.00000 0.00000 0.11516 0.16159 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70804 3 2PX 0.72340 4 2PY 0.54088 5 2PZ 0.72453 6 3S 0.44539 7 3PX 0.23825 8 3PY 0.10383 9 3PZ 0.23919 10 4XX 0.01351 11 4YY 0.00486 12 4ZZ 0.01365 13 4XY 0.01898 14 4XZ 0.00674 15 4YZ 0.02047 16 2 C 1S 1.99264 17 2S 0.69815 18 2PX 0.60438 19 2PY 0.70706 20 2PZ 0.71233 21 3S 0.48228 22 3PX 0.13474 23 3PY 0.23681 24 3PZ 0.25907 25 4XX 0.00560 26 4YY -0.00070 27 4ZZ 0.00763 28 4XY 0.01050 29 4XZ 0.01486 30 4YZ 0.00797 31 3 C 1S 1.99264 32 2S 0.69815 33 2PX 0.60438 34 2PY 0.70705 35 2PZ 0.71233 36 3S 0.48228 37 3PX 0.13475 38 3PY 0.23681 39 3PZ 0.25907 40 4XX 0.00560 41 4YY -0.00070 42 4ZZ 0.00763 43 4XY 0.01050 44 4XZ 0.01486 45 4YZ 0.00797 46 4 H 1S 0.54351 47 2S 0.33701 48 5 H 1S 0.53953 49 2S 0.31925 50 6 H 1S 0.53953 51 2S 0.31925 52 7 H 1S 0.54159 53 2S 0.31470 54 8 O 1S 1.99233 55 2S 0.89296 56 2PX 0.89246 57 2PY 0.95956 58 2PZ 1.06569 59 3S 1.01998 60 3PX 0.48929 61 3PY 0.56353 62 3PZ 0.62281 63 4XX 0.00515 64 4YY -0.00267 65 4ZZ -0.00986 66 4XY 0.00757 67 4XZ 0.00338 68 4YZ 0.00547 69 9 O 1S 1.99233 70 2S 0.89296 71 2PX 0.89246 72 2PY 0.95956 73 2PZ 1.06569 74 3S 1.01998 75 3PX 0.48929 76 3PY 0.56353 77 3PZ 0.62281 78 4XX 0.00515 79 4YY -0.00267 80 4ZZ -0.00986 81 4XY 0.00757 82 4XZ 0.00338 83 4YZ 0.00547 84 10 C 1S 1.99223 85 2S 0.68035 86 2PX 0.72682 87 2PY 0.68418 88 2PZ 0.68604 89 3S 0.59557 90 3PX 0.33935 91 3PY 0.27163 92 3PZ 0.27918 93 4XX 0.00595 94 4YY -0.00232 95 4ZZ -0.00199 96 4XY 0.00707 97 4XZ 0.00963 98 4YZ 0.00715 99 11 C 1S 1.99223 100 2S 0.68035 101 2PX 0.72682 102 2PY 0.68418 103 2PZ 0.68604 104 3S 0.59557 105 3PX 0.33935 106 3PY 0.27163 107 3PZ 0.27918 108 4XX 0.00595 109 4YY -0.00232 110 4ZZ -0.00199 111 4XY 0.00707 112 4XZ 0.00963 113 4YZ 0.00715 114 12 H 1S 0.53027 115 2S 0.31902 116 13 H 1S 0.53167 117 2S 0.32674 118 14 H 1S 0.53027 119 2S 0.31902 120 15 H 1S 0.53167 121 2S 0.32674 122 16 C 1S 1.99207 123 2S 0.70481 124 2PX 0.68837 125 2PY 0.76738 126 2PZ 0.60141 127 3S 0.52879 128 3PX 0.24978 129 3PY 0.19742 130 3PZ 0.37926 131 4XX 0.00056 132 4YY 0.00282 133 4ZZ -0.01856 134 4XY 0.01249 135 4XZ 0.00419 136 4YZ 0.00741 137 17 H 1S 0.53036 138 2S 0.33891 139 18 C 1S 1.99295 140 2S 0.68124 141 2PX 0.68961 142 2PY 0.72281 143 2PZ 0.68573 144 3S 0.59377 145 3PX 0.22731 146 3PY 0.29307 147 3PZ 0.23822 148 4XX -0.00487 149 4YY 0.01098 150 4ZZ -0.00444 151 4XY 0.00600 152 4XZ 0.01053 153 4YZ 0.00589 154 19 H 1S 0.53498 155 2S 0.33522 156 20 C 1S 1.99207 157 2S 0.70481 158 2PX 0.68837 159 2PY 0.76738 160 2PZ 0.60141 161 3S 0.52879 162 3PX 0.24978 163 3PY 0.19742 164 3PZ 0.37926 165 4XX 0.00056 166 4YY 0.00282 167 4ZZ -0.01856 168 4XY 0.01249 169 4XZ 0.00419 170 4YZ 0.00741 171 21 H 1S 0.53036 172 2S 0.33891 173 22 C 1S 1.99295 174 2S 0.68124 175 2PX 0.68961 176 2PY 0.72281 177 2PZ 0.68573 178 3S 0.59377 179 3PX 0.22731 180 3PY 0.29307 181 3PZ 0.23822 182 4XX -0.00487 183 4YY 0.01098 184 4ZZ -0.00444 185 4XY 0.00600 186 4XZ 0.01053 187 4YZ 0.00589 188 23 H 1S 0.53498 189 2S 0.33522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.641962 -0.057771 -0.057771 0.352788 0.005694 0.005694 2 C -0.057771 4.895963 0.330847 0.002012 0.375349 -0.036497 3 C -0.057771 0.330847 4.895963 0.002012 -0.036497 0.375349 4 H 0.352788 0.002012 0.002012 0.701783 -0.000608 -0.000608 5 H 0.005694 0.375349 -0.036497 -0.000608 0.615008 -0.006017 6 H 0.005694 -0.036497 0.375349 -0.000608 -0.006017 0.615008 7 H 0.373223 0.002830 0.002830 -0.073481 0.000248 0.000248 8 O 0.264208 -0.032038 0.227049 -0.053406 0.002697 -0.042461 9 O 0.264208 0.227050 -0.032038 -0.053406 -0.042461 0.002697 10 C 0.000601 -0.025785 -0.024580 -0.001133 0.006121 0.000110 11 C 0.000601 -0.024580 -0.025786 -0.001133 0.000110 0.006121 12 H -0.000480 -0.009894 0.002526 0.000190 0.000255 -0.000040 13 H 0.000015 0.004510 0.000201 0.000022 -0.000159 0.000008 14 H -0.000480 0.002526 -0.009894 0.000190 -0.000040 0.000255 15 H 0.000015 0.000201 0.004510 0.000022 0.000008 -0.000159 16 C -0.000127 -0.033692 -0.017402 -0.000110 0.002431 0.001584 17 H 0.000001 0.002220 0.000008 0.000000 0.000333 0.000010 18 C 0.001076 0.347114 -0.048202 0.002675 -0.063393 0.003266 19 H -0.000360 -0.036973 0.005517 0.000073 -0.004994 -0.000168 20 C -0.000127 -0.017402 -0.033692 -0.000110 0.001584 0.002431 21 H 0.000001 0.000008 0.002220 0.000000 0.000010 0.000333 22 C 0.001076 -0.048202 0.347115 0.002675 0.003266 -0.063393 23 H -0.000360 0.005517 -0.036973 0.000073 -0.000168 -0.004994 7 8 9 10 11 12 1 C 0.373223 0.264208 0.264208 0.000601 0.000601 -0.000480 2 C 0.002830 -0.032038 0.227050 -0.025785 -0.024580 -0.009894 3 C 0.002830 0.227049 -0.032038 -0.024580 -0.025786 0.002526 4 H -0.073481 -0.053406 -0.053406 -0.001133 -0.001133 0.000190 5 H 0.000248 0.002697 -0.042461 0.006121 0.000110 0.000255 6 H 0.000248 -0.042461 0.002697 0.000110 0.006121 -0.000040 7 H 0.617883 -0.033599 -0.033599 0.000148 0.000148 0.000119 8 O -0.033599 8.257475 -0.048509 0.000883 -0.001633 -0.000389 9 O -0.033599 -0.048509 8.257474 -0.001633 0.000883 0.009462 10 C 0.000148 0.000883 -0.001633 5.086299 0.357692 0.362107 11 C 0.000148 -0.001633 0.000883 0.357692 5.086299 -0.032808 12 H 0.000119 -0.000389 0.009462 0.362107 -0.032808 0.587263 13 H -0.000002 -0.000019 0.000158 0.368588 -0.030335 -0.035696 14 H 0.000119 0.009462 -0.000389 -0.032808 0.362107 -0.009996 15 H -0.000002 0.000158 -0.000019 -0.030335 0.368588 0.004162 16 C 0.000015 0.000846 0.002474 -0.025714 -0.033367 0.005132 17 H 0.000000 0.000003 -0.000051 0.003483 -0.000176 -0.000181 18 C -0.000426 -0.001098 -0.045175 0.345633 -0.039855 -0.033509 19 H -0.000002 -0.000074 0.000839 -0.040577 0.005162 -0.001201 20 C 0.000015 0.002474 0.000846 -0.033367 -0.025714 0.000880 21 H 0.000000 -0.000051 0.000003 -0.000176 0.003483 0.000019 22 C -0.000426 -0.045175 -0.001098 -0.039856 0.345633 0.001503 23 H -0.000002 0.000839 -0.000074 0.005162 -0.040577 -0.000134 13 14 15 16 17 18 1 C 0.000015 -0.000480 0.000015 -0.000127 0.000001 0.001076 2 C 0.004510 0.002526 0.000201 -0.033692 0.002220 0.347114 3 C 0.000201 -0.009894 0.004510 -0.017402 0.000008 -0.048202 4 H 0.000022 0.000190 0.000022 -0.000110 0.000000 0.002675 5 H -0.000159 -0.000040 0.000008 0.002431 0.000333 -0.063393 6 H 0.000008 0.000255 -0.000159 0.001584 0.000010 0.003266 7 H -0.000002 0.000119 -0.000002 0.000015 0.000000 -0.000426 8 O -0.000019 0.009462 0.000158 0.000846 0.000003 -0.001098 9 O 0.000158 -0.000389 -0.000019 0.002474 -0.000051 -0.045175 10 C 0.368588 -0.032808 -0.030335 -0.025714 0.003483 0.345633 11 C -0.030335 0.362107 0.368588 -0.033367 -0.000176 -0.039855 12 H -0.035696 -0.009996 0.004162 0.005132 -0.000181 -0.033509 13 H 0.591210 0.004162 -0.010652 -0.004798 0.000493 -0.030500 14 H 0.004162 0.587263 -0.035696 0.000880 0.000019 0.001503 15 H -0.010652 -0.035696 0.591210 0.002125 -0.000003 0.001613 16 C -0.004798 