Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11704. 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 12-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Endo\endoprod_GS _631G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.76567 -1.30229 0.09371 C 2.07855 -0.77274 -0.54851 C 2.0783 0.77381 -0.54794 C 0.76529 1.30246 0.09474 C 0.64917 0.67021 1.46587 C 0.64936 -0.67115 1.46534 H 0.74909 -2.40837 0.13902 H 2.94308 -1.15543 0.0224 H 2.94274 1.15635 0.02323 H 0.74839 2.40851 0.14092 H 0.57562 1.30875 2.33152 H 0.57599 -1.31039 2.33048 C -0.39051 -0.77905 -0.80193 C -0.39077 0.77959 -0.80128 H -0.37197 -1.23286 -1.81049 H -0.37243 1.23425 -1.80947 H 2.18934 -1.16446 -1.57337 H 2.18893 1.16632 -1.57251 C -2.28507 -0.00053 0.34292 O -1.68312 -1.15249 -0.2776 O -1.68347 1.15217 -0.27656 H -3.34928 -0.00057 0.06897 H -2.06388 -0.00098 1.42016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5545 estimate D2E/DX2 ! ! R2 R(1,6) 1.5143 estimate D2E/DX2 ! ! R3 R(1,7) 1.1071 estimate D2E/DX2 ! ! R4 R(1,13) 1.5533 estimate D2E/DX2 ! ! R5 R(2,3) 1.5466 estimate D2E/DX2 ! ! R6 R(2,8) 1.1045 estimate D2E/DX2 ! ! R7 R(2,17) 1.1027 estimate D2E/DX2 ! ! R8 R(3,4) 1.5545 estimate D2E/DX2 ! ! R9 R(3,9) 1.1045 estimate D2E/DX2 ! ! R10 R(3,18) 1.1028 estimate D2E/DX2 ! ! R11 R(4,5) 1.5143 estimate D2E/DX2 ! ! R12 R(4,10) 1.1071 estimate D2E/DX2 ! ! R13 R(4,14) 1.5533 estimate D2E/DX2 ! ! R14 R(5,6) 1.3414 estimate D2E/DX2 ! ! R15 R(5,11) 1.0782 estimate D2E/DX2 ! ! R16 R(6,12) 1.0782 estimate D2E/DX2 ! ! R17 R(13,14) 1.5586 estimate D2E/DX2 ! ! R18 R(13,15) 1.1061 estimate D2E/DX2 ! ! R19 R(13,20) 1.444 estimate D2E/DX2 ! ! R20 R(14,16) 1.1061 estimate D2E/DX2 ! ! R21 R(14,21) 1.444 estimate D2E/DX2 ! ! R22 R(19,20) 1.4403 estimate D2E/DX2 ! ! R23 R(19,21) 1.4403 estimate D2E/DX2 ! ! R24 R(19,22) 1.0989 estimate D2E/DX2 ! ! R25 R(19,23) 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.2832 estimate D2E/DX2 ! ! A2 A(2,1,7) 111.7087 estimate D2E/DX2 ! ! A3 A(2,1,13) 106.0024 estimate D2E/DX2 ! ! A4 A(6,1,7) 112.2195 estimate D2E/DX2 ! ! A5 A(6,1,13) 108.9473 estimate D2E/DX2 ! ! A6 A(7,1,13) 110.4254 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.8989 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.2386 estimate D2E/DX2 ! ! A9 A(1,2,17) 110.353 estimate D2E/DX2 ! ! A10 A(3,2,8) 110.269 estimate D2E/DX2 ! ! A11 A(3,2,17) 110.8291 estimate D2E/DX2 ! ! A12 A(8,2,17) 106.1815 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.8992 estimate D2E/DX2 ! ! A14 A(2,3,9) 110.2691 estimate D2E/DX2 ! ! A15 A(2,3,18) 110.829 estimate D2E/DX2 ! ! A16 A(4,3,9) 109.2386 estimate D2E/DX2 ! ! A17 A(4,3,18) 110.3528 estimate D2E/DX2 ! ! A18 A(9,3,18) 106.1816 estimate D2E/DX2 ! ! A19 A(3,4,5) 107.2839 estimate D2E/DX2 ! ! A20 A(3,4,10) 111.7086 estimate D2E/DX2 ! ! A21 A(3,4,14) 106.0026 estimate D2E/DX2 ! ! A22 A(5,4,10) 112.2195 estimate D2E/DX2 ! ! A23 A(5,4,14) 108.9464 estimate D2E/DX2 ! ! A24 A(10,4,14) 110.4256 estimate D2E/DX2 ! ! A25 A(4,5,6) 114.6543 estimate D2E/DX2 ! ! A26 A(4,5,11) 119.0068 estimate D2E/DX2 ! ! A27 A(6,5,11) 126.3389 estimate D2E/DX2 ! ! A28 A(1,6,5) 114.6544 estimate D2E/DX2 ! ! A29 A(1,6,12) 119.0068 estimate D2E/DX2 ! ! A30 A(5,6,12) 126.3388 estimate D2E/DX2 ! ! A31 A(1,13,14) 109.6785 estimate D2E/DX2 ! ! A32 A(1,13,15) 112.0282 estimate D2E/DX2 ! ! A33 A(1,13,20) 111.7041 estimate D2E/DX2 ! ! A34 A(14,13,15) 114.2464 estimate D2E/DX2 ! ! A35 A(14,13,20) 104.9699 estimate D2E/DX2 ! ! A36 A(15,13,20) 103.8857 estimate D2E/DX2 ! ! A37 A(4,14,13) 109.6784 estimate D2E/DX2 ! ! A38 A(4,14,16) 112.0284 estimate D2E/DX2 ! ! A39 A(4,14,21) 111.7038 estimate D2E/DX2 ! ! A40 A(13,14,16) 114.2463 estimate D2E/DX2 ! ! A41 A(13,14,21) 104.9699 estimate D2E/DX2 ! ! A42 A(16,14,21) 103.8859 estimate D2E/DX2 ! ! A43 A(20,19,21) 106.2749 estimate D2E/DX2 ! ! A44 A(20,19,22) 107.2962 estimate D2E/DX2 ! ! A45 A(20,19,23) 109.7332 estimate D2E/DX2 ! ! A46 A(21,19,22) 107.2964 estimate D2E/DX2 ! ! A47 A(21,19,23) 109.7329 estimate D2E/DX2 ! ! A48 A(22,19,23) 116.0388 estimate D2E/DX2 ! ! A49 A(13,20,19) 108.8874 estimate D2E/DX2 ! ! A50 A(14,21,19) 108.8878 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.7452 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 66.3555 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -177.267 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -178.1222 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -57.0215 estimate D2E/DX2 ! ! D6 D(7,1,2,17) 59.356 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 61.5498 estimate D2E/DX2 ! ! D8 D(13,1,2,8) -177.3495 estimate D2E/DX2 ! ! D9 D(13,1,2,17) -60.972 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 57.6541 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -122.3529 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -179.2835 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 0.7095 estimate D2E/DX2 ! ! D14 D(13,1,6,5) -56.6807 estimate D2E/DX2 ! ! D15 D(13,1,6,12) 123.3123 estimate D2E/DX2 ! ! D16 D(2,1,13,14) -61.4071 estimate D2E/DX2 ! ! D17 D(2,1,13,15) 66.5576 estimate D2E/DX2 ! ! D18 D(2,1,13,20) -177.3588 estimate D2E/DX2 ! ! D19 D(6,1,13,14) 53.7583 estimate D2E/DX2 ! ! D20 D(6,1,13,15) -178.277 estimate D2E/DX2 ! ! D21 D(6,1,13,20) -62.1934 estimate D2E/DX2 ! ! D22 D(7,1,13,14) 177.4338 estimate D2E/DX2 ! ! D23 D(7,1,13,15) -54.6015 estimate D2E/DX2 ! ! D24 D(7,1,13,20) 61.4821 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.0025 estimate D2E/DX2 ! ! D26 D(1,2,3,9) 120.4823 estimate D2E/DX2 ! ! D27 D(1,2,3,18) -122.237 estimate D2E/DX2 ! ! D28 D(8,2,3,4) -120.4772 estimate D2E/DX2 ! ! D29 D(8,2,3,9) 0.0027 estimate D2E/DX2 ! ! D30 D(8,2,3,18) 117.2833 estimate D2E/DX2 ! ! D31 D(17,2,3,4) 122.2422 estimate D2E/DX2 ! ! D32 D(17,2,3,9) -117.2779 estimate D2E/DX2 ! ! D33 D(17,2,3,18) 0.0027 estimate D2E/DX2 ! ! D34 D(2,3,4,5) 54.7418 estimate D2E/DX2 ! ! D35 D(2,3,4,10) 178.1191 estimate D2E/DX2 ! ! D36 D(2,3,4,14) -61.5527 estimate D2E/DX2 ! ! D37 D(9,3,4,5) -66.3591 estimate D2E/DX2 ! ! D38 D(9,3,4,10) 57.0182 estimate D2E/DX2 ! ! D39 D(9,3,4,14) 177.3465 estimate D2E/DX2 ! ! D40 D(18,3,4,5) 177.2634 estimate D2E/DX2 ! ! D41 D(18,3,4,10) -59.3592 estimate D2E/DX2 ! ! D42 D(18,3,4,14) 60.969 estimate D2E/DX2 ! ! D43 D(3,4,5,6) -57.6545 estimate D2E/DX2 ! ! D44 D(3,4,5,11) 122.3535 estimate D2E/DX2 ! ! D45 D(10,4,5,6) 179.2828 estimate D2E/DX2 ! ! D46 D(10,4,5,11) -0.7092 estimate D2E/DX2 ! ! D47 D(14,4,5,6) 56.6805 estimate D2E/DX2 ! ! D48 D(14,4,5,11) -123.3116 estimate D2E/DX2 ! ! D49 D(3,4,14,13) 61.4033 estimate D2E/DX2 ! ! D50 D(3,4,14,16) -66.5613 estimate D2E/DX2 ! ! D51 D(3,4,14,21) 177.3548 estimate D2E/DX2 ! ! D52 D(5,4,14,13) -53.7625 estimate D2E/DX2 ! ! D53 D(5,4,14,16) 178.2728 estimate D2E/DX2 ! ! D54 D(5,4,14,21) 62.189 estimate D2E/DX2 ! ! D55 D(10,4,14,13) -177.4375 estimate D2E/DX2 ! ! D56 D(10,4,14,16) 54.5979 estimate D2E/DX2 ! ! D57 D(10,4,14,21) -61.486 estimate D2E/DX2 ! ! D58 D(4,5,6,1) 0.0009 estimate D2E/DX2 ! ! D59 D(4,5,6,12) -179.9915 estimate D2E/DX2 ! ! D60 D(11,5,6,1) 179.9923 estimate D2E/DX2 ! ! D61 D(11,5,6,12) -0.0001 estimate D2E/DX2 ! ! D62 D(1,13,14,4) 0.0029 estimate D2E/DX2 ! ! D63 D(1,13,14,16) 126.7254 estimate D2E/DX2 ! ! D64 D(1,13,14,21) -120.1406 estimate D2E/DX2 ! ! D65 D(15,13,14,4) -126.7194 estimate D2E/DX2 ! ! D66 D(15,13,14,16) 0.003 estimate D2E/DX2 ! ! D67 D(15,13,14,21) 113.137 estimate D2E/DX2 ! ! D68 D(20,13,14,4) 120.1469 estimate D2E/DX2 ! ! D69 D(20,13,14,16) -113.1307 estimate D2E/DX2 ! ! D70 D(20,13,14,21) 0.0033 estimate D2E/DX2 ! ! D71 D(1,13,20,19) 103.9811 estimate D2E/DX2 ! ! D72 D(14,13,20,19) -14.8087 estimate D2E/DX2 ! ! D73 D(15,13,20,19) -135.0727 estimate D2E/DX2 ! ! D74 D(4,14,21,19) -103.9864 estimate D2E/DX2 ! ! D75 D(13,14,21,19) 14.8032 estimate D2E/DX2 ! ! D76 D(16,14,21,19) 135.0673 estimate D2E/DX2 ! ! D77 D(21,19,20,13) 24.3018 estimate D2E/DX2 ! ! D78 D(22,19,20,13) 138.8403 estimate D2E/DX2 ! ! D79 D(23,19,20,13) -94.2789 estimate D2E/DX2 ! ! D80 D(20,19,21,14) -24.2995 estimate D2E/DX2 ! ! D81 D(22,19,21,14) -138.8378 estimate D2E/DX2 ! ! D82 D(23,19,21,14) 94.2814 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765673 -1.302286 0.093709 2 6 0 2.078548 -0.772742 -0.548513 3 6 0 2.078303 0.773808 -0.547937 4 6 0 0.765290 1.302464 0.094735 5 6 0 0.649172 0.670210 1.465870 6 6 0 0.649358 -0.671145 1.465340 7 1 0 0.749086 -2.408371 0.139023 8 1 0 2.943081 -1.155432 0.022404 9 1 0 2.942742 1.156347 0.023225 10 1 0 0.748385 2.408508 0.140920 11 1 0 0.575622 1.308749 2.331517 12 1 0 0.575987 -1.310387 2.330484 13 6 0 -0.390513 -0.779045 -0.801925 14 6 0 -0.390770 0.779591 -0.801276 15 1 0 -0.371966 -1.232864 -1.810492 16 1 0 -0.372426 1.234254 -1.809466 17 1 0 2.189344 -1.164461 -1.573373 18 1 0 2.188927 1.166323 -1.572512 19 6 0 -2.285068 -0.000529 0.342918 20 8 0 -1.683122 -1.152485 -0.277595 21 8 0 -1.683473 1.152170 -0.276560 22 1 0 -3.349277 -0.000571 0.068969 23 1 0 -2.063882 -0.000976 1.420157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554512 0.000000 3 C 2.538676 1.546550 0.000000 4 C 2.604750 2.538680 1.554512 0.000000 5 C 2.405647 2.860588 2.471551 1.514345 0.000000 6 C 1.514345 2.471540 2.860604 2.405646 1.341355 7 H 1.107137 2.217083 3.516389 3.711135 3.353829 8 H 2.183519 1.104452 2.189771 3.284701 3.267810 9 H 3.284733 2.189772 1.104453 2.183520 2.752820 10 H 3.711135 3.516391 2.217081 1.107137 2.187925 11 H 3.444039 3.858233 3.291727 2.244818 1.078187 12 H 2.244818 3.291713 3.858255 3.444038 2.162332 13 C 1.553289 2.482039 2.927612 2.544123 2.885165 14 C 2.544125 2.927654 2.482043 1.553289 2.496677 15 H 2.219239 2.794516 3.409486 3.369144 3.924151 16 H 3.369181 3.409591 2.794555 2.219241 3.477015 17 H 2.196588 1.102750 2.195617 3.300944 3.869773 18 H 3.300905 2.195616 1.102751 2.196586 3.442200 19 C 3.326214 4.520189 4.520202 3.326270 3.212581 20 O 2.481311 3.790483 4.234620 3.487137 3.435329 21 O 3.487086 4.234625 3.790483 2.481308 2.951200 22 H 4.316004 5.517138 5.517142 4.316043 4.288225 23 H 3.385152 4.650915 4.650955 3.385249 2.795218 6 7 8 9 10 6 C 0.000000 7 H 2.187925 0.000000 8 H 2.752774 2.529243 0.000000 9 H 3.267879 4.187213 2.311779 0.000000 10 H 3.353827 4.816879 4.187171 2.529222 0.000000 11 H 2.162332 4.319039 4.124203 3.309788 2.457241 12 H 1.078187 2.457241 3.309740 4.124288 4.319038 13 C 2.496691 2.199721 3.454567 3.941726 3.513764 14 C 2.885143 3.513764 3.941741 3.454569 2.199722 15 H 3.477025 2.537555 3.788805 4.478631 4.280512 16 H 3.924149 4.280551 4.478720 3.788821 2.537537 17 H 3.442193 2.560069 1.764853 2.915970 4.216784 18 H 3.869768 4.216744 2.915999 1.764855 2.560085 19 C 3.212540 3.878836 5.363774 5.363820 3.878930 20 O 2.951266 2.768837 4.635921 5.178785 4.332211 21 O 3.435228 4.332148 5.178746 4.635920 2.768864 22 H 4.288193 4.753839 6.397628 6.397660 4.753911 23 H 2.795146 3.917862 5.325050 5.325138 3.918023 11 12 13 14 15 11 H 0.000000 12 H 2.619136 0.000000 13 C 3.887256 3.320908 0.000000 14 C 3.320890 3.887229 1.558636 0.000000 15 H 4.951157 4.248801 1.106121 2.251410 0.000000 16 H 4.248774 4.951148 2.251408 1.106120 2.467118 17 H 4.895818 4.226620 2.720173 3.321515 2.573172 18 H 4.226639 4.895819 3.321411 2.720148 3.517230 19 C 3.721865 3.721798 2.346506 2.346515 3.133015 20 O 4.238757 3.454068 1.444028 2.382715 2.018753 21 O 3.453997 4.238635 2.382718 1.444030 3.124322 22 H 4.715747 4.715694 3.181000 3.180997 3.730322 23 H 3.084305 3.084179 2.888460 2.888486 3.849314 16 17 18 19 20 16 H 0.000000 17 H 3.517419 0.000000 18 H 2.573187 2.330784 0.000000 19 C 3.132993 5.004725 5.004702 0.000000 20 O 3.124272 4.083525 4.695364 1.440270 0.000000 21 O 2.018758 4.695446 4.083525 1.440272 2.304655 22 H 3.730275 5.893068 5.893030 1.098903 2.055015 23 H 3.849322 5.329620 5.329638 1.099712 2.086459 21 22 23 21 O 0.000000 22 H 2.055019 0.000000 23 H 2.086458 1.864926 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724265 1.302371 0.099208 2 6 0 -2.040020 0.773325 -0.537507 3 6 0 -2.040031 -0.773225 -0.537607 4 6 0 -0.724314 -1.302379 0.099095 5 6 0 -0.602105 -0.670744 1.469986 6 6 0 -0.602069 0.670611 1.470042 7 1 0 -0.707296 2.408433 0.144931 8 1 0 -2.901988 1.155908 0.037345 9 1 0 -2.902033 -1.155871 0.037156 10 1 0 -0.707392 -2.408446 0.144724 11 1 0 -0.524883 -1.309673 2.335025 12 1 0 -0.524815 1.309463 2.335137 13 6 0 0.427912 0.779330 -0.801694 14 6 0 0.427911 -0.779306 -0.801726 15 1 0 0.405038 1.233593 -1.809972 16 1 0 0.405090 -1.233525 -1.810024 17 1 0 -2.155224 1.165510 -1.561703 18 1 0 -2.155193 -1.165274 -1.561861 19 6 0 2.327317 0.000000 0.334527 20 8 0 1.722860 1.152327 -0.282849 21 8 0 1.722830 -1.152328 -0.282821 22 1 0 3.390320 -0.000014 0.055935 23 1 0 2.110836 0.000013 1.412722 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267718 1.1685060 1.0611437 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.368663061519 2.461124101166 0.187475316627 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.368663061519 2.461124101166 0.187475316627 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.368663061519 2.461124101166 0.187475316627 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.368663061519 2.461124101166 0.187475316627 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.855079352069 1.461371773956 -1.015741832054 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.855079352069 1.461371773956 -1.015741832054 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.855079352069 1.461371773956 -1.015741832054 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.855079352069 1.461371773956 -1.015741832054 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.855100515219 -1.461184410060 -1.015930538044 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 -3.855100515219 -1.461184410060 -1.015930538044 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 -3.855100515219 -1.461184410060 -1.015930538044 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.855100515219 -1.461184410060 -1.015930538044 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.368754249434 -2.461140473123 0.187263337001 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.368754249434 -2.461140473123 0.187263337001 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.368754249434 -2.461140473123 0.187263337001 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.368754249434 -2.461140473123 0.187263337001 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.137813304432 -1.267522391292 2.777871345160 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.137813304432 -1.267522391292 2.777871345160 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.137813304432 -1.267522391292 2.777871345160 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.137813304432 -1.267522391292 2.777871345160 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.137745135016 1.267271424792 2.777977304227 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.137745135016 1.267271424792 2.777977304227 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.137745135016 1.267271424792 2.777977304227 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.137745135016 1.267271424792 2.777977304227 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.336594975501 4.551278994614 0.273880681946 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.336594975501 4.551278994614 0.273880681946 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.483963284910 2.184349655277 0.070572664248 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.483963284910 2.184349655277 0.070572664248 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -5.484046697577 -2.184279841521 0.070215217015 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -5.484046697577 -2.184279841521 0.070215217015 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.336777346203 -4.551303922623 0.273488076838 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.336777346203 -4.551303922623 0.273488076838 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.991885484192 -2.474924008668 4.412558068806 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.991885484192 -2.474924008668 4.412558068806 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.991755791595 2.474526162957 4.412768533472 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.991755791595 2.474526162957 4.412768533472 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 0.808636539944 1.472720385063 -1.514981556821 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 0.808636539944 1.472720385063 -1.514981556821 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 0.808636539944 1.472720385063 -1.514981556821 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 0.808636539944 1.472720385063 -1.514981556821 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 0.808634834933 -1.472675090541 -1.515042378243 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 C14 Shell 42 SP 3 bf 119 - 122 0.808634834933 -1.472675090541 -1.515042378243 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 C14 Shell 43 SP 1 bf 123 - 126 0.808634834933 -1.472675090541 -1.515042378243 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 0.808634834933 -1.472675090541 -1.515042378243 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 0.765410841439 2.331152676017 -3.420351430361 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 0.765410841439 2.331152676017 -3.420351430361 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 0.765508669122 -2.331025163610 -3.420450565356 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 0.765508669122 -2.331025163610 -3.420450565356 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -4.072782782152 2.202494370389 -2.951190846714 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -4.072782782152 2.202494370389 -2.951190846714 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -4.072724475424 -2.202049425056 -2.951489019087 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -4.072724475424 -2.202049425056 -2.951489019087 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 4.397991390036 0.000000923148 0.632164993092 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 C19 Shell 54 SP 3 bf 142 - 145 4.397991390036 0.000000923148 0.632164993092 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 C19 Shell 55 SP 1 bf 146 - 149 4.397991390036 0.000000923148 0.632164993092 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 4.397991390036 0.000000923148 0.632164993092 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.255734042118 2.177582635398 -0.534507368787 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.255734042118 2.177582635398 -0.534507368787 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.255734042118 2.177582635398 -0.534507368787 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.255734042118 2.177582635398 -0.534507368787 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.255677323493 -2.177584634390 -0.534454643665 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 O21 Shell 62 SP 3 bf 172 - 175 3.255677323493 -2.177584634390 -0.534454643665 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 O21 Shell 63 SP 1 bf 176 - 179 3.255677323493 -2.177584634390 -0.534454643665 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.255677323493 -2.177584634390 -0.534454643665 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.406775671038 -0.000026039454 0.105701486954 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.406775671038 -0.000026039454 0.105701486954 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 3.988901847719 0.000025074951 2.669657286185 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 3.988901847719 0.000025074951 2.669657286185 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3251925338 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.580882948 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14341 -19.14341 -10.27084 -10.23984 -10.23966 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18921 -10.18902 -10.18417 Alpha occ. eigenvalues -- -10.18334 -1.06213 -0.97497 -0.86205 -0.74931 Alpha occ. eigenvalues -- -0.74898 -0.74083 -0.63563 -0.60866 -0.59304 Alpha occ. eigenvalues -- -0.59198 -0.52567 -0.49640 -0.49606 -0.47689 Alpha occ. eigenvalues -- -0.46104 -0.43033 -0.42454 -0.41245 -0.39978 Alpha occ. eigenvalues -- -0.38817 -0.38000 -0.37525 -0.34913 -0.34164 Alpha occ. eigenvalues -- -0.31703 -0.30652 -0.30442 -0.26326 -0.25403 Alpha occ. eigenvalues -- -0.23235 Alpha virt. eigenvalues -- 0.01468 0.07639 0.09035 0.11844 0.12077 Alpha virt. eigenvalues -- 0.13778 0.13863 0.14086 0.15927 0.16032 Alpha virt. eigenvalues -- 0.16431 0.18113 0.18331 0.19331 0.20293 Alpha virt. eigenvalues -- 0.20967 0.22028 0.22515 0.23252 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28705 0.30589 0.34317 0.40802 Alpha virt. eigenvalues -- 0.41241 0.48272 0.50676 0.52664 0.53342 Alpha virt. eigenvalues -- 0.53511 0.56045 0.56511 0.58060 0.59860 Alpha virt. eigenvalues -- 0.60460 0.61546 0.63617 0.64232 0.65557 Alpha virt. eigenvalues -- 0.68553 0.68664 0.70677 0.73107 0.74867 Alpha virt. eigenvalues -- 0.79250 0.80391 0.81909 0.82142 0.84062 Alpha virt. eigenvalues -- 0.84230 0.85033 0.85248 0.85973 0.86771 Alpha virt. eigenvalues -- 0.88533 0.89105 0.90073 0.91519 0.93324 Alpha virt. eigenvalues -- 0.94717 0.95287 0.97205 0.98272 1.01667 Alpha virt. eigenvalues -- 1.06267 1.10864 1.11564 1.14425 1.17304 Alpha virt. eigenvalues -- 1.19073 1.21368 1.26268 1.28326 1.30325 Alpha virt. eigenvalues -- 1.39400 1.39412 1.47837 1.49006 1.50907 Alpha virt. eigenvalues -- 1.58493 1.62197 1.64351 1.68466 1.70449 Alpha virt. eigenvalues -- 1.70814 1.71068 1.74884 1.75290 1.76006 Alpha virt. eigenvalues -- 1.80422 1.82677 1.83050 1.86329 1.86749 Alpha virt. eigenvalues -- 1.92176 1.95441 1.96234 1.96547 1.98437 Alpha virt. eigenvalues -- 2.02636 2.03306 2.05960 2.06032 2.10103 Alpha virt. eigenvalues -- 2.10361 2.13483 2.20944 2.21952 2.22757 Alpha virt. eigenvalues -- 2.24036 2.27063 2.28975 2.30037 2.36046 Alpha virt. eigenvalues -- 2.39337 2.40484 2.43587 2.43839 2.46783 Alpha virt. eigenvalues -- 2.47801 2.54199 2.59407 2.61405 2.65754 Alpha virt. eigenvalues -- 2.66278 2.69368 2.69570 2.70079 2.74804 Alpha virt. eigenvalues -- 2.77566 2.84213 2.86888 2.89192 2.92692 Alpha virt. eigenvalues -- 2.97424 3.13483 4.00047 4.17344 4.18038 Alpha virt. eigenvalues -- 4.26847 4.30004 4.42923 4.43135 4.56418 Alpha virt. eigenvalues -- 4.56631 4.71887 4.98220 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14341 -19.14341 -10.27084 -10.23984 -10.23966 1 1 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 2 2S 0.00007 0.00006 0.00020 -0.00024 0.00047 3 2PX 0.00005 0.00004 -0.00003 -0.00007 -0.00021 4 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 5 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 6 3S 0.00013 -0.00005 -0.00135 0.00343 -0.00606 7 3PX -0.00026 -0.00030 -0.00021 0.00181 -0.00276 8 3PY 0.00005 0.00015 0.00074 -0.00048 0.00162 9 3PZ -0.00011 -0.00023 -0.00046 -0.00055 0.00019 10 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 11 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 12 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 13 4XY 0.00002 0.00002 0.00003 -0.00002 0.00008 14 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 15 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 16 2 C 1S 0.00003 0.00002 -0.00001 -0.00007 0.00007 17 2S 0.00012 0.00008 -0.00005 -0.00016 0.00019 18 2PX 0.00003 0.00002 0.00000 -0.00010 0.00014 19 2PY 0.00001 -0.00002 0.00002 0.00002 0.00004 20 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 21 3S -0.00072 -0.00038 0.00020 0.00045 -0.00043 22 3PX -0.00046 -0.00020 0.00024 0.00041 -0.00083 23 3PY 0.00007 -0.00008 -0.00011 0.00009 -0.00040 24 3PZ 0.00012 0.00000 -0.00002 -0.00040 0.00080 25 4XX 0.00001 0.00001 0.00003 0.00001 0.00000 26 4YY 0.00003 0.00004 -0.00002 -0.00005 0.00008 27 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 28 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00003 29 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 30 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 31 3 C 1S -0.00002 0.00003 -0.00001 -0.00007 -0.00007 32 2S -0.00009 0.00011 -0.00005 -0.00016 -0.00019 33 2PX -0.00003 0.00003 0.00000 -0.00010 -0.00014 34 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 35 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 36 3S 0.00059 -0.00057 0.00020 0.00045 0.00043 37 3PX 0.00039 -0.00031 0.00024 0.00041 0.00083 38 3PY 0.00009 0.00006 0.00011 -0.00009 -0.00040 39 3PZ -0.00011 0.00003 -0.00002 -0.00039 -0.00080 40 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 41 4YY -0.00002 0.00004 -0.00002 -0.00005 -0.00008 42 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 43 4XY 0.00000 0.00002 0.00001 -0.00002 0.00003 44 4XZ 0.00001 -0.00001 0.00002 -0.00004 -0.00005 45 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 46 4 C 1S -0.00001 0.00001 0.00005 0.00134 0.00132 47 2S -0.00005 0.00007 0.00020 -0.00023 -0.00047 48 2PX -0.00004 0.00006 -0.00003 -0.00007 0.00021 49 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 50 2PZ -0.00001 0.00001 0.00000 -0.00001 -0.00030 51 3S -0.00014 -0.00002 -0.00135 0.00342 0.00606 52 3PX 0.00017 -0.00036 -0.00021 0.00180 0.00276 53 3PY 0.00000 -0.00016 -0.00074 0.00048 0.00162 54 3PZ 0.00005 -0.00026 -0.00046 -0.00055 -0.00019 55 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 56 4YY -0.00003 0.00002 0.00002 -0.00012 -0.00021 57 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 58 4XY 0.00001 -0.00003 -0.00003 0.00002 0.00008 59 4XZ -0.00002 0.00001 -0.00003 0.00006 0.00006 60 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 61 5 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 62 2S -0.00002 -0.00006 -0.00013 -0.00027 -0.00058 63 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00004 64 2PY 0.00000 -0.00004 -0.00004 -0.00007 0.00006 65 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 66 3S 0.00020 0.00021 0.00100 -0.00004 0.00294 67 3PX 0.00003 0.00002 0.00004 -0.00002 0.00005 68 3PY 0.00008 0.00006 -0.00010 0.00043 0.00226 69 3PZ -0.00007 -0.00018 -0.00052 -0.00039 -0.00102 70 4XX -0.00004 -0.00001 -0.00011 -0.00009 -0.00016 71 4YY -0.00004 0.00001 -0.00005 -0.00009 -0.00020 72 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 73 4XY 0.00002 -0.00001 -0.00001 0.00006 0.00009 74 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 75 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 76 6 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 77 2S 0.00000 -0.00006 -0.00013 -0.00027 0.00058 78 2PX 0.00004 0.00001 -0.00006 -0.00001 -0.00004 79 2PY 0.00001 0.00004 0.00004 0.00007 0.00006 80 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 81 3S -0.00013 0.00026 0.00100 -0.00004 -0.00294 82 3PX -0.00003 0.00003 0.00004 -0.00002 -0.00005 83 3PY 0.00006 -0.00008 0.00010 -0.00043 0.00226 84 3PZ 0.00001 -0.00020 -0.00052 -0.00039 0.00102 85 4XX 0.00004 -0.00002 -0.00011 -0.00009 0.00016 86 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 87 4ZZ 0.00003 -0.00001 -0.00002 -0.00008 0.00015 88 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 89 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 90 4YZ 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 91 7 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 92 2S -0.00004 -0.00005 -0.00021 0.00004 -0.00002 93 8 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 94 2S -0.00014 -0.00004 0.00009 0.00041 -0.00059 95 9 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 96 2S 0.00012 -0.00008 0.00009 0.00041 0.00059 97 10 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 98 2S 0.00002 -0.00006 -0.00021 0.00004 0.00002 99 11 H 1S 0.00000 0.00000 0.00001 0.00009 0.00009 100 2S 0.00000 0.00009 0.00000 0.00027 0.00062 101 12 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 102 2S 0.00002 0.00008 0.00000 0.00027 -0.00062 103 13 C 1S 0.00001 -0.00001 -0.00021 0.70295 -0.70187 104 2S 0.00011 0.00012 -0.00042 0.03510 -0.03640 105 2PX 0.00027 0.00016 -0.00001 0.00037 -0.00025 106 2PY 0.00010 0.00008 0.00015 -0.00010 -0.00003 107 2PZ 0.00011 0.00005 -0.00003 0.00039 -0.00046 108 3S -0.00168 -0.00089 0.00126 -0.01066 0.02554 109 3PX -0.00141 -0.00053 0.00063 0.00022 0.00000 110 3PY -0.00032 -0.00034 -0.00049 -0.00072 -0.00484 111 3PZ -0.00040 0.00000 0.00087 -0.00159 0.00468 112 4XX 0.00021 0.00011 0.00008 -0.00614 0.00584 113 4YY 0.00010 0.00000 -0.00008 -0.00640 0.00577 114 4ZZ 0.00005 0.00002 -0.00008 -0.00608 0.00568 115 4XY 0.00007 0.00007 -0.00004 0.00005 0.00001 116 4XZ 0.00006 0.00004 0.00013 0.00006 -0.00004 117 4YZ 0.00003 0.00004 -0.00001 -0.00012 -0.00001 118 14 C 1S -0.00001 0.00000 -0.00021 0.70152 0.70331 119 2S -0.00007 0.00015 -0.00042 0.03502 0.03647 120 2PX -0.00021 0.00023 -0.00001 0.00037 0.00025 121 2PY 0.00008 -0.00011 -0.00015 0.00010 -0.00003 122 2PZ -0.00009 0.00008 -0.00003 0.00038 0.00046 123 3S 0.00137 -0.00132 0.00126 -0.01061 -0.02557 124 3PX 0.00121 -0.00089 0.00063 0.00022 0.00000 125 3PY -0.00022 0.00041 0.00049 0.00073 -0.00484 126 3PZ 0.00038 -0.00011 0.00087 -0.00158 -0.00469 127 4XX -0.00018 0.00016 0.00008 -0.00613 -0.00586 128 4YY -0.00009 0.00003 -0.00008 -0.00639 -0.00578 129 4ZZ -0.00005 0.00003 -0.00008 -0.00606 -0.00570 130 4XY 0.00005 -0.00008 0.00004 -0.00005 0.00001 131 4XZ -0.00005 0.00006 0.00013 0.00006 0.00004 132 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00001 133 15 H 1S 0.00009 0.00007 0.00005 -0.00019 -0.00013 134 2S 0.00001 0.00010 0.00024 0.00151 -0.00098 135 16 H 1S -0.00006 0.00009 0.00005 -0.00019 0.00013 136 2S 0.00002 0.00010 0.00024 0.00150 0.00098 137 17 H 1S 0.00006 0.00003 -0.00003 -0.00005 0.00010 138 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 139 18 H 1S -0.00005 0.00004 -0.00003 -0.00005 -0.00010 140 2S -0.00003 0.00004 0.00000 -0.00036 -0.00049 141 19 C 1S 0.00000 0.00003 0.99308 0.00008 0.00000 142 2S 0.00005 0.00033 0.04860 -0.00070 0.00000 143 2PX -0.00002 -0.00017 -0.00070 0.00006 0.00000 144 2PY 0.00041 -0.00006 0.00000 0.00000 0.00018 145 2PZ -0.00003 -0.00021 -0.00055 -0.00008 0.00000 146 3S -0.00040 -0.00291 -0.01440 0.00286 0.00000 147 3PX 0.00008 0.00056 0.00115 -0.00175 0.00000 148 3PY -0.00109 0.00015 0.00000 0.00000 0.00002 149 3PZ 0.00011 0.00078 0.00023 -0.00023 0.00000 150 4XX 0.00002 0.00012 -0.00870 0.00004 0.00000 151 4YY 0.00006 0.00040 -0.00876 -0.00007 0.00000 152 4ZZ 0.00002 0.00013 -0.00873 -0.00012 0.00000 153 4XY -0.00014 0.00002 0.00000 0.00000 -0.00001 154 4XZ 0.00001 0.00009 -0.00003 0.00019 0.00000 155 4YZ -0.00018 0.00003 0.00000 0.00000 0.00002 156 20 O 1S 0.79175 0.59884 -0.00010 -0.00007 0.00018 157 2S 0.02048 0.01554 -0.00015 -0.00012 0.00066 158 2PX -0.00027 -0.00020 -0.00009 0.00008 -0.00006 159 2PY -0.00064 -0.00046 0.00002 0.00000 -0.00002 160 2PZ 0.00008 0.00008 -0.00005 0.00006 0.00001 161 3S 0.01048 0.00790 0.00201 0.00123 -0.00547 162 3PX -0.00038 -0.00013 0.00064 -0.00060 0.00151 163 3PY -0.00026 -0.00037 -0.00003 0.00034 0.00063 164 3PZ -0.00009 -0.00005 0.00033 -0.00035 0.00000 165 4XX -0.00657 -0.00495 -0.00025 -0.00036 0.00055 166 4YY -0.00657 -0.00503 -0.00052 -0.00004 0.00048 167 4ZZ -0.00655 -0.00494 -0.00010 -0.00017 0.00041 168 4XY 0.00001 -0.00001 0.00015 -0.00008 0.00009 169 4XZ -0.00001 -0.00004 -0.00016 -0.00020 0.00026 170 4YZ 0.00003 0.00001 0.00023 0.00000 0.00009 171 21 O 1S -0.59883 0.79176 -0.00010 -0.00007 -0.00018 172 2S -0.01547 0.02053 -0.00015 -0.00012 -0.00066 173 2PX 0.00021 -0.00027 -0.00009 0.00008 0.00006 174 2PY -0.00049 0.00062 -0.00002 0.00000 -0.00002 175 2PZ -0.00006 0.00010 -0.00005 0.00006 -0.00001 176 3S -0.00794 0.01046 0.00201 0.00122 0.00548 177 3PX 0.00033 -0.00023 0.00064 -0.00060 -0.00151 178 3PY -0.00015 0.00042 0.00003 -0.00034 0.00063 179 3PZ 0.00007 -0.00007 0.00033 -0.00035 0.00000 180 4XX 0.00497 -0.00655 -0.00025 -0.00036 -0.00056 181 4YY 0.00495 -0.00663 -0.00052 -0.00004 -0.00048 182 4ZZ 0.00495 -0.00654 -0.00010 -0.00017 -0.00041 183 4XY 0.00001 0.00001 -0.00015 0.00008 0.00009 184 4XZ 0.00000 -0.00004 -0.00016 -0.00020 -0.00026 185 4YZ 0.00003 -0.00002 -0.00023 0.00000 0.00009 186 22 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0.00716 169 4XZ 0.00326 170 4YZ 0.00528 171 21 O 1S 1.99239 172 2S 0.89556 173 2PX 0.87845 174 2PY 0.95676 175 2PZ 1.06443 176 3S 1.03008 177 3PX 0.48959 178 3PY 0.57319 179 3PZ 0.63252 180 4XX 0.00534 181 4YY -0.00317 182 4ZZ -0.01075 183 4XY 0.00716 184 4XZ 0.00326 185 4YZ 0.00528 186 22 H 1S 0.53900 187 2S 0.31550 188 23 H 1S 0.53928 189 2S 0.32577 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078515 0.324297 -0.043317 0.006104 -0.042518 0.358568 2 C 0.324297 5.119550 0.350678 -0.043318 -0.031482 -0.031749 3 C -0.043317 0.350678 5.119549 0.324298 -0.031747 -0.031483 4 C 0.006104 -0.043318 0.324298 5.078516 0.358564 -0.042518 5 C -0.042518 -0.031482 -0.031747 0.358564 4.947432 0.660129 6 C 0.358568 -0.031749 -0.031483 -0.042518 0.660129 4.947437 7 H 0.369027 -0.035479 0.005141 0.000120 0.005949 -0.036214 8 H -0.025619 0.365785 -0.031498 0.001584 0.002186 -0.004828 9 H 0.001585 -0.031498 0.365785 -0.025618 -0.004828 0.002185 10 H 0.000120 0.005141 -0.035480 0.369027 -0.036214 0.005949 11 H 0.005174 -0.000074 0.003128 -0.044150 0.369097 -0.046760 12 H -0.044150 0.003128 -0.000074 0.005174 -0.046760 0.369097 13 C 0.340550 -0.036217 -0.015272 -0.047066 -0.027335 -0.026575 14 C -0.047066 -0.015272 -0.036217 0.340552 -0.026576 -0.027333 15 H -0.057089 0.000321 0.000282 0.002811 0.000678 0.005473 16 H 0.002811 0.000282 0.000321 -0.057089 0.005474 0.000678 17 H -0.035466 0.360644 -0.033266 0.001163 0.000989 0.005331 18 H 0.001162 -0.033266 0.360645 -0.035468 0.005331 0.000989 19 C -0.000416 -0.000066 -0.000066 -0.000415 -0.000393 -0.000393 20 O -0.050773 0.002981 0.000216 0.000027 -0.001077 0.005840 21 O 0.000026 0.000216 0.002981 -0.050775 0.005842 -0.001078 22 H -0.000392 0.000013 0.000013 -0.000392 0.000430 0.000430 23 H 0.002862 -0.000108 -0.000108 0.002862 0.001983 0.001986 7 8 9 10 11 12 1 C 0.369027 -0.025619 0.001585 0.000120 0.005174 -0.044150 2 C -0.035479 0.365785 -0.031498 0.005141 -0.000074 0.003128 3 C 0.005141 -0.031498 0.365785 -0.035480 0.003128 -0.000074 4 C 0.000120 0.001584 -0.025618 0.369027 -0.044150 0.005174 5 C 0.005949 0.002186 -0.004828 -0.036214 0.369097 -0.046760 6 C -0.036214 -0.004828 0.002185 0.005949 -0.046760 0.369097 7 H 0.605003 -0.002446 -0.000131 0.000002 -0.000128 -0.005897 8 H -0.002446 0.590315 -0.010913 -0.000131 -0.000019 0.000595 9 H -0.000131 -0.010913 0.590314 -0.002446 0.000595 -0.000019 10 H 0.000002 -0.000131 -0.002446 0.605004 -0.005897 -0.000128 11 H -0.000128 -0.000019 0.000595 -0.005897 0.589151 -0.006060 12 H -0.005897 0.000595 -0.000019 -0.000128 -0.006060 0.589152 13 C -0.035641 0.003855 0.000212 0.005010 0.000099 0.002319 14 C 0.005010 0.000212 0.003855 -0.035641 0.002319 0.000099 15 H -0.003872 -0.000217 0.000020 -0.000146 0.000017 -0.000168 16 H -0.000145 0.000020 -0.000217 -0.003872 -0.000168 0.000017 17 H -0.001911 -0.037340 0.004490 -0.000145 0.000019 -0.000189 18 H -0.000145 0.004490 -0.037340 -0.001910 -0.000189 0.000019 19 C -0.000357 0.000002 0.000002 -0.000357 -0.000154 -0.000154 20 O 0.000559 -0.000063 0.000001 -0.000059 -0.000030 0.000196 21 O -0.000059 0.000001 -0.000063 0.000559 0.000196 -0.000030 22 H -0.000002 0.000000 0.000000 -0.000002 -0.000003 -0.000003 23 H 0.000105 0.000002 0.000002 0.000105 0.000413 0.000413 13 14 15 16 17 18 1 C 0.340550 -0.047066 -0.057089 0.002811 -0.035466 0.001162 2 C -0.036217 -0.015272 0.000321 0.000282 0.360644 -0.033266 3 C -0.015272 -0.036217 0.000282 0.000321 -0.033266 0.360645 4 C -0.047066 0.340552 0.002811 -0.057089 0.001163 -0.035468 5 C -0.027335 -0.026576 0.000678 0.005474 0.000989 0.005331 6 C -0.026575 -0.027333 0.005473 0.000678 0.005331 0.000989 7 H -0.035641 0.005010 -0.003872 -0.000145 -0.001911 -0.000145 8 H 0.003855 0.000212 -0.000217 0.000020 -0.037340 0.004490 9 H 0.000212 0.003855 0.000020 -0.000217 0.004490 -0.037340 10 H 0.005010 -0.035641 -0.000146 -0.003872 -0.000145 -0.001910 11 H 0.000099 0.002319 0.000017 -0.000168 0.000019 -0.000189 12 H 0.002319 0.000099 -0.000168 0.000017 -0.000189 0.000019 13 C 4.900529 0.324456 0.365957 -0.032273 -0.004648 0.001406 14 C 0.324456 4.900526 -0.032272 0.365957 0.001406 -0.004648 15 H 0.365957 -0.032272 0.615912 -0.004916 0.005115 -0.000351 16 H -0.032273 0.365957 -0.004916 0.615915 -0.000351 0.005115 17 H -0.004648 0.001406 0.005115 -0.000351 0.608048 -0.008949 18 H 0.001406 -0.004648 -0.000351 0.005115 -0.008949 0.608048 19 C -0.054726 -0.054727 0.006333 0.006333 -0.000004 -0.000004 20 O 0.239087 -0.036063 -0.043017 0.002221 0.000057 0.000001 21 O -0.036061 0.239086 0.002221 -0.043017 0.000001 0.000057 22 H 0.003482 0.003482 0.000141 0.000141 0.000000 0.000000 23 H 0.000798 0.000799 -0.000473 -0.000473 -0.000003 -0.000003 19 20 21 22 23 1 C -0.000416 -0.050773 0.000026 -0.000392 0.002862 2 C -0.000066 0.002981 0.000216 0.000013 -0.000108 3 C -0.000066 0.000216 0.002981 0.000013 -0.000108 4 C -0.000415 0.000027 -0.050775 -0.000392 0.002862 5 C -0.000393 -0.001077 0.005842 0.000430 0.001983 6 C -0.000393 0.005840 -0.001078 0.000430 0.001986 7 H -0.000357 0.000559 -0.000059 -0.000002 0.000105 8 H 0.000002 -0.000063 0.000001 0.000000 0.000002 9 H 0.000002 0.000001 -0.000063 0.000000 0.000002 10 H -0.000357 -0.000059 0.000559 -0.000002 0.000105 11 H -0.000154 -0.000030 0.000196 -0.000003 0.000413 12 H -0.000154 0.000196 -0.000030 -0.000003 0.000413 13 C -0.054726 0.239087 -0.036061 0.003482 0.000798 14 C -0.054727 -0.036063 0.239086 0.003482 0.000799 15 H 0.006333 -0.043017 0.002221 0.000141 -0.000473 16 H 0.006333 0.002221 -0.043017 0.000141 -0.000473 17 H -0.000004 0.000057 0.000001 0.000000 -0.000003 18 H -0.000004 0.000001 0.000057 0.000000 -0.000003 19 C 4.665309 0.254463 0.254462 0.363572 0.353232 20 O 0.254463 8.276415 -0.048471 -0.033394 -0.049022 21 O 0.254462 -0.048471 8.276421 -0.033394 -0.049024 22 H 0.363572 -0.033394 -0.033394 0.608349 -0.057967 23 H 0.353232 -0.049022 -0.049024 -0.057967 0.656669 Mulliken charges: 1 1 C -0.143992 2 C -0.274507 3 C -0.274509 4 C -0.143993 5 C -0.115153 6 C -0.115162 7 H 0.131512 8 H 0.144027 9 H 0.144028 10 H 0.131512 11 H 0.133423 12 H 0.133423 13 C 0.128053 14 C 0.128056 15 H 0.137239 16 H 0.137238 17 H 0.135012 18 H 0.135012 19 C 0.208524 20 O -0.520094 21 O -0.520097 22 H 0.145497 23 H 0.134951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012480 2 C 0.004532 3 C 0.004531 4 C -0.012482 5 C 0.018270 6 C 0.018261 13 C 0.265292 14 C 0.265294 19 C 0.488972 20 O -0.520094 21 O -0.520097 Electronic spatial extent (au): = 1341.9645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7048 Y= 0.0000 Z= 0.1957 Tot= 1.7160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1399 YY= -66.7182 ZZ= -62.0006 XY= 0.0000 XZ= 2.0650 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1870 YY= -1.7653 ZZ= 2.9523 XY= 0.0000 XZ= 2.0650 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.8260 YYY= -0.0003 ZZZ= -1.9696 XYY= -6.9990 XXY= -0.0004 XXZ= 3.5849 XZZ= 5.4041 YZZ= 0.0002 YYZ= 1.8700 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.1715 YYYY= -449.9126 ZZZZ= -349.9177 XXXY= -0.0004 XXXZ= 5.3090 YYYX= 0.0009 YYYZ= -0.0007 ZZZX= -2.1541 ZZZY= 0.0001 XXYY= -251.5207 XXZZ= -221.4170 YYZZ= -127.8583 XXYZ= 0.0003 YYXZ= -1.2659 ZZXY= -0.0002 N-N= 6.733251925338D+02 E-N=-2.511866506654D+03 KE= 4.957985575148D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143415 29.026998 2 O -19.143410 29.026841 3 O -10.270835 15.889647 4 O -10.239836 15.887613 5 O -10.239657 15.895888 6 O -10.194632 15.894948 7 O -10.194605 15.886115 8 O -10.189208 15.882905 9 O -10.189017 15.889561 10 O -10.184170 15.875328 11 O -10.183335 15.888555 12 O -1.062127 2.255851 13 O -0.974966 2.721630 14 O -0.862049 1.367207 15 O -0.749313 1.502921 16 O -0.748980 1.587994 17 O -0.740834 1.500613 18 O -0.635631 1.702705 19 O -0.608664 1.633323 20 O -0.593041 1.371617 21 O -0.591980 1.505073 22 O -0.525670 0.966303 23 O -0.496405 1.162405 24 O -0.496063 1.535562 25 O -0.476890 1.403835 26 O -0.461040 1.154454 27 O -0.430327 1.515955 28 O -0.424542 1.175997 29 O -0.412449 1.269276 30 O -0.399779 1.304866 31 O -0.388173 1.491188 32 O -0.379998 1.268911 33 O -0.375251 1.496568 34 O -0.349126 1.575331 35 O -0.341643 1.545977 36 O -0.317033 2.238110 37 O -0.306517 1.453956 38 O -0.304421 1.567247 39 O -0.263260 1.625339 40 O -0.254034 2.189127 41 O -0.232349 1.765537 42 V 0.014677 1.386286 43 V 0.076394 0.914494 44 V 0.090351 1.350499 45 V 0.118439 0.915295 46 V 0.120770 1.821515 47 V 0.137781 1.089420 48 V 0.138630 1.095833 49 V 0.140857 1.171751 50 V 0.159269 1.440607 51 V 0.160325 1.267800 52 V 0.164306 1.639914 53 V 0.181128 1.309295 54 V 0.183306 1.196224 55 V 0.193306 1.293942 56 V 0.202929 1.870022 57 V 0.209666 1.605307 58 V 0.220284 1.616445 59 V 0.225150 1.276220 60 V 0.232524 2.126746 61 V 0.239156 1.404255 62 V 0.253660 1.723326 63 V 0.287048 2.018240 64 V 0.305888 2.091308 65 V 0.343175 1.933499 66 V 0.408019 2.416436 67 V 0.412411 1.911440 68 V 0.482724 1.607370 69 V 0.506755 2.121705 70 V 0.526643 1.947048 71 V 0.533422 1.863130 72 V 0.535114 2.535271 73 V 0.560446 2.154917 74 V 0.565106 2.154460 75 V 0.580602 1.929080 76 V 0.598597 2.466241 77 V 0.604597 2.212289 78 V 0.615457 2.524667 79 V 0.636170 2.136182 80 V 0.642319 2.751990 81 V 0.655570 2.566382 82 V 0.685534 2.595571 83 V 0.686638 2.198788 84 V 0.706766 2.311122 85 V 0.731073 2.093492 86 V 0.748671 2.238983 87 V 0.792503 2.422578 88 V 0.803909 2.457690 89 V 0.819090 2.390770 90 V 0.821415 2.793029 91 V 0.840620 2.596863 92 V 0.842299 2.616364 93 V 0.850325 2.702578 94 V 0.852483 2.618483 95 V 0.859725 2.394239 96 V 0.867709 2.727280 97 V 0.885334 2.434873 98 V 0.891045 2.855258 99 V 0.900734 2.621214 100 V 0.915190 2.574271 101 V 0.933238 2.635403 102 V 0.947170 2.713513 103 V 0.952868 2.742770 104 V 0.972050 2.645170 105 V 0.982723 2.469626 106 V 1.016674 2.588736 107 V 1.062674 2.432674 108 V 1.108636 2.952198 109 V 1.115640 2.581771 110 V 1.144253 2.618570 111 V 1.173039 2.461307 112 V 1.190731 2.701435 113 V 1.213678 2.297650 114 V 1.262684 2.376023 115 V 1.283257 2.652862 116 V 1.303250 2.448385 117 V 1.394000 2.986674 118 V 1.394120 2.855917 119 V 1.478371 2.625367 120 V 1.490056 2.640730 121 V 1.509071 2.692687 122 V 1.584926 2.838604 123 V 1.621972 2.816997 124 V 1.643510 2.806445 125 V 1.684662 2.915509 126 V 1.704494 2.921802 127 V 1.708140 3.022771 128 V 1.710684 3.001149 129 V 1.748838 3.081482 130 V 1.752902 3.012245 131 V 1.760062 3.011685 132 V 1.804224 3.119417 133 V 1.826768 3.127547 134 V 1.830497 3.007644 135 V 1.863290 3.133311 136 V 1.867491 3.529116 137 V 1.921762 3.403320 138 V 1.954411 3.383141 139 V 1.962342 3.270933 140 V 1.965468 3.699304 141 V 1.984368 3.633618 142 V 2.026361 3.627952 143 V 2.033060 3.576831 144 V 2.059603 3.697384 145 V 2.060323 3.434584 146 V 2.101028 3.471345 147 V 2.103614 3.448337 148 V 2.134825 3.675249 149 V 2.209436 3.850231 150 V 2.219515 3.607744 151 V 2.227572 3.692502 152 V 2.240360 3.930803 153 V 2.270631 3.665474 154 V 2.289750 3.602989 155 V 2.300374 3.684877 156 V 2.360458 3.795214 157 V 2.393372 3.830294 158 V 2.404843 3.767167 159 V 2.435868 3.868702 160 V 2.438388 3.879677 161 V 2.467826 3.905148 162 V 2.478009 3.933622 163 V 2.541989 4.019403 164 V 2.594072 4.087226 165 V 2.614047 4.249924 166 V 2.657537 4.208835 167 V 2.662777 4.128855 168 V 2.693676 4.168534 169 V 2.695698 4.199934 170 V 2.700792 4.188596 171 V 2.748038 4.371879 172 V 2.775657 4.305766 173 V 2.842128 4.449063 174 V 2.868875 4.656515 175 V 2.891925 4.604288 176 V 2.926922 4.639981 177 V 2.974240 4.520292 178 V 3.134833 5.057175 179 V 4.000471 10.710768 180 V 4.173439 10.586956 181 V 4.180380 10.209347 182 V 4.268467 10.215627 183 V 4.300040 10.339272 184 V 4.429231 10.538550 185 V 4.431347 10.745136 186 V 4.564183 10.571493 187 V 4.566306 10.657650 188 V 4.718872 11.135373 189 V 4.982201 11.914273 Total kinetic energy from orbitals= 4.957985575148D+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 0.001073600 -0.001548687 -0.004352581 2 6 0.008719202 -0.008354819 -0.000729400 3 6 0.008717174 0.008358337 -0.000723132 4 6 0.001072068 0.001552554 -0.004350960 5 6 -0.000528927 -0.002989497 -0.006786762 6 6 -0.000529693 0.002994596 -0.006783600 7 1 -0.000218224 0.008753921 -0.001309683 8 1 -0.005099738 0.001277383 -0.003058685 9 1 -0.005099631 -0.001276891 -0.003059929 10 1 -0.000215748 -0.008752817 -0.001316427 11 1 -0.000485099 -0.000152914 0.007337169 12 1 -0.000484958 0.000147083 0.007336941 13 6 -0.013448501 -0.006346188 0.003679673 14 6 -0.013449518 0.006338232 0.003685114 15 1 0.006684111 0.005532027 0.005088167 16 1 0.006686385 -0.005534056 0.005082586 17 1 -0.001648358 0.000834433 0.002920852 18 1 -0.001647858 -0.000836895 0.002920977 19 6 0.020033422 0.000013743 -0.023111703 20 8 -0.002150845 0.012197290 0.005537127 21 8 -0.002146866 -0.012203057 0.005526100 22 1 0.001972165 -0.000003423 0.008355349 23 1 -0.007804165 -0.000000352 -0.001887193 ------------------------------------------------------------------- Cartesian Forces: Max 0.023111703 RMS 0.006510358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014187573 RMS 0.002982096 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01314 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03987 0.04480 0.04522 0.04906 0.04912 Eigenvalues --- 0.04916 0.05036 0.05514 0.06867 0.07305 Eigenvalues --- 0.07635 0.07751 0.07843 0.07857 0.08365 Eigenvalues --- 0.08526 0.08780 0.09458 0.10152 0.10228 Eigenvalues --- 0.11378 0.11856 0.12319 0.16000 0.16000 Eigenvalues --- 0.16729 0.18436 0.20530 0.23540 0.24177 Eigenvalues --- 0.25529 0.25753 0.27097 0.27425 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33194 0.33194 0.33380 0.33380 0.33714 Eigenvalues --- 0.33804 0.35839 0.36012 0.36214 0.36214 Eigenvalues --- 0.38974 0.39092 0.50961 RFO step: Lambda=-7.61660306D-03 EMin= 3.63877812D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03099652 RMS(Int)= 0.00077352 Iteration 2 RMS(Cart)= 0.00073607 RMS(Int)= 0.00031036 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00031036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93760 0.00090 0.00000 0.00458 0.00457 2.94218 R2 2.86170 -0.00009 0.00000 -0.00163 -0.00176 2.85993 R3 2.09219 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R4 2.93529 -0.00287 0.00000 -0.01035 -0.01024 2.92506 R5 2.92256 0.00294 0.00000 0.01419 0.01418 2.93674 R6 2.08711 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R7 2.08390 -0.00318 0.00000 -0.00930 -0.00930 2.07459 R8 2.93760 0.00090 0.00000 0.00458 0.00457 2.94218 R9 2.08711 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R10 2.08390 -0.00318 0.00000 -0.00931 -0.00931 2.07459 R11 2.86170 -0.00009 0.00000 -0.00163 -0.00176 2.85993 R12 2.09219 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R13 2.93529 -0.00287 0.00000 -0.01035 -0.01024 2.92505 R14 2.53479 -0.00474 0.00000 -0.00999 -0.01032 2.52447 R15 2.03748 0.00583 0.00000 0.01578 0.01578 2.05325 R16 2.03748 0.00583 0.00000 0.01578 0.01578 2.05325 R17 2.94540 -0.00414 0.00000 -0.01626 -0.01611 2.92929 R18 2.09027 -0.00680 0.00000 -0.02012 -0.02012 2.07014 R19 2.72882 -0.00613 0.00000 -0.01556 -0.01561 2.71320 R20 2.09026 -0.00680 0.00000 -0.02012 -0.02012 2.07014 R21 2.72882 -0.00613 0.00000 -0.01557 -0.01561 2.71321 R22 2.72172 -0.01419 0.00000 -0.03471 -0.03456 2.68716 R23 2.72172 -0.01419 0.00000 -0.03471 -0.03456 2.68716 R24 2.07663 -0.00399 0.00000 -0.01155 -0.01155 2.06507 R25 2.07816 -0.00342 0.00000 -0.00991 -0.00991 2.06824 A1 1.87245 0.00145 0.00000 0.01383 0.01384 1.88629 A2 1.94969 -0.00169 0.00000 -0.01083 -0.01080 1.93888 A3 1.85009 0.00148 0.00000 0.00712 0.00701 1.85710 A4 1.95860 0.00058 0.00000 0.00289 0.00279 1.96139 A5 1.90149 -0.00122 0.00000 0.00059 0.00065 1.90214 A6 1.92729 -0.00051 0.00000 -0.01253 -0.01260 1.91469 A7 1.91810 -0.00160 0.00000 -0.01078 -0.01079 1.90731 A8 1.90657 0.00021 0.00000 0.00162 0.00167 1.90824 A9 1.92602 -0.00037 0.00000 -0.01056 -0.01061 1.91542 A10 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A11 1.93433 0.00067 0.00000 0.00217 0.00205 1.93639 A12 1.85322 -0.00005 0.00000 0.00518 0.00514 1.85836 A13 1.91810 -0.00160 0.00000 -0.01078 -0.01079 1.90731 A14 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A15 1.93433 0.00067 0.00000 0.00217 0.00205 1.93638 A16 1.90657 0.00021 0.00000 0.00162 0.00168 1.90825 A17 1.92602 -0.00037 0.00000 -0.01057 -0.01061 1.91541 A18 1.85322 -0.00006 0.00000 0.00518 0.00514 1.85836 A19 1.87246 0.00145 0.00000 0.01383 0.01384 1.88630 A20 1.94968 -0.00169 0.00000 -0.01083 -0.01081 1.93888 A21 1.85009 0.00148 0.00000 0.00712 0.00701 1.85710 A22 1.95860 0.00058 0.00000 0.00289 0.00279 1.96139 A23 1.90147 -0.00122 0.00000 0.00059 0.00065 1.90213 A24 1.92729 -0.00051 0.00000 -0.01253 -0.01259 1.91470 A25 2.00109 -0.00009 0.00000 -0.00593 -0.00590 1.99519 A26 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A27 2.20503 -0.00451 0.00000 -0.02424 -0.02426 2.18077 A28 2.00110 -0.00009 0.00000 -0.00594 -0.00590 1.99519 A29 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A30 2.20503 -0.00451 0.00000 -0.02424 -0.02426 2.18077 A31 1.91425 0.00014 0.00000 -0.00344 -0.00354 1.91071 A32 1.95526 -0.00289 0.00000 -0.03933 -0.04076 1.91450 A33 1.94960 0.00284 0.00000 0.03566 0.03557 1.98518 A34 1.99398 -0.00026 0.00000 -0.02956 -0.03086 1.96312 A35 1.83207 -0.00146 0.00000 0.00230 0.00206 1.83413 A36 1.81315 0.00200 0.00000 0.04189 0.04266 1.85581 A37 1.91425 0.00014 0.00000 -0.00344 -0.00354 1.91071 A38 1.95527 -0.00289 0.00000 -0.03933 -0.04076 1.91451 A39 1.94960 0.00284 0.00000 0.03566 0.03556 1.98516 A40 1.99397 -0.00026 0.00000 -0.02956 -0.03086 1.96312 A41 1.83207 -0.00146 0.00000 0.00230 0.00206 1.83413 A42 1.81315 0.00200 0.00000 0.04189 0.04266 1.85581 A43 1.85485 0.00470 0.00000 0.02655 0.02624 1.88109 A44 1.87267 0.00099 0.00000 0.01702 0.01635 1.88902 A45 1.91521 0.00085 0.00000 0.00917 0.00887 1.92408 A46 1.87268 0.00099 0.00000 0.01702 0.01635 1.88902 A47 1.91520 0.00085 0.00000 0.00917 0.00887 1.92407 A48 2.02526 -0.00736 0.00000 -0.07075 -0.07073 1.95453 A49 1.90044 -0.00080 0.00000 -0.01095 -0.01072 1.88973 A50 1.90045 -0.00080 0.00000 -0.01095 -0.01072 1.88973 D1 -0.95548 -0.00017 0.00000 -0.00504 -0.00509 -0.96057 D2 1.15812 0.00045 0.00000 0.00533 0.00520 1.16332 D3 -3.09389 0.00030 0.00000 0.00649 0.00632 -3.08758 D4 -3.10882 -0.00081 0.00000 -0.01120 -0.01108 -3.11990 D5 -0.99521 -0.00018 0.00000 -0.00084 -0.00079 -0.99600 D6 1.03596 -0.00034 0.00000 0.00033 0.00033 1.03629 D7 1.07425 -0.00017 0.00000 0.00567 0.00589 1.08014 D8 -3.09533 0.00046 0.00000 0.01604 0.01618 -3.07915 D9 -1.06416 0.00030 0.00000 0.01720 0.01730 -1.04687 D10 1.00625 0.00104 0.00000 0.00750 0.00754 1.01380 D11 -2.13546 0.00098 0.00000 0.00971 0.00976 -2.12570 D12 -3.12909 0.00029 0.00000 0.00530 0.00537 -3.12371 D13 0.01238 0.00023 0.00000 0.00751 0.00759 0.01997 D14 -0.98926 -0.00083 0.00000 -0.00827 -0.00830 -0.99756 D15 2.15221 -0.00089 0.00000 -0.00606 -0.00608 2.14612 D16 -1.07176 -0.00099 0.00000 -0.01052 -0.01067 -1.08242 D17 1.16165 -0.00344 0.00000 -0.08268 -0.08214 1.07951 D18 -3.09549 -0.00096 0.00000 -0.03232 -0.03254 -3.12804 D19 0.93826 0.00087 0.00000 0.00947 0.00943 0.94769 D20 -3.11152 -0.00158 0.00000 -0.06268 -0.06205 3.10962 D21 -1.08548 0.00090 0.00000 -0.01232 -0.01245 -1.09793 D22 3.09680 0.00043 0.00000 0.00522 0.00511 3.10191 D23 -0.95298 -0.00202 0.00000 -0.06694 -0.06637 -1.01935 D24 1.07306 0.00046 0.00000 -0.01658 -0.01677 1.05630 D25 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D26 2.10281 0.00001 0.00000 0.00340 0.00334 2.10616 D27 -2.13344 0.00110 0.00000 0.01918 0.01917 -2.11427 D28 -2.10272 -0.00001 0.00000 -0.00342 -0.00335 -2.10608 D29 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D30 2.04698 0.00109 0.00000 0.01577 0.01582 2.06280 D31 2.13353 -0.00110 0.00000 -0.01919 -0.01918 2.11435 D32 -2.04689 -0.00109 0.00000 -0.01578 -0.01583 -2.06272 D33 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D34 0.95542 0.00017 0.00000 0.00505 0.00510 0.96053 D35 3.10876 0.00081 0.00000 0.01122 0.01109 3.11985 D36 -1.07430 0.00017 0.00000 -0.00566 -0.00588 -1.08018 D37 -1.15819 -0.00045 