0.000880 0.002125 4.978398 0.366283 0.345815 17 H 0.000493 0.000019 -0.000003 0.366283 0.592959 -0.041981 18 C -0.030500 0.001503 0.001613 0.345815 -0.041981 5.070550 19 H -0.002393 -0.000134 -0.000145 -0.035311 -0.005881 0.370090 20 C 0.002125 0.005132 -0.004798 0.654522 -0.047069 -0.051474 21 H -0.000003 -0.000181 0.000493 -0.047069 -0.006582 0.005506 22 C 0.001613 -0.033509 -0.030500 -0.051474 0.005506 0.009581 23 H -0.000145 -0.001201 -0.002393 0.006776 -0.000131 -0.000011 19 20 21 22 23 1 C -0.000360 -0.000127 0.000001 0.001076 -0.000360 2 C -0.036973 -0.017402 0.000008 -0.048202 0.005517 3 C 0.005517 -0.033692 0.002220 0.347115 -0.036973 4 H 0.000073 -0.000110 0.000000 0.002675 0.000073 5 H -0.004994 0.001584 0.000010 0.003266 -0.000168 6 H -0.000168 0.002431 0.000333 -0.063393 -0.004994 7 H -0.000002 0.000015 0.000000 -0.000426 -0.000002 8 O -0.000074 0.002474 -0.000051 -0.045175 0.000839 9 O 0.000839 0.000846 0.000003 -0.001098 -0.000074 10 C -0.040577 -0.033367 -0.000176 -0.039856 0.005162 11 C 0.005162 -0.025714 0.003483 0.345633 -0.040577 12 H -0.001201 0.000880 0.000019 0.001503 -0.000134 13 H -0.002393 0.002125 -0.000003 0.001613 -0.000145 14 H -0.000134 0.005132 -0.000181 -0.033509 -0.001201 15 H -0.000145 -0.004798 0.000493 -0.030500 -0.002393 16 C -0.035311 0.654522 -0.047069 -0.051474 0.006776 17 H -0.005881 -0.047069 -0.006582 0.005506 -0.000131 18 C 0.370090 -0.051474 0.005506 0.009581 -0.000011 19 H 0.610101 0.006776 -0.000131 -0.000011 0.000000 20 C 0.006776 4.978397 0.366283 0.345816 -0.035311 21 H -0.000131 0.366283 0.592959 -0.041981 -0.005881 22 C -0.000011 0.345816 -0.041981 5.070549 0.370090 23 H 0.000000 -0.035311 -0.005881 0.370090 0.610101 Mulliken charges: 1 1 C 0.206314 2 C 0.126688 3 C 0.126688 4 H 0.119481 5 H 0.141226 6 H 0.141226 7 H 0.143712 8 O -0.507639 9 O -0.507639 10 C -0.280860 11 C -0.280859 12 H 0.150711 13 H 0.141596 14 H 0.150712 15 H 0.141596 16 C -0.118214 17 H 0.130735 18 C -0.148797 19 H 0.129801 20 C -0.118214 21 H 0.130735 22 C -0.148797 23 H 0.129801 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.469506 2 C 0.267914 3 C 0.267914 8 O -0.507639 9 O -0.507639 10 C 0.011447 11 C 0.011448 16 C 0.012520 18 C -0.018996 20 C 0.012521 22 C -0.018996 APT charges: 1 1 C 0.841397 2 C 0.439902 3 C 0.439902 4 H -0.105720 5 H -0.066548 6 H -0.066549 7 H -0.075979 8 O -0.690643 9 O -0.690644 10 C 0.072401 11 C 0.072401 12 H -0.023016 13 H -0.039032 14 H -0.023016 15 H -0.039032 16 C -0.029107 17 H 0.006839 18 C 0.045597 19 H -0.046242 20 C -0.029107 21 H 0.006839 22 C 0.045597 23 H -0.046242 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.659698 2 C 0.373354 3 C 0.373353 8 O -0.690643 9 O -0.690644 10 C 0.010353 11 C 0.010354 16 C -0.022268 18 C -0.000645 20 C -0.022268 22 C -0.000645 Electronic spatial extent (au): = 1323.8364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4599 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= 2.2500 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3784 XY= 0.0000 XZ= 2.2500 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0227 YYY= 0.0001 ZZZ= -2.8513 XYY= -8.7966 XXY= 0.0000 XXZ= 1.5952 XZZ= 5.9706 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6965 YYYY= -446.1377 ZZZZ= -383.2134 XXXY= -0.0001 XXXZ= 18.3473 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7475 ZZZY= 0.0001 XXYY= -234.1628 XXZZ= -209.6012 YYZZ= -135.8000 XXYZ= 0.0000 YYXZ= 4.0967 ZZXY= 0.0000 N-N= 6.768649486952D+02 E-N=-2.518922108657D+03 KE= 4.960157348950D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276276 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182572 15.882785 11 O -10.182389 15.889138 12 O -1.082178 2.272902 13 O -0.991855 2.736009 14 O -0.862674 1.369832 15 O -0.752367 1.586277 16 O -0.749562 1.504885 17 O -0.741182 1.507970 18 O -0.641570 1.710404 19 O -0.618470 1.581052 20 O -0.592237 1.505139 21 O -0.587799 1.480917 22 O -0.527941 1.019403 23 O -0.509547 1.090732 24 O -0.497701 1.537374 25 O -0.485261 1.473045 26 O -0.448349 1.147947 27 O -0.437962 1.530535 28 O -0.433313 1.390911 29 O -0.405296 1.380797 30 O -0.405045 1.341059 31 O -0.394954 1.177191 32 O -0.386049 1.201116 33 O -0.376009 1.489381 34 O -0.351925 1.596000 35 O -0.335970 2.232240 36 O -0.323676 1.652784 37 O -0.307108 1.458565 38 O -0.299961 1.564033 39 O -0.262196 2.081989 40 O -0.261262 1.597139 41 O -0.237735 1.751463 42 V 0.012001 1.420131 43 V 0.081308 0.928637 44 V 0.101525 1.057257 45 V 0.109084 0.991358 46 V 0.130885 1.874989 47 V 0.135916 1.155926 48 V 0.140622 1.546424 49 V 0.144994 1.066033 50 V 0.154700 1.194923 51 V 0.171914 1.351368 52 V 0.173280 1.563187 53 V 0.176102 1.276556 54 V 0.202036 1.723160 55 V 0.205303 1.205816 56 V 0.210666 1.601285 57 V 0.220243 1.666717 58 V 0.223653 1.690867 59 V 0.227626 1.186316 60 V 0.239906 1.564309 61 V 0.246746 1.897539 62 V 0.255221 1.660899 63 V 0.280589 1.671458 64 V 0.317094 2.495836 65 V 0.345307 1.893872 66 V 0.398420 2.188090 67 V 0.422389 2.115010 68 V 0.487672 1.683414 69 V 0.500291 1.874999 70 V 0.516242 1.797104 71 V 0.538631 1.935804 72 V 0.552039 2.649885 73 V 0.555047 2.022786 74 V 0.564200 2.301570 75 V 0.595792 2.315344 76 V 0.595977 2.435883 77 V 0.611270 2.342556 78 V 0.622505 2.207556 79 V 0.635243 2.521466 80 V 0.640668 2.283228 81 V 0.667164 2.358620 82 V 0.675206 2.460650 83 V 0.678649 2.701695 84 V 0.710876 2.371464 85 V 0.711421 2.257604 86 V 0.768238 2.206870 87 V 0.784684 2.153918 88 V 0.807885 2.693043 89 V 0.810953 2.249206 90 V 0.825025 2.395184 91 V 0.831578 2.609367 92 V 0.845348 2.784450 93 V 0.848274 2.792960 94 V 0.852547 2.492524 95 V 0.864612 2.688592 96 V 0.867536 2.607173 97 V 0.880278 2.586384 98 V 0.899000 2.533280 99 V 0.916035 2.689564 100 V 0.920731 2.403182 101 V 0.933711 2.518244 102 V 0.940893 2.862105 103 V 0.948589 2.797676 104 V 0.963654 2.540155 105 V 1.026824 2.599961 106 V 1.032055 2.802268 107 V 1.087934 2.312708 108 V 1.106549 2.872558 109 V 1.112244 3.112506 110 V 1.160051 2.386132 111 V 1.174788 2.557224 112 V 1.198245 2.562495 113 V 1.213517 2.288455 114 V 1.256047 2.482530 115 V 1.304688 2.609029 116 V 1.330205 2.550721 117 V 1.373060 2.938917 118 V 1.392206 2.868368 119 V 1.485231 2.626407 120 V 1.488909 2.678651 121 V 1.532441 2.725630 122 V 1.583314 2.743486 123 V 1.608998 2.758683 124 V 1.626632 2.900373 125 V 1.638738 2.834856 126 V 1.671435 2.897496 127 V 1.699201 2.985527 128 V 1.712285 3.009308 129 V 1.743289 2.988671 130 V 1.766138 3.038793 131 V 1.771458 3.106109 132 V 1.781175 3.047474 133 V 1.835457 3.347836 134 V 1.837235 3.057169 135 V 1.871272 3.326239 136 V 1.905988 3.274546 137 V 1.925465 3.387341 138 V 1.932741 3.290480 139 V 1.997072 3.524957 140 V 2.011353 3.877188 141 V 2.014799 3.693321 142 V 2.021785 3.390627 143 V 2.051473 3.637607 144 V 2.056798 3.502495 145 V 2.072632 3.515845 146 V 2.096437 3.527795 147 V 2.124976 3.542165 148 V 2.129598 3.629536 149 V 2.187380 3.452638 150 V 2.210558 3.741690 151 V 2.216160 3.874045 152 V 2.244085 3.805899 153 V 2.263053 3.674989 154 V 2.310616 3.759564 155 V 2.366546 3.767895 156 V 2.373210 3.814505 157 V 2.391231 3.785361 158 V 2.412330 3.733800 159 V 2.441141 4.009338 160 V 2.463026 3.895646 161 V 2.468384 3.929048 162 V 2.488338 3.944724 163 V 2.544566 3.988163 164 V 2.572864 4.036117 165 V 2.623855 4.313200 166 V 2.669987 4.162912 167 V 2.676456 4.200246 168 V 2.695471 4.183639 169 V 2.706655 4.236205 170 V 2.726970 4.238458 171 V 2.777135 4.474582 172 V 2.821736 4.340469 173 V 2.825681 4.374270 174 V 2.868957 4.647964 175 V 2.898675 4.626142 176 V 2.926775 4.663693 177 V 2.990720 4.591558 178 V 3.155950 5.126534 179 V 4.018660 10.853937 180 V 4.174555 10.154309 181 V 4.213959 10.609866 182 V 4.268067 10.215063 183 V 4.274133 10.388642 184 V 4.414559 10.638125 185 V 4.428030 10.558973 186 V 4.560062 10.554823 187 V 4.564671 10.637059 188 V 4.712798 11.132479 189 V 5.031561 12.107936 Total kinetic energy from orbitals= 4.960157348950D+02 Exact polarizability: 96.227 0.000 87.399 6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 10.746 0.000 114.203 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.1042 -1.7194 -0.0009 -0.0005 -0.0002 6.7516 Low frequencies --- 109.3010 159.6165 236.6382 Diagonal vibrational polarizability: 12.0948146 3.4687129 9.7937435 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 -- 109.2991 159.6145 236.6375 Red. masses -- 5.2674 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0516 7.8244 4.4608 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 2 6 -0.02 -0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 3 6 0.02 -0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 4 1 0.00 0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 5 1 -0.20 -0.09 -0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 6 1 0.20 -0.09 0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 7 1 0.00 0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 8 8 -0.06 0.04 0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 9 8 0.06 0.04 -0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 10 6 0.08 -0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 11 6 -0.08 -0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 12 1 0.13 -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 -0.13 -0.25 -0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 15 1 -0.14 -0.10 -0.11 0.03 0.01 0.00 0.30 0.01 0.02 16 6 0.02 0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 17 1 0.04 0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 18 6 0.06 -0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 19 1 0.12 -0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 20 6 -0.02 0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 21 1 -0.04 0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 22 6 -0.06 -0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 23 1 -0.12 -0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 4 5 6 A A A Frequencies -- 250.3955 349.9551 366.8607 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0723 1.3644 0.0508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.07 0.00 -0.01 0.00 0.12 0.00 2 6 -0.01 -0.01 -0.01 -0.07 0.01 0.03 -0.05 -0.18 -0.05 3 6 0.01 -0.01 0.01 -0.07 -0.01 0.03 0.05 -0.18 0.05 4 1 0.00 -0.03 0.00 -0.05 0.00 -0.01 0.00 0.04 0.00 5 1 0.02 -0.02 -0.02 -0.11 0.00 0.03 -0.03 -0.28 -0.09 6 1 -0.02 -0.02 0.02 -0.11 0.00 0.03 0.03 -0.28 0.09 7 1 0.00 0.06 0.00 -0.07 0.00 -0.02 0.00 0.31 0.00 8 8 0.04 0.02 -0.05 -0.07 0.00 0.00 0.21 0.03 -0.08 9 8 -0.04 0.02 0.05 -0.07 0.00 0.00 -0.21 0.03 0.08 10 6 0.17 0.01 -0.02 0.12 0.00 0.06 -0.02 -0.05 -0.02 11 6 -0.17 0.01 0.02 0.12 0.00 0.06 0.02 -0.05 0.02 12 1 0.36 -0.17 -0.25 0.18 0.01 -0.08 -0.10 -0.02 0.09 13 1 0.39 0.21 0.18 0.20 0.00 0.19 -0.11 -0.07 -0.15 14 1 -0.36 -0.17 0.25 0.18 -0.01 -0.08 0.10 -0.02 -0.09 15 1 -0.39 0.21 -0.18 0.20 0.00 0.19 0.11 -0.07 0.15 16 6 -0.01 -0.03 0.03 0.08 0.00 -0.13 0.03 0.17 -0.01 17 1 -0.03 -0.03 0.04 0.26 0.00 -0.48 0.08 0.24 -0.02 18 6 0.00 -0.01 -0.01 -0.03 0.00 0.07 0.09 -0.03 -0.04 19 1 -0.01 -0.01 -0.02 -0.04 0.00 0.09 0.32 -0.03 -0.02 20 6 0.01 -0.03 -0.03 0.08 0.00 -0.13 -0.03 0.17 0.01 21 1 0.03 -0.03 -0.04 0.26 0.00 -0.48 -0.08 0.24 0.02 22 6 0.00 -0.01 0.01 -0.03 0.00 0.07 -0.09 -0.03 0.04 23 1 0.01 -0.01 0.02 -0.04 0.00 0.09 -0.32 -0.03 0.02 7 8 9 A A A Frequencies -- 397.2793 489.1146 584.4426 Red. masses -- 4.5427 4.1549 4.1201 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9175 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.13 0.00 0.06 0.00 0.06 0.00 2 6 0.09 0.09 -0.04 0.02 0.00 0.11 0.09 -0.03 0.00 3 6 -0.09 0.09 0.04 0.02 0.00 0.11 -0.09 -0.03 0.00 4 1 0.00 0.01 0.00 0.02 0.00 0.05 0.00 0.02 0.00 5 1 0.18 0.07 -0.06 0.03 -0.03 0.10 0.10 -0.04 0.00 6 1 -0.18 0.07 0.06 0.03 0.03 0.10 -0.10 -0.04 0.00 7 1 0.00 -0.05 0.00 0.15 0.00 0.16 0.00 -0.04 0.00 8 8 -0.08 0.09 -0.04 0.17 0.01 -0.04 -0.06 0.10 -0.05 9 8 0.08 0.09 0.04 0.17 -0.01 -0.04 0.06 0.10 0.05 10 6 0.03 -0.16 -0.09 0.04 0.00 -0.01 0.03 0.09 0.03 11 6 -0.03 -0.16 0.09 0.04 0.00 -0.01 -0.03 0.09 -0.03 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 -0.01 -0.17 0.05 0.19 0.02 -0.29 0.10 0.10 -0.28 15 1 -0.02 -0.09 0.15 0.23 -0.03 0.24 0.14 0.10 0.23 16 6 0.14 -0.02 -0.21 -0.20 0.00 -0.08 0.09 -0.13 0.18 17 1 0.26 0.01 -0.41 -0.13 0.04 -0.16 0.13 0.04 0.35 18 6 0.10 -0.04 -0.10 -0.17 -0.02 0.00 0.19 -0.09 0.02 19 1 0.02 -0.04 0.05 -0.22 -0.03 0.00 0.09 -0.10 -0.12 20 6 -0.14 -0.02 0.21 -0.20 0.00 -0.08 -0.09 -0.13 -0.18 21 1 -0.26 0.01 0.41 -0.13 -0.04 -0.16 -0.13 0.04 -0.35 22 6 -0.10 -0.04 0.10 -0.17 0.02 0.00 -0.19 -0.09 -0.02 23 1 -0.02 -0.04 -0.05 -0.22 0.03 0.00 -0.09 -0.10 0.12 10 11 12 A A A Frequencies -- 621.1105 638.8544 717.0284 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3723 4.0470 37.2624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 2 6 0.05 0.05 -0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 3 6 -0.05 0.05 0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 4 1 0.00 -0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 5 1 0.20 -0.07 -0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 6 1 -0.20 -0.07 0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 7 1 0.00 -0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 8 8 -0.04 0.02 -0.02 0.02 0.00 -0.03 0.01 0.01 0.01 9 8 0.04 0.02 0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 10 6 -0.01 -0.11 -0.14 -0.01 0.05 -0.22 -0.01 0.01 -0.05 11 6 0.01 -0.11 0.14 -0.01 -0.05 -0.22 -0.01 -0.01 -0.05 12 1 -0.07 -0.04 -0.08 0.04 -0.09 -0.21 -0.05 0.01 0.04 13 1 -0.07 -0.09 -0.24 0.07 -0.07 -0.04 -0.06 -0.05 -0.09 14 1 0.07 -0.04 0.08 0.04 0.09 -0.21 -0.05 -0.01 0.04 15 1 0.07 -0.09 0.24 0.07 0.07 -0.04 -0.06 0.05 -0.09 16 6 -0.16 0.06 0.14 0.14 0.01 0.07 -0.04 0.00 0.12 17 1 -0.31 -0.02 0.33 -0.03 -0.19 0.13 0.30 -0.02 -0.60 18 6 -0.02 0.03 -0.13 -0.03 0.30 -0.01 -0.02 0.03 0.02 19 1 -0.02 0.03 0.05 -0.10 0.29 -0.04 -0.03 0.03 0.03 20 6 0.16 0.06 -0.14 0.14 -0.01 0.07 -0.04 0.00 0.12 21 1 0.31 -0.02 -0.33 -0.03 0.19 0.13 0.30 0.02 -0.60 22 6 0.02 0.03 0.13 -0.03 -0.30 -0.01 -0.02 -0.03 0.02 23 1 0.02 0.03 -0.05 -0.10 -0.29 -0.04 -0.03 -0.03 0.03 13 14 15 A A A Frequencies -- 744.0000 793.4588 797.3711 Red. masses -- 9.8953 5.1448 3.9113 Frc consts -- 3.2272 1.9084 1.4652 IR Inten -- 0.2186 5.1106 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 0.04 2 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 0.03 0.11 -0.18 3 6 -0.12 0.17 0.00 0.02 0.20 0.14 0.03 -0.11 -0.18 4 1 0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 0.05 5 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 0.25 -0.13 6 1 -0.03 0.05 0.05 0.00 0.16 0.18 0.17 -0.25 -0.13 7 1 0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 8 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 0.02 0.06 0.03 9 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.03 10 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 -0.03 0.08 0.16 11 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.16 12 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 0.07 -0.02 0.06 13 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 0.08 0.13 0.28 14 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 0.07 0.02 0.06 15 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 0.08 -0.13 0.28 16 6 0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 17 1 0.02 0.01 0.04 0.15 -0.03 0.06 -0.16 -0.15 0.10 18 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 19 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 -0.20 0.20 -0.04 20 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 21 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 -0.16 0.15 0.10 22 6 0.04 0.04 -0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 23 1 0.16 0.04 -0.07 0.22 0.11 -0.06 -0.20 -0.20 -0.04 16 17 18 A A A Frequencies -- 832.7658 835.2465 870.3142 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4249 4.5308 7.1577 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 -0.03 0.00 -0.02 2 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 3 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 5 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 6 1 0.01 0.08 0.00 -0.15 -0.24 0.17 0.01 0.28 -0.02 7 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 8 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 9 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 10 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 11 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 12 1 -0.19 0.34 0.34 0.01 -0.16 0.32 0.11 -0.03 -0.05 13 1 -0.23 -0.28 -0.22 -0.01 -0.16 0.23 0.10 0.31 0.15 14 1 -0.19 -0.34 0.34 -0.01 -0.16 -0.32 0.11 0.03 -0.05 15 1 -0.23 0.28 -0.22 0.01 -0.16 -0.23 0.10 -0.31 0.15 16 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 17 1 -0.07 0.01 -0.02 -0.14 -0.20 -0.13 0.07 -0.01 -0.19 18 6 0.02 0.05 -0.02 0.00 0.11 -0.03 0.04 0.02 -0.10 19 1 0.00 0.05 -0.07 0.03 0.11 -0.13 0.19 0.02 -0.38 20 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 21 1 -0.07 -0.01 -0.02 0.14 -0.20 0.13 0.07 0.01 -0.19 22 6 0.02 -0.05 -0.02 0.00 0.11 0.03 0.04 -0.02 -0.10 23 1 0.00 -0.05 -0.07 -0.03 0.11 0.13 0.19 -0.02 -0.38 19 20 21 A A A Frequencies -- 952.4173 962.5320 964.1261 Red. masses -- 2.2594 2.4479 1.3995 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9626 0.2372 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 2 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 0.02 -0.01 -0.02 3 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 -0.02 -0.01 0.02 4 1 0.00 0.08 0.00 0.02 0.00 0.02 0.00 0.02 0.00 5 1 0.07 0.18 0.19 -0.02 0.02 0.01 0.04 -0.05 -0.03 6 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 -0.04 -0.05 0.03 7 1 0.00 0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 8 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 9 8 0.01 -0.07 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 10 6 0.05 -0.01 -0.02 0.01 0.08 0.01 -0.04 -0.01 0.02 11 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 0.04 -0.01 -0.02 12 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 0.03 -0.01 -0.12 13 1 -0.04 0.00 -0.17 -0.09 -0.07 -0.04 0.05 -0.02 0.15 14 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 -0.03 -0.01 0.12 15 1 0.04 0.00 0.17 -0.09 0.07 -0.04 -0.05 -0.02 -0.15 16 6 -0.07 -0.02 -0.08 0.14 -0.04 0.07 0.09 0.00 -0.07 17 1 -0.35 -0.22 0.19 0.14 -0.05 0.10 -0.20 0.08 0.62 18 6 0.08 0.04 -0.02 -0.13 -0.11 -0.05 -0.03 0.01 -0.01 19 1 0.25 0.05 -0.02 -0.41 -0.12 -0.24 -0.10 0.00 -0.05 20 6 0.07 -0.02 0.08 0.14 0.04 0.07 -0.09 0.00 0.07 21 1 0.35 -0.22 -0.19 0.14 0.05 0.10 0.20 0.08 -0.62 22 6 -0.08 0.04 0.02 -0.13 0.11 -0.05 0.03 0.01 0.01 23 1 -0.25 0.05 0.02 -0.41 0.12 -0.24 0.10 0.00 0.05 22 23 24 A A A Frequencies -- 987.5891 999.4886 1025.1720 Red. masses -- 2.7317 4.8963 4.5445 Frc consts -- 1.5698 2.8819 2.8140 IR Inten -- 37.0452 16.5842 10.8203 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 2 6 0.09 -0.05 0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 3 6 -0.09 -0.05 -0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 4 1 0.00 0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 5 1 0.27 -0.01 0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 6 1 -0.27 -0.01 -0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 7 1 0.00 0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 8 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 9 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 10 6 -0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 11 6 0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 12 1 0.04 -0.06 -0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 13 1 0.08 -0.07 0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 14 1 -0.04 -0.06 0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 15 1 -0.08 -0.07 -0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 16 6 0.06 -0.02 0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 17 1 0.29 0.11 -0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 18 6 -0.05 0.08 -0.05 -0.03 -0.01 -0.01 0.04 0.25 -0.01 19 1 -0.20 0.08 -0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 20 6 -0.06 -0.02 -0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 21 1 -0.29 0.11 0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 22 6 0.05 0.08 0.05 -0.03 0.01 -0.01 -0.04 0.25 0.01 23 1 0.20 0.08 0.12 -0.29 0.01 0.03 -0.11 0.25 0.13 25 26 27 A A A Frequencies -- 1029.8088 1052.1497 1066.6688 Red. masses -- 2.4747 2.1470 3.1895 Frc consts -- 1.5463 1.4003 2.1381 IR Inten -- 8.0642 1.0821 11.8213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 2 6 -0.05 0.10 0.01 -0.07 0.05 0.07 0.16 0.05 0.07 3 6 -0.05 -0.10 