0.00000 -0.00532 -0.00519 -1.16338 D38 0.99516 0.00018 0.00000 0.00084 0.00079 0.99595 D39 3.09528 -0.00046 0.00000 -0.01603 -0.01618 3.07910 D40 3.09383 -0.00030 0.00000 -0.00648 -0.00631 3.08752 D41 -1.03601 0.00034 0.00000 -0.00032 -0.00032 -1.03633 D42 1.06411 -0.00030 0.00000 -0.01719 -0.01729 1.04682 D43 -1.00626 -0.00104 0.00000 -0.00749 -0.00754 -1.01380 D44 2.13547 -0.00098 0.00000 -0.00971 -0.00976 2.12571 D45 3.12908 -0.00029 0.00000 -0.00529 -0.00537 3.12371 D46 -0.01238 -0.00023 0.00000 -0.00751 -0.00759 -0.01996 D47 0.98926 0.00083 0.00000 0.00828 0.00830 0.99756 D48 -2.15219 0.00089 0.00000 0.00605 0.00608 -2.14611 D49 1.07169 0.00099 0.00000 0.01054 0.01069 1.08238 D50 -1.16171 0.00344 0.00000 0.08269 0.08216 -1.07956 D51 3.09543 0.00096 0.00000 0.03233 0.03256 3.12798 D52 -0.93833 -0.00087 0.00000 -0.00945 -0.00941 -0.94774 D53 3.11145 0.00158 0.00000 0.06270 0.06206 -3.10968 D54 1.08540 -0.00090 0.00000 0.01234 0.01246 1.09786 D55 -3.09687 -0.00043 0.00000 -0.00520 -0.00509 -3.10196 D56 0.95291 0.00202 0.00000 0.06695 0.06638 1.01929 D57 -1.07313 -0.00046 0.00000 0.01659 0.01678 -1.05635 D58 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D59 -3.14144 0.00007 0.00000 -0.00242 -0.00233 3.13941 D60 3.14146 -0.00007 0.00000 0.00241 0.00233 -3.13940 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D63 2.21177 -0.00398 0.00000 -0.07896 -0.07862 2.13315 D64 -2.09685 -0.00260 0.00000 -0.04166 -0.04154 -2.13839 D65 -2.21167 0.00398 0.00000 0.07894 0.07860 -2.13307 D66 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00005 D67 1.97461 0.00138 0.00000 0.03730 0.03708 2.01169 D68 2.09696 0.00260 0.00000 0.04164 0.04152 2.13847 D69 -1.97450 -0.00138 0.00000 -0.03731 -0.03709 -2.01159 D70 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D71 1.81481 0.00151 0.00000 0.02980 0.02990 1.84471 D72 -0.25846 0.00073 0.00000 0.01386 0.01360 -0.24486 D73 -2.35746 0.00076 0.00000 0.02711 0.02786 -2.32961 D74 -1.81490 -0.00151 0.00000 -0.02979 -0.02989 -1.84479 D75 0.25836 -0.00073 0.00000 -0.01385 -0.01359 0.24478 D76 2.35737 -0.00076 0.00000 -0.02710 -0.02784 2.32952 D77 0.42415 0.00035 0.00000 -0.01595 -0.01579 0.40836 D78 2.42322 0.00418 0.00000 0.02405 0.02446 2.44768 D79 -1.64548 -0.00378 0.00000 -0.04673 -0.04690 -1.69238 D80 -0.42411 -0.00035 0.00000 0.01594 0.01578 -0.40833 D81 -2.42318 -0.00418 0.00000 -0.02406 -0.02446 -2.44764 D82 1.64552 0.00378 0.00000 0.04672 0.04689 1.69241 Item Value Threshold Converged? Maximum Force 0.014188 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.170317 0.001800 NO RMS Displacement 0.031047 0.001200 NO Predicted change in Energy=-4.143382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770849 -1.291042 0.104548 2 6 0 2.079817 -0.776485 -0.563188 3 6 0 2.079570 0.777568 -0.562601 4 6 0 0.770463 1.291209 0.105566 5 6 0 0.669121 0.667473 1.480739 6 6 0 0.669315 -0.668421 1.480211 7 1 0 0.750270 -2.383599 0.139568 8 1 0 2.943989 -1.169223 -0.017150 9 1 0 2.943640 1.170171 -0.016304 10 1 0 0.749563 2.383731 0.141448 11 1 0 0.605470 1.289529 2.369306 12 1 0 0.605846 -1.291197 2.368288 13 6 0 -0.397810 -0.774803 -0.769319 14 6 0 -0.398061 0.775310 -0.768682 15 1 0 -0.316949 -1.193213 -1.778503 16 1 0 -0.317383 1.194575 -1.777526 17 1 0 2.153341 -1.168560 -1.585976 18 1 0 2.152926 1.170437 -1.585097 19 6 0 -2.301057 -0.000506 0.299271 20 8 0 -1.694694 -1.148949 -0.279901 21 8 0 -1.695043 1.148633 -0.278889 22 1 0 -3.360153 -0.000551 0.030000 23 1 0 -2.154010 -0.000958 1.383814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556932 0.000000 3 C 2.537122 1.554054 0.000000 4 C 2.582251 2.537124 1.556932 0.000000 5 C 2.395836 2.872754 2.485302 1.513412 0.000000 6 C 1.513412 2.485292 2.872767 2.395835 1.335894 7 H 1.093312 2.200994 3.500437 3.675020 3.333821 8 H 2.179951 1.095077 2.198803 3.285270 3.285141 9 H 3.285300 2.198805 1.095077 2.179955 2.768986 10 H 3.675020 3.500437 2.200992 1.093312 2.178466 11 H 3.437416 3.878356 3.321319 2.269746 1.086535 12 H 2.269746 3.321306 3.878371 3.437416 2.151310 13 C 1.547873 2.486187 2.930870 2.529563 2.877718 14 C 2.529564 2.930901 2.486188 1.547872 2.492067 15 H 2.176868 2.719401 3.332522 3.302201 3.880354 16 H 3.302233 3.332607 2.719434 2.176874 3.444897 17 H 2.187272 1.097827 2.200035 3.290005 3.870228 18 H 3.289972 2.200034 1.097827 2.187266 3.442964 19 C 3.337666 4.531892 4.531901 3.337706 3.265581 20 O 2.499379 3.803409 4.246935 3.489978 3.462205 21 O 3.489937 4.246937 3.803405 2.499370 2.986147 22 H 4.328523 5.526955 5.526956 4.328550 4.334276 23 H 3.443202 4.724146 4.724176 3.443276 2.902802 6 7 8 9 10 6 C 0.000000 7 H 2.178466 0.000000 8 H 2.768941 2.512304 0.000000 9 H 3.285199 4.179049 2.339394 0.000000 10 H 3.333820 4.767331 4.179013 2.512288 0.000000 11 H 2.151310 4.299369 4.148410 3.342518 2.486241 12 H 1.086535 2.486241 3.342469 4.148481 4.299368 13 C 2.492079 2.175405 3.448035 3.938939 3.481709 14 C 2.877702 3.481708 3.938948 3.448037 2.175407 15 H 3.444901 2.496992 3.706300 4.395722 4.197403 16 H 3.880358 4.197435 4.395795 3.706315 2.496983 17 H 3.442961 2.534251 1.756799 2.925424 4.192060 18 H 3.870221 4.192026 2.925448 1.756798 2.534259 19 C 3.265554 3.874950 5.382986 5.383022 3.875020 20 O 2.986208 2.770950 4.646163 5.192489 4.316451 21 O 3.462124 4.316402 5.192454 4.646159 2.770965 22 H 4.334256 4.752526 6.411726 6.411751 4.752577 23 H 2.902751 3.957268 5.414530 5.414602 3.957391 11 12 13 14 15 11 H 0.000000 12 H 2.580726 0.000000 13 C 3.888317 3.334451 0.000000 14 C 3.334436 3.888298 1.550113 0.000000 15 H 4.921300 4.249356 1.095471 2.213911 0.000000 16 H 4.249340 4.921299 2.213911 1.095472 2.387789 17 H 4.907379 4.248057 2.707461 3.310024 2.477904 18 H 4.248071 4.907377 3.309940 2.707434 3.424110 19 C 3.794356 3.794312 2.315982 2.315990 3.110688 20 O 4.272614 3.510787 1.435766 2.371273 2.036160 21 O 3.510719 4.272517 2.371274 1.435767 3.103583 22 H 4.781509 4.781476 3.164468 3.164465 3.735535 23 H 3.201762 3.201673 2.884278 2.884299 3.846624 16 17 18 19 20 16 H 0.000000 17 H 3.424263 0.000000 18 H 2.477910 2.338997 0.000000 19 C 3.110670 4.975960 4.975934 0.000000 20 O 3.103541 4.063692 4.678383 1.421984 0.000000 21 O 2.036165 4.678453 4.063683 1.421985 2.297582 22 H 3.735495 5.862955 5.862917 1.092790 2.046610 23 H 3.846630 5.360617 5.360624 1.094466 2.072872 21 22 23 21 O 0.000000 22 H 2.046614 0.000000 23 H 2.072870 1.813172 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730600 1.291122 0.103857 2 6 0 -2.038965 0.777067 -0.565447 3 6 0 -2.038972 -0.776986 -0.565531 4 6 0 -0.730636 -1.291129 0.103760 5 6 0 -0.630606 -0.668004 1.479305 6 6 0 -0.630581 0.667890 1.479355 7 1 0 -0.709879 2.383660 0.139370 8 1 0 -2.903634 1.169711 -0.020127 9 1 0 -2.903667 -1.169684 -0.020292 10 1 0 -0.709950 -2.383671 0.139191 11 1 0 -0.567969 -1.290454 2.367669 12 1 0 -0.567924 1.290271 2.367765 13 6 0 0.438872 0.775069 -0.769031 14 6 0 0.438870 -0.775044 -0.769064 15 1 0 0.359117 1.193928 -1.778117 16 1 0 0.359161 -1.193860 -1.778171 17 1 0 -2.111374 1.169596 -1.588140 18 1 0 -2.111341 -1.169401 -1.588271 19 6 0 2.340894 -0.000001 0.301180 20 8 0 1.735314 1.148791 -0.278119 21 8 0 1.735287 -1.148790 -0.278099 22 1 0 3.400266 -0.000012 0.032997 23 1 0 2.192732 0.000007 1.385571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391544 1.1592928 1.0568916 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1798214763 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Endo\endoprod_GS_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000002 0.002843 -0.000001 Ang= 0.33 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) = -500.585297201 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 0.000155734 -0.000403654 0.000861708 2 6 0.000741021 -0.001054742 -0.000602720 3 6 0.000740739 0.001055491 -0.000601982 4 6 0.000155289 0.000402942 0.000862043 5 6 -0.000022221 0.003866406 -0.001267042 6 6 -0.000021524 -0.003865460 -0.001269828 7 1 0.000083093 -0.000378202 -0.000031220 8 1 -0.000685759 0.000214537 0.000188297 9 1 -0.000685750 -0.000215022 0.000188298 10 1 0.000082698 0.000378185 -0.000030912 11 1 -0.000088085 -0.001080487 0.000858027 12 1 -0.000088394 0.001079776 0.000858854 13 6 -0.005308032 -0.002357596 0.001642265 14 6 -0.005308850 0.002354548 0.001644820 15 1 0.001166831 0.000410392 -0.000774227 16 1 0.001167293 -0.000409372 -0.000774562 17 1 -0.000554989 0.000226205 0.000034706 18 1 -0.000554663 -0.000226308 0.000034560 19 6 0.007183232 0.000005153 -0.008443945 20 8 0.003028133 0.005488908 0.001031789 21 8 0.003029342 -0.005488974 0.001026231 22 1 -0.002185780 -0.000001218 0.002047480 23 1 -0.002029360 -0.000001508 0.002517359 ------------------------------------------------------------------- Cartesian Forces: Max 0.008443945 RMS 0.002236510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004987796 RMS 0.000910215 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= -4.41D-03 DEPred=-4.14D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2868D-01 Trust test= 1.07D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01309 0.01619 Eigenvalues --- 0.01864 0.01959 0.02894 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04574 0.04871 0.04894 Eigenvalues --- 0.04934 0.05013 0.05474 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08335 Eigenvalues --- 0.08371 0.08820 0.09278 0.09739 0.10089 Eigenvalues --- 0.11664 0.12082 0.12377 0.15461 0.16000 Eigenvalues --- 0.16858 0.18497 0.20645 0.23439 0.24216 Eigenvalues --- 0.25525 0.25745 0.27037 0.27412 0.28053 Eigenvalues --- 0.30104 0.32012 0.32905 0.32975 0.33014 Eigenvalues --- 0.33177 0.33194 0.33358 0.33380 0.33767 Eigenvalues --- 0.34311 0.34766 0.35896 0.36214 0.36247 Eigenvalues --- 0.38949 0.39004 0.51770 RFO step: Lambda=-4.97410360D-04 EMin= 3.65828341D-03 Quartic linear search produced a step of 0.17043. Iteration 1 RMS(Cart)= 0.00715442 RMS(Int)= 0.00008108 Iteration 2 RMS(Cart)= 0.00004998 RMS(Int)= 0.00006252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94218 -0.00008 0.00078 -0.00104 -0.00026 2.94191 R2 2.85993 -0.00047 -0.00030 -0.00165 -0.00197 2.85796 R3 2.06606 0.00038 -0.00445 0.00415 -0.00030 2.06576 R4 2.92506 -0.00010 -0.00174 0.00098 -0.00075 2.92431 R5 2.93674 0.00115 0.00242 0.00265 0.00506 2.94180 R6 2.06940 -0.00053 -0.00302 0.00006 -0.00296 2.06644 R7 2.07459 -0.00015 -0.00159 0.00048 -0.00110 2.07349 R8 2.94218 -0.00008 0.00078 -0.00104 -0.00026 2.94191 R9 2.06940 -0.00053 -0.00302 0.00006 -0.00296 2.06644 R10 2.07459 -0.00015 -0.00159 0.00048 -0.00110 2.07349 R11 2.85993 -0.00047 -0.00030 -0.00165 -0.00197 2.85796 R12 2.06606 0.00038 -0.00445 0.00415 -0.00030 2.06576 R13 2.92505 -0.00010 -0.00174 0.00098 -0.00075 2.92431 R14 2.52447 0.00254 -0.00176 0.00619 0.00438 2.52885 R15 2.05325 0.00009 0.00269 -0.00141 0.00128 2.05453 R16 2.05325 0.00009 0.00269 -0.00141 0.00128 2.05453 R17 2.92929 0.00012 -0.00274 0.00525 0.00251 2.93180 R18 2.07014 0.00064 -0.00343 0.00444 0.00101 2.07116 R19 2.71320 -0.00499 -0.00266 -0.01288 -0.01556 2.69765 R20 2.07014 0.00064 -0.00343 0.00444 0.00101 2.07116 R21 2.71321 -0.00499 -0.00266 -0.01288 -0.01556 2.69765 R22 2.68716 -0.00399 -0.00589 -0.00925 -0.01509 2.67207 R23 2.68716 -0.00399 -0.00589 -0.00925 -0.01509 2.67207 R24 2.06507 0.00161 -0.00197 0.00682 0.00485 2.06993 R25 2.06824 0.00222 -0.00169 0.00878 0.00709 2.07533 A1 1.88629 0.00027 0.00236 -0.00011 0.00224 1.88852 A2 1.93888 0.00019 -0.00184 0.00174 -0.00010 1.93878 A3 1.85710 -0.00083 0.00119 -0.00779 -0.00662 1.85048 A4 1.96139 -0.00001 0.00048 0.00273 0.00319 1.96458 A5 1.90214 -0.00001 0.00011 -0.00131 -0.00118 1.90096 A6 1.91469 0.00034 -0.00215 0.00405 0.00189 1.91658 A7 1.90731 0.00017 -0.00184 0.00314 0.00129 1.90860 A8 1.90824 -0.00025 0.00028 -0.00362 -0.00333 1.90492 A9 1.91542 -0.00019 -0.00181 -0.00204 -0.00385 1.91157 A10 1.93754 -0.00001 0.00221 -0.00107 0.00113 1.93867 A11 1.93639 -0.00003 0.00035 -0.00148 -0.00115 1.93524 A12 1.85836 0.00031 0.00088 0.00497 0.00583 1.86419 A13 1.90731 0.00017 -0.00184 0.00313 0.00129 1.90860 A14 1.93754 -0.00001 0.00221 -0.00107 0.00113 1.93867 A15 1.93638 -0.00003 0.00035 -0.00148 -0.00115 1.93523 A16 1.90825 -0.00025 0.00029 -0.00362 -0.00333 1.90492 A17 1.91541 -0.00019 -0.00181 -0.00203 -0.00385 1.91156 A18 1.85836 0.00031 0.00088 0.00497 0.00583 1.86419 A19 1.88630 0.00027 0.00236 -0.00011 0.00223 1.88853 A20 1.93888 0.00019 -0.00184 0.00174 -0.00010 1.93878 A21 1.85710 -0.00083 0.00119 -0.00779 -0.00662 1.85048 A22 1.96139 -0.00001 0.00048 0.00273 0.00319 1.96458 A23 1.90213 -0.00001 0.00011 -0.00130 -0.00118 1.90095 A24 1.91470 0.00034 -0.00215 0.00405 0.00188 1.91658 A25 1.99519 -0.00002 -0.00101 0.00279 0.00179 1.99698 A26 2.10722 0.00143 0.00514 0.00585 0.01099 2.11821 A27 2.18077 -0.00140 -0.00413 -0.00863 -0.01277 2.16800 A28 1.99519 -0.00002 -0.00101 0.00279 0.00178 1.99698 A29 2.10722 0.00143 0.00514 0.00585 0.01099 2.11821 A30 2.18077 -0.00140 -0.00413 -0.00863 -0.01277 2.16800 A31 1.91071 0.00036 -0.00060 0.00244 0.00182 1.91253 A32 1.91450 -0.00038 -0.00695 0.00026 -0.00697 1.90753 A33 1.98518 0.00010 0.00606 -0.00548 0.00058 1.98576 A34 1.96312 -0.00018 -0.00526 -0.00184 -0.00734 1.95578 A35 1.83413 -0.00067 0.00035 -0.00269 -0.00240 1.83173 A36 1.85581 0.00076 0.00727 0.00712 0.01454 1.87035 A37 1.91071 0.00036 -0.00060 0.00244 0.00182 1.91253 A38 1.91451 -0.00038 -0.00695 0.00025 -0.00697 1.90754 A39 1.98516 0.00010 0.00606 -0.00547 0.00058 1.98575 A40 1.96312 -0.00018 -0.00526 -0.00185 -0.00734 1.95578 A41 1.83413 -0.00067 0.00035 -0.00269 -0.00240 1.83173 A42 1.85581 0.00076 0.00727 0.00712 0.01454 1.87035 A43 1.88109 0.00030 0.00447 -0.00039 0.00400 1.88509 A44 1.88902 0.00064 0.00279 0.00636 0.00896 1.89798 A45 1.92408 0.00047 0.00151 0.00385 0.00527 1.92935 A46 1.88902 0.00064 0.00279 0.00636 0.00896 1.89798 A47 1.92407 0.00047 0.00151 0.00385 0.00528 1.92935 A48 1.95453 -0.00241 -0.01205 -0.01931 -0.03134 1.92319 A49 1.88973 0.00056 -0.00183 0.00381 0.00204 1.89176 A50 1.88973 0.00056 -0.00183 0.00381 0.00204 1.89177 D1 -0.96057 0.00025 -0.00087 0.00540 0.00453 -0.95604 D2 1.16332 0.00019 0.00089 0.00378 0.00464 1.16797 D3 -3.08758 0.00031 0.00108 0.00652 0.00757 -3.08001 D4 -3.11990 -0.00004 -0.00189 0.00092 -0.00094 -3.12084 D5 -0.99600 -0.00010 -0.00013 -0.00070 -0.00083 -0.99683 D6 1.03629 0.00001 0.00006 0.00204 0.00210 1.03839 D7 1.08014 -0.00005 0.00100 -0.00019 0.00085 1.08099 D8 -3.07915 -0.00011 0.00276 -0.00181 0.00097 -3.07819 D9 -1.04687 0.00000 0.00295 0.00093 0.00389 -1.04297 D10 1.01380 -0.00040 0.00129 -0.00580 -0.00451 1.00929 D11 -2.12570 -0.00042 0.00166 -0.00707 -0.00541 -2.13111 D12 -3.12371 0.00003 0.00092 -0.00188 -0.00095 -3.12466 D13 0.01997 0.00000 0.00129 -0.00315 -0.00185 0.01812 D14 -0.99756 0.00044 -0.00141 0.00414 0.00273 -0.99483 D15 2.14612 0.00042 -0.00104 0.00287 0.00183 2.14795 D16 -1.08242 -0.00007 -0.00182 0.00064 -0.00121 -1.08363 D17 1.07951 -0.00031 -0.01400 0.00013 -0.01377 1.06574 D18 -3.12804 0.00046 -0.00555 0.00580 0.00022 -3.12782 D19 0.94769 -0.00021 0.00161 -0.00426 -0.00267 0.94502 D20 3.10962 -0.00044 -0.01057 -0.00477 -0.01523 3.09439 D21 -1.09793 0.00033 -0.00212 0.00089 -0.00124 -1.09917 D22 3.10191 0.00000 0.00087 0.00091 0.00175 3.10366 D23 -1.01935 -0.00024 -0.01131 0.00040 -0.01081 -1.03015 D24 1.05630 0.00053 -0.00286 0.00606 0.00318 1.05947 D25 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D26 2.10616 -0.00020 0.00057 -0.00315 -0.00259 2.10356 D27 -2.11427 0.00015 0.00327 0.00141 0.00467 -2.10960 D28 -2.10608 0.00020 -0.00057 0.00313 0.00257 -2.10351 D29 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D30 2.06280 0.00035 0.00270 0.00455 0.00726 2.07006 D31 2.11435 -0.00015 -0.00327 -0.00143 -0.00470 2.10965 D32 -2.06272 -0.00035 -0.00270 -0.00457 -0.00728 -2.07000 D33 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D34 0.96053 -0.00025 0.00087 -0.00539 -0.00451 0.95601 D35 3.11985 0.00004 0.00189 -0.00091 0.00095 3.12081 D36 -1.08018 0.00005 -0.00100 0.00020 -0.00084 -1.08101 D37 -1.16338 -0.00019 -0.00089 -0.00376 -0.00462 -1.16800 D38 0.99595 0.00010 0.00014 0.00072 0.00084 0.99679 D39 3.07910 0.00011 -0.00276 0.00183 -0.00095 3.07815 D40 3.08752 -0.00031 -0.00107 -0.00651 -0.00755 3.07997 D41 -1.03633 -0.00001 -0.00005 -0.00203 -0.00208 -1.03842 D42 1.04682 0.00000 -0.00295 -0.00092 -0.00388 1.04294 D43 -1.01380 0.00040 -0.00128 0.00580 0.00451 -1.00929 D44 2.12571 0.00042 -0.00166 0.00706 0.00540 2.13112 D45 3.12371 -0.00003 -0.00091 0.00188 0.00095 3.12466 D46 -0.01996 0.00000 -0.00129 0.00315 0.00185 -0.01812 D47 0.99756 -0.00044 0.00141 -0.00414 -0.00273 0.99483 D48 -2.14611 -0.00042 0.00104 -0.00287 -0.00183 -2.14794 D49 1.08238 0.00007 0.00182 -0.00063 0.00123 1.08360 D50 -1.07956 0.00031 0.01400 -0.00012 0.01379 -1.06577 D51 3.12798 -0.00046 0.00555 -0.00578 -0.00020 3.12779 D52 -0.94774 0.00021 -0.00160 0.00428 0.00269 -0.94505 D53 -3.10968 0.00044 0.01058 0.00479 0.01525 -3.09443 D54 1.09786 -0.00033 0.00212 -0.00087 0.00126 1.09913 D55 -3.10196 0.00000 -0.00087 -0.00089 -0.00173 -3.10369 D56 1.01929 0.00024 0.01131 -0.00038 0.01083 1.03012 D57 -1.05635 -0.00053 0.00286 -0.00604 -0.00316 -1.05951 D58 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D59 3.13941 0.00003 -0.00040 0.00135 0.00096 3.14037 D60 -3.13940 -0.00003 0.00040 -0.00135 -0.00096 -3.14036 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 D63 2.13315 -0.00035 -0.01340 0.00080 -0.01253 2.12062 D64 -2.13839 0.00008 -0.00708 0.00678 -0.00028 -2.13867 D65 -2.13307 0.00035 0.01340 -0.00082 0.01250 -2.12057 D66 0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00003 D67 2.01169 0.00043 0.00632 0.00597 0.01224 2.02393 D68 2.13847 -0.00008 0.00708 -0.00680 0.00025 2.13873 D69 -2.01159 -0.00043 -0.00632 -0.00599 -0.01227 -2.02386 D70 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D71 1.84471 0.00018 0.00510 0.00033 0.00543 1.85014 D72 -0.24486 0.00013 0.00232 0.00219 0.00445 -0.24041 D73 -2.32961 0.00030 0.00475 0.00223 0.00713 -2.32248 D74 -1.84479 -0.00018 -0.00509 -0.00031 -0.00541 -1.85020 D75 0.24478 -0.00013 -0.00232 -0.00216 -0.00443 0.24035 D76 2.32952 -0.00030 -0.00475 -0.00221 -0.00710 2.32242 D77 0.40836 -0.00005 -0.00269 -0.00357 -0.00625 0.40211 D78 2.44768 0.00119 0.00417 0.00705 0.01133 2.45901 D79 -1.69238 -0.00108 -0.00799 -0.01029 -0.01834 -1.71071 D80 -0.40833 0.00005 0.00269 0.00356 0.00624 -0.40209 D81 -2.44764 -0.00119 -0.00417 -0.00706 -0.01134 -2.45898 D82 1.69241 0.00108 0.00799 0.01028 0.01833 1.71074 Item Value Threshold Converged? Maximum Force 0.004988 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.028821 0.001800 NO RMS Displacement 0.007168 0.001200 NO Predicted change in Energy=-3.527343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770680 -1.294233 0.107943 2 6 0 2.075277 -0.777822 -0.566557 3 6 0 2.075031 0.778912 -0.565959 4 6 0 0.770285 1.294393 0.108966 5 6 0 0.669604 0.668627 1.482115 6 6 0 0.669804 -0.669583 1.481586 7 1 0 0.751212 -2.386697 0.141514 8 1 0 2.939404 -1.171155 -0.024022 9 1 0 2.939048 1.172103 -0.023147 10 1 0 0.750486 2.386824 0.143400 11 1 0 0.604818 1.279634 2.379054 12 1 0 0.605204 -1.281318 2.378043 13 6 0 -0.396279 -0.775473 -0.766004 14 6 0 -0.396528 0.775967 -0.765374 15 1 0 -0.301720 -1.186650 -1.777550 16 1 0 -0.302132 1.187993 -1.776591 17 1 0 2.138416 -1.168503 -1.589946 18 1 0 2.138017 1.170399 -1.589048 19 6 0 -2.292745 -0.000492 0.289316 20 8 0 -1.687048 -1.144161 -0.280374 21 8 0 -1.687398 1.143848 -0.279398 22 1 0 -3.357290 -0.000548 0.031332 23 1 0 -2.167127 -0.000935 1.380325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556794 0.000000 3 C 2.540355 1.556733 0.000000 4 C 2.588626 2.540356 1.556793 0.000000 5 C 2.398204 2.874924 2.486361 1.512368 0.000000 6 C 1.512368 2.486355 2.874932 2.398204 1.338210 7 H 1.093153 2.200681 3.503440 3.681283 3.337495 8 H 2.176218 1.093512 2.200816 3.286592 3.287132 9 H 3.286612 2.200818 1.093512 2.176222 2.769419 10 H 3.681283 3.503440 2.200679 1.093153 2.179656 11 H 3.436604 3.882267 3.329467 2.276159 1.087211 12 H 2.276159 3.329458 3.882277 3.436604 2.146886 13 C 1.547478 2.479591 2.926346 2.531953 2.876728 14 C 2.531953 2.926364 2.479592 1.547477 2.489852 15 H 2.171797 2.698844 3.313658 3.296014 3.874395 16 H 3.296034 3.313711 2.698867 2.171802 3.439938 17 H 2.183881 1.097243 2.201134 3.289975 3.869110 18 H 3.289954 2.201133 1.097243 2.183876 3.440938 19 C 3.330351 4.518449 4.518455 3.330376 3.262821 20 O 2.492737 3.790936 4.234737 3.483764 3.456352 21 O 3.483736 4.234737 3.790932 2.492728 2.980640 22 H 4.326618 5.520363 5.520364 4.326635 4.332255 23 H 3.452866 4.732007 4.732027 3.452914 2.916456 6 7 8 9 10 6 C 0.000000 7 H 2.179656 0.000000 8 H 2.769388 2.508611 0.000000 9 H 3.287171 4.180765 2.343257 0.000000 10 H 3.337494 4.773521 4.180741 2.508603 0.000000 11 H 2.146885 4.297674 4.151076 3.351233 2.499047 12 H 1.087211 2.499048 3.351199 4.151121 4.297673 13 C 2.489860 2.176319 3.440040 3.933102 3.484567 14 C 2.876718 3.484565 3.933106 3.440042 2.176320 15 H 3.439940 2.496315 3.685102 4.375410 4.191288 16 H 3.874399 4.191309 4.375457 3.685114 2.496311 17 H 3.440937 2.531064 1.758893 2.928191 4.191799 18 H 3.869105 4.191778 2.928207 1.758892 2.531069 19 C 3.262804 3.870593 5.370662 5.370686 3.870636 20 O 2.980684 2.768934 4.633627 5.179962 4.311497 21 O 3.456298 4.311465 5.179937 4.633623 2.768939 22 H 4.332243 4.752434 6.404821 6.404838 4.752465 23 H 2.916422 3.967771 5.423860 5.423907 3.967851 11 12 13 14 15 11 H 0.000000 12 H 2.560952 0.000000 13 C 3.888065 3.338244 0.000000 14 C 3.338234 3.888053 1.551440 0.000000 15 H 4.917492 4.254460 1.096008 2.210284 0.000000 16 H 4.254450 4.917493 2.210283 1.096009 2.374643 17 H 4.908997 4.255396 2.694073 3.299518 2.447404 18 H 4.255404 4.908996 3.299465 2.694055 3.397576 19 C 3.794945 3.794918 2.304535 2.304539 3.105332 20 O 4.266144 3.512892 1.427533 2.363802 2.040215 21 O 3.512842 4.266081 2.363804 1.427534 3.097706 22 H 4.780059 4.780040 3.162885 3.162883 3.743715 23 H 3.212631 3.212575 2.888345 2.888360 3.854587 16 17 18 19 20 16 H 0.000000 17 H 3.397673 0.000000 18 H 2.447408 2.338902 0.000000 19 C 3.105320 4.952884 4.952867 0.000000 20 O 3.097676 4.043481 4.658426 1.413999 0.000000 21 O 2.040220 4.658471 4.043474 1.414000 2.288009 22 H 3.743689 5.847687 5.847661 1.095359 2.048101 23 H 3.854592 5.359423 5.359427 1.098217 2.072525 21 22 23 21 O 0.000000 22 H 2.048106 0.000000 23 H 2.072523 1.798964 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728981 1.294311 0.107163 2 6 0 -2.032789 0.778393 -0.569241 3 6 0 -2.032793 -0.778340 -0.569297 4 6 0 -0.729004 -1.294315 0.107096 5 6 0 -0.629998 -0.669144 1.480637 6 6 0 -0.629982 0.669066 1.480672 7 1 0 -0.709381 2.386757 0.141218 8 1 0 -2.897552 1.171638 -0.027659 9 1 0 -2.897575 -1.171620 -0.027769 10 1 0 -0.709426 -2.386764 0.141096 11 1 0 -0.566471 -1.280538 2.377403 12 1 0 -0.566443 1.280414 2.377468 13 6 0 0.439023 0.775730 -0.765493 14 6 0 0.439021 -0.775711 -0.765516 15 1 0 0.345838 1.187347 -1.776988 16 1 0 0.345867 -1.187296 -1.777028 17 1 0 -2.094541 1.169515 -1.592546 18 1 0 -2.094519 -1.169386 -1.592632 19 6 0 2.333998 -0.000001 0.291951 20 8 0 1.729222 1.144005 -0.278040 21 8 0 1.729202 -1.144005 -0.278026 22 1 0 3.398876 -0.000009 0.035344 23 1 0 2.206969 0.000003 1.382797 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388824 1.1640856 1.0613284 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 675.1168489289 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Endo\endoprod_GS_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000018 -0.000001 Ang= 0.00 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) = -500.585671881 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282746 0.000616077 0.000752273 2 6 -0.000021314 0.000301154 -0.000039139 3 6 -0.000021291 -0.000301127 -0.000039672 4 6 0.000282903 -0.000616670 0.000751758 5 6 0.000137837 0.001017256 -0.000234574 6 6 0.000137870 -0.001017068 -0.000235376 7 1 -0.000008028 -0.000468021 0.000033860 8 1 0.000445968 0.000082751 0.000169085 9 1 0.000445891 -0.000082770 0.000169253 10 1 -0.000008328 0.000467991 0.000034210 11 1 -0.000025010 -0.000407839 -0.000169310 12 1 -0.000025167 0.000407984 -0.000168997 13 6 -0.001300540 -0.001201960 0.000422228 14 6 -0.001300977 0.001201380 0.000423774 15 1 -0.000086395 -0.000147300 -0.000558548 16 1 -0.000086303 0.000147867 -0.000558244 17 1 0.000016847 0.000060303 -0.000162630 18 1 0.000017078 -0.000060213 -0.000162691 19 6 -0.000161849 0.000000476 -0.000791809 20 8 0.001054974 0.000973847 -0.000151426 21 8 0.001054965 -0.000973680 -0.000153088 22 1 -0.000716256 0.000000019 -0.000115392 23 1 -0.000115619 -0.000000457 0.000784456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300977 RMS 0.000526183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000801737 RMS 0.000250392 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= -3.75D-04 DEPred=-3.53D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 8.4853D-01 2.5599D-01 Trust test= 1.06D+00 RLast= 8.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01266 0.01620 Eigenvalues --- 0.01843 0.01963 0.02912 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05486 0.06542 0.06946 Eigenvalues --- 0.07469 0.07569 0.07740 0.07809 0.08290 Eigenvalues --- 0.08389 0.08813 0.09081 0.09850 0.10130 Eigenvalues --- 0.11741 0.12148 0.12370 0.14943 0.16000 Eigenvalues --- 0.16847 0.18518 0.20476 0.23425 0.24224 Eigenvalues --- 0.25535 0.25595 0.27280 0.27635 0.28067 Eigenvalues --- 0.30093 0.32525 0.32905 0.33014 0.33075 Eigenvalues --- 0.33178 0.33194 0.33353 0.33380 0.33766 Eigenvalues --- 0.34047 0.35473 0.35889 0.36214 0.36461 Eigenvalues --- 0.37858 0.39016 0.51520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.13501673D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08125 -0.08125 Iteration 1 RMS(Cart)= 0.00558521 RMS(Int)= 0.00002295 Iteration 2 RMS(Cart)= 0.00002708 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94191 0.00044 -0.00002 0.00165 0.00163 2.94354 R2 2.85796 -0.00049 -0.00016 -0.00167 -0.00183 2.85613 R3 2.06576 0.00047 -0.00002 0.00121 0.00119 2.06695 R4 2.92431 0.00080 -0.00006 0.00316 0.00310 2.92741 R5 2.94180 -0.00027 0.00041 -0.00136 -0.00095 2.94085 R6 2.06644 0.00041 -0.00024 0.00114 0.00090 2.06734 R7 2.07349 0.00013 -0.00009 0.00033 0.00024 2.07373 R8 2.94191 0.00044 -0.00002 0.00165 0.00163 2.94354 R9 2.06644 0.00041 -0.00024 0.00114 0.00090 2.06734 R10 2.07349 0.00013 -0.00009 0.00033 0.00024 2.07373 R11 2.85796 -0.00049 -0.00016 -0.00167 -0.00183 2.85613 R12 2.06576 0.00047 -0.00002 0.00121 0.00119 2.06695 R13 2.92431 0.00080 -0.00006 0.00316 0.00310 2.92741 R14 2.52885 0.00034 0.00036 0.00043 0.00078 2.52963 R15 2.05453 -0.00037 0.00010 -0.00091 -0.00081 2.05372 R16 2.05453 -0.00037 0.00010 -0.00092 -0.00081 2.05372 R17 2.93180 0.00064 0.00020 0.00274 0.00294 2.93474 R18 2.07116 0.00056 0.00008 0.00156 0.00164 2.07280 R19 2.69765 -0.00075 -0.00126 -0.00196 -0.00322 2.69442 R20 2.07116 0.00056 0.00008 0.00156 0.00164 2.07280 R21 2.69765 -0.00075 -0.00126 -0.00196 -0.00322 2.69443 R22 2.67207 -0.00007 -0.00123 -0.00033 -0.00156 2.67051 R23 2.67207 -0.00007 -0.00123 -0.00033 -0.00156 2.67052 R24 2.06993 0.00072 0.00039 0.00206 0.00245 2.07238 R25 2.07533 0.00077 0.00058 0.00219 0.00276 2.07809 A1 1.88852 -0.00016 0.00018 -0.00048 -0.00030 1.88822 A2 1.93878 0.00006 -0.00001 -0.00021 -0.00022 1.93856 A3 1.85048 0.00010 -0.00054 0.00116 0.00062 1.85110 A4 1.96458 0.00001 0.00026 -0.00039 -0.00013 1.96445 A5 1.90096 0.00009 -0.00010 0.00039 0.00030 1.90125 A6 1.91658 -0.00009 0.00015 -0.00037 -0.00021 1.91636 A7 1.90860 0.00005 0.00010 -0.00006 0.00005 1.90865 A8 1.90492 0.00015 -0.00027 0.00207 0.00180 1.90672 A9 1.91157 0.00001 -0.00031 0.00051 0.00020 1.91177 A10 1.93867 -0.00022 0.00009 -0.00194 -0.00185 1.93682 A11 1.93524 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A12 1.86419 0.00004 0.00047 0.00045 0.00092 1.86510 A13 1.90860 0.00005 0.00010 -0.00006 0.00005 1.90865 A14 1.93867 -0.00022 0.00009 -0.00194 -0.00185 1.93682 A15 1.93523 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A16 1.90492 0.00015 -0.00027 0.00207 0.00180 1.90672 A17 1.91156 0.00001 -0.00031 0.00052 0.00020 1.91176 A18 1.86419 0.00004 0.00047 0.00045 0.00092 1.86510 A19 1.88853 -0.00016 0.00018 -0.00048 -0.00030 1.88823 A20 1.93878 0.00006 -0.00001 -0.00021 -0.00022 1.93856 A21 1.85048 0.00010 -0.00054 0.00116 0.00062 1.85111 A22 1.96458 0.00001 0.00026 -0.00039 -0.00013 1.96445 A23 1.90095 0.00009 -0.00010 0.00039 0.00030 1.90125 A24 1.91658 -0.00009 0.00015 -0.00037 -0.00022 1.91636 A25 1.99698 0.00007 0.00015 0.00007 0.00022 1.99719 A26 2.11821 0.00021 0.00089 0.00175 0.00265 2.12086 A27 2.16800 -0.00029 -0.00104 -0.00182 -0.00286 2.16513 A28 1.99698 0.00007 0.00014 0.00007 0.00022 1.99719 A29 2.11821 0.00021 0.00089 0.00175 0.00265 2.12086 A30 2.16800 -0.00029 -0.00104 -0.00182 -0.00286 2.16513 A31 1.91253 -0.00016 0.00015 -0.00099 -0.00084 1.91169 A32 1.90753 0.00001 -0.00057 0.00030 -0.00027 1.90726 A33 1.98576 0.00042 0.00005 0.00308 0.00313 1.98889 A34 1.95578 0.00006 -0.00060 -0.00076 -0.00135 1.95443 A35 1.83173 -0.00025 -0.00019 -0.00076 -0.00097 1.83077 A36 1.87035 -0.00009 0.00118 -0.00090 0.00029 1.87063 A37 1.91253 -0.00016 0.00015 -0.00099 -0.00084 1.91169 A38 1.90754 0.00001 -0.00057 0.00030 -0.00028 1.90726 A39 1.98575 0.00042 0.00005 0.00308 0.00314 1.98888 A40 1.95578 0.00006 -0.00060 -0.00076 -0.00135 1.95443 A41 1.83173 -0.00025 -0.00019 -0.00076 -0.00097 1.83077 A42 1.87035 -0.00009 0.00118 -0.00090 0.00028 1.87064 A43 1.88509 -0.00059 0.00033 -0.00108 -0.00079 1.88430 A44 1.89798 0.00025 0.00073 0.00116 0.00188 1.89986 A45 1.92935 0.00011 0.00043 0.00013 0.00056 1.92992 A46 1.89798 0.00025 0.00073 0.00116 0.00188 1.89986 A47 1.92935 0.00011 0.00043 0.00013 0.00056 1.92991 A48 1.92319 -0.00014 -0.00255 -0.00144 -0.00398 1.91921 A49 1.89176 0.00060 0.00017 0.00422 0.00435 1.89612 A50 1.89177 0.00060 0.00017 0.00422 0.00435 1.89612 D1 -0.95604 0.00002 0.00037 -0.00026 0.00011 -0.95594 D2 1.16797 -0.00012 0.00038 -0.00138 -0.00101 1.16696 D3 -3.08001 0.00002 0.00062 0.00062 0.00124 -3.07877 D4 -3.12084 0.00008 -0.00008 0.00070 0.00062 -3.12021 D5 -0.99683 -0.00006 -0.00007 -0.00042 -0.00049 -0.99732 D6 1.03839 0.00008 0.00017 0.00158 0.00176 1.04014 D7 1.08099 0.00010 0.00007 0.00056 0.00063 1.08162 D8 -3.07819 -0.00004 0.00008 -0.00057 -0.00049 -3.07867 D9 -1.04297 0.00010 0.00032 0.00144 0.00176 -1.04121 D10 1.00929 0.00000 -0.00037 0.00038 0.00002 1.00931 D11 -2.13111 0.00001 -0.00044 -0.00081 -0.00125 -2.13236 D12 -3.12466 -0.00003 -0.00008 -0.00049 -0.00056 -3.12522 D13 0.01812 -0.00002 -0.00015 -0.00168 -0.00183 0.01629 D14 -0.99483 -0.00008 0.00022 -0.00094 -0.00071 -0.99555 D15 2.14795 -0.00007 0.00015 -0.00213 -0.00198 2.14597 D16 -1.08363 0.00004 -0.00010 0.00008 -0.00002 -1.08366 D17 1.06574 0.00002 -0.00112 -0.00131 -0.00243 1.06331 D18 -3.12782 0.00019 0.00002 -0.00022 -0.00020 -3.12802 D19 0.94502 -0.00005 -0.00022 0.00032 0.00010 0.94512 D20 3.09439 -0.00006 -0.00124 -0.00107 -0.00230 3.09208 D21 -1.09917 0.00010 -0.00010 0.00002 -0.00008 -1.09925 D22 3.10366 -0.00004 0.00014 -0.00015 -0.00001 3.10365 D23 -1.03015 -0.00005 -0.00088 -0.00154 -0.00241 -1.03257 D24 1.05947 0.00012 0.00026 -0.00045 -0.00018 1.05929 D25 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D26 2.10356 0.00009 -0.00021 0.00130 0.00109 2.10465 D27 -2.10960 -0.00002 0.00038 -0.00001 0.00037 -2.10923 D28 -2.10351 -0.00009 0.00021 -0.00132 -0.00111 -2.10462 D29 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D30 2.07006 -0.00011 0.00059 -0.00132 -0.00073 2.06933 D31 2.10965 0.00002 -0.00038 -0.00001 -0.00039 2.10925 D32 -2.07000 0.00011 -0.00059 0.00130 0.00070 -2.06930 D33 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D34 0.95601 -0.00002 -0.00037 0.00027 -0.00009 0.95592 D35 3.12081 -0.00008 0.00008 -0.00069 -0.00061 3.12020 D36 -1.08101 -0.00010 -0.00007 -0.00055 -0.00061 -1.08163 D37 -1.16800 0.00012 -0.00038 0.00140 0.00102 -1.16698 D38 0.99679 0.00006 0.00007 0.00044 0.00050 0.99730 D39 3.07815 0.00004 -0.00008 0.00058 0.00050 3.07866 D40 3.07997 -0.00002 -0.00061 -0.00061 -0.00123 3.07875 D41 -1.03842 -0.00008 -0.00017 -0.00157 -0.00174 -1.04016 D42 1.04294 -0.00010 -0.00032 -0.00143 -0.00175 1.04120 D43 -1.00929 0.00000 0.00037 -0.00038 -0.00002 -1.00931 D44 2.13112 -0.00001 0.00044 0.00080 0.00125 2.13236 D45 3.12466 0.00003 0.00008 0.00049 0.00056 3.12522 D46 -0.01812 0.00002 0.00015 0.00168 0.00183 -0.01629 D47 0.99483 0.00008 -0.00022 0.00094 0.00071 0.99555 D48 -2.14794 0.00007 -0.00015 0.00212 0.00198 -2.14597 D49 1.08360 -0.00004 0.00010 -0.00007 0.00004 1.08364 D50 -1.06577 -0.00002 0.00112 0.00132 0.00244 -1.06333 D51 3.12779 -0.00019 -0.00002 0.00024 0.00021 3.12800 D52 -0.94505 0.00005 0.00022 -0.00031 -0.00009 -0.94514 D53 -3.09443 0.00006 0.00124 0.00108 0.00232 -3.09211 D54 1.09913 -0.00010 0.00010 0.00000 0.00009 1.09922 D55 -3.10369 0.00004 -0.00014 0.00016 0.00002 -3.10367 D56 1.03012 0.00005 0.00088 0.00155 0.00242 1.03255 D57 -1.05951 -0.00012 -0.00026 0.00046 0.00020 -1.05931 D58 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D59 3.14037 -0.00001 0.00008 0.00123 0.00130 -3.14151 D60 -3.14036 0.00001 -0.00008 -0.00123 -0.00131 3.14152 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D63 2.12062 -0.00005 -0.00102 -0.00082 -0.00183 2.11879 D64 -2.13867 -0.00027 -0.00002 -0.00270 -0.00272 -2.14139 D65 -2.12057 0.00005 0.00102 0.00080 0.00181 -2.11875 D66 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D67 2.02393 -0.00022 0.00099 -0.00189 -0.00090 2.02303 D68 2.13873 0.00027 0.00002 0.00268 0.00270 2.14143 D69 -2.02386 0.00022 -0.00100 0.00187 0.00088 -2.02299 D70 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 D71 1.85014 -0.00005 0.00044 0.00712 0.00757 1.85771 D72 -0.24041 0.00007 0.00036 0.00711 0.00748 -0.23293 D73 -2.32248 0.00016 0.00058 0.00879 0.00938 -2.31310 D74 -1.85020 0.00005 -0.00044 -0.00710 -0.00755 -1.85774 D75 0.24035 -0.00007 -0.00036 -0.00709 -0.00746 0.23289 D76 2.32242 -0.00016 -0.00058 -0.00878 -0.00936 2.31306 D77 0.40211 -0.00027 -0.00051 -0.01255 -0.01306 0.38906 D78 2.45901 -0.00015 0.00092 -0.01115 -0.01022 2.44879 D79 -1.71071 -0.00009 -0.00149 -0.01210 -0.01359 -1.72430 D80 -0.40209 0.00027 0.00051 0.01255 0.01305 -0.38904 D81 -2.45898 0.00015 -0.00092 0.01114 0.01021 -2.44877 D82 1.71074 0.00009 0.00149 0.01209 0.01358 1.72432 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.044190 0.001800 NO RMS Displacement 0.005585 0.001200 NO Predicted change in Energy=-2.966330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773072 -1.294338 0.109997 2 6 0 2.076794 -0.777568 -0.567903 3 6 0 2.076548 0.778664 -0.567297 4 6 0 0.772671 1.294495 0.111020 5 6 0 0.675539 0.668832 1.483403 6 6 0 0.675744 -0.669791 1.482874 7 1 0 0.754221 -2.387426 0.144061 8 1 0 2.943767 -1.169190 -0.027717 9 1 0 2.943407 1.170139 -0.026821 10 1 0 0.753484 2.387549 0.145949 11 1 0 0.611753 1.277022 2.381807 12 1 0 0.612146 -1.278710 2.380797 13 6 0 -0.397773 -0.776256 -0.762061 14 6 0 -0.398021 0.776740 -0.761436 15 1 0 -0.303909 -1.186389 -1.775036 16 1 0 -0.304308 1.187715 -1.774085 17 1 0 2.137186 -1.167219 -1.591986 18 1 0 2.136800 1.169131 -1.591077 19 6 0 -2.300701 -0.000487 0.284413 20 8 0 -1.687370 -1.143170 -0.276983 21 8 0 -1.687723 1.142853 -0.276033 22 1 0 -3.363795 -0.000541 0.015180 23 1 0 -2.190511 -0.000922 1.378558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557656 0.000000 3 C 2.540692 1.556232 0.000000 4 C 2.588833 2.540692 1.557655 0.000000 5 C 2.397873 2.874621 2.486013 1.511398 0.000000 6 C 1.511398 2.486010 2.874626 2.397873 1.338622 7 H 1.093781 2.201757 3.504098 3.682115 3.337775 8 H 2.178657 1.093989 2.199398 3.286738 3.287350 9 H 3.286750 2.199398 1.093989 2.178660 2.770436 10 H 3.682115 3.504098 2.201756 1.093781 2.179185 11 H 3.434973 3.881813 3.330346 2.276549 1.086781 12 H 2.276549 3.330341 3.881819 3.434973 2.145287 13 C 1.549120 2.482173 2.928818 2.533815 2.877914 14 C 2.533815 2.928829 2.482174 1.549120 2.490678 15 H 2.173681 2.700380 3.314611 3.297123 3.875383 16 H 3.297135 3.314643 2.700395 2.173685 3.441012 17 H 2.184883 1.097370 2.200028 3.289706 3.868529 18 H 3.289695 2.200028 1.097370 2.184880 3.440642 19 C 3.339543 4.526893 4.526897 3.339560 3.277738 20 O 2.495271 3.793050 4.236131 3.484904 3.459140 21 O 3.484887 4.236130 3.793047 2.495265 2.984178 22 H 4.335500 5.526641 5.526642 4.335511 4.349707 23 H 3.473470 4.754133 4.754145 3.473501 2.945132 6 7 8 9 10 6 C 0.000000 7 H 2.179186 0.000000 8 H 2.770418 2.511518 0.000000 9 H 3.287373 4.180671 2.339329 0.000000 10 H 3.337774 4.774975 4.180657 2.511514 0.000000 11 H 2.145286 4.296043 4.150668 3.354031 2.500485 12 H 1.086781 2.500485 3.354012 4.150695 4.296042 13 C 2.490684 2.178076 3.443770 3.936054 3.487053 14 C 2.877907 3.487052 3.936056 3.443772 2.178077 15 H 3.441013 2.499012 3.687930 4.376591 4.193006 16 H 3.875385 4.193018 4.376619 3.687938 2.499010 17 H 3.440641 2.532855 1.759976 2.926256 4.191829 18 H 3.868526 4.191817 2.926266 1.759975 2.532858 19 C 3.277728 3.879398 5.382169 5.382184 3.879424 20 O 2.984207 2.772511 4.637914 5.182478 4.313075 21 O 3.459105 4.313055 5.182462 4.637911 2.772513 22 H 4.349700 4.761500 6.415054 6.415064 4.761518 23 H 2.945111 3.986330 5.450071 5.450100 3.986380 11 12 13 14 15 11 H 0.000000 12 H 2.555732 0.000000 13 C 3.888316 3.339155 0.000000 14 C 3.339148 3.888308 1.552996 0.000000 15 H 4.917945 4.256599 1.096877 2.211361 0.000000 16 H 4.256593 4.917945 2.211360 1.096877 2.374104 17 H 4.908390 4.256898 2.695858 3.300919 2.448024 18 H 4.256903 4.908389 3.300888 2.695848 3.396966 19 C 3.809656 3.809640 2.306091 2.306094 3.104009 20 O 4.267606 3.517092 1.425828 2.362873 2.039607 21 O 3.517059 4.267565 2.362874 1.425829 3.096340 22 H 4.799800 4.799788 3.162771 3.162769 3.738182 23 H 3.239187 3.239152 2.897809 2.897819 3.861315 16 17 18 19 20 16 H 0.000000 17 H 3.397023 0.000000 18 H 2.448029 2.336350 0.000000 19 C 3.104001 4.957517 4.957508 0.000000 20 O 3.096320 4.044384 4.658096 1.413175 0.000000 21 O 2.039610 4.658122 4.044381 1.413176 2.286024 22 H 3.738165 5.848496 5.848482 1.096656 2.049721 23 H 3.861318 5.377113 5.377117 1.099680 2.073330 21 22 23 21 O 0.000000 22 H 2.049725 0.000000 23 H 2.073328 1.798721 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730981 1.294415 0.107640 2 6 0 -2.033386 0.778134 -0.573156 3 6 0 -2.033390 -0.778098 -0.573192 4 6 0 -0.730996 -1.294418 0.107596 5 6 0 -0.636590 -0.669337 1.480434 6 6 0 -0.636580 0.669285 1.480457 7 1 0 -0.712026 2.387486 0.142194 8 1 0 -2.901408 1.169672 -0.034596 9 1 0 -2.901423 -1.169658 -0.034665 10 1 0 -0.712054 -2.387490 0.142113 11 1 0 -0.574752 -1.277908 2.378717 12 1 0 -0.574735 1.277824 2.378761 13 6 0 0.441575 0.776505 -0.762218 14 6 0 0.441574 -0.776491 -0.762234 15 1 0 0.349863 1.187071 -1.775215 16 1 0 0.349881 -1.187034 -1.775242 17 1 0 -2.091607 1.168217 -1.597201 18 1 0 -2.091596 -1.168133 -1.597256 19 6 0 2.342219 -0.000001 0.287853 20 8 0 1.730229 1.143012 -0.274333 21 8 0 1.730215 -1.143012 -0.274326 22 1 0 3.405865 -0.000006 0.020810 23 1 0 2.229776 0.000001 1.381769 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401431 1.1612315 1.0588950 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8143319058 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Endo\endoprod_GS_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000640 -0.000001 Ang= 0.07 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) = -500.585701427 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093982 -0.000005583 0.000336052 2 6 -0.000246124 0.000130665 -0.000055433 3 6 -0.000246104 -0.000130713 -0.000055780 4 6 0.000093920 0.000005252 0.000336031 5 6 -0.000123362 0.000150711 -0.000075125 6 6 -0.000123484 -0.000150738 -0.000075293 7 1 0.000004983 -0.000091407 -0.000028758 8 1 0.000016460 -0.000070495 0.000043664 9 1 0.000016357 0.000070468 0.000043873 10 1 0.000004888 0.000091436 -0.000028719 11 1 0.000001699 -0.000024833 -0.000073535 12 1 0.000001666 0.000024906 -0.000073526 13 6 -0.000250168 -0.000267696 -0.000232263 14 6 -0.000250369 0.000267950 -0.000231695 15 1 -0.000013584 -0.000032910 -0.000067231 16 1 -0.000013526 0.000033105 -0.000067078 17 1 0.000034824 -0.000047405 -0.000022203 18 1 0.000034924 0.000047378 -0.000022140 19 6 -0.000248477 -0.000000016 0.000248681 20 8 0.000525053 -0.000180568 0.000150889 21 8 0.000524739 0.000180371 0.000150436 22 1 0.000051248 0.000000208 -0.000258685 23 1 0.000110453 -0.000000086 0.000057837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525053 RMS 0.000161654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384837 RMS 0.000086463 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= -2.95D-05 DEPred=-2.97D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-02 DXNew= 8.4853D-01 1.2200D-01 Trust test= 9.96D-01 RLast= 4.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01052 0.01164 0.01621 Eigenvalues --- 0.01840 0.01966 0.03032 0.03159 0.03711 Eigenvalues --- 0.04257 0.04479 0.04605 0.04831 0.04887 Eigenvalues --- 0.04944 0.05003 0.05535 0.06534 0.06854 Eigenvalues --- 0.07466 0.07565 0.07737 0.07817 0.08202 Eigenvalues --- 0.08376 0.08838 0.09660 0.10132 0.10208 Eigenvalues --- 0.11743 0.12147 0.12392 0.15066 0.16000 Eigenvalues --- 0.16865 0.18519 0.21664 0.23567 0.24233 Eigenvalues --- 0.25343 0.25536 0.27276 0.28069 0.28765 Eigenvalues --- 0.29802 0.32440 0.32905 0.33014 0.33071 Eigenvalues --- 0.33193 0.33194 0.33343 0.33380 0.33703 Eigenvalues --- 0.33878 0.34851 0.35907 0.36214 0.36233 Eigenvalues --- 0.37161 0.39042 0.51347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.87483336D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98744 0.03247 -0.01990 Iteration 1 RMS(Cart)= 0.00121991 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94354 -0.00012 -0.00003 -0.00027 -0.00029 2.94325 R2 2.85613 -0.00012 -0.00002 -0.00063 -0.00065 2.85548 R3 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R4 2.92741 -0.00010 -0.00005 0.00024 0.00019 2.92760 R5 2.94085 0.00008 0.00011 -0.00031 -0.00020 2.94065 R6 2.06734 0.00006 -0.00007 0.00031 0.00024 2.06757 R7 2.07373 0.00004 -0.00002 0.00014 0.00012 2.07384 R8 2.94354 -0.00012 -0.00003 -0.00027 -0.00029 2.94325 R9 2.06734 0.00006 -0.00007 0.00031 0.00024 2.06757 R10 2.07373 0.00004 -0.00002 0.00014 0.00012 2.07384 R11 2.85613 -0.00012 -0.00002 -0.00063 -0.00065 2.85548 R12 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R13 2.92741 -0.00010 -0.00005 0.00024 0.00019 2.92760 R14 2.52963 0.00014 0.00008 0.00020 0.00028 2.52991 R15 2.05372 -0.00007 0.00004 -0.00029 -0.00025 2.05347 R16 2.05372 -0.00008 0.00004 -0.00029 -0.00025 2.05347 R17 2.93474 0.00025 0.00001 0.00176 0.00177 2.93651 R18 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R19 2.69442 -0.00038 -0.00027 -0.00112 -0.00139 2.69304 R20 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R21 2.69443 -0.00038 -0.00027 -0.00112 -0.00139 2.69304 R22 2.67051 0.00021 -0.00028 0.00042 0.00014 2.67065 R23 2.67052 0.00021 -0.00028 0.00042 0.00014 2.67065 R24 2.07238 0.00001 0.00007 0.00025 0.00032 2.07270 R25 2.07809 0.00007 0.00011 0.00041 0.00052 2.07862 A1 1.88822 0.00005 0.00005 0.00069 0.00074 1.88896 A2 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A3 1.85110 -0.00006 -0.00014 -0.00010 -0.00023 1.85087 A4 1.96445 0.00001 0.00007 0.00028 0.00034 1.96479 A5 1.90125 -0.00006 -0.00003 -0.00080 -0.00083 1.90042 A6 1.91636 0.00002 0.00004 -0.00009 -0.00005 1.91631 A7 1.90865 0.00003 0.00003 0.00022 0.00024 1.90889 A8 1.90672 -0.00006 -0.00009 -0.00032 -0.00041 1.90631 A9 1.91177 0.00000 -0.00008 0.00021 0.00013 1.91190 A10 1.93682 0.00000 0.00005 -0.00009 -0.00004 1.93678 A11 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A12 1.86510 -0.00001 0.00010 -0.00026 -0.00015 1.86495 A13 1.90865 0.00003 0.00003 0.00022 0.00024 1.90889 A14 1.93682 0.00000 0.00005 -0.00009 -0.00004 1.93678 A15 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A16 1.90672 -0.00006 -0.00009 -0.00032 -0.00041 1.90631 A17 1.91176 0.00000 -0.00008 0.00021 0.00013 1.91190 A18 1.86510 -0.00001 0.00010 -0.00026 -0.00015 1.86495 A19 1.88823 0.00005 0.00005 0.00069 0.00074 1.88896 A20 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A21 1.85111 -0.00006 -0.00014 -0.00010 -0.00023 1.85087 A22 1.96445 0.00001 0.00007 0.00028 0.00034 1.96479 A23 1.90125 -0.00006 -0.00003 -0.00080 -0.00083 1.90042 A24 1.91636 0.00002 0.00004 -0.00009 -0.00005 1.91631 A25 1.99719 0.00003 0.00003 0.00020 0.00023 1.99743 A26 2.12086 -0.00003 0.00019 0.00003 0.00022 2.12108 A27 2.16513 0.00001 -0.00022 -0.00023 -0.00045 2.16468 A28 1.99719 0.00003 0.00003 0.00020 0.00023 1.99743 A29 2.12086 -0.00003 0.00019 0.00003 0.00022 2.12108 A30 2.16513 0.00001 -0.00022 -0.00023 -0.00045 2.16468 A31 1.91169 0.00000 0.00005 -0.00022 -0.00017 1.91152 A32 1.90726 0.00009 -0.00014 0.00090 0.00076 1.90802 A33 1.98889 -0.00023 -0.00003 -0.00201 -0.00204 1.98685 A34 1.95443 -0.00002 -0.00013 0.00060 0.00047 1.95490 A35 1.83077 0.00008 -0.00004 0.00006 0.00002 1.83079 A36 1.87063 0.00007 0.00029 0.00065 0.00094 1.87157 A37 1.91169 0.00000 0.00005 -0.00022 -0.00017 1.91152 A38 1.90726 0.00009 -0.00014 0.00089 0.00076 1.90802 A39 1.98888 -0.00023 -0.00003 -0.00201 -0.00203 1.98685 A40 1.95443 -0.00002 -0.00013 0.00060 0.00047 1.95490 A41 1.83077 0.00008 -0.00004 0.00006 0.00002 1.83079 A42 1.87064 0.00007 0.00029 0.00065 0.00094 1.87157 A43 1.88430 0.00009 0.00009 0.00050 0.00059 1.88489 A44 1.89986 -0.00008 0.00015 -0.00082 -0.00066 1.89920 A45 1.92992 -0.00005 0.00010 -0.00015 -0.00005 1.92986 A46 1.89986 -0.00008 0.00015 -0.00082 -0.00067 1.89920 A47 1.92991 -0.00005 0.00010 -0.00015 -0.00005 1.92986 A48 1.91921 0.00018 -0.00057 0.00139 0.00081 1.92002 A49 1.89612 -0.00011 -0.00001 0.00090 0.00089 1.89700 A50 1.89612 -0.00011 -0.00001 0.00090 0.00088 1.89700 D1 -0.95594 0.00009 0.00009 0.00085 0.00094 -0.95500 D2 1.16696 0.00008 0.00011 0.00068 0.00078 1.16774 D3 -3.07877 0.00003 0.00014 0.00031 0.00044 -3.07832 D4 -3.12021 0.00002 -0.00003 0.00003 0.00000 -3.12021 D5 -0.99732 0.00000 -0.00001 -0.00014 -0.00015 -0.99746 D6 1.04014 -0.00004 0.00002 -0.00051 -0.00049 1.03965 D7 1.08162 0.00002 0.00001 0.00020 0.00021 1.08183 D8 -3.07867 0.00000 0.00003 0.00003 0.00006 -3.07861 D9 -1.04121 -0.00004 0.00006 -0.00034 -0.00028 -1.04150 D10 1.00931 -0.00010 -0.00009 -0.00092 -0.00101 1.00829 D11 -2.13236 -0.00006 -0.00009 -0.00091 -0.00100 -2.13336 D12 -3.12522 -0.00001 -0.00001 -0.00026 -0.00028 -3.12550 D13 0.01629 0.00002 -0.00001 -0.00025 -0.00027 0.01603 D14 -0.99555 -0.00003 0.00006 -0.00076 -0.00070 -0.99624 D15 2.14597 0.00001 0.00006 -0.00075 -0.00069 2.14528 D16 -1.08366 0.00001 -0.00002 0.00009 0.00007 -1.08359 D17 1.06331 0.00004 -0.00024 0.00128 0.00104 1.06435 D18 -3.12802 0.00005 0.00001 0.00143 0.00144 -3.12658 D19 0.94512 0.00001 -0.00005 0.00045 0.00040 0.94552 D20 3.09208 0.00004 -0.00027 0.00164 0.00137 3.09345 D21 -1.09925 0.00005 -0.00002 0.00179 0.00177 -1.09748 D22 3.10365 0.00000 0.00004 0.00021 0.00025 3.10390 D23 -1.03257 0.00003 -0.00018 0.00140 0.00121 -1.03135 D24 1.05929 0.00004 0.00007 0.00155 0.00161 1.06090 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D26 2.10465 -0.00005 -0.00007 -0.00032 -0.00038 2.10427 D27 -2.10923 -0.00004 0.00009 -0.00055 -0.00046 -2.10969 D28 -2.10462 0.00005 0.00007 0.00030 0.00037 -2.10425 D29 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D30 2.06933 0.00001 0.00015 -0.00024 -0.00009 2.06924 D31 2.10925 0.00004 -0.00009 0.00054 0.00045 2.10970 D32 -2.06930 -0.00001 -0.00015 0.00023 0.00007 -2.06922 D33 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D34 0.95592 -0.00009 -0.00009 -0.00084 -0.00093 0.95499 D35 3.12020 -0.00002 0.00003 -0.00002 0.00000 3.12020 D36 -1.08163 -0.00002 -0.00001 -0.00020 -0.00021 -1.08184 D37 -1.16698 -0.00008 -0.00010 -0.00067 -0.00077 -1.16775 D38 0.99730 0.00000 0.00001 0.00015 0.00016 0.99745 D39 3.07866 0.00000 -0.00003 -0.00003 -0.00005 3.07860 D40 3.07875 -0.00003 -0.00013 -0.00030 -0.00043 3.07831 D41 -1.04016 0.00004 -0.00002 0.00052 0.00050 -1.03966 D42 1.04120 0.00004 -0.00006 0.00034 0.00029 1.04149 D43 -1.00931 0.00010 0.00009 0.00092 0.00101 -1.00829 D44 2.13236 0.00006 0.00009 0.00091 0.00100 2.13337 D45 3.12522 0.00001 0.00001 0.00026 0.00028 3.12550 D46 -0.01629 -0.00002 0.00001 0.00025 0.00027 -0.01603 D47 0.99555 0.00003 -0.00006 0.00076 0.00070 0.99624 D48 -2.14597 -0.00001 -0.00006 0.00075 0.00068 -2.14528 D49 1.08364 -0.00001 0.00002 -0.00009 -0.00006 1.08358 D50 -1.06333 -0.00004 0.00024 -0.00127 -0.00103 -1.06436 D51 3.12800 -0.00005 -0.00001 -0.00142 -0.00143 3.12657 D52 -0.94514 -0.00001 0.00005 -0.00045 -0.00039 -0.94553 D53 -3.09211 -0.00004 0.00027 -0.00163 -0.00136 -3.09347 D54 1.09922 -0.00005 0.00002 -0.00178 -0.00176 1.09746 D55 -3.10367 0.00000 -0.00003 -0.00020 -0.00024 -3.10391 D56 1.03255 -0.00003 0.00019 -0.00139 -0.00121 1.03134 D57 -1.05931 -0.00004 -0.00007 -0.00154 -0.00161 -1.06092 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.14151 -0.00003 0.00000 -0.00001 -0.00001 -3.14152 D60 3.14152 0.00003 0.00000 0.00001 0.00001 3.14153 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D63 2.11879 0.00010 -0.00023 0.00137 0.00115 2.11993 D64 -2.14139 0.00023 0.00003 0.00247 0.00250 -2.13888 D65 -2.11875 -0.00010 0.00023 -0.00139 -0.00116 -2.11991 D66 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D67 2.02303 0.00012 0.00025 0.00109 0.00135 2.02438 D68 2.14143 -0.00023 -0.00003 -0.00249 -0.00252 2.13891 D69 -2.02299 -0.00012 -0.00026 -0.00111 -0.00136 -2.02435 D70 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D71 1.85771 -0.00004 0.00001 0.00182 0.00183 1.85954 D72 -0.23293 0.00004 -0.00001 0.00318 0.00317 -0.22975 D73 -2.31310 -0.00001 0.00002 0.00215 0.00217 -2.31092 D74 -1.85774 0.00004 -0.00001 -0.00181 -0.00182 -1.85956 D75 0.23289 -0.00004 0.00001 -0.00316 -0.00316 0.22973 D76 2.31306 0.00001 -0.00002 -0.00213 -0.00216 2.31090 D77 0.38906 -0.00005 0.00004 -0.00535 -0.00531 0.38375 D78 2.44879 -0.00015 0.00035 -0.00649 -0.00614 2.44265 D79 -1.72430 -0.00001 -0.00019 -0.00539 -0.00559 -1.72989 D80 -0.38904 0.00005 -0.00004 0.00534 0.00530 -0.38374 D81 -2.44877 0.00015 -0.00035 0.00648 0.00613 -2.44264 D82 1.72432 0.00001 0.00019 0.00539 0.00558 1.72990 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.005591 0.001800 NO RMS Displacement 0.001220 0.001200 NO Predicted change in Energy=-4.808268D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773497 -1.294588 0.109900 2 6 0 2.076769 -0.777515 -0.568276 3 6 0 2.076524 0.778613 -0.567666 4 6 0 0.773094 1.294743 0.110924 5 6 0 0.674636 0.668904 1.482756 6 6 0 0.674844 -0.669865 1.482226 7 1 0 0.754900 -2.387855 0.143849 8 1 0 2.943820 -1.169142 -0.027966 9 1 0 2.943456 1.170090 -0.027058 10 1 0 0.754156 2.387977 0.145739 11 1 0 0.609959 1.276612 2.381260 12 1 0 0.610356 -1.278305 2.380249 13 6 0 -0.397552 -0.776726 -0.762190 14 6 0 -0.397799 0.777206 -0.761569 15 1 0 -0.304926 -1.187410 -1.775260 16 1 0 -0.305317 1.188728 -1.774312 17 1 0 2.137308 -1.167400 -1.592327 18 1 0 2.136930 1.169320 -1.591412 19 6 0 -2.299867 -0.000484 0.285473 20 8 0 -1.685224 -1.143475 -0.274042 21 8 0 -1.685580 1.143155 -0.273108 22 1 0 -3.362108 -0.000539 0.012221 23 1 0 -2.192856 -0.000913 1.380211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557500 0.000000 3 C 2.540696 1.556127 0.000000 4 C 2.589331 2.540696 1.557500 0.000000 5 C 2.397875 2.874863 2.486273 1.511056 0.000000 6 C 1.511056 2.486271 2.874866 2.397875 1.338769 7 H 1.093952 2.201740 3.504206 3.682790 3.338096 8 H 2.178312 1.094113 2.199370 3.286650 3.287839 9 H 3.286657 2.199370 1.094113 2.178314 2.770969 10 H 3.682790 3.504206 2.201739 1.093952 2.179255 11 H 3.434660 3.882104 3.330913 2.276261 1.086648 12 H 2.276261 3.330910 3.882108 3.434660 2.145052 13 C 1.549218 2.481908 2.928817 2.534506 2.877362 14 C 2.534506 2.928823 2.481909 1.549218 2.489747 15 H 2.174468 2.701351 3.315846 3.298621 3.875579 16 H 3.298629 3.315866 2.701361 2.174471 3.440787 17 H 2.184888 1.097431 2.200134 3.290029 3.868792 18 H 3.290023 2.200134 1.097431 2.184886 3.440817 19 C 3.339326 4.526324 4.526327 3.339336 3.275551 20 O 2.493102 3.791187 4.234546 3.483738 3.455430 21 O 3.483726 4.234545 3.791185 2.493098 2.979697 22 H 4.334436 5.524677 5.524678 4.334442 