0.01 0.07 0.05 -0.07 -0.16 0.05 -0.07 4 1 0.04 0.00 0.01 0.00 -0.07 0.00 0.00 0.10 0.00 5 1 -0.12 0.41 0.13 -0.09 0.17 0.12 -0.02 0.05 0.06 6 1 -0.12 -0.41 0.13 0.09 0.17 -0.12 0.02 0.05 -0.06 7 1 -0.02 0.00 -0.04 0.00 0.01 0.00 0.00 0.06 0.00 8 8 0.02 0.02 0.01 0.00 0.01 0.02 0.11 0.05 0.07 9 8 0.02 -0.02 0.01 0.00 0.01 -0.02 -0.11 0.05 -0.07 10 6 -0.01 0.18 -0.06 0.02 -0.02 0.07 -0.12 0.00 0.01 11 6 -0.01 -0.18 -0.06 -0.02 -0.02 -0.07 0.12 0.00 -0.01 12 1 0.03 0.15 -0.10 0.02 -0.11 0.14 0.07 -0.08 -0.30 13 1 0.01 0.36 -0.14 -0.01 -0.12 0.09 0.12 0.06 0.33 14 1 0.03 -0.15 -0.10 -0.02 -0.11 -0.14 -0.07 -0.08 0.30 15 1 0.01 -0.36 -0.14 0.01 -0.12 -0.09 -0.12 0.06 -0.33 16 6 -0.04 0.01 -0.03 0.00 0.04 0.03 -0.04 -0.02 0.02 17 1 0.06 0.20 0.06 0.10 0.18 0.05 -0.09 -0.17 -0.10 18 6 0.08 -0.05 0.07 -0.01 -0.05 -0.16 0.10 0.00 -0.02 19 1 0.04 -0.04 0.00 -0.02 -0.06 -0.54 0.35 0.01 -0.01 20 6 -0.04 -0.01 -0.03 0.00 0.04 -0.03 0.04 -0.02 -0.02 21 1 0.06 -0.20 0.06 -0.10 0.18 -0.05 0.09 -0.17 0.10 22 6 0.08 0.05 0.07 0.01 -0.05 0.16 -0.10 0.00 0.02 23 1 0.04 0.04 0.00 0.02 -0.06 0.54 -0.35 0.01 0.01 28 29 30 A A A Frequencies -- 1092.5907 1117.5005 1138.1681 Red. masses -- 2.8445 2.7901 2.1712 Frc consts -- 2.0007 2.0529 1.6571 IR Inten -- 24.3541 12.6018 130.2870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.00 -0.10 0.00 0.07 0.00 0.19 2 6 -0.11 0.13 0.06 0.15 -0.04 0.12 0.08 0.04 0.02 3 6 -0.11 -0.13 0.06 -0.15 -0.04 -0.12 0.08 -0.04 0.02 4 1 0.10 0.00 0.03 0.00 0.11 0.00 0.40 0.00 0.21 5 1 0.00 0.18 0.08 0.13 -0.22 0.04 0.02 -0.27 -0.11 6 1 0.00 -0.18 0.08 -0.13 -0.22 -0.04 0.02 0.27 -0.11 7 1 -0.03 0.00 -0.07 0.00 0.04 0.00 -0.04 0.00 -0.24 8 8 0.04 0.02 0.00 0.07 0.04 0.05 -0.09 -0.03 -0.09 9 8 0.04 -0.02 0.00 -0.07 0.04 -0.05 -0.09 0.03 -0.09 10 6 0.02 -0.10 0.07 0.12 0.00 -0.02 0.00 0.02 -0.01 11 6 0.02 0.10 0.07 -0.12 0.00 0.02 0.00 -0.02 -0.01 12 1 0.04 -0.34 0.21 -0.07 0.09 0.27 0.01 -0.06 0.06 13 1 0.02 0.11 -0.08 -0.10 -0.12 -0.27 0.02 0.14 -0.07 14 1 0.04 0.34 0.21 0.07 0.09 -0.27 0.01 0.06 0.06 15 1 0.02 -0.11 -0.08 0.10 -0.12 0.27 0.02 -0.14 -0.07 16 6 -0.01 -0.01 0.03 0.00 0.03 -0.01 -0.02 0.01 -0.01 17 1 0.18 0.17 -0.05 0.03 0.08 0.01 0.13 0.27 0.08 18 6 0.06 -0.03 -0.16 -0.09 0.01 0.01 0.02 0.01 0.01 19 1 -0.26 -0.04 -0.24 -0.40 0.00 0.04 -0.29 0.01 0.15 20 6 -0.01 0.01 0.03 0.00 0.03 0.01 -0.02 -0.01 -0.01 21 1 0.18 -0.17 -0.05 -0.03 0.08 -0.01 0.13 -0.27 0.08 22 6 0.06 0.03 -0.16 0.09 0.01 -0.01 0.02 -0.01 0.01 23 1 -0.26 0.04 -0.24 0.40 0.00 -0.04 -0.29 -0.01 0.15 31 32 33 A A A Frequencies -- 1155.0875 1169.3512 1191.2056 Red. masses -- 1.2974 1.0812 2.0010 Frc consts -- 1.0199 0.8711 1.6729 IR Inten -- 26.5184 8.3623 110.9973 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.09 0.01 0.00 -0.03 0.21 0.00 -0.04 2 6 -0.02 -0.04 -0.03 -0.02 0.01 0.00 0.05 0.05 0.03 3 6 -0.02 0.04 -0.03 -0.02 -0.01 0.00 0.05 -0.05 0.03 4 1 -0.29 0.00 -0.12 -0.09 0.00 -0.04 -0.49 0.00 -0.13 5 1 0.04 -0.23 -0.11 0.07 -0.23 -0.10 -0.07 0.18 0.08 6 1 0.04 0.23 -0.11 0.07 0.23 -0.10 -0.07 -0.18 0.08 7 1 0.11 0.00 0.26 0.04 0.00 0.09 0.36 0.00 0.62 8 8 0.02 0.01 0.04 0.01 0.01 0.01 -0.11 0.00 -0.02 9 8 0.02 -0.01 0.04 0.01 -0.01 0.01 -0.11 0.00 -0.02 10 6 0.00 0.01 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 11 6 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 12 1 0.01 -0.11 0.08 0.01 0.01 0.02 0.00 -0.04 0.04 13 1 0.00 0.05 -0.04 -0.01 0.34 -0.25 0.01 -0.04 0.04 14 1 0.01 0.11 0.08 0.01 -0.01 0.02 0.00 0.04 0.04 15 1 0.00 -0.05 -0.04 -0.01 -0.34 -0.25 0.01 0.04 0.04 16 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 17 1 0.22 0.43 0.14 -0.16 -0.30 -0.08 -0.05 -0.10 -0.04 18 6 -0.01 0.02 0.03 0.01 -0.02 -0.02 0.02 -0.01 -0.02 19 1 -0.24 0.02 0.02 -0.15 -0.02 0.32 0.00 -0.01 -0.09 20 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 0.01 0.00 21 1 0.22 -0.43 0.14 -0.16 0.30 -0.08 -0.05 0.10 -0.04 22 6 -0.01 -0.02 0.03 0.01 0.02 -0.02 0.02 0.01 -0.02 23 1 -0.24 -0.02 0.02 -0.15 0.02 0.32 0.00 0.01 -0.09 34 35 36 A A A Frequencies -- 1208.3861 1219.2515 1268.6856 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3836 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 2 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 3 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 4 1 -0.06 0.00 -0.02 0.00 0.69 0.00 0.00 -0.01 0.00 5 1 0.06 -0.05 -0.02 -0.02 0.07 0.03 0.05 0.15 0.03 6 1 0.06 0.05 -0.02 0.02 0.07 -0.03 -0.05 0.15 -0.03 7 1 0.03 0.00 0.05 0.00 -0.71 0.00 0.00 0.03 0.00 8 8 0.00 0.01 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 10 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 11 6 -0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 12 1 -0.02 0.40 -0.34 0.00 0.00 0.01 -0.04 0.40 -0.13 13 1 -0.01 -0.02 0.05 0.01 -0.01 0.01 -0.04 -0.39 0.10 14 1 -0.02 -0.40 -0.34 0.00 0.00 -0.01 0.04 0.40 0.13 15 1 -0.01 0.02 0.05 -0.01 -0.01 -0.01 0.04 -0.39 -0.10 16 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 -0.01 0.01 17 1 0.13 0.21 0.02 0.00 0.00 0.00 0.02 -0.02 0.01 18 6 0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 0.01 19 1 0.20 0.03 0.31 0.00 0.00 -0.04 0.34 0.01 -0.06 20 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 21 1 0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 22 6 0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 0.01 -0.01 23 1 0.20 -0.03 0.31 0.00 0.00 0.04 -0.34 0.01 0.06 37 38 39 A A A Frequencies -- 1289.1731 1303.4491 1326.1214 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0142 0.5971 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 2 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 0.01 0.03 0.02 3 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 -0.01 0.03 -0.02 4 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 5 1 -0.19 -0.29 -0.16 -0.11 0.23 0.04 -0.33 -0.26 -0.09 6 1 -0.19 0.29 -0.16 0.11 0.23 -0.04 0.33 -0.26 0.09 7 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 8 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 9 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 10 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 0.01 -0.01 -0.01 11 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 -0.01 -0.01 0.01 12 1 0.00 0.10 -0.15 -0.02 -0.27 0.17 -0.01 0.23 -0.15 13 1 0.03 -0.30 0.31 0.03 -0.10 0.05 0.00 -0.21 0.11 14 1 0.00 -0.10 -0.15 0.02 -0.27 -0.17 0.01 0.23 0.15 15 1 0.03 0.30 0.31 -0.03 -0.10 -0.05 0.00 -0.21 -0.11 16 6 -0.03 -0.03 0.00 -0.01 0.02 -0.01 -0.02 0.03 0.00 17 1 -0.08 -0.14 -0.07 -0.04 -0.04 -0.02 -0.11 -0.13 -0.05 18 6 0.11 -0.02 0.02 -0.02 0.00 0.11 0.08 -0.01 0.01 19 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.53 -0.33 -0.02 -0.14 20 6 -0.03 0.03 0.00 0.01 0.02 0.01 0.02 0.03 0.00 21 1 -0.08 0.14 -0.07 0.04 -0.04 0.02 0.11 -0.13 0.05 22 6 0.11 0.02 0.02 0.02 0.00 -0.11 -0.08 -0.01 -0.01 23 1 -0.27 0.03 -0.08 0.04 -0.02 0.53 0.33 -0.02 0.14 40 41 42 A A A Frequencies -- 1338.2107 1348.1798 1372.8883 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.01 -0.07 -0.03 0.01 0.03 0.01 0.00 0.12 0.00 3 6 0.01 -0.07 0.03 -0.01 0.03 -0.01 0.00 -0.12 0.00 4 1 0.00 -0.18 0.00 0.00 0.07 0.00 0.01 0.00 0.00 5 1 0.13 0.43 0.17 0.07 -0.14 -0.06 -0.06 -0.34 -0.19 6 1 -0.13 0.43 -0.17 -0.07 -0.14 0.06 -0.06 0.34 -0.19 7 1 0.00 -0.13 0.00 0.00 0.05 0.00 0.02 0.00 0.04 8 8 0.02 0.02 0.02 0.00 -0.01 0.00 0.01 0.02 0.01 9 8 -0.02 0.02 -0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 10 6 0.00 -0.02 0.03 0.00 -0.07 0.06 0.01 0.05 -0.02 11 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 0.01 -0.05 -0.02 12 1 0.01 0.15 -0.12 0.00 0.18 -0.17 0.01 -0.19 0.20 13 1 -0.02 0.05 -0.05 -0.03 0.37 -0.29 0.00 -0.08 0.06 14 1 -0.01 0.15 0.12 0.00 0.18 0.17 0.01 0.19 0.20 15 1 0.02 0.05 0.05 0.03 0.37 0.29 0.00 0.08 0.06 16 6 0.02 0.04 0.01 0.03 0.02 0.01 0.02 0.01 0.01 17 1 -0.13 -0.22 -0.07 -0.07 -0.15 -0.04 0.03 0.03 0.03 18 6 0.05 0.01 -0.01 -0.04 0.01 0.05 -0.09 -0.05 -0.01 19 1 -0.34 0.00 0.04 0.14 0.00 -0.35 0.47 -0.04 0.00 20 6 -0.02 0.04 -0.01 -0.03 0.02 -0.01 0.02 -0.01 0.01 21 1 0.13 -0.22 0.07 0.07 -0.15 0.04 0.03 -0.03 0.03 22 6 -0.05 0.01 0.01 0.04 0.01 -0.05 -0.09 0.05 -0.01 23 1 0.34 0.00 -0.04 -0.14 0.00 0.35 0.47 0.04 0.00 43 44 45 A A A Frequencies -- 1379.6287 1394.4730 1397.2945 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2746 0.2831 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.06 -0.02 0.01 -0.06 0.02 0.02 0.03 -0.05 0.00 3 6 -0.06 0.02 0.01 0.06 0.02 -0.02 0.03 0.05 0.00 4 1 0.00 0.00 0.00 0.00 -0.17 0.00 -0.01 0.00 0.00 5 1 0.57 0.06 0.04 0.51 -0.13 -0.05 -0.42 0.14 0.09 6 1 0.57 -0.06 0.04 -0.51 -0.13 0.05 -0.42 -0.14 0.09 7 1 0.02 0.00 0.03 0.00 -0.20 0.00 -0.02 0.00 -0.04 8 8 -0.01 -0.02 -0.02 0.02 0.01 0.03 0.01 0.00 0.01 9 8 -0.01 0.02 -0.02 -0.02 0.01 -0.03 0.01 0.00 0.01 10 6 -0.01 0.06 -0.02 -0.01 -0.01 -0.01 0.00 0.06 -0.01 11 6 -0.01 -0.06 -0.02 0.01 -0.01 0.01 0.00 -0.06 -0.01 12 1 0.01 -0.13 0.10 -0.01 0.10 -0.10 -0.01 -0.14 0.19 13 1 0.02 -0.20 0.21 0.02 -0.08 0.07 0.03 -0.11 0.15 14 1 0.01 0.13 0.10 0.01 0.10 0.10 -0.01 0.14 0.19 15 1 0.02 0.20 0.21 -0.02 -0.08 -0.07 0.03 0.11 0.15 16 6 0.00 -0.01 0.00 -0.07 -0.03 -0.04 0.01 0.01 0.01 17 1 0.00 -0.02 0.00 0.10 0.26 0.05 0.02 0.02 0.00 18 6 0.02 -0.03 -0.02 0.07 0.01 0.06 -0.01 0.00 -0.08 19 1 -0.03 -0.03 0.21 -0.12 0.00 -0.19 -0.08 0.01 0.43 20 6 0.00 0.01 0.00 0.07 -0.03 0.04 0.01 -0.01 0.01 21 1 0.00 0.02 0.00 -0.10 0.26 -0.05 0.02 -0.02 0.00 22 6 0.02 0.03 -0.02 -0.07 0.01 -0.06 -0.01 0.00 -0.08 23 1 -0.03 0.03 0.21 0.12 0.00 0.19 -0.08 -0.01 0.43 46 47 48 A A A Frequencies -- 1410.5433 1458.0942 1523.1321 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2594 1.1219 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 2 6 -0.05 0.04 0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 3 6 0.05 0.04 -0.03 0.05 -0.02 0.01 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 5 1 0.35 -0.20 -0.07 0.18 0.08 0.03 0.01 0.00 0.00 6 1 -0.35 -0.20 0.07 -0.18 0.08 -0.03 -0.01 0.00 0.00 7 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 9 8 0.00 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 10 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 11 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 12 1 0.01 -0.16 0.11 0.00 -0.01 0.00 -0.29 0.27 0.32 13 1 0.01 -0.16 0.11 0.00 -0.01 0.01 0.32 0.24 0.28 14 1 -0.01 -0.16 -0.11 0.00 -0.01 0.00 0.29 0.27 -0.32 15 1 -0.01 -0.16 -0.11 0.00 -0.01 -0.01 -0.32 0.24 -0.28 16 6 0.08 0.06 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 17 1 -0.20 -0.42 -0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 18 6 -0.02 -0.05 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 19 1 0.05 -0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 20 6 -0.08 0.06 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 21 1 0.20 -0.42 0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 22 6 0.02 -0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 23 1 -0.05 -0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 -0.01 49 50 51 A A A Frequencies -- 1540.9173 1590.5916 1688.6068 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4808 4.9318 1.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 4 1 -0.11 0.00 -0.02 0.70 0.00 0.07 0.00 0.00 0.00 5 1 0.03 0.00 0.00 -0.01 0.00 0.01 0.04 -0.03 0.00 6 1 0.03 0.00 0.00 -0.01 0.00 0.01 0.04 0.03 0.00 7 1 -0.02 0.00 -0.11 0.13 0.00 0.67 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 11 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 12 1 -0.29 0.26 0.31 -0.05 0.05 0.04 -0.04 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 -0.29 -0.26 0.31 -0.05 -0.05 0.04 -0.04 -0.01 0.06 15 1 0.32 -0.24 0.27 0.05 -0.03 0.04 0.04 0.00 0.05 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 0.46 0.02 17 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 -0.19 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 19 1 0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 -0.07 -0.13 20 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 -0.46 0.02 21 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 -0.19 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 23 1 0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 0.07 -0.13 52 53 54 A A A Frequencies -- 2982.4013 3066.3933 3068.2546 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0787 IR Inten -- 101.8215 16.5042 90.0594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 4 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 5 1 0.00 -0.01 0.01 0.00 -0.03 0.07 0.00 -0.04 0.10 6 1 0.00 0.01 0.01 0.00 -0.03 -0.07 0.00 0.04 0.10 7 1 0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 -0.24 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 12 1 -0.01 0.00 -0.01 -0.40 -0.16 -0.19 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.40 -0.17 -0.26 0.02 -0.01 -0.01 14 1 -0.01 0.00 -0.01 0.40 -0.16 0.19 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.40 -0.17 0.26 0.02 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 55 56 57 A A A Frequencies -- 3073.4931 3076.0750 3087.0939 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7475 33.7046 75.0294 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 0.01 0.00 0.00 2 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 3 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 5 1 0.01 -0.26 0.64 0.00 0.02 -0.04 0.01 -0.24 0.57 6 1 -0.01 -0.26 -0.64 0.00 -0.02 -0.04 0.01 0.24 0.57 7 1 0.00 0.00 0.00 0.05 0.00 -0.01 -0.14 0.00 0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 11 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 12 1 0.06 0.02 0.03 0.40 0.16 0.19 0.07 0.03 0.04 13 1 -0.06 0.03 0.04 -0.38 0.16 0.24 -0.09 0.04 0.06 14 1 -0.06 0.02 -0.03 0.40 -0.16 0.19 0.07 -0.03 0.04 15 1 0.06 0.03 -0.04 -0.38 -0.16 0.24 -0.09 -0.04 0.06 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 18 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 19 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 22 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 23 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 58 59 60 A A A Frequencies -- 3095.8756 3099.6183 3100.3883 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2338 0.1987 5.4771 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 -0.01 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.05 0.13 0.00 0.00 0.01 0.00 0.12 -0.29 6 1 0.00 -0.05 -0.13 0.00 0.00 -0.01 0.00 -0.12 -0.29 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 11 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 0.01 -0.01 12 1 -0.08 -0.03 -0.04 0.43 0.18 0.22 0.11 0.04 0.05 13 1 0.05 -0.02 -0.03 0.37 -0.17 -0.26 -0.09 0.04 0.06 14 1 0.08 -0.03 0.04 -0.43 0.18 -0.22 0.11 -0.04 0.05 15 1 -0.05 -0.02 0.03 -0.37 -0.17 0.25 -0.09 -0.04 0.06 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.04 0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 0.02 18 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 19 1 0.02 -0.68 0.01 0.00 -0.03 0.00 -0.02 0.61 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.04 0.03 0.02 0.00 0.00 0.00 0.03 0.03 0.02 22 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 23 1 -0.02 -0.68 -0.01 0.00 -0.03 0.00 -0.02 -0.61 -0.01 61 62 63 A A A Frequencies -- 3119.0319 3183.2190 3205.5096 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4639 8.3749 31.6061 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 0.00 0.00 4 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 6 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.07 0.00 0.00 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 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 17 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.40 0.26 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 20 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 21 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.208191528.166281667.70054 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18098 1.08217 Zero-point vibrational energy 525834.0 (Joules/Mol) 125.67735 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.26 229.65 340.47 360.26 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.31 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.70 1571.99 1607.83 1637.57 1661.91 1682.43 1713.88 1738.60 1754.23 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.28 1984.98 2006.33 2010.39 2029.45 2097.87 2191.44 2217.03 2288.50 2429.53 4291.00 4411.85 4414.53 4422.07 4425.78 4441.63 4454.27 4459.65 4460.76 4487.59 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.554 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848552D-77 -77.071322 -177.463277 Total V=0 0.112384D+16 15.050706 34.655530 Vib (Bot) 0.212648D-90 -90.672338 -208.780775 Vib (Bot) 1 0.187414D+01 0.272803 0.628152 Vib (Bot) 2 0.126674D+01 0.102686 0.236444 Vib (Bot) 3 0.829875D+00 -0.080987 -0.186480 Vib (Bot) 4 0.779308D+00 -0.108291 -0.249349 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640129 Vib (Bot) 6 0.497323D+00 -0.303362 -0.698517 Vib (Bot) 7 0.449534D+00 -0.347237 -0.799544 Vib (Bot) 8 0.339254D+00 -0.469475 -1.081007 Vib (Bot) 9 0.259570D+00 -0.585746 -1.348730 Vib (V=0) 0.281636D+02 1.449689 3.338032 Vib (V=0) 1 0.243969D+01 0.387335 0.891873 Vib (V=0) 2 0.186184D+01 0.269944 0.621568 Vib (V=0) 3 0.146886D+01 0.166981 0.384487 Vib (V=0) 4 0.142592D+01 0.154094 0.354814 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120522D+01 0.081065 0.186659 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099148 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733437 13.201727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225264 -0.000000228 0.000206483 2 6 0.000053534 0.000088732 -0.000019117 3 6 0.000053553 -0.000088794 -0.000018984 4 1 -0.000059390 0.000000058 -0.000115449 5 1 0.000019488 -0.000013562 0.000027521 6 1 0.000019440 0.000013484 0.000027570 7 1 -0.000093592 -0.000000052 -0.000026234 8 8 -0.000072588 -0.000089002 -0.000084029 9 8 -0.000072783 0.000089316 -0.000083809 10 6 -0.000002679 -0.000059577 0.000022007 11 6 -0.000002728 0.000059581 0.000021863 12 1 -0.000042932 0.000008695 -0.000009822 13 1 0.000010224 0.000010791 0.000020236 14 1 -0.000042923 -0.000008708 -0.000009760 15 1 0.000010232 -0.000010817 0.000020256 16 6 0.000069648 0.000046264 0.000038261 17 1 0.000000663 0.000008602 -0.000004469 18 6 -0.000071585 -0.000032911 -0.000027040 19 1 0.000000223 -0.000013124 0.000003850 20 6 0.000069616 -0.000046234 0.000038249 21 1 0.000000671 -0.000008606 -0.000004480 22 6 -0.000071587 0.000032975 -0.000026925 23 1 0.000000232 0.000013118 0.000003822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225264 RMS 0.000057710 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109123 RMS 0.000024735 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09872 0.10192 Eigenvalues --- 0.10742 0.11117 0.11252 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26824 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 71.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052936 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R2 2.07300 -0.00008 0.00000 -0.00037 -0.00037 2.07262 R3 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R4 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R5 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R6 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R7 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R10 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R11 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R12 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R13 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R14 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R15 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R16 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R17 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R18 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R19 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R20 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R21 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R22 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R23 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R24 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R25 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 A1 1.90873 0.00006 0.00000 0.00086 0.00086 1.90958 A2 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A3 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A4 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A5 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A6 1.89053 0.00000 0.00000 -0.00026 -0.00026 1.89027 A7 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A8 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A9 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A10 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A11 1.91032 0.00001 0.00000 -0.00003 -0.00003 1.91030 A12 1.98785 0.00001 0.00000 0.00040 0.00040 1.98825 A13 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A14 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A15 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A16 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A17 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A18 1.98785 0.00001 0.00000 0.00041 0.00041 1.98825 A19 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A20 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A21 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A22 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A23 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A24 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A25 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A26 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A27 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A28 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A29 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A30 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A31 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A32 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A33 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A34 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A35 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A36 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A37 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A38 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A39 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A40 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A41 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A42 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A43 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A44 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A45 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A46 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A47 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A48 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A49 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A50 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 D1 1.78128 -0.00004 0.00000 -0.00266 -0.00266 1.77862 D2 -2.40325 0.00002 0.00000 -0.00180 -0.00180 -2.40504 D3 -0.33347 0.00000 0.00000 -0.00223 -0.00223 -0.33571 D4 -1.78128 0.00004 0.00000 0.00265 0.00265 -1.77862 D5 2.40325 -0.00002 0.00000 0.00179 0.00179 2.40504 D6 0.33348 0.00000 0.00000 0.00223 0.00223 0.33571 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.02123 -0.00001 0.00000 -0.00025 -0.00025 2.02097 D9 -2.12164 0.00000 0.00000 0.00015 0.00015 -2.12149 D10 -2.02122 0.00001 0.00000 0.00024 0.00024 -2.02097 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 2.14032 0.00001 0.00000 0.00040 0.00040 2.14072 D13 2.12165 0.00000 0.00000 -0.00016 -0.00016 2.12149 D14 -2.14031 -0.00001 0.00000 -0.00041 -0.00041 -2.14072 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.19967 0.00000 0.00000 -0.00133 -0.00133 -0.20101 D17 -2.27792 0.00000 0.00000 -0.00119 -0.00119 -2.27911 D18 1.89046 -0.00001 0.00000 -0.00128 -0.00128 1.88918 D19 1.05298 -0.00001 0.00000 -0.00009 -0.00009 1.05290 D20 -0.97520 0.00000 0.00000 -0.00015 -0.00015 -0.97534 D21 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D22 -3.08303 -0.00001 0.00000 -0.00024 -0.00024 -3.08327 D23 1.17197 -0.00001 0.00000 -0.00030 -0.00030 1.17167 D24 -0.96322 0.00000 0.00000 -0.00024 -0.00024 -0.96346 D25 -0.99111 -0.00002 0.00000 -0.00023 -0.00023 -0.99134 D26 -3.01929 -0.00002 0.00000 -0.00029 -0.00029 -3.01958 D27 1.12870 -0.00001 0.00000 -0.00023 -0.00023 1.12847 D28 0.19966 0.00000 0.00000 0.00134 0.00134 0.20101 D29 2.27791 0.00000 0.00000 0.00120 0.00120 2.27911 D30 -1.89047 0.00001 0.00000 0.00129 0.00129 -1.88918 D31 -1.05299 0.00001 0.00000 0.00009 0.00009 -1.05290 D32 0.97519 0.00000 0.00000 0.00015 0.00015 0.97534 D33 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D34 3.08303 0.00001 0.00000 0.00025 0.00025 3.08327 D35 -1.17198 0.00001 0.00000 0.00031 0.00031 -1.17167 D36 0.96322 0.00000 0.00000 0.00025 0.00025 0.96346 D37 0.99110 0.00002 0.00000 0.00024 0.00024 0.99134 D38 3.01929 0.00002 0.00000 0.00030 0.00030 3.01958 D39 -1.12870 0.00001 0.00000 0.00024 0.00024 -1.12847 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.07756 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D42 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D43 -2.07756 0.00001 0.00000 0.00016 0.00016 -2.07740 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D46 2.10575 0.00000 0.00000 0.00005 0.00005 2.10580 D47 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -1.05258 -0.00001 0.00000 0.00001 0.00001 -1.05257 D50 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D51 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D52 1.07839 0.00001 0.00000 0.00023 0.00023 1.07862 D53 3.08730 0.00001 0.00000 0.00024 0.00024 3.08754 D54 -1.03274 0.00000 0.00000 0.00018 0.00018 -1.03256 D55 3.11003 -0.00001 0.00000 -0.00015 -0.00015 3.10988 D56 -1.16424 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D57 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D58 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D59 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D60 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D61 -1.07838 -0.00001 0.00000 -0.00023 -0.00023 -1.07862 D62 -3.08730 -0.00001 0.00000 -0.00024 -0.00024 -3.08754 D63 1.03275 0.00000 0.00000 -0.00018 -0.00018 1.03256 D64 -3.11003 0.00001 0.00000 0.00015 0.00015 -3.10988 D65 1.16424 0.00000 0.00000 0.00014 0.00014 1.16438 D66 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D67 -2.12767 0.00002 0.00000 0.00042 0.00042 -2.12724 D68 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11840 D69 -0.02378 0.00000 0.00000 0.00031 0.00031 -0.02348 D70 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D71 -1.00824 -0.00001 0.00000 -0.00002 -0.00002 -1.00827 D72 3.13291 0.00000 0.00000 0.00013 0.00013 3.13305 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D75 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D78 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D79 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D80 2.12767 -0.00002 0.00000 -0.00042 -0.00042 2.12724 D81 -2.11824 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D82 0.02378 0.00000 0.00000 -0.00031 -0.00031 0.02348 Item Value Threshold Converged? 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THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 10 minutes 20.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 13:14:10 2017.