4.348095 23 H 3.476569 4.757038 4.757046 3.476589 2.946469 6 7 8 9 10 6 C 0.000000 7 H 2.179255 0.000000 8 H 2.770959 2.511205 0.000000 9 H 3.287853 4.180665 2.339232 0.000000 10 H 3.338096 4.775833 4.180657 2.511203 0.000000 11 H 2.145052 4.295968 4.151264 3.355078 2.500696 12 H 1.086648 2.500696 3.355067 4.151280 4.295968 13 C 2.489750 2.178254 3.443521 3.936095 3.487995 14 C 2.877358 3.487995 3.936097 3.443523 2.178254 15 H 3.440788 2.499456 3.688865 4.377900 4.194673 16 H 3.875580 4.194681 4.377918 3.688871 2.499455 17 H 3.440817 2.532760 1.760025 2.926397 4.192217 18 H 3.868791 4.192210 2.926403 1.760025 2.532762 19 C 3.275545 3.879588 5.381474 5.381483 3.879604 20 O 2.979716 2.770799 4.635651 5.180566 4.312533 21 O 3.455407 4.312521 5.180556 4.635649 2.770799 22 H 4.348091 4.760920 6.413422 6.413428 4.760931 23 H 2.946456 3.989404 5.452812 5.452830 3.989436 11 12 13 14 15 11 H 0.000000 12 H 2.554918 0.000000 13 C 3.887487 3.338021 0.000000 14 C 3.338017 3.887482 1.553932 0.000000 15 H 4.917833 4.256085 1.097065 2.212671 0.000000 16 H 4.256081 4.917833 2.212670 1.097065 2.376139 17 H 4.908705 4.257375 2.695787 3.301275 2.449158 18 H 4.257378 4.908705 3.301257 2.695782 3.398623 19 C 3.806624 3.806614 2.306286 2.306288 3.104062 20 O 4.263252 3.511855 1.425094 2.363083 2.039806 21 O 3.511834 4.263226 2.363084 1.425095 3.097451 22 H 4.797998 4.797990 3.160818 3.160818 3.734985 23 H 3.238818 3.238796 2.900842 2.900848 3.863813 16 17 18 19 20 16 H 0.000000 17 H 3.398658 0.000000 18 H 2.449163 2.336719 0.000000 19 C 3.104057 4.957454 4.957450 0.000000 20 O 3.097438 4.043539 4.657611 1.413248 0.000000 21 O 2.039808 4.657626 4.043538 1.413249 2.286630 22 H 3.734974 5.846342 5.846335 1.096824 2.049436 23 H 3.863815 5.380241 5.380244 1.099956 2.073569 21 22 23 21 O 0.000000 22 H 2.049438 0.000000 23 H 2.073568 1.799597 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730902 1.294665 0.107951 2 6 0 -2.033627 0.778075 -0.571642 3 6 0 -2.033630 -0.778052 -0.571665 4 6 0 -0.730911 -1.294666 0.107922 5 6 0 -0.633625 -0.669401 1.480099 6 6 0 -0.633618 0.669368 1.480114 7 1 0 -0.712162 2.387915 0.142363 8 1 0 -2.901116 1.169621 -0.031976 9 1 0 -2.901125 -1.169611 -0.032019 10 1 0 -0.712180 -2.387918 0.142310 11 1 0 -0.569877 -1.277486 2.378415 12 1 0 -0.569865 1.277432 2.378444 13 6 0 0.440872 0.776971 -0.763265 14 6 0 0.440871 -0.776961 -0.763275 15 1 0 0.349250 1.188081 -1.776253 16 1 0 0.349261 -1.188057 -1.776271 17 1 0 -2.093156 1.168386 -1.595589 18 1 0 -2.093151 -1.168333 -1.595624 19 6 0 2.342093 -0.000001 0.285844 20 8 0 1.728150 1.143315 -0.273775 21 8 0 1.728141 -1.143315 -0.273771 22 1 0 3.404586 -0.000004 0.013575 23 1 0 2.234068 0.000000 1.380482 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401113 1.1622249 1.0594496 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9046529715 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Endo\endoprod_GS_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000421 0.000000 Ang= 0.05 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) = -500.585707386 A.U. after 7 cycles NFock= 7 Conv=0.87D-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 0.000075600 -0.000024526 -0.000001596 2 6 -0.000055758 0.000033817 0.000040845 3 6 -0.000055724 -0.000033899 0.000040677 4 6 0.000075536 0.000024488 -0.000001602 5 6 -0.000020874 -0.000093540 0.000004593 6 6 -0.000020996 0.000093485 0.000004618 7 1 -0.000004430 0.000021836 -0.000016606 8 1 -0.000005537 -0.000021855 -0.000016436 9 1 -0.000005589 0.000021876 -0.000016336 10 1 -0.000004437 -0.000021808 -0.000016633 11 1 -0.000012004 0.000043753 -0.000011604 12 1 -0.000012000 -0.000043723 -0.000011656 13 6 0.000022741 0.000051260 -0.000161488 14 6 0.000022683 -0.000051024 -0.000161325 15 1 -0.000003160 0.000042075 0.000021294 16 1 -0.000003104 -0.000041997 0.000021338 17 1 0.000009753 -0.000025055 0.000013893 18 1 0.000009796 0.000025020 0.000013936 19 6 -0.000415175 -0.000000046 0.000188206 20 8 0.000124371 -0.000127526 0.000139508 21 8 0.000124149 0.000127278 0.000139212 22 1 0.000082021 0.000000104 -0.000076837 23 1 0.000072137 0.000000007 -0.000136001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415175 RMS 0.000081767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131648 RMS 0.000031831 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= -5.96D-06 DEPred=-4.81D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 8.4853D-01 5.3100D-02 Trust test= 1.24D+00 RLast= 1.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00729 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02956 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04614 0.04853 0.04891 Eigenvalues --- 0.04943 0.05016 0.05471 0.06535 0.06668 Eigenvalues --- 0.07455 0.07566 0.07740 0.07893 0.08384 Eigenvalues --- 0.08468 0.08780 0.09216 0.10140 0.10370 Eigenvalues --- 0.11745 0.12150 0.12553 0.15300 0.16000 Eigenvalues --- 0.16852 0.18523 0.21770 0.23883 0.24230 Eigenvalues --- 0.25536 0.25930 0.27233 0.28070 0.28841 Eigenvalues --- 0.29991 0.32674 0.32905 0.33014 0.33070 Eigenvalues --- 0.33194 0.33196 0.33359 0.33380 0.33794 Eigenvalues --- 0.34443 0.35570 0.35919 0.36214 0.37146 Eigenvalues --- 0.39053 0.39392 0.52177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.08641283D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37758 -0.33559 -0.06612 0.02414 Iteration 1 RMS(Cart)= 0.00117827 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94325 -0.00006 -0.00004 -0.00030 -0.00034 2.94291 R2 2.85548 0.00000 -0.00027 0.00008 -0.00019 2.85529 R3 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R4 2.92760 0.00000 0.00022 -0.00002 0.00020 2.92780 R5 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94047 R6 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R7 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R8 2.94325 -0.00006 -0.00004 -0.00030 -0.00034 2.94291 R9 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R10 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R11 2.85548 0.00000 -0.00027 0.00008 -0.00019 2.85529 R12 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R13 2.92760 0.00000 0.00022 -0.00002 0.00020 2.92780 R14 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R15 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 R16 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 R17 2.93651 -0.00006 0.00073 -0.00054 0.00019 2.93670 R18 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R19 2.69304 0.00006 -0.00028 0.00002 -0.00026 2.69278 R20 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R21 2.69304 0.00006 -0.00028 0.00002 -0.00026 2.69278 R22 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R23 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R24 2.07270 -0.00006 0.00011 -0.00014 -0.00003 2.07266 R25 2.07862 -0.00013 0.00014 -0.00038 -0.00024 2.07837 A1 1.88896 0.00001 0.00021 0.00014 0.00035 1.88931 A2 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A3 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A4 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A5 1.90042 -0.00003 -0.00027 -0.00030 -0.00057 1.89985 A6 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A7 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A8 1.90631 0.00000 0.00000 -0.00008 -0.00008 1.90624 A9 1.91190 -0.00001 0.00015 -0.00025 -0.00010 1.91180 A10 1.93678 0.00002 -0.00012 0.00027 0.00015 1.93693 A11 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A12 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A13 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A14 1.93678 0.00002 -0.00012 0.00027 0.00015 1.93693 A15 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A16 1.90631 0.00000 0.00000 -0.00008 -0.00008 1.90624 A17 1.91190 -0.00001 0.00015 -0.00025 -0.00010 1.91180 A18 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A19 1.88896 0.00001 0.00021 0.00014 0.00035 1.88931 A20 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A21 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A22 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A23 1.90042 -0.00003 -0.00027 -0.00030 -0.00057 1.89985 A24 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A25 1.99743 0.00000 0.00005 -0.00005 0.00000 1.99743 A26 2.12108 -0.00004 -0.00007 -0.00009 -0.00017 2.12091 A27 2.16468 0.00004 0.00002 0.00014 0.00016 2.16485 A28 1.99743 0.00000 0.00005 -0.00005 0.00000 1.99743 A29 2.12108 -0.00004 -0.00007 -0.00009 -0.00017 2.12091 A30 2.16468 0.00004 0.00002 0.00014 0.00016 2.16485 A31 1.91152 0.00000 -0.00014 0.00007 -0.00007 1.91144 A32 1.90802 0.00003 0.00044 0.00003 0.00048 1.90850 A33 1.98685 -0.00006 -0.00065 -0.00044 -0.00109 1.98576 A34 1.95490 -0.00002 0.00030 -0.00038 -0.00008 1.95482 A35 1.83079 0.00003 0.00002 0.00016 0.00018 1.83096 A36 1.87157 0.00002 0.00002 0.00056 0.00058 1.87215 A37 1.91152 0.00000 -0.00014 0.00007 -0.00008 1.91144 A38 1.90802 0.00003 0.00044 0.00003 0.00047 1.90850 A39 1.98685 -0.00006 -0.00065 -0.00044 -0.00109 1.98576 A40 1.95490 -0.00002 0.00030 -0.00038 -0.00008 1.95482 A41 1.83079 0.00003 0.00002 0.00016 0.00018 1.83096 A42 1.87157 0.00002 0.00002 0.00056 0.00057 1.87215 A43 1.88489 -0.00005 0.00009 0.00010 0.00018 1.88507 A44 1.89920 0.00002 -0.00039 0.00046 0.00007 1.89927 A45 1.92986 -0.00004 -0.00012 -0.00058 -0.00070 1.92916 A46 1.89920 0.00002 -0.00039 0.00046 0.00007 1.89927 A47 1.92986 -0.00004 -0.00012 -0.00058 -0.00070 1.92916 A48 1.92002 0.00009 0.00090 0.00018 0.00107 1.92109 A49 1.89700 0.00001 0.00047 0.00058 0.00104 1.89804 A50 1.89700 0.00001 0.00047 0.00058 0.00104 1.89804 D1 -0.95500 0.00001 0.00025 0.00003 0.00028 -0.95472 D2 1.16774 0.00002 0.00014 0.00031 0.00045 1.16819 D3 -3.07832 0.00000 0.00004 -0.00001 0.00002 -3.07830 D4 -3.12021 -0.00001 0.00005 -0.00023 -0.00017 -3.12038 D5 -0.99746 0.00001 -0.00006 0.00005 0.00000 -0.99747 D6 1.03965 -0.00002 -0.00016 -0.00027 -0.00043 1.03922 D7 1.08183 -0.00001 0.00009 -0.00017 -0.00008 1.08175 D8 -3.07861 0.00000 -0.00002 0.00011 0.00009 -3.07852 D9 -1.04150 -0.00002 -0.00013 -0.00021 -0.00034 -1.04183 D10 1.00829 0.00000 -0.00027 -0.00007 -0.00034 1.00795 D11 -2.13336 0.00000 -0.00030 -0.00062 -0.00092 -2.13428 D12 -3.12550 0.00000 -0.00010 0.00009 -0.00001 -3.12551 D13 0.01603 0.00000 -0.00013 -0.00046 -0.00059 0.01544 D14 -0.99624 -0.00002 -0.00036 -0.00017 -0.00053 -0.99678 D15 2.14528 -0.00002 -0.00039 -0.00073 -0.00111 2.14417 D16 -1.08359 0.00001 0.00005 0.00012 0.00018 -1.08341 D17 1.06435 0.00000 0.00062 -0.00029 0.00034 1.06468 D18 -3.12658 0.00001 0.00053 0.00016 0.00069 -3.12590 D19 0.94552 0.00002 0.00022 0.00022 0.00044 0.94596 D20 3.09345 0.00001 0.00079 -0.00019 0.00060 3.09405 D21 -1.09748 0.00002 0.00069 0.00026 0.00095 -1.09653 D22 3.10390 0.00001 0.00005 0.00012 0.00017 3.10407 D23 -1.03135 0.00000 0.00062 -0.00029 0.00033 -1.03102 D24 1.06090 0.00000 0.00052 0.00016 0.00068 1.06158 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.10427 0.00000 -0.00004 0.00007 0.00003 2.10430 D27 -2.10969 0.00000 -0.00027 0.00021 -0.00006 -2.10975 D28 -2.10425 0.00000 0.00003 -0.00007 -0.00004 -2.10429 D29 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D30 2.06924 0.00000 -0.00024 0.00014 -0.00010 2.06914 D31 2.10970 0.00000 0.00027 -0.00021 0.00005 2.10976 D32 -2.06922 0.00000 0.00023 -0.00014 0.00009 -2.06913 D33 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D34 0.95499 -0.00001 -0.00025 -0.00003 -0.00027 0.95472 D35 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D36 -1.08184 0.00001 -0.00008 0.00017 0.00009 -1.08175 D37 -1.16775 -0.00002 -0.00014 -0.00031 -0.00044 -1.16820 D38 0.99745 -0.00001 0.00006 -0.00005 0.00001 0.99746 D39 3.07860 0.00000 0.00002 -0.00011 -0.00008 3.07852 D40 3.07831 0.00000 -0.00003 0.00002 -0.00001 3.07830 D41 -1.03966 0.00002 0.00016 0.00027 0.00044 -1.03923 D42 1.04149 0.00002 0.00013 0.00022 0.00034 1.04183 D43 -1.00829 0.00000 0.00027 0.00007 0.00034 -1.00795 D44 2.13337 0.00000 0.00030 0.00062 0.00092 2.13429 D45 3.12550 0.00000 0.00011 -0.00009 0.00001 3.12551 D46 -0.01603 0.00000 0.00013 0.00046 0.00059 -0.01544 D47 0.99624 0.00002 0.00036 0.00017 0.00053 0.99678 D48 -2.14528 0.00002 0.00039 0.00073 0.00111 -2.14417 D49 1.08358 -0.00001 -0.00005 -0.00012 -0.00017 1.08340 D50 -1.06436 0.00000 -0.00062 0.00029 -0.00033 -1.06469 D51 3.12657 -0.00001 -0.00053 -0.00015 -0.00068 3.12589 D52 -0.94553 -0.00002 -0.00022 -0.00022 -0.00043 -0.94596 D53 -3.09347 -0.00001 -0.00078 0.00019 -0.00059 -3.09406 D54 1.09746 -0.00002 -0.00069 -0.00025 -0.00094 1.09652 D55 -3.10391 -0.00001 -0.00005 -0.00012 -0.00017 -3.10408 D56 1.03134 0.00000 -0.00061 0.00029 -0.00032 1.03102 D57 -1.06092 0.00000 -0.00052 -0.00015 -0.00067 -1.06159 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.14152 0.00000 0.00003 0.00057 0.00060 -3.14093 D60 3.14153 0.00000 -0.00003 -0.00057 -0.00060 3.14093 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D63 2.11993 0.00002 0.00066 -0.00017 0.00049 2.12042 D64 -2.13888 0.00005 0.00084 0.00039 0.00123 -2.13765 D65 -2.11991 -0.00002 -0.00066 0.00016 -0.00050 -2.12041 D66 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D67 2.02438 0.00003 0.00018 0.00056 0.00074 2.02511 D68 2.13891 -0.00005 -0.00084 -0.00040 -0.00124 2.13766 D69 -2.02435 -0.00003 -0.00018 -0.00057 -0.00075 -2.02510 D70 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D71 1.85954 0.00002 0.00088 0.00201 0.00289 1.86243 D72 -0.22975 0.00003 0.00140 0.00207 0.00348 -0.22628 D73 -2.31092 0.00003 0.00104 0.00216 0.00321 -2.30771 D74 -1.85956 -0.00002 -0.00087 -0.00200 -0.00288 -1.86244 D75 0.22973 -0.00003 -0.00140 -0.00206 -0.00346 0.22627 D76 2.31090 -0.00003 -0.00104 -0.00216 -0.00319 2.30770 D77 0.38375 -0.00007 -0.00240 -0.00356 -0.00596 0.37779 D78 2.44265 -0.00007 -0.00302 -0.00271 -0.00573 2.43692 D79 -1.72989 0.00003 -0.00224 -0.00255 -0.00479 -1.73468 D80 -0.38374 0.00007 0.00240 0.00356 0.00595 -0.37778 D81 -2.44264 0.00007 0.00302 0.00270 0.00572 -2.43692 D82 1.72990 -0.00003 0.00224 0.00255 0.00478 1.73469 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008094 0.001800 NO RMS Displacement 0.001178 0.001200 YES Predicted change in Energy=-1.410602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774204 -1.294565 0.109838 2 6 0 2.077123 -0.777464 -0.568581 3 6 0 2.076878 0.778564 -0.567967 4 6 0 0.773798 1.294719 0.110863 5 6 0 0.675011 0.668916 1.482575 6 6 0 0.675221 -0.669880 1.482045 7 1 0 0.755626 -2.387871 0.143584 8 1 0 2.944317 -1.169259 -0.028541 9 1 0 2.943950 1.170207 -0.027621 10 1 0 0.754876 2.387992 0.145475 11 1 0 0.609584 1.276758 2.380907 12 1 0 0.609984 -1.278453 2.379895 13 6 0 -0.397444 -0.776779 -0.761678 14 6 0 -0.397691 0.777254 -0.761060 15 1 0 -0.305885 -1.187386 -1.774892 16 1 0 -0.306267 1.188696 -1.773948 17 1 0 2.137453 -1.167588 -1.592570 18 1 0 2.137081 1.169515 -1.591648 19 6 0 -2.301027 -0.000482 0.285695 20 8 0 -1.684051 -1.143736 -0.271282 21 8 0 -1.684409 1.143414 -0.270363 22 1 0 -3.362172 -0.000537 0.008289 23 1 0 -2.197139 -0.000904 1.380605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557320 0.000000 3 C 2.540521 1.556028 0.000000 4 C 2.589284 2.540521 1.557320 0.000000 5 C 2.397813 2.874922 2.486358 1.510954 0.000000 6 C 1.510954 2.486358 2.874924 2.397813 1.338797 7 H 1.093984 2.201578 3.504044 3.682780 3.338165 8 H 2.178128 1.094154 2.199420 3.286606 3.288178 9 H 3.286608 2.199420 1.094154 2.178128 2.771294 10 H 3.682780 3.504044 2.201578 1.093984 2.179320 11 H 3.434611 3.882394 3.331217 2.276047 1.086624 12 H 2.276046 3.331216 3.882395 3.434611 2.145148 13 C 1.549324 2.482090 2.928974 2.534608 2.876955 14 C 2.534608 2.928976 2.482091 1.549324 2.489242 15 H 2.174923 2.702212 3.316502 3.298884 3.875450 16 H 3.298887 3.316511 2.702217 2.174924 3.440642 17 H 2.184666 1.097447 2.200225 3.290015 3.868851 18 H 3.290013 2.200225 1.097447 2.184665 3.440799 19 C 3.341051 4.527879 4.527880 3.341056 3.276799 20 O 2.492192 3.790643 4.234128 3.483262 3.453534 21 O 3.483257 4.234127 3.790642 2.492190 2.977382 22 H 4.335254 5.524702 5.524702 4.335257 4.349774 23 H 3.480990 4.761480 4.761484 3.480998 2.950983 6 7 8 9 10 6 C 0.000000 7 H 2.179320 0.000000 8 H 2.771290 2.510978 0.000000 9 H 3.288183 4.180669 2.339466 0.000000 10 H 3.338165 4.775864 4.180666 2.510978 0.000000 11 H 2.145148 4.296097 4.152038 3.355834 2.500621 12 H 1.086624 2.500621 3.355831 4.152044 4.296097 13 C 2.489243 2.178231 3.443676 3.936307 3.488057 14 C 2.876953 3.488057 3.936308 3.443677 2.178231 15 H 3.440643 2.499704 3.689700 4.378656 4.194801 16 H 3.875450 4.194804 4.378664 3.689703 2.499704 17 H 3.440799 2.532345 1.759893 2.926566 4.192192 18 H 3.868850 4.192189 2.926568 1.759893 2.532346 19 C 3.276797 3.881102 5.383161 5.383164 3.881109 20 O 2.977391 2.769839 4.634799 5.179970 4.312209 21 O 3.453524 4.312204 5.179966 4.634798 2.769839 22 H 4.349772 4.761715 6.413975 6.413978 4.761720 23 H 2.950978 3.993326 5.457593 5.457600 3.993340 11 12 13 14 15 11 H 0.000000 12 H 2.555211 0.000000 13 C 3.886767 3.337076 0.000000 14 C 3.337074 3.886765 1.554034 0.000000 15 H 4.917393 4.255511 1.097080 2.212713 0.000000 16 H 4.255509 4.917393 2.212712 1.097080 2.376083 17 H 4.908944 4.257457 2.696074 3.301632 2.450210 18 H 4.257458 4.908944 3.301625 2.696073 3.399506 19 C 3.806955 3.806950 2.307218 2.307219 3.104087 20 O 4.260711 3.508488 1.424956 2.363220 2.040120 21 O 3.508478 4.260699 2.363220 1.424957 3.097833 22 H 4.799546 4.799543 3.159907 3.159906 3.732189 23 H 3.242024 3.242014 2.903491 2.903494 3.865456 16 17 18 19 20 16 H 0.000000 17 H 3.399520 0.000000 18 H 2.450214 2.337104 0.000000 19 C 3.104084 4.958842 4.958841 0.000000 20 O 3.097827 4.043545 4.657847 1.413476 0.000000 21 O 2.040121 4.657853 4.043546 1.413476 2.287150 22 H 3.732184 5.845565 5.845563 1.096806 2.049672 23 H 3.865457 5.384200 5.384202 1.099828 2.073175 21 22 23 21 O 0.000000 22 H 2.049673 0.000000 23 H 2.073175 1.800154 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731212 1.294642 0.107941 2 6 0 -2.034085 0.778019 -0.570932 3 6 0 -2.034086 -0.778009 -0.570942 4 6 0 -0.731217 -1.294643 0.107928 5 6 0 -0.632590 -0.669406 1.479910 6 6 0 -0.632588 0.669391 1.479917 7 1 0 -0.712467 2.387931 0.142129 8 1 0 -2.901319 1.169735 -0.030899 9 1 0 -2.901323 -1.169731 -0.030917 10 1 0 -0.712475 -2.387932 0.142105 11 1 0 -0.567430 -1.277618 2.378010 12 1 0 -0.567425 1.277593 2.378023 13 6 0 0.440519 0.777019 -0.763561 14 6 0 0.440519 -0.777015 -0.763566 15 1 0 0.349217 1.188047 -1.776627 16 1 0 0.349221 -1.188036 -1.776636 17 1 0 -2.094158 1.168564 -1.594776 18 1 0 -2.094157 -1.168540 -1.594791 19 6 0 2.343780 -0.000001 0.283861 20 8 0 1.727091 1.143575 -0.272774 21 8 0 1.727087 -1.143575 -0.272772 22 1 0 3.404978 -0.000002 0.006656 23 1 0 2.239685 0.000000 1.378752 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404777 1.1623218 1.0593412 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9082237677 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Endo\endoprod_GS_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000216 0.000000 Ang= 0.02 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) = -500.585709212 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 0.000010104 -0.000039750 -0.000097732 2 6 0.000018957 -0.000024462 0.000027108 3 6 0.000018966 0.000024425 0.000027085 4 6 0.000010038 0.000039803 -0.000097661 5 6 -0.000014995 -0.000119548 0.000035802 6 6 -0.000015077 0.000119541 0.000035890 7 1 -0.000002887 0.000042201 0.000003787 8 1 -0.000014246 0.000007190 -0.000018488 9 1 -0.000014263 -0.000007182 -0.000018477 10 1 -0.000002865 -0.000042211 0.000003751 11 1 -0.000003911 0.000032835 0.000013283 12 1 -0.000003902 -0.000032853 0.000013266 13 6 0.000043439 0.000162603 -0.000033960 14 6 0.000043465 -0.000162516 -0.000033992 15 1 0.000001945 0.000024350 0.000024994 16 1 0.000001968 -0.000024331 0.000025012 17 1 0.000003269 0.000002504 0.000006957 18 1 0.000003280 -0.000002512 0.000006963 19 6 0.000021576 0.000000070 -0.000000208 20 8 -0.000062121 -0.000090290 0.000071075 21 8 -0.000062231 0.000090112 0.000070962 22 1 0.000045524 0.000000036 -0.000008628 23 1 -0.000026032 -0.000000013 -0.000056789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162603 RMS 0.000049182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108719 RMS 0.000020856 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.83D-06 DEPred=-1.41D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9459D-02 Trust test= 1.29D+00 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03034 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04843 0.04894 Eigenvalues --- 0.04943 0.05012 0.05502 0.06535 0.06873 Eigenvalues --- 0.07487 0.07567 0.07741 0.07930 0.08388 Eigenvalues --- 0.08430 0.08788 0.09268 0.10145 0.10594 Eigenvalues --- 0.11746 0.12149 0.12701 0.15070 0.16000 Eigenvalues --- 0.16847 0.18526 0.21787 0.24076 0.24229 Eigenvalues --- 0.25536 0.25909 0.27387 0.28070 0.28694 Eigenvalues --- 0.30306 0.32822 0.32905 0.33014 0.33127 Eigenvalues --- 0.33194 0.33213 0.33376 0.33380 0.33822 Eigenvalues --- 0.34202 0.35747 0.35931 0.36214 0.37056 Eigenvalues --- 0.39064 0.39538 0.52408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.51036658D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36321 -0.41476 0.03740 0.01448 -0.00033 Iteration 1 RMS(Cart)= 0.00071064 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R2 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R3 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R5 2.94047 -0.00001 -0.00004 -0.00005 -0.00009 2.94038 R6 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R7 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R8 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R9 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R10 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R11 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R12 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R13 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R14 2.52996 -0.00007 0.00000 -0.00009 -0.00009 2.52987 R15 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R16 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R17 2.93670 -0.00011 -0.00006 -0.00038 -0.00044 2.93626 R18 2.07318 -0.00003 -0.00003 -0.00001 -0.00004 2.07314 R19 2.69278 0.00007 0.00002 0.00001 0.00003 2.69280 R20 2.07318 -0.00003 -0.00003 -0.00001 -0.00004 2.07314 R21 2.69278 0.00007 0.00002 0.00001 0.00003 2.69281 R22 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R23 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R24 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 A1 1.88931 0.00001 0.00009 0.00008 0.00018 1.88949 A2 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A3 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A4 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A5 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A6 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A7 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A8 1.90624 0.00001 -0.00003 0.00012 0.00008 1.90632 A9 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A10 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A11 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A12 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A13 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A14 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A15 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A16 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A17 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A18 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A19 1.88931 0.00001 0.00009 0.00008 0.00018 1.88949 A20 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A21 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A22 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A23 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A24 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A25 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A26 2.12091 -0.00002 -0.00011 -0.00002 -0.00012 2.12079 A27 2.16485 0.00002 0.00012 0.00007 0.00019 2.16504 A28 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A29 2.12091 -0.00002 -0.00011 -0.00002 -0.00012 2.12079 A30 2.16485 0.00002 0.00012 0.00007 0.00019 2.16504 A31 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A32 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A33 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A34 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A35 1.83096 0.00003 0.00008 0.00019 0.00026 1.83123 A36 1.87215 0.00000 0.00016 -0.00002 0.00015 1.87229 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A39 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A40 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A41 1.83096 0.00003 0.00008 0.00019 0.00026 1.83123 A42 1.87215 0.00000 0.00016 -0.00002 0.00014 1.87229 A43 1.88507 0.00004 0.00005 0.00044 0.00049 1.88556 A44 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A45 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A46 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A48 1.92109 0.00000 0.00039 -0.00026 0.00013 1.92123 A49 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89818 A50 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 D1 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D2 1.16819 0.00000 0.00014 -0.00005 0.00009 1.16828 D3 -3.07830 0.00000 -0.00003 0.00006 0.00003 -3.07828 D4 -3.12038 -0.00001 -0.00007 0.00002 -0.00005 -3.12044 D5 -0.99747 0.00000 0.00001 0.00000 0.00002 -0.99745 D6 1.03922 0.00000 -0.00016 0.00011 -0.00004 1.03918 D7 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D8 -3.07852 -0.00001 0.00004 -0.00011 -0.00008 -3.07860 D9 -1.04183 -0.00001 -0.00013 0.00000 -0.00014 -1.04197 D10 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D11 -2.13428 0.00001 -0.00027 0.00002 -0.00025 -2.13453 D12 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D13 0.01544 0.00000 -0.00018 0.00003 -0.00014 0.01529 D14 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D15 2.14417 -0.00001 -0.00034 -0.00013 -0.00047 2.14370 D16 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D17 1.06468 -0.00001 0.00010 -0.00003 0.00007 1.06475 D18 -3.12590 -0.00002 0.00018 -0.00013 0.00005 -3.12585 D19 0.94596 0.00002 0.00014 0.00016 0.00030 0.94626 D20 3.09405 0.00001 0.00017 0.00007 0.00025 3.09430 D21 -1.09653 0.00000 0.00025 -0.00003 0.00023 -1.09630 D22 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D23 -1.03102 -0.00001 0.00009 -0.00015 -0.00006 -1.03109 D24 1.06158 -0.00002 0.00017 -0.00025 -0.00008 1.06150 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.10430 0.00001 0.00002 0.00008 0.00010 2.10440 D27 -2.10975 0.00001 0.00000 0.00001 0.00000 -2.10975 D28 -2.10429 -0.00001 -0.00002 -0.00009 -0.00010 -2.10440 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.06914 0.00000 -0.00002 -0.00008 -0.00010 2.06904 D31 2.10976 -0.00001 0.00000 -0.00001 -0.00001 2.10975 D32 -2.06913 0.00000 0.00002 0.00008 0.00009 -2.06904 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D35 3.12038 0.00001 0.00007 -0.00002 0.00006 3.12044 D36 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D37 -1.16820 0.00000 -0.00014 0.00005 -0.00008 -1.16828 D38 0.99746 0.00000 -0.00001 0.00000 -0.00002 0.99745 D39 3.07852 0.00001 -0.00004 0.00011 0.00008 3.07860 D40 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07827 D41 -1.03923 0.00000 0.00016 -0.00011 0.00005 -1.03918 D42 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D43 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D44 2.13429 -0.00001 0.00027 -0.00002 0.00025 2.13453 D45 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D46 -0.01544 0.00000 0.00018 -0.00003 0.00014 -0.01529 D47 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D48 -2.14417 0.00001 0.00034 0.00013 0.00047 -2.14370 D49 1.08340 0.00000 -0.00006 -0.00006 -0.00011 1.08329 D50 -1.06469 0.00001 -0.00010 0.00003 -0.00006 -1.06475 D51 3.12589 0.00002 -0.00018 0.00013 -0.00004 3.12585 D52 -0.94596 -0.00002 -0.00014 -0.00016 -0.00029 -0.94626 D53 -3.09406 -0.00001 -0.00017 -0.00007 -0.00024 -3.09430 D54 1.09652 0.00000 -0.00025 0.00003 -0.00022 1.09630 D55 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D56 1.03102 0.00001 -0.00009 0.00015 0.00007 1.03109 D57 -1.06159 0.00002 -0.00017 0.00025 0.00009 -1.06150 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.14093 0.00000 0.00020 0.00001 0.00021 -3.14072 D60 3.14093 0.00000 -0.00020 -0.00001 -0.00021 3.14072 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12042 0.00000 0.00014 -0.00006 0.00008 2.12051 D64 -2.13765 0.00001 0.00036 0.00000 0.00035 -2.13730 D65 -2.12041 0.00000 -0.00014 0.00005 -0.00009 -2.12050 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02511 0.00001 0.00021 0.00005 0.00026 2.02538 D68 2.13766 -0.00001 -0.00036 0.00000 -0.00036 2.13731 D69 -2.02510 -0.00001 -0.00022 -0.00005 -0.00027 -2.02538 D70 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.86243 0.00002 0.00085 0.00088 0.00173 1.86416 D72 -0.22628 0.00001 0.00100 0.00078 0.00177 -0.22450 D73 -2.30771 0.00001 0.00092 0.00078 0.00170 -2.30601 D74 -1.86244 -0.00002 -0.00085 -0.00087 -0.00172 -1.86417 D75 0.22627 -0.00001 -0.00099 -0.00078 -0.00177 0.22450 D76 2.30770 -0.00001 -0.00092 -0.00078 -0.00170 2.30601 D77 0.37779 -0.00001 -0.00171 -0.00124 -0.00295 0.37484 D78 2.43692 -0.00001 -0.00162 -0.00144 -0.00305 2.43387 D79 -1.73468 -0.00002 -0.00127 -0.00182 -0.00309 -1.73777 D80 -0.37778 0.00001 0.00171 0.00124 0.00294 -0.37484 D81 -2.43692 0.00001 0.00161 0.00143 0.00305 -2.43387 D82 1.73469 0.00002 0.00126 0.00182 0.00308 1.73777 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005458 0.001800 NO RMS Displacement 0.000711 0.001200 YES Predicted change in Energy=-3.051094D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774556 -1.294478 0.109773 2 6 0 2.077364 -0.777439 -0.568790 3 6 0 2.077118 0.778541 -0.568174 4 6 0 0.774147 1.294631 0.110799 5 6 0 0.675302 0.668891 1.482611 6 6 0 0.675513 -0.669857 1.482081 7 1 0 0.755918 -2.387742 0.143489 8 1 0 2.944654 -1.169263 -0.028960 9 1 0 2.944285 1.170210 -0.028034 10 1 0 0.755165 2.387861 0.145381 11 1 0 0.609660 1.276917 2.380835 12 1 0 0.610063 -1.278615 2.379822 13 6 0 -0.397450 -0.776664 -0.761235 14 6 0 -0.397696 0.777138 -0.760618 15 1 0 -0.306408 -1.187148 -1.774520 16 1 0 -0.306786 1.188454 -1.773577 17 1 0 2.137562 -1.167563 -1.592789 18 1 0 2.137192 1.169494 -1.591863 19 6 0 -2.301550 -0.000480 0.285658 20 8 0 -1.683595 -1.143987 -0.269861 21 8 0 -1.683955 1.143664 -0.268950 22 1 0 -3.362012 -0.000536 0.005838 23 1 0 -2.200027 -0.000900 1.380706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557268 0.000000 3 C 2.540411 1.555980 0.000000 4 C 2.589109 2.540411 1.557268 0.000000 5 C 2.397781 2.875047 2.486530 1.511023 0.000000 6 C 1.511023 2.486530 2.875047 2.397781 1.338748 7 H 1.093942 2.201507 3.503909 3.682563 3.338076 8 H 2.178130 1.094136 2.199388 3.286549 3.288406 9 H 3.286549 2.199388 1.094136 2.178130 2.771580 10 H 3.682563 3.503909 2.201507 1.093942 2.179317 11 H 3.434674 3.882630 3.331435 2.276056 1.086650 12 H 2.276056 3.331435 3.882630 3.434674 2.145232 13 C 1.549317 2.482285 2.929065 2.534432 2.876677 14 C 2.534432 2.929066 2.482285 1.549317 2.489000 15 H 2.174985 2.702594 3.316685 3.298674 3.875247 16 H 3.298675 3.316688 2.702596 2.174986 3.440524 17 H 2.184630 1.097449 2.200184 3.289910 3.868960 18 H 3.289909 2.200184 1.097449 2.184630 3.440948 19 C 3.341824 4.528645 4.528646 3.341826 3.277560 20 O 2.491841 3.790584 4.234155 3.483139 3.452837 21 O 3.483137 4.234154 3.790584 2.491841 2.976487 22 H 4.335468 5.524544 5.524544 4.335469 4.350735 23 H 3.483785 4.764412 4.764413 3.483788 2.954069 6 7 8 9 10 6 C 0.000000 7 H 2.179317 0.000000 8 H 2.771579 2.510975 0.000000 9 H 3.288407 4.180597 2.339473 0.000000 10 H 3.338076 4.775604 4.180597 2.510974 0.000000 11 H 2.145232 4.296141 4.152481 3.356264 2.500525 12 H 1.086650 2.500525 3.356264 4.152482 4.296141 13 C 2.489000 2.178154 3.443838 3.936381 3.487793 14 C 2.876677 3.487792 3.936381 3.443838 2.178154 15 H 3.440524 2.499744 3.690082 4.378853 4.194478 16 H 3.875247 4.194479 4.378856 3.690083 2.499744 17 H 3.440948 2.532278 1.759818 2.926507 4.192051 18 H 3.868960 4.192051 2.926507 1.759818 2.532279 19 C 3.277559 3.881667 5.384022 5.384023 3.881669 20 O 2.976490 2.769297 4.634583 5.179890 4.312068 21 O 3.452834 4.312066 5.179889 4.634583 2.769297 22 H 4.350735 4.761833 6.414138 6.414139 4.761834 23 H 2.954067 3.995665 5.460767 5.460769 3.995669 11 12 13 14 15 11 H 0.000000 12 H 2.555532 0.000000 13 C 3.886395 3.336656 0.000000 14 C 3.336655 3.886394 1.553802 0.000000 15 H 4.917089 4.255213 1.097056 2.212408 0.000000 16 H 4.255213 4.917089 2.212408 1.097056 2.375602 17 H 4.909139 4.257607 2.696399 3.301802 2.450796 18 H 4.257608 4.909139 3.301801 2.696399 3.399751 19 C 3.807446 3.807445 2.307388 2.307389 3.103724 20 O 4.259810 3.507108 1.424971 2.363281 2.040222 21 O 3.507105 4.259806 2.363282 1.424971 3.097912 22 H 4.800695 4.800694 3.159020 3.159019 3.730206 23 H 3.244598 3.244594 2.904997 2.904997 3.866320 16 17 18 19 20 16 H 0.000000 17 H 3.399755 0.000000 18 H 2.450797 2.337057 0.000000 19 C 3.103723 4.959471 4.959471 0.000000 20 O 3.097910 4.043752 4.658143 1.413534 0.000000 21 O 2.040222 4.658144 4.043753 1.413534 2.287651 22 H 3.730205 5.844901 5.844901 1.096759 2.049530 23 H 3.866320 5.386785 5.386786 1.099744 2.073095 21 22 23 21 O 0.000000 22 H 2.049531 0.000000 23 H 2.073095 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731374 1.294554 0.107859 2 6 0 -2.034370 0.777992 -0.570706 3 6 0 -2.034370 -0.777988 -0.570709 4 6 0 -0.731376 -1.294555 0.107855 5 6 0 -0.632218 -0.669377 1.479901 6 6 0 -0.632217 0.669372 1.479903 7 1 0 -0.712559 2.387802 0.142007 8 1 0 -2.901514 1.169738 -0.030586 9 1 0 -2.901515 -1.169736 -0.030591 10 1 0 -0.712561 -2.387802 0.141999 11 1 0 -0.566532 -1.277770 2.377872 12 1 0 -0.566531 1.277762 2.377876 13 6 0 0.440414 0.776902 -0.763536 14 6 0 0.440414 -0.776900 -0.763538 15 1 0 0.349279 1.187803 -1.776644 16 1 0 0.349281 -1.187799 -1.776647 17 1 0 -2.094665 1.168532 -1.594540 18 1 0 -2.094666 -1.168525 -1.594545 19 6 0 2.344553 0.000000 0.282751 20 8 0 1.726693 1.143826 -0.272217 21 8 0 1.726692 -1.143826 -0.272216 22 1 0 3.404972 -0.000001 0.002766 23 1 0 2.243201 0.000000 1.377815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406888 1.1622966 1.0592403 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9065954687 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Endo\endoprod_GS_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000091 0.000000 Ang= 0.01 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) = -500.585709605 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002366 -0.000023931 -0.000057498 2 6 0.000011509 -0.000031279 0.000010944 3 6 0.000011510 0.000031261 0.000010955 4 6 -0.000002393 0.000023964 -0.000057454 5 6 -0.000000960 -0.000042737 0.000020867 6 6 -0.000000983 0.000042726 0.000020911 7 1 -0.000002310 0.000014765 0.000005219 8 1 -0.000009546 0.000003085 -0.000003377 9 1 -0.000009546 -0.000003086 -0.000003380 10 1 -0.000002298 -0.000014767 0.000005204 11 1 -0.000001164 0.000010637 0.000005276 12 1 -0.000001158 -0.000010643 0.000005264 13 6 0.000054579 0.000080710 -0.000014236 14 6 0.000054598 -0.000080665 -0.000014277 15 1 0.000007982 0.000006611 0.000004896 16 1 0.000007991 -0.000006599 0.000004901 17 1 -0.000003089 0.000002542 0.000004392 18 1 -0.000003092 -0.000002542 0.000004390 19 6 0.000005553 0.000000056 -0.000061229 20 8 -0.000044594 0.000011933 0.000043250 21 8 -0.000044621 -0.000012027 0.000043185 22 1 -0.000015289 -0.000000004 0.000024419 23 1 -0.000010311 -0.000000011 -0.000002623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080710 RMS 0.000026432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065241 RMS 0.000011350 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.93D-07 DEPred=-3.05D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.77D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03007 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04839 0.04894 Eigenvalues --- 0.04942 0.05009 0.05537 0.06535 0.06861 Eigenvalues --- 0.07556 0.07568 0.07741 0.07968 0.08391 Eigenvalues --- 0.08436 0.08779 0.09681 0.10147 0.10460 Eigenvalues --- 0.11749 0.12152 0.12474 0.14614 0.16000 Eigenvalues --- 0.16845 0.18528 0.20193 0.24229 0.24741 Eigenvalues --- 0.25536 0.25778 0.27418 0.28070 0.28619 Eigenvalues --- 0.30132 0.32892 0.32905 0.33014 0.33171 Eigenvalues --- 0.33194 0.33231 0.33337 0.33380 0.33825 Eigenvalues --- 0.34523 0.35056 0.35938 0.36214 0.36341 Eigenvalues --- 0.39070 0.39351 0.51284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.00489436D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12410 -0.03049 -0.17796 0.07865 0.00571 Iteration 1 RMS(Cart)= 0.00014087 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R2 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R3 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R4 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.94038 0.00002 -0.00001 0.00008 0.00007 2.94045 R6 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R7 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R8 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R9 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R10 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R11 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R12 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R13 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R14 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R15 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R16 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R17 2.93626 -0.00007 -0.00020 -0.00013 -0.00033 2.93593 R18 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R19 2.69280 0.00006 0.00011 0.00004 0.00015 2.69296 R20 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R21 2.69281 0.00006 0.00011 0.00004 0.00015 2.69296 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 A1 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A2 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A3 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A4 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A5 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A6 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A7 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A8 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A9 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A10 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A11 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A12 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A13 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A14 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A15 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A16 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A17 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A18 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A19 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A20 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A21 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A22 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A23 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A24 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A25 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A26 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A27 2.16504 0.00001 0.00009 -0.00002 0.00008 2.16511 A28 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A29 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A30 2.16504 0.00001 0.00009 -0.00002 0.00008 2.16511 A31 1.91146 0.00001 0.00001 0.00004 0.00005 1.91152 A32 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A33 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A34 1.95471 0.00000 -0.00005 0.00001 -0.00004 1.95466 A35 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A36 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A37 1.91146 0.00001 0.00001 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A40 1.95471 0.00000 -0.00005 0.00001 -0.00004 1.95466 A41 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A42 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A43 1.88556 -0.00001 0.00003 0.00001 0.00005 1.88561 A44 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A45 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A49 1.89818 0.00001 0.00001 0.00006 0.00007 1.89825 A50 1.89818 0.00001 0.00001 0.00006 0.00007 1.89825 D1 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D2 1.16828 0.00000 -0.00001 -0.00001 -0.00002 1.16827 D3 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D4 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D5 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D6 1.03918 0.00000 -0.00001 0.00004 0.00003 1.03921 D7 1.08160 -0.00001 -0.00005 -0.00005 -0.00009 1.08150 D8 -3.07860 0.00000 0.00000 -0.00006 -0.00007 -3.07867 D9 -1.04197 0.00000 -0.00003 -0.00002 -0.00006 -1.04203 D10 1.00791 0.00001 0.00005 0.00000 0.00004 1.00795 D11 -2.13453 0.00000 -0.00003 0.00004 0.00002 -2.13452 D12 -3.12545 0.00001 0.00003 0.00003 0.00006 -3.12538 D13 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D14 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D15 2.14370 0.00000 -0.00009 0.00006 -0.00003 2.14366 D16 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D17 1.06475 0.00000 -0.00003 0.00004 0.00001 1.06476 D18 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D19 0.94626 0.00000 0.00004 0.00000 0.00005 0.94630 D20 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D21 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D22 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D23 -1.03109 0.00000 -0.00007 -0.00003 -0.00009 -1.03118 D24 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D27 -2.10975 0.00000 0.00003 0.00001 0.00004 -2.10971 D28 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D31 2.10975 0.00000 -0.00003 -0.00001 -0.00004 2.10971 D32 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D35 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D36 -1.08160 0.00001 0.00005 0.00005 0.00009 -1.08150 D37 -1.16828 0.00000 0.00001 0.00001 0.00002 -1.16827 D38 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D39 3.07860 0.00000 0.00000 0.00006 0.00007 3.07867 D40 3.07827 0.00000 0.00004 -0.00003 0.00001 3.07828 D41 -1.03918 0.00000 0.00001 -0.00004 -0.00003 -1.03921 D42 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D43 -1.00791 -0.00001 -0.00005 0.00000 -0.00004 -1.00795 D44 2.13453 0.00000 0.00003 -0.00004 -0.00002 2.13452 D45 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12538 D46 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D47 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D48 -2.14370 0.00000 0.00009 -0.00006 0.00003 -2.14366 D49 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D50 -1.06475 0.00000 0.00003 -0.00004 -0.00001 -1.06476 D51 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D52 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94630 D53 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D54 1.09630 0.00000 0.00003 -0.00004 -0.00001 1.09629 D55 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D56 1.03109 0.00000 0.00007 0.00003 0.00009 1.03118 D57 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D60 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12051 0.00000 -0.00003 0.00000 -0.00003 2.12048 D64 -2.13730 0.00000 -0.00004 0.00010 0.00006 -2.13724 D65 -2.12050 0.00000 0.00003 0.00000 0.00003 -2.12047 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02538 0.00000 -0.00001 0.00010 0.00009 2.02547 D68 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D69 -2.02538 0.00000 0.00001 -0.00010 -0.00010 -2.02547 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.86416 0.00001 0.00029 0.00015 0.00044 1.86460 D72 -0.22450 0.00000 0.00024 0.00016 0.00040 -0.22410 D73 -2.30601 0.00001 0.00027 0.00011 0.00039 -2.30562 D74 -1.86417 -0.00001 -0.00029 -0.00015 -0.00044 -1.86460 D75 0.22450 0.00000 -0.00023 -0.00016 -0.00040 0.22410 D76 2.30601 -0.00001 -0.00027 -0.00011 -0.00038 2.30562 D77 0.37484 -0.00001 -0.00040 -0.00028 -0.00068 0.37416 D78 2.43387 0.00001 -0.00034 -0.00008 -0.00042 2.43345 D79 -1.73777 0.00000 -0.00028 -0.00028 -0.00056 -1.73833 D80 -0.37484 0.00001 0.00040 0.00028 0.00068 -0.37416 D81 -2.43387 -0.00001 0.00034 0.00008 0.00042 -2.43345 D82 1.73777 0.00000 0.00028 0.00028 0.00056 1.73833 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001160 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-4.759462D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.511 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,3) 1.556 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0974 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,5) 1.511 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0939 -DE/DX = 0.0 ! ! R13 R(4,14) 1.5493 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3387 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0867 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0867 -DE/DX = 0.0 ! ! R17 R(13,14) 1.5538 -DE/DX = -0.0001 ! ! R18 R(13,15) 1.0971 -DE/DX = 0.0 ! ! R19 R(13,20) 1.425 -DE/DX = 0.0001 ! ! R20 R(14,16) 1.0971 -DE/DX = 0.0 ! ! R21 R(14,21) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,20) 1.4135 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.2598 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.0691 -DE/DX = 0.0 ! ! A3 A(2,1,13) 106.0767 -DE/DX = 0.0 ! ! A4 A(6,1,7) 112.5824 -DE/DX = 0.0 ! ! A5 A(6,1,13) 108.8345 -DE/DX = 0.0 ! ! A6 A(7,1,13) 109.7826 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.3727 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.2239 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.5385 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.98 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.8462 -DE/DX = 0.0 ! ! A12 A(8,2,17) 106.8328 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.3727 -DE/DX = 0.0 ! ! A14 A(2,3,9) 110.98 -DE/DX = 0.0 ! ! A15 A(2,3,18) 110.8462 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.2239 -DE/DX = 0.0 ! ! A17 A(4,3,18) 109.5385 -DE/DX = 0.0 ! ! A18 A(9,3,18) 106.8328 -DE/DX = 0.0 ! ! A19 A(3,4,5) 108.2598 -DE/DX = 0.0 ! ! A20 A(3,4,10) 111.0691 -DE/DX = 0.0 ! ! A21 A(3,4,14) 106.0767 -DE/DX = 0.0 ! ! A22 A(5,4,10) 112.5824 -DE/DX = 0.0 ! ! A23 A(5,4,14) 108.8344 -DE/DX = 0.0 ! ! A24 A(10,4,14) 109.7826 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.4404 -DE/DX = 0.0 ! ! A26 A(4,5,11) 121.5122 -DE/DX = 0.0 ! ! A27 A(6,5,11) 124.0474 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.4404 -DE/DX = 0.0 ! ! A29 A(1,6,12) 121.5122 -DE/DX = 0.0 ! ! A30 A(5,6,12) 124.0474 -DE/DX = 0.0 ! ! A31 A(1,13,14) 109.5189 -DE/DX = 0.0 ! ! A32 A(1,13,15) 109.3555 -DE/DX = 0.0 ! ! A33 A(1,13,20) 113.7505 -DE/DX = 0.0 ! ! A34 A(14,13,15) 111.9964 -DE/DX = 0.0 ! ! A35 A(14,13,20) 104.9215 -DE/DX = 0.0 ! ! A36 A(15,13,20) 107.2745 -DE/DX = 0.0 ! ! A37 A(4,14,13) 109.5189 -DE/DX = 0.0 ! ! A38 A(4,14,16) 109.3555 -DE/DX = 0.0 ! ! A39 A(4,14,21) 113.7505 -DE/DX = 0.0 ! ! A40 A(13,14,16) 111.9964 -DE/DX = 0.0 ! ! A41 A(13,14,21) 104.9215 -DE/DX = 0.0 ! ! A42 A(16,14,21) 107.2745 -DE/DX = 0.0 ! ! A43 A(20,19,21) 108.0349 -DE/DX = 0.0 ! ! A44 A(20,19,22) 108.8077 -DE/DX = 0.0 ! ! A45 A(20,19,23) 110.5274 -DE/DX = 0.0 ! ! A46 A(21,19,22) 108.8078 -DE/DX = 0.0 ! ! A47 A(21,19,23) 110.5274 -DE/DX = 0.0 ! ! A48 A(22,19,23) 110.0783 -DE/DX = 0.0 ! ! A49 A(13,20,19) 108.7576 -DE/DX = 0.0 ! ! A50 A(14,21,19) 108.7576 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.7007 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 66.9376 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -176.3722 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -178.7879 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -57.1495 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 59.5407 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 61.9709 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) -176.3908 -DE/DX = 0.0 ! ! D9 D(13,1,2,17) -59.7006 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 57.749 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -122.2997 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -179.0751 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 0.8762 -DE/DX = 0.0 ! ! D14 D(13,1,6,5) -57.1265 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) 122.8248 -DE/DX = 0.0 ! ! D16 D(2,1,13,14) -62.0681 -DE/DX = 0.0 ! ! D17 D(2,1,13,15) 61.0055 -DE/DX = 0.0 ! ! D18 D(2,1,13,20) -179.0981 -DE/DX = 0.0 ! ! D19 D(6,1,13,14) 54.2165 -DE/DX = 0.0 ! ! D20 D(6,1,13,15) 177.2901 -DE/DX = 0.0 ! ! D21 D(6,1,13,20) -62.8136 -DE/DX = 0.0 ! ! D22 D(7,1,13,14) 177.8494 -DE/DX = 0.0 ! ! D23 D(7,1,13,15) -59.077 -DE/DX = 0.0 ! ! D24 D(7,1,13,20) 60.8194 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 120.5731 -DE/DX = 0.0 ! ! D27 D(1,2,3,18) -120.8796 -DE/DX = 0.0 ! ! D28 D(8,2,3,4) -120.5731 -DE/DX = 0.0 ! ! D29 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D30 D(8,2,3,18) 118.5473 -DE/DX = 0.0 ! ! D31 D(17,2,3,4) 120.8797 -DE/DX = 0.0 ! ! D32 D(17,2,3,9) -118.5472 -DE/DX = 0.0 ! ! D33 D(17,2,3,18) 0.0 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 54.7007 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) 178.7878 -DE/DX = 0.0 ! ! D36 D(2,3,4,14) -61.9709 -DE/DX = 0.0 ! ! D37 D(9,3,4,5) -66.9376 -DE/DX = 0.0 ! ! D38 D(9,3,4,10) 57.1495 -DE/DX = 0.0 ! ! D39 D(9,3,4,14) 176.3908 -DE/DX = 0.0 ! ! D40 D(18,3,4,5) 176.3722 -DE/DX = 0.0 ! ! D41 D(18,3,4,10) -59.5407 -DE/DX = 0.0 ! ! D42 D(18,3,4,14) 59.7006 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -57.749 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) 122.2997 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) 179.0751 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) -0.8762 -DE/DX = 0.0 ! ! D47 D(14,4,5,6) 57.1265 -DE/DX = 0.0 ! ! D48 D(14,4,5,11) -122.8248 -DE/DX = 0.0 ! ! D49 D(3,4,14,13) 62.068 -DE/DX = 0.0 ! ! D50 D(3,4,14,16) -61.0056 -DE/DX = 0.0 ! ! D51 D(3,4,14,21) 179.098 -DE/DX = 0.0 ! ! D52 D(5,4,14,13) -54.2166 -DE/DX = 0.0 ! ! D53 D(5,4,14,16) -177.2902 -DE/DX = 0.0 ! ! D54 D(5,4,14,21) 62.8134 -DE/DX = 0.0 ! ! D55 D(10,4,14,13) -177.8495 -DE/DX = 0.0 ! ! D56 D(10,4,14,16) 59.0769 -DE/DX = 0.0 ! ! D57 D(10,4,14,21) -60.8195 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D59 D(4,5,6,12) -179.9499 -DE/DX = 0.0 ! ! D60 D(11,5,6,1) 179.9499 -DE/DX = 0.0 ! ! D61 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! ! D62 D(1,13,14,4) 0.0001 -DE/DX = 0.0 ! ! D63 D(1,13,14,16) 121.496 -DE/DX = 0.0 ! ! D64 D(1,13,14,21) -122.4584 -DE/DX = 0.0 ! ! D65 D(15,13,14,4) -121.4959 -DE/DX = 0.0 ! ! D66 D(15,13,14,16) 0.0001 -DE/DX = 0.0 ! ! D67 D(15,13,14,21) 116.0457 -DE/DX = 0.0 ! ! D68 D(20,13,14,4) 122.4586 -DE/DX = 0.0 ! ! D69 D(20,13,14,16) -116.0454 -DE/DX = 0.0 ! ! D70 D(20,13,14,21) 0.0001 -DE/DX = 0.0 ! ! D71 D(1,13,20,19) 106.8087 -DE/DX = 0.0 ! ! D72 D(14,13,20,19) -12.863 -DE/DX = 0.0 ! ! D73 D(15,13,20,19) -132.1247 -DE/DX = 0.0 ! ! D74 D(4,14,21,19) -106.8088 -DE/DX = 0.0 ! ! D75 D(13,14,21,19) 12.8628 -DE/DX = 0.0 ! ! D76 D(16,14,21,19) 132.1245 -DE/DX = 0.0 ! ! D77 D(21,19,20,13) 21.4768 -DE/DX = 0.0 ! ! D78 D(22,19,20,13) 139.4505 -DE/DX = 0.0 ! ! D79 D(23,19,20,13) -99.5667 -DE/DX = 0.0 ! ! D80 D(20,19,21,14) -21.4767 -DE/DX = 0.0 ! ! D81 D(22,19,21,14) -139.4504 -DE/DX = 0.0 ! ! D82 D(23,19,21,14) 99.5668 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774556 -1.294478 0.109773 2 6 0 2.077364 -0.777439 -0.568790 3 6 0 2.077118 0.778541 -0.568174 4 6 0 0.774147 1.294631 0.110799 5 6 0 0.675302 0.668891 1.482611 6 6 0 0.675513 -0.669857 1.482081 7 1 0 0.755918 -2.387742 0.143489 8 1 0 2.944654 -1.169263 -0.028960 9 1 0 2.944285 1.170210 -0.028034 10 1 0 0.755165 2.387861 0.145381 11 1 0 0.609660 1.276917 2.380835 12 1 0 0.610063 -1.278615 2.379822 13 6 0 -0.397450 -0.776664 -0.761235 14 6 0 -0.397696 0.777138 -0.760618 15 1 0 -0.306408 -1.187148 -1.774520 16 1 0 -0.306786 1.188454 -1.773577 17 1 0 2.137562 -1.167563 -1.592789 18 1 0 2.137192 1.169494 -1.591863 19 6 0 -2.301550 -0.000480 0.285658 20 8 0 -1.683595 -1.143987 -0.269861 21 8 0 -1.683955 1.143664 -0.268950 22 1 0 -3.362012 -0.000536 0.005838 23 1 0 -2.200027 -0.000900 1.380706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557268 0.000000 3 C 2.540411 1.555980 0.000000 4 C 2.589109 2.540411 1.557268 0.000000 5 C 2.397781 2.875047 2.486530 1.511023 0.000000 6 C 1.511023 2.486530 2.875047 2.397781 1.338748 7 H 1.093942 2.201507 3.503909 3.682563 3.338076 8 H 2.178130 1.094136 2.199388 3.286549 3.288406 9 H 3.286549 2.199388 1.094136 2.178130 2.771580 10 H 3.682563 3.503909 2.201507 1.093942 2.179317 11 H 3.434674 3.882630 3.331435 2.276056 1.086650 12 H 2.276056 3.331435 3.882630 3.434674 2.145232 13 C 1.549317 2.482285 2.929065 2.534432 2.876677 14 C 2.534432 2.929066 2.482285 1.549317 2.489000 15 H 2.174985 2.702594 3.316685 3.298674 3.875247 16 H 3.298675 3.316688 2.702596 2.174986 3.440524 17 H 2.184630 1.097449 2.200184 3.289910 3.868960 18 H 3.289909 2.200184 1.097449 2.184630 3.440948 19 C 3.341824 4.528645 4.528646 3.341826 3.277560 20 O 2.491841 3.790584 4.234155 3.483139 3.452837 21 O 3.483137 4.234154 3.790584 2.491841 2.976487 22 H 4.335468 5.524544 5.524544 4.335469 4.350735 23 H 3.483785 4.764412 4.764413 3.483788 2.954069 6 7 8 9 10 6 C 0.000000 7 H 2.179317 0.000000 8 H 2.771579 2.510975 0.000000 9 H 3.288407 4.180597 2.339473 0.000000 10 H 3.338076 4.775604 4.180597 2.510974 0.000000 11 H 2.145232 4.296141 4.152481 3.356264 2.500525 12 H 1.086650 2.500525 3.356264 4.152482 4.296141 13 C 2.489000 2.178154 3.443838 3.936381 3.487793 14 C 2.876677 3.487792 3.936381 3.443838 2.178154 15 H 3.440524 2.499744 3.690082 4.378853 4.194478 16 H 3.875247 4.194479 4.378856 3.690083 2.499744 17 H 3.440948 2.532278 1.759818 2.926507 4.192051 18 H 3.868960 4.192051 2.926507 1.759818 2.532279 19 C 3.277559 3.881667 5.384022 5.384023 3.881669 20 O 2.976490 2.769297 4.634583 5.179890 4.312068 21 O 3.452834 4.312066 5.179889 4.634583 2.769297 22 H 4.350735 4.761833 6.414138 6.414139 4.761834 23 H 2.954067 3.995665 5.460767 5.460769 3.995669 11 12 13 14 15 11 H 0.000000 12 H 2.555532 0.000000 13 C 3.886395 3.336656 0.000000 14 C 3.336655 3.886394 1.553802 0.000000 15 H 4.917089 4.255213 1.097056 2.212408 0.000000 16 H 4.255213 4.917089 2.212408 1.097056 2.375602 17 H 4.909139 4.257607 2.696399 3.301802 2.450796 18 H 4.257608 4.909139 3.301801 2.696399 3.399751 19 C 3.807446 3.807445 2.307388 2.307389 3.103724 20 O 4.259810 3.507108 1.424971 2.363281 2.040222 21 O 3.507105 4.259806 2.363282 1.424971 3.097912 22 H 4.800695 4.800694 3.159020 3.159019 3.730206 23 H 3.244598 3.244594 2.904997 2.904997 3.866320 16 17 18 19 20 16 H 0.000000 17 H 3.399755 0.000000 18 H 2.450797 2.337057 0.000000 19 C 3.103723 4.959471 4.959471 0.000000 20 O 3.097910 4.043752 4.658143 1.413534 0.000000 21 O 2.040222 4.658144 4.043753 1.413534 2.287651 22 H 3.730205 5.844901 5.844901 1.096759 2.049530 23 H 3.866320 5.386785 5.386786 1.099744 2.073095 21 22 23 21 O 0.000000 22 H 2.049531 0.000000 23 H 2.073095 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731374 1.294554 0.107859 2 6 0 -2.034370 0.777992 -0.570706 3 6 0 -2.034370 -0.777988 -0.570709 4 6 0 -0.731376 -1.294555 0.107855 5 6 0 -0.632218 -0.669377 1.479901 6 6 0 -0.632217 0.669372 1.479903 7 1 0 -0.712559 2.387802 0.142007 8 1 0 -2.901514 1.169738 -0.030586 9 1 0 -2.901515 -1.169736 -0.030591 10 1 0 -0.712561 -2.387802 0.141999 11 1 0 -0.566532 -1.277770 2.377872 12 1 0 -0.566531 1.277762 2.377876 13 6 0 0.440414 0.776902 -0.763536 14 6 0 0.440414 -0.776900 -0.763538 15 1 0 0.349279 1.187803 -1.776644 16 1 0 0.349281 -1.187799 -1.776647 17 1 0 -2.094665 1.168532 -1.594540 18 1 0 -2.094666 -1.168525 -1.594545 19 6 0 2.344553 0.000000 0.282751 20 8 0 1.726693 1.143826 -0.272217 21 8 0 1.726692 -1.143826 -0.272216 22 1 0 3.404972 -0.000001 0.002766 23 1 0 2.243201 0.000000 1.377815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406888 1.1622966 1.0592403 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21594 1.27201 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63616 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 2 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 3 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 4 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 5 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 6 3S 0.00011 -0.00001 -0.00110 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0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00031 0.00002 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 178 3PY 0.00008 -0.00002 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00031 -0.00021 -0.00002 -0.00001 0.00001 188 23 H 1S 0.00000 0.00007 0.00000 0.00002 0.00002 189 2S -0.00015 0.00059 0.00001 0.00008 -0.00017 171 172 173 174 175 171 21 O 1S 2.07570 172 2S -0.04133 0.49751 173 2PX 0.00000 0.00000 0.59357 174 2PY 0.00000 0.00000 0.00000 0.66305 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.77395 176 3S -0.04166 0.45674 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.17781 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.21461 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.26392 180 4XX -0.00055 -0.00029 0.00000 0.00000 0.00000 181 4YY -0.00042 -0.00473 0.00000 0.00000 0.00000 182 4ZZ -0.00041 -0.00506 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00007 -0.00021 -0.00004 0.00002 187 2S 0.00008 -0.00143 -0.00449 -0.00122 0.00065 188 23 H 1S 0.00000 -0.00004 0.00001 -0.00003 -0.00028 189 2S 0.00002 -0.00027 0.00070 -0.00097 -0.00771 176 177 178 179 180 176 3S 0.77606 177 3PX 0.00000 0.22228 178 3PY 0.00000 0.00000 0.27957 179 3PZ 0.00000 0.00000 0.00000 0.36459 180 4XX -0.00132 0.00000 0.00000 0.00000 0.00111 181 4YY -0.01321 0.00000 0.00000 0.00000 -0.00010 182 4ZZ -0.00727 0.00000 0.00000 0.00000 -0.00001 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00211 -0.00432 -0.00042 0.00056 0.00013 187 2S -0.00475 -0.01643 -0.00340 0.00293 0.00094 188 23 H 1S -0.00163 0.00051 -0.00043 -0.00665 -0.00001 189 2S -0.00257 0.00347 -0.00319 -0.03076 -0.00029 181 182 183 184 185 181 4YY 0.00279 182 4ZZ -0.00003 0.00070 183 4XY 0.00000 0.00000 0.00149 184 4XZ 0.00000 0.00000 0.00000 0.00051 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00031 -0.00021 -0.00002 -0.00001 0.00001 188 23 H 1S 0.00000 0.00007 0.00000 0.00002 0.00002 189 2S -0.00015 0.00059 0.00001 0.00008 -0.00017 186 187 188 189 186 22 H 1S 0.22445 187 2S 0.11699 0.16893 188 23 H 1S -0.00073 -0.01212 0.22463 189 2S -0.01242 -0.04459 0.12338 0.20222 Gross orbital populations: 1 1 1 C 1S 1.99291 2 2S 0.68139 3 2PX 0.68370 4 2PY 0.72317 5 2PZ 0.69257 6 3S 0.58887 7 3PX 0.23186 8 3PY 0.29443 9 3PZ 0.23490 10 4XX -0.00571 11 4YY 0.01097 12 4ZZ -0.00379 13 4XY 0.00546 14 4XZ 0.01077 15 4YZ 0.00647 16 2 C 1S 1.99223 17 2S 0.68010 18 2PX 0.69711 19 2PY 0.68298 20 2PZ 0.71298 21 3S 0.59657 22 3PX 0.29641 23 3PY 0.27492 24 3PZ 0.31778 25 4XX 0.00155 26 4YY -0.00242 27 4ZZ 0.00533 28 4XY 0.00710 29 4XZ 0.00687 30 4YZ 0.00696 31 3 C 1S 1.99223 32 2S 0.68010 33 2PX 0.69711 34 2PY 0.68298 35 2PZ 0.71298 36 3S 0.59657 37 3PX 0.29641 38 3PY 0.27492 39 3PZ 0.31778 40 4XX 0.00155 41 4YY -0.00242 42 4ZZ 0.00533 43 4XY 0.00710 44 4XZ 0.00687 45 4YZ 0.00696 46 4 C 1S 1.99291 47 2S 0.68139 48 2PX 0.68370 49 2PY 0.72317 50 2PZ 0.69257 51 3S 0.58887 52 3PX 0.23186 53 3PY 0.29443 54 3PZ 0.23490 55 4XX -0.00571 56 4YY 0.01097 57 4ZZ -0.00379 58 4XY 0.00546 59 4XZ 0.01077 60 4YZ 0.00647 61 5 C 1S 1.99210 62 2S 0.70555 63 2PX 0.57244 64 2PY 0.76837 65 2PZ 0.71952 66 3S 0.52502 67 3PX 0.42257 68 3PY 0.19649 69 3PZ 0.20269 70 4XX -0.02404 71 4YY 0.00293 72 4ZZ 0.00779 73 4XY 0.00574 74 4XZ 0.00254 75 4YZ 0.01428 76 6 C 1S 1.99210 77 2S 0.70555 78 2PX 0.57244 79 2PY 0.76837 80 2PZ 0.71952 81 3S 0.52502 82 3PX 0.42257 83 3PY 0.19649 84 3PZ 0.20269 85 4XX -0.02404 86 4YY 0.00293 87 4ZZ 0.00779 88 4XY 0.00574 89 4XZ 0.00254 90 4YZ 0.01428 91 7 H 1S 0.53453 92 2S 0.33361 93 8 H 1S 0.53091 94 2S 0.32221 95 9 H 1S 0.53091 96 2S 0.32221 97 10 H 1S 0.53453 98 2S 0.33361 99 11 H 1S 0.53063 100 2S 0.33829 101 12 H 1S 0.53063 102 2S 0.33829 103 13 C 1S 1.99261 104 2S 0.69756 105 2PX 0.60435 106 2PY 0.70764 107 2PZ 0.71347 108 3S 0.48199 109 3PX 0.13255 110 3PY 0.23491 111 3PZ 0.25930 112 4XX 0.00637 113 4YY -0.00086 114 4ZZ 0.00668 115 4XY 0.01078 116 4XZ 0.01509 117 4YZ 0.00783 118 14 C 1S 1.99261 119 2S 0.69756 120 2PX 0.60435 121 2PY 0.70764 122 2PZ 0.71347 123 3S 0.48199 124 3PX 0.13255 125 3PY 0.23491 126 3PZ 0.25930 127 4XX 0.00637 128 4YY -0.00086 129 4ZZ 0.00668 130 4XY 0.01078 131 4XZ 0.01509 132 4YZ 0.00783 133 15 H 1S 0.53916 134 2S 0.32744 135 16 H 1S 0.53916 136 2S 0.32744 137 17 H 1S 0.53121 138 2S 0.33292 139 18 H 1S 0.53121 140 2S 0.33292 141 19 C 1S 1.99195 142 2S 0.70945 143 2PX 0.71839 144 2PY 0.53872 145 2PZ 0.73217 146 3S 0.44131 147 3PX 0.23053 148 3PY 0.10518 149 3PZ 0.24304 150 4XX 0.01302 151 4YY 0.00460 152 4ZZ 0.01385 153 4XY 0.01904 154 4XZ 0.00722 155 4YZ 0.02011 156 20 O 1S 1.99232 157 2S 0.89334 158 2PX 0.87749 159 2PY 0.96182 160 2PZ 1.07858 161 3S 1.01987 162 3PX 0.47568 163 3PY 0.56538 164 3PZ 0.63507 165 4XX 0.00631 166 4YY -0.00268 167 4ZZ -0.01086 168 4XY 0.00775 169 4XZ 0.00335 170 4YZ 0.00529 171 21 O 1S 1.99232 172 2S 0.89334 173 2PX 0.87749 174 2PY 0.96182 175 2PZ 1.07858 176 3S 1.01987 177 3PX 0.47568 178 3PY 0.56538 179 3PZ 0.63507 180 4XX 0.00631 181 4YY -0.00268 182 4ZZ -0.01086 183 4XY 0.00775 184 4XZ 0.00335 185 4YZ 0.00529 186 22 H 1S 0.54209 187 2S 0.31911 188 23 H 1S 0.54247 189 2S 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082384 0.327552 -0.043914 0.008009 -0.045469 0.360505 2 C 0.327552 5.111681 0.351543 -0.043914 -0.030771 -0.029883 3 C -0.043914 0.351543 5.111681 0.327552 -0.029883 -0.030771 4 C 0.008009 -0.043914 0.327552 5.082384 0.360505 -0.045469 5 C -0.045469 -0.030771 -0.029883 0.360505 4.941697 0.664726 6 C 0.360505 -0.029883 -0.030771 -0.045469 0.664726 4.941697 7 H 0.369219 -0.036562 0.005288 0.000148 0.006232 -0.036686 8 H -0.025572 0.367223 -0.030269 0.001518 0.002201 -0.004543 9 H 0.001518 -0.030269 0.367223 -0.025572 -0.004543 0.002201 10 H 0.000148 0.005288 -0.036562 0.369219 -0.036686 0.006232 11 H 0.005446 -0.000116 0.003026 -0.042708 0.367828 -0.047095 12 H -0.042708 0.003026 -0.000116 0.005446 -0.047095 0.367828 13 C 0.343219 -0.033795 -0.016249 -0.048107 -0.028431 -0.026687 14 C -0.048107 -0.016249 -0.033795 0.343219 -0.026687 -0.028431 15 H -0.064674 0.000160 0.000491 0.002838 0.000872 0.005960 16 H 0.002838 0.000491 0.000160 -0.064674 0.005960 0.000872 17 H -0.036319 0.360620 -0.032473 0.001133 0.000968 0.005205 18 H 0.001133 -0.032473 0.360620 -0.036319 0.005205 0.000968 19 C 0.000408 -0.000047 -0.000047 0.000408 0.001171 0.001171 20 O -0.049861 0.002811 0.000215 0.000024 -0.000935 0.005344 21 O 0.000024 0.000215 0.002811 -0.049862 0.005344 -0.000935 22 H -0.000444 0.000014 0.000014 -0.000444 0.000368 0.000368 23 H 0.002649 -0.000086 -0.000086 0.002649 0.001422 0.001422 7 8 9 10 11 12 1 C 0.369219 -0.025572 0.001518 0.000148 0.005446 -0.042708 2 C -0.036562 0.367223 -0.030269 0.005288 -0.000116 0.003026 3 C 0.005288 -0.030269 0.367223 -0.036562 0.003026 -0.000116 4 C 0.000148 0.001518 -0.025572 0.369219 -0.042708 0.005446 5 C 0.006232 0.002201 -0.004543 -0.036686 0.367828 -0.047095 6 C -0.036686 -0.004543 0.002201 0.006232 -0.047095 0.367828 7 H 0.606830 -0.002562 -0.000133 0.000001 -0.000137 -0.005661 8 H -0.002562 0.583397 -0.009863 -0.000133 -0.000009 0.000506 9 H -0.000133 -0.009863 0.583397 -0.002562 0.000506 -0.000009 10 H 0.000001 -0.000133 -0.002562 0.606830 -0.005661 -0.000137 11 H -0.000137 -0.000009 0.000506 -0.005661 0.592201 -0.006758 12 H -0.005661 0.000506 -0.000009 -0.000137 -0.006758 0.592201 13 C -0.037270 0.003783 0.000220 0.005480 0.000063 0.002309 14 C 0.005480 0.000220 0.003783 -0.037270 0.002309 0.000063 15 H -0.003932 -0.000230 0.000020 -0.000193 0.000019 -0.000173 16 H -0.000193 0.000020 -0.000230 -0.003932 -0.000173 0.000019 17 H -0.001858 -0.036783 0.004279 -0.000157 0.000018 -0.000170 18 H -0.000157 0.004279 -0.036783 -0.001858 -0.000170 0.000018 19 C -0.000365 0.000002 0.000002 -0.000365 -0.000082 -0.000082 20 O 0.000432 -0.000061 0.000001 -0.000065 -0.000027 0.000132 21 O -0.000065 0.000001 -0.000061 0.000432 0.000132 -0.000027 22 H -0.000004 0.000000 0.000000 -0.000004 -0.000003 -0.000003 23 H 0.000090 0.000001 0.000001 0.000090 0.000313 0.000313 13 14 15 16 17 18 1 C 0.343219 -0.048107 -0.064674 0.002838 -0.036319 0.001133 2 C -0.033795 -0.016249 0.000160 0.000491 0.360620 -0.032473 3 C -0.016249 -0.033795 0.000491 0.000160 -0.032473 0.360620 4 C -0.048107 0.343219 0.002838 -0.064674 0.001133 -0.036319 5 C -0.028431 -0.026687 0.000872 0.005960 0.000968 0.005205 6 C -0.026687 -0.028431 0.005960 0.000872 0.005205 0.000968 7 H -0.037270 0.005480 -0.003932 -0.000193 -0.001858 -0.000157 8 H 0.003783 0.000220 -0.000230 0.000020 -0.036783 0.004279 9 H 0.000220 0.003783 0.000020 -0.000230 0.004279 -0.036783 10 H 0.005480 -0.037270 -0.000193 -0.003932 -0.000157 -0.001858 11 H 0.000063 0.002309 0.000019 -0.000173 0.000018 -0.000170 12 H 0.002309 0.000063 -0.000173 0.000019 -0.000170 0.000018 13 C 4.892628 0.331143 0.365725 -0.034798 -0.005205 0.001435 14 C 0.331143 4.892628 -0.034798 0.365725 0.001435 -0.005205 15 H 0.365725 -0.034798 0.627301 -0.005568 0.006535 -0.000441 16 H -0.034798 0.365725 -0.005568 0.627301 -0.000441 0.006535 17 H -0.005205 0.001435 0.006535 -0.000441 0.605968 -0.008683 18 H 0.001435 -0.005205 -0.000441 0.006535 -0.008683 0.605968 19 C -0.059601 -0.059601 0.006308 0.006308 -0.000008 -0.000008 20 O 0.246286 -0.036360 -0.041649 0.002296 0.000069 0.000001 21 O -0.036360 0.246286 0.002296 -0.041649 0.000001 0.000069 22 H 0.003252 0.003252 0.000260 0.000260 0.000000 0.000000 23 H 0.001235 0.001235 -0.000527 -0.000527 -0.000003 -0.000003 19 20 21 22 23 1 C 0.000408 -0.049861 0.000024 -0.000444 0.002649 2 C -0.000047 0.002811 0.000215 0.000014 -0.000086 3 C -0.000047 0.000215 0.002811 0.000014 -0.000086 4 C 0.000408 0.000024 -0.049862 -0.000444 0.002649 5 C 0.001171 -0.000935 0.005344 0.000368 0.001422 6 C 0.001171 0.005344 -0.000935 0.000368 0.001422 7 H -0.000365 0.000432 -0.000065 -0.000004 0.000090 8 H 0.000002 -0.000061 0.000001 0.000000 0.000001 9 H 0.000002 0.000001 -0.000061 0.000000 0.000001 10 H -0.000365 -0.000065 0.000432 -0.000004 0.000090 11 H -0.000082 -0.000027 0.000132 -0.000003 0.000313 12 H -0.000082 0.000132 -0.000027 -0.000003 0.000313 13 C -0.059601 0.246286 -0.036360 0.003252 0.001235 14 C -0.059601 -0.036360 0.246286 0.003252 0.001235 15 H 0.006308 -0.041649 0.002296 0.000260 -0.000527 16 H 0.006308 0.002296 -0.041649 0.000260 -0.000527 17 H -0.000008 0.000069 0.000001 0.000000 -0.000003 18 H -0.000008 0.000001 0.000069 0.000000 -0.000003 19 C 4.639604 0.264797 0.264797 0.364983 0.358832 20 O 0.264797 8.247639 -0.048661 -0.034085 -0.049626 21 O 0.264797 -0.048661 8.247639 -0.034085 -0.049626 22 H 0.364983 -0.034085 -0.034085 0.627352 -0.069858 23 H 0.358832 -0.049626 -0.049626 -0.069858 0.673620 Mulliken charges: 1 1 C -0.147984 2 C -0.276459 3 C -0.276459 4 C -0.147984 5 C -0.113997 6 C -0.113997 7 H 0.131865 8 H 0.146875 9 H 0.146875 10 H 0.131865 11 H 0.131078 12 H 0.131078 13 C 0.129725 14 C 0.129725 15 H 0.133402 16 H 0.133402 17 H 0.135870 18 H 0.135870 19 C 0.211413 20 O -0.508717 21 O -0.508717 22 H 0.138806 23 H 0.126466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 2 C 0.006286 3 C 0.006286 4 C -0.016118 5 C 0.017080 6 C 0.017080 13 C 0.263127 14 C 0.263127 19 C 0.476685 20 O -0.508717 21 O -0.508717 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3699 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7029 YYYY= -445.6095 ZZZZ= -349.6683 XXXY= 0.0000 XXXZ= 5.4138 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3189 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8159 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749065954687D+02 E-N=-2.515053724595D+03 KE= 4.960199762538D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079003 2.271090 13 O -0.988642 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697250 19 O -0.613844 1.655552 20 O -0.594222 1.496207 21 O -0.592836 1.385348 22 O -0.528678 1.004351 23 O -0.499175 1.573287 24 O -0.497108 1.188452 25 O -0.482779 1.455072 26 O -0.463443 1.149509 27 O -0.438168 1.470879 28 O -0.425411 1.185421 29 O -0.410119 1.247951 30 O -0.400080 1.349447 31 O -0.392427 1.552676 32 O -0.380534 1.272570 33 O -0.377141 1.418575 34 O -0.348714 1.567192 35 O -0.344940 1.574091 36 O -0.325571 2.237099 37 O -0.309059 1.459704 38 O -0.302317 1.580020 39 O -0.261940 1.612200 40 O -0.257652 2.138168 41 O -0.232181 1.732972 42 V 0.017470 1.384898 43 V 0.076171 0.907068 44 V 0.097385 1.288860 45 V 0.116761 0.925706 46 V 0.126804 1.647547 47 V 0.139418 1.036996 48 V 0.145294 1.227538 49 V 0.145501 1.326037 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462192 53 V 0.184129 1.231458 54 V 0.185445 1.244461 55 V 0.195132 1.330531 56 V 0.206792 1.720897 57 V 0.211610 1.642443 58 V 0.224738 1.678889 59 V 0.228397 1.345010 60 V 0.238405 2.262708 61 V 0.239834 1.342929 62 V 0.256817 1.671847 63 V 0.284357 1.908819 64 V 0.316901 2.134025 65 V 0.344927 1.940991 66 V 0.412314 2.084277 67 V 0.414580 2.306698 68 V 0.482693 1.591793 69 V 0.507010 2.120537 70 V 0.527164 1.955145 71 V 0.535600 1.884535 72 V 0.540798 2.627001 73 V 0.559943 2.117060 74 V 0.564685 2.336884 75 V 0.581442 1.864690 76 V 0.596313 2.428203 77 V 0.607635 2.275316 78 V 0.616797 2.488708 79 V 0.637086 2.072860 80 V 0.639006 2.727390 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686549 2.258101 84 V 0.708335 2.306678 85 V 0.730288 2.110506 86 V 0.752588 2.250405 87 V 0.794190 2.417483 88 V 0.802982 2.483145 89 V 0.817738 2.356044 90 V 0.825674 2.815878 91 V 0.838850 2.570426 92 V 0.841881 2.706109 93 V 0.854249 2.520580 94 V 0.856024 2.398291 95 V 0.857284 2.699937 96 V 0.876615 2.743623 97 V 0.888611 2.396605 98 V 0.889500 2.818864 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697232 102 V 0.948392 2.792775 103 V 0.962358 2.762709 104 V 0.964049 2.503742 105 V 0.977223 2.597607 106 V 1.008643 2.595916 107 V 1.070069 2.655762 108 V 1.107316 2.604106 109 V 1.108402 2.749579 110 V 1.147202 2.600383 111 V 1.178598 2.470603 112 V 1.195584 2.769836 113 V 1.215935 2.252886 114 V 1.272006 2.385674 115 V 1.284792 2.421369 116 V 1.300879 2.671123 117 V 1.385273 2.960372 118 V 1.393040 2.854090 119 V 1.479627 2.625837 120 V 1.495971 2.645315 121 V 1.503248 2.698774 122 V 1.566464 2.836015 123 V 1.618787 2.806169 124 V 1.636165 2.820495 125 V 1.681342 2.894470 126 V 1.707063 3.007280 127 V 1.707862 2.953003 128 V 1.712531 3.023375 129 V 1.746573 3.099277 130 V 1.749884 3.004561 131 V 1.761733 3.038214 132 V 1.798944 3.075327 133 V 1.834617 3.160420 134 V 1.851492 3.053070 135 V 1.865302 3.147533 136 V 1.878027 3.566525 137 V 1.928308 3.416690 138 V 1.957435 3.268099 139 V 1.959292 3.421996 140 V 1.999322 3.447044 141 V 2.013071 3.952857 142 V 2.026601 3.614266 143 V 2.043206 3.410307 144 V 2.045762 3.629208 145 V 2.059921 3.704472 146 V 2.110503 3.472697 147 V 2.117961 3.452024 148 V 2.137188 3.626204 149 V 2.218588 3.817086 150 V 2.222344 3.630894 151 V 2.245368 3.718469 152 V 2.250940 3.954219 153 V 2.282063 3.635583 154 V 2.285166 3.656063 155 V 2.310644 3.676154 156 V 2.364173 3.797310 157 V 2.417373 3.754906 158 V 2.420580 3.906935 159 V 2.446787 3.920773 160 V 2.454273 3.866002 161 V 2.483783 3.936186 162 V 2.494379 3.967504 163 V 2.546862 4.033792 164 V 2.589886 4.107256 165 V 2.630359 4.334966 166 V 2.667283 4.166693 167 V 2.674615 4.225478 168 V 2.696778 4.184091 169 V 2.699858 4.172219 170 V 2.702998 4.205269 171 V 2.743157 4.380078 172 V 2.819706 4.336332 173 V 2.843540 4.520623 174 V 2.878589 4.677370 175 V 2.888331 4.567133 176 V 2.937282 4.677531 177 V 2.970389 4.504517 178 V 3.145816 5.105370 179 V 4.028667 10.807890 180 V 4.182260 10.211086 181 V 4.204133 10.679777 182 V 4.275298 10.184720 183 V 4.293749 10.399080 184 V 4.418462 10.691718 185 V 4.422060 10.511254 186 V 4.564749 10.565206 187 V 4.570099 10.684285 188 V 4.723816 11.154861 189 V 4.981174 11.893036 Total kinetic energy from orbitals= 4.960199762538D+02 1|1| IMPERIAL COLLEGE-CHWS-149|FOpt|RB3LYP|6-31G(d)|C9H12O2|AMS1015|12 -Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,0.7745557765,- 1.2944779747,0.1097729414|C,2.0773637222,-0.7774390431,-0.5687897135|C ,2.0771181135,0.7785405975,-0.5681736824|C,0.7741474818,1.2946306952,0 .1107986116|C,0.6753021193,0.6688912254,1.4826114222|C,0.6755130728,-0 .6698568432,1.4820810493|H,0.7559184241,-2.3877417104,0.1434888968|H,2 .9446540669,-1.1692626357,-0.0289600214|H,2.9442850889,1.1702104066,-0 .0280342814|H,0.7551651776,2.3878614336,0.1453808831|H,0.6096599046,1. 2769168324,2.3808345521|H,0.6100626417,-1.2786145795,2.3798221559|C,-0 .3974499977,-0.77666436,-0.7612345086|C,-0.3976956469,0.7771376699,-0. 7606180538|H,-0.306408225,-1.1871479627,-1.7745197362|H,-0.3067855904, 1.1884537898,-1.7735774886|H,2.1375616733,-1.1675629251,-1.5927885333| H,2.1371922696,1.1694941307,-1.591863311|C,-2.3015495964,-0.0004799786 ,0.2856578847|O,-1.6835947942,-1.1439870587,-0.2698608984|O,-1.6839554 151,1.1436638368,-0.268950451|H,-3.362012116,-0.0005359983,0.005838210 7|H,-2.200027151,-0.0008995479,1.380706072||Version=EM64W-G09RevD.01|S tate=1-A|HF=-500.5857096|RMSD=4.102e-009|RMSF=2.643e-005|Dipole=0.6591 721,0.0000899,0.0345678|Quadrupole=-0.7085989,-1.3341039,2.0427028,0.0 006744,-1.4483839,-0.0015734|PG=C01 [X(C9H12O2)]||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 11 minutes 38.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 18:48:55 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Endo\endoprod_GS_631G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7745557765,-1.2944779747,0.1097729414 C,0,2.0773637222,-0.7774390431,-0.5687897135 C,0,2.0771181135,0.7785405975,-0.5681736824 C,0,0.7741474818,1.2946306952,0.1107986116 C,0,0.6753021193,0.6688912254,1.4826114222 C,0,0.6755130728,-0.6698568432,1.4820810493 H,0,0.7559184241,-2.3877417104,0.1434888968 H,0,2.9446540669,-1.1692626357,-0.0289600214 H,0,2.9442850889,1.1702104066,-0.0280342814 H,0,0.7551651776,2.3878614336,0.1453808831 H,0,0.6096599046,1.2769168324,2.3808345521 H,0,0.6100626417,-1.2786145795,2.3798221559 C,0,-0.3974499977,-0.77666436,-0.7612345086 C,0,-0.3976956469,0.7771376699,-0.7606180538 H,0,-0.306408225,-1.1871479627,-1.7745197362 H,0,-0.3067855904,1.1884537898,-1.7735774886 H,0,2.1375616733,-1.1675629251,-1.5927885333 H,0,2.1371922696,1.1694941307,-1.591863311 C,0,-2.3015495964,-0.0004799786,0.2856578847 O,0,-1.6835947942,-1.1439870587,-0.2698608984 O,0,-1.6839554151,1.1436638368,-0.268950451 H,0,-3.362012116,-0.0005359983,0.0058382107 H,0,-2.200027151,-0.0008995479,1.380706072 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.511 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.556 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0974 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5573 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.0974 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.511 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0939 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.5493 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3387 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0867 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0867 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.5538 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0971 calculate D2E/DX2 analytically ! ! R19 R(13,20) 1.425 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0971 calculate D2E/DX2 analytically ! ! R21 R(14,21) 1.425 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.2598 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.0691 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 106.0767 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 112.5824 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 108.8345 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 109.7826 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.3727 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.2239 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 109.5385 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.98 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 110.8462 calculate D2E/DX2 analytically ! ! A12 A(8,2,17) 106.8328 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.3727 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 110.98 calculate D2E/DX2 analytically ! ! A15 A(2,3,18) 110.8462 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 109.2239 calculate D2E/DX2 analytically ! ! A17 A(4,3,18) 109.5385 calculate D2E/DX2 analytically ! ! A18 A(9,3,18) 106.8328 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 108.2598 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 111.0691 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 106.0767 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 112.5824 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 108.8344 calculate D2E/DX2 analytically ! ! A24 A(10,4,14) 109.7826 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 114.4404 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 121.5122 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 124.0474 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 114.4404 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 121.5122 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 124.0474 calculate D2E/DX2 analytically ! ! A31 A(1,13,14) 109.5189 calculate D2E/DX2 analytically ! ! A32 A(1,13,15) 109.3555 calculate D2E/DX2 analytically ! ! A33 A(1,13,20) 113.7505 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 111.9964 calculate D2E/DX2 analytically ! ! A35 A(14,13,20) 104.9215 calculate D2E/DX2 analytically ! ! A36 A(15,13,20) 107.2745 calculate D2E/DX2 analytically ! ! A37 A(4,14,13) 109.5189 calculate D2E/DX2 analytically ! ! A38 A(4,14,16) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(4,14,21) 113.7505 calculate D2E/DX2 analytically ! ! A40 A(13,14,16) 111.9964 calculate D2E/DX2 analytically ! ! A41 A(13,14,21) 104.9215 calculate D2E/DX2 analytically ! ! A42 A(16,14,21) 107.2745 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 108.0349 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 108.8077 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 110.5274 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 108.8078 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 110.5274 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 110.0783 calculate D2E/DX2 analytically ! ! A49 A(13,20,19) 108.7576 calculate D2E/DX2 analytically ! ! A50 A(14,21,19) 108.7576 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.7007 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 66.9376 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -176.3722 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -178.7879 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -57.1495 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) 59.5407 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) 61.9709 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) -176.3908 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,17) -59.7006 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 57.749 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -122.2997 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -179.0751 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 0.8762 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,5) -57.1265 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,12) 122.8248 calculate D2E/DX2 analytically ! ! D16 D(2,1,13,14) -62.0681 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,15) 61.0055 calculate D2E/DX2 analytically ! ! D18 D(2,1,13,20) -179.0981 calculate D2E/DX2 analytically ! ! D19 D(6,1,13,14) 54.2165 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,15) 177.2901 calculate D2E/DX2 analytically ! ! D21 D(6,1,13,20) -62.8136 calculate D2E/DX2 analytically ! ! D22 D(7,1,13,14) 177.8494 calculate D2E/DX2 analytically ! ! D23 D(7,1,13,15) -59.077 calculate D2E/DX2 analytically ! ! D24 D(7,1,13,20) 60.8194 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 120.5731 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,18) -120.8796 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,4) -120.5731 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,18) 118.5473 calculate D2E/DX2 analytically ! ! D31 D(17,2,3,4) 120.8797 calculate D2E/DX2 analytically ! ! D32 D(17,2,3,9) -118.5472 calculate D2E/DX2 analytically ! ! D33 D(17,2,3,18) 0.0 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 54.7007 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) 178.7878 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,14) -61.9709 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,5) -66.9376 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,10) 57.1495 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,14) 176.3908 calculate D2E/DX2 analytically ! ! D40 D(18,3,4,5) 176.3722 calculate D2E/DX2 analytically ! ! D41 D(18,3,4,10) -59.5407 calculate D2E/DX2 analytically ! ! D42 D(18,3,4,14) 59.7006 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -57.749 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,11) 122.2997 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) 179.0751 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,11) -0.8762 calculate D2E/DX2 analytically ! ! D47 D(14,4,5,6) 57.1265 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,11) -122.8248 calculate D2E/DX2 analytically ! ! D49 D(3,4,14,13) 62.068 calculate D2E/DX2 analytically ! ! D50 D(3,4,14,16) -61.0056 calculate D2E/DX2 analytically ! ! D51 D(3,4,14,21) 179.098 calculate D2E/DX2 analytically ! ! D52 D(5,4,14,13) -54.2166 calculate D2E/DX2 analytically ! ! D53 D(5,4,14,16) -177.2902 calculate D2E/DX2 analytically ! ! D54 D(5,4,14,21) 62.8134 calculate D2E/DX2 analytically ! ! D55 D(10,4,14,13) -177.8495 calculate D2E/DX2 analytically ! ! D56 D(10,4,14,16) 59.0769 calculate D2E/DX2 analytically ! ! D57 D(10,4,14,21) -60.8195 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,12) -179.9499 calculate D2E/DX2 analytically ! ! D60 D(11,5,6,1) 179.9499 calculate D2E/DX2 analytically ! ! D61 D(11,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D62 D(1,13,14,4) 0.0001 calculate D2E/DX2 analytically ! ! D63 D(1,13,14,16) 121.496 calculate D2E/DX2 analytically ! ! D64 D(1,13,14,21) -122.4584 calculate D2E/DX2 analytically ! ! D65 D(15,13,14,4) -121.4959 calculate D2E/DX2 analytically ! ! D66 D(15,13,14,16) 0.0001 calculate D2E/DX2 analytically ! ! D67 D(15,13,14,21) 116.0457 calculate D2E/DX2 analytically ! ! D68 D(20,13,14,4) 122.4586 calculate D2E/DX2 analytically ! ! D69 D(20,13,14,16) -116.0454 calculate D2E/DX2 analytically ! ! D70 D(20,13,14,21) 0.0001 calculate D2E/DX2 analytically ! ! D71 D(1,13,20,19) 106.8087 calculate D2E/DX2 analytically ! ! D72 D(14,13,20,19) -12.863 calculate D2E/DX2 analytically ! ! D73 D(15,13,20,19) -132.1247 calculate D2E/DX2 analytically ! ! D74 D(4,14,21,19) -106.8088 calculate D2E/DX2 analytically ! ! D75 D(13,14,21,19) 12.8628 calculate D2E/DX2 analytically ! ! D76 D(16,14,21,19) 132.1245 calculate D2E/DX2 analytically ! ! D77 D(21,19,20,13) 21.4768 calculate D2E/DX2 analytically ! ! D78 D(22,19,20,13) 139.4505 calculate D2E/DX2 analytically ! ! D79 D(23,19,20,13) -99.5667 calculate D2E/DX2 analytically ! ! D80 D(20,19,21,14) -21.4767 calculate D2E/DX2 analytically ! ! D81 D(22,19,21,14) -139.4504 calculate D2E/DX2 analytically ! ! D82 D(23,19,21,14) 99.5668 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774556 -1.294478 0.109773 2 6 0 2.077364 -0.777439 -0.568790 3 6 0 2.077118 0.778541 -0.568174 4 6 0 0.774147 1.294631 0.110799 5 6 0 0.675302 0.668891 1.482611 6 6 0 0.675513 -0.669857 1.482081 7 1 0 0.755918 -2.387742 0.143489 8 1 0 2.944654 -1.169263 -0.028960 9 1 0 2.944285 1.170210 -0.028034 10 1 0 0.755165 2.387861 0.145381 11 1 0 0.609660 1.276917 2.380835 12 1 0 0.610063 -1.278615 2.379822 13 6 0 -0.397450 -0.776664 -0.761235 14 6 0 -0.397696 0.777138 -0.760618 15 1 0 -0.306408 -1.187148 -1.774520 16 1 0 -0.306786 1.188454 -1.773577 17 1 0 2.137562 -1.167563 -1.592789 18 1 0 2.137192 1.169494 -1.591863 19 6 0 -2.301550 -0.000480 0.285658 20 8 0 -1.683595 -1.143987 -0.269861 21 8 0 -1.683955 1.143664 -0.268950 22 1 0 -3.362012 -0.000536 0.005838 23 1 0 -2.200027 -0.000900 1.380706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557268 0.000000 3 C 2.540411 1.555980 0.000000 4 C 2.589109 2.540411 1.557268 0.000000 5 C 2.397781 2.875047 2.486530 1.511023 0.000000 6 C 1.511023 2.486530 2.875047 2.397781 1.338748 7 H 1.093942 2.201507 3.503909 3.682563 3.338076 8 H 2.178130 1.094136 2.199388 3.286549 3.288406 9 H 3.286549 2.199388 1.094136 2.178130 2.771580 10 H 3.682563 3.503909 2.201507 1.093942 2.179317 11 H 3.434674 3.882630 3.331435 2.276056 1.086650 12 H 2.276056 3.331435 3.882630 3.434674 2.145232 13 C 1.549317 2.482285 2.929065 2.534432 2.876677 14 C 2.534432 2.929066 2.482285 1.549317 2.489000 15 H 2.174985 2.702594 3.316685 3.298674 3.875247 16 H 3.298675 3.316688 2.702596 2.174986 3.440524 17 H 2.184630 1.097449 2.200184 3.289910 3.868960 18 H 3.289909 2.200184 1.097449 2.184630 3.440948 19 C 3.341824 4.528645 4.528646 3.341826 3.277560 20 O 2.491841 3.790584 4.234155 3.483139 3.452837 21 O 3.483137 4.234154 3.790584 2.491841 2.976487 22 H 4.335468 5.524544 5.524544 4.335469 4.350735 23 H 3.483785 4.764412 4.764413 3.483788 2.954069 6 7 8 9 10 6 C 0.000000 7 H 2.179317 0.000000 8 H 2.771579 2.510975 0.000000 9 H 3.288407 4.180597 2.339473 0.000000 10 H 3.338076 4.775604 4.180597 2.510974 0.000000 11 H 2.145232 4.296141 4.152481 3.356264 2.500525 12 H 1.086650 2.500525 3.356264 4.152482 4.296141 13 C 2.489000 2.178154 3.443838 3.936381 3.487793 14 C 2.876677 3.487792 3.936381 3.443838 2.178154 15 H 3.440524 2.499744 3.690082 4.378853 4.194478 16 H 3.875247 4.194479 4.378856 3.690083 2.499744 17 H 3.440948 2.532278 1.759818 2.926507 4.192051 18 H 3.868960 4.192051 2.926507 1.759818 2.532279 19 C 3.277559 3.881667 5.384022 5.384023 3.881669 20 O 2.976490 2.769297 4.634583 5.179890 4.312068 21 O 3.452834 4.312066 5.179889 4.634583 2.769297 22 H 4.350735 4.761833 6.414138 6.414139 4.761834 23 H 2.954067 3.995665 5.460767 5.460769 3.995669 11 12 13 14 15 11 H 0.000000 12 H 2.555532 0.000000 13 C 3.886395 3.336656 0.000000 14 C 3.336655 3.886394 1.553802 0.000000 15 H 4.917089 4.255213 1.097056 2.212408 0.000000 16 H 4.255213 4.917089 2.212408 1.097056 2.375602 17 H 4.909139 4.257607 2.696399 3.301802 2.450796 18 H 4.257608 4.909139 3.301801 2.696399 3.399751 19 C 3.807446 3.807445 2.307388 2.307389 3.103724 20 O 4.259810 3.507108 1.424971 2.363281 2.040222 21 O 3.507105 4.259806 2.363282 1.424971 3.097912 22 H 4.800695 4.800694 3.159020 3.159019 3.730206 23 H 3.244598 3.244594 2.904997 2.904997 3.866320 16 17 18 19 20 16 H 0.000000 17 H 3.399755 0.000000 18 H 2.450797 2.337057 0.000000 19 C 3.103723 4.959471 4.959471 0.000000 20 O 3.097910 4.043752 4.658143 1.413534 0.000000 21 O 2.040222 4.658144 4.043753 1.413534 2.287651 22 H 3.730205 5.844901 5.844901 1.096759 2.049530 23 H 3.866320 5.386785 5.386786 1.099744 2.073095 21 22 23 21 O 0.000000 22 H 2.049531 0.000000 23 H 2.073095 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731374 1.294554 0.107859 2 6 0 -2.034370 0.777992 -0.570706 3 6 0 -2.034370 -0.777988 -0.570709 4 6 0 -0.731376 -1.294555 0.107855 5 6 0 -0.632218 -0.669377 1.479901 6 6 0 -0.632217 0.669372 1.479903 7 1 0 -0.712559 2.387802 0.142007 8 1 0 -2.901514 1.169738 -0.030586 9 1 0 -2.901515 -1.169736 -0.030591 10 1 0 -0.712561 -2.387802 0.141999 11 1 0 -0.566532 -1.277770 2.377872 12 1 0 -0.566531 1.277762 2.377876 13 6 0 0.440414 0.776902 -0.763536 14 6 0 0.440414 -0.776900 -0.763538 15 1 0 0.349279 1.187803 -1.776644 16 1 0 0.349281 -1.187799 -1.776647 17 1 0 -2.094665 1.168532 -1.594540 18 1 0 -2.094666 -1.168525 -1.594545 19 6 0 2.344553 0.000000 0.282751 20 8 0 1.726693 1.143826 -0.272217 21 8 0 1.726692 -1.143826 -0.272216 22 1 0 3.404972 -0.000001 0.002766 23 1 0 2.243201 0.000000 1.377815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406888 1.1622966 1.0592403 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.382097487837 2.446353154541 0.203824710562 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.382097487837 2.446353154541 0.203824710562 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.382097487837 2.446353154541 0.203824710562 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.382097487837 2.446353154541 0.203824710562 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.844401772933 1.470190935095 -1.078478304712 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.844401772933 1.470190935095 -1.078478304712 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.844401772933 1.470190935095 -1.078478304712 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.844401772933 1.470190935095 -1.078478304712 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.844402871642 -1.470184721006 -1.078483947576 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 -3.844402871642 -1.470184721006 -1.078483947576 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 -3.844402871642 -1.470184721006 -1.078483947576 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.844402871642 -1.470184721006 -1.078483947576 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.382100055984 -2.446353604642 0.203816475281 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.382100055984 -2.446353604642 0.203816475281 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.382100055984 -2.446353604642 0.203816475281 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.382100055984 -2.446353604642 0.203816475281 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.194718968363 -1.264938356882 2.796608084581 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.194718968363 -1.264938356882 2.796608084581 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.194718968363 -1.264938356882 2.796608084581 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.194718968363 -1.264938356882 2.796608084581 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.194717332228 1.264929083618 2.796612284995 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.194717332228 1.264929083618 2.796612284995 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.194717332228 1.264929083618 2.796612284995 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.194717332228 1.264929083618 2.796612284995 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.346541076723 4.512291096733 0.268355001983 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.346541076723 4.512291096733 0.268355001983 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.483067072805 2.210483625926 -0.057798515965 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.483067072805 2.210483625926 -0.057798515965 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -5.483069299067 -2.210480120417 -0.057807917806 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -5.483069299067 -2.210480120417 -0.057807917806 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.346545533830 -4.512291785181 0.268340077802 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.346545533830 -4.512291785181 0.268340077802 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.070590987395 -2.414635034357 4.493527266935 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.070590987395 -2.414635034357 4.493527266935 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.070587956289 2.414619897047 4.493535343073 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.070587956289 2.414619897047 4.493535343073 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 0.832261469160 1.468131716448 -1.442874608482 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 0.832261469160 1.468131716448 -1.442874608482 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 0.832261469160 1.468131716448 -1.442874608482 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 0.832261469160 1.468131716448 -1.442874608482 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 0.832261098503 -1.468128852697 -1.442877813727 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 C14 Shell 42 SP 3 bf 119 - 122 0.832261098503 -1.468128852697 -1.442877813727 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 C14 Shell 43 SP 1 bf 123 - 126 0.832261098503 -1.468128852697 -1.442877813727 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 0.832261098503 -1.468128852697 -1.442877813727 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 0.660042369723 2.244622237305 -3.357370655465 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 0.660042369723 2.244622237305 -3.357370655465 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 0.660045191508 -2.244614885514 -3.357376024686 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 0.660045191508 -2.244614885514 -3.357376024686 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.958343737478 2.208205995517 -3.013244481052 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.958343737478 2.208205995517 -3.013244481052 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -3.958344436696 -2.208192198166 -3.013253045208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -3.958344436696 -2.208192198166 -3.013253045208 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 4.430563732228 -0.000000421301 0.534321672050 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 C19 Shell 54 SP 3 bf 142 - 145 4.430563732228 -0.000000421301 0.534321672050 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 C19 Shell 55 SP 1 bf 146 - 149 4.430563732228 -0.000000421301 0.534321672050 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 4.430563732228 -0.000000421301 0.534321672050 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.262977158007 2.161516993324 -0.514415238676 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.262977158007 2.161516993324 -0.514415238676 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.262977158007 2.161516993324 -0.514415238676 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.262977158007 2.161516993324 -0.514415238676 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.262974635382 -2.161517082955 -0.514414579847 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 O21 Shell 62 SP 3 bf 172 - 175 3.262974635382 -2.161517082955 -0.514414579847 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 O21 Shell 63 SP 1 bf 176 - 179 3.262974635382 -2.161517082955 -0.514414579847 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.262974635382 -2.161517082955 -0.514414579847 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.434465179454 -0.000001266864 0.005227349853 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.434465179454 -0.000001266864 0.005227349853 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.239036147068 -0.000000444031 2.603692830897 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.239036147068 -0.000000444031 2.603692830897 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9065954687 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Endo\endoprod_GS_631G.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) = -500.585709605 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.23D-13 7.42D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.63D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21594 1.27201 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63616 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 2 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 3 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 4 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 5 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 6 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 7 3PX -0.00018 -0.00030 -0.00020 0.00182 -0.00267 8 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 9 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 10 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 11 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 12 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 13 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 14 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 15 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 16 2 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 17 2S 0.00012 0.00010 -0.00006 -0.00018 0.00024 18 2PX 0.00003 0.00003 -0.00001 -0.00010 0.00014 19 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 20 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 21 3S -0.00067 -0.00047 0.00016 0.00054 -0.00079 22 3PX -0.00045 -0.00026 0.00025 0.00044 -0.00097 23 3PY 0.00011 -0.00007 -0.00014 0.00009 -0.00025 24 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 25 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 26 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 27 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 28 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 29 4XZ -0.00001 0.00000 0.00002 -0.00003 0.00005 30 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 31 3 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 32 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 33 2PX -0.00003 0.00003 -0.00001 -0.00010 -0.00014 34 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 35 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 36 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 37 3PX 0.00045 -0.00027 0.00025 0.00044 0.00097 38 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 39 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 40 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 41 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 42 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 43 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 44 4XZ 0.00001 0.00000 0.00002 -0.00003 -0.00005 45 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 46 4 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 47 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 48 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 49 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 50 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 51 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 52 3PX 0.00017 -0.00030 -0.00020 0.00182 0.00267 53 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 54 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 55 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 56 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 57 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 58 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 59 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 60 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 61 5 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 62 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 63 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 64 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 65 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 66 3S 0.00009 0.00025 0.00091 0.00003 0.00294 67 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 68 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 69 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 70 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 71 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 72 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 73 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 74 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 75 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 76 6 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 77 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 78 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 79 2PY 0.00001 0.00004 0.00003 0.00007 0.00006 80 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 81 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 82 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 83 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 84 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 85 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 86 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 87 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 88 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 89 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 90 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 91 7 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 92 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 93 8 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 94 2S -0.00015 -0.00006 0.00011 0.00041 -0.00062 95 9 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 96 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 97 10 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 98 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 99 11 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 100 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 101 12 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 102 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 103 13 C 1S 0.00001 -0.00001 -0.00018 0.70226 -0.70252 104 2S 0.00011 0.00017 -0.00039 0.03514 -0.03645 105 2PX 0.00026 0.00020 0.00002 0.00041 -0.00029 106 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 107 2PZ 0.00011 0.00006 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141 19 C 1S 1.99195 142 2S 0.70945 143 2PX 0.71839 144 2PY 0.53872 145 2PZ 0.73217 146 3S 0.44131 147 3PX 0.23053 148 3PY 0.10518 149 3PZ 0.24304 150 4XX 0.01302 151 4YY 0.00460 152 4ZZ 0.01385 153 4XY 0.01904 154 4XZ 0.00722 155 4YZ 0.02011 156 20 O 1S 1.99232 157 2S 0.89334 158 2PX 0.87749 159 2PY 0.96182 160 2PZ 1.07858 161 3S 1.01987 162 3PX 0.47568 163 3PY 0.56538 164 3PZ 0.63507 165 4XX 0.00631 166 4YY -0.00268 167 4ZZ -0.01086 168 4XY 0.00775 169 4XZ 0.00335 170 4YZ 0.00529 171 21 O 1S 1.99232 172 2S 0.89334 173 2PX 0.87749 174 2PY 0.96182 175 2PZ 1.07858 176 3S 1.01987 177 3PX 0.47568 178 3PY 0.56538 179 3PZ 0.63507 180 4XX 0.00631 181 4YY -0.00268 182 4ZZ -0.01086 183 4XY 0.00775 184 4XZ 0.00335 185 4YZ 0.00529 186 22 H 1S 0.54209 187 2S 0.31911 188 23 H 1S 0.54247 189 2S 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082383 0.327552 -0.043914 0.008009 -0.045469 0.360505 2 C 0.327552 5.111681 0.351543 -0.043914 -0.030771 -0.029883 3 C -0.043914 0.351543 5.111681 0.327552 -0.029883 -0.030771 4 C 0.008009 -0.043914 0.327552 5.082383 0.360505 -0.045469 5 C -0.045469 -0.030771 -0.029883 0.360505 4.941697 0.664726 6 C 0.360505 -0.029883 -0.030771 -0.045469 0.664726 4.941697 7 H 0.369219 -0.036562 0.005288 0.000148 0.006232 -0.036686 8 H -0.025572 0.367223 -0.030269 0.001518 0.002201 -0.004543 9 H 0.001518 -0.030269 0.367223 -0.025572 -0.004543 0.002201 10 H 0.000148 0.005288 -0.036562 0.369219 -0.036686 0.006232 11 H 0.005446 -0.000116 0.003026 -0.042708 0.367828 -0.047095 12 H -0.042708 0.003026 -0.000116 0.005446 -0.047095 0.367828 13 C 0.343219 -0.033795 -0.016249 -0.048107 -0.028431 -0.026687 14 C -0.048107 -0.016249 -0.033795 0.343219 -0.026687 -0.028431 15 H -0.064674 0.000160 0.000491 0.002838 0.000872 0.005960 16 H 0.002838 0.000491 0.000160 -0.064674 0.005960 0.000872 17 H -0.036319 0.360620 -0.032473 0.001133 0.000968 0.005205 18 H 0.001133 -0.032473 0.360620 -0.036319 0.005205 0.000968 19 C 0.000408 -0.000047 -0.000047 0.000408 0.001171 0.001171 20 O -0.049861 0.002811 0.000215 0.000024 -0.000935 0.005344 21 O 0.000024 0.000215 0.002811 -0.049862 0.005344 -0.000935 22 H -0.000444 0.000014 0.000014 -0.000444 0.000368 0.000368 23 H 0.002649 -0.000086 -0.000086 0.002649 0.001422 0.001422 7 8 9 10 11 12 1 C 0.369219 -0.025572 0.001518 0.000148 0.005446 -0.042708 2 C -0.036562 0.367223 -0.030269 0.005288 -0.000116 0.003026 3 C 0.005288 -0.030269 0.367223 -0.036562 0.003026 -0.000116 4 C 0.000148 0.001518 -0.025572 0.369219 -0.042708 0.005446 5 C 0.006232 0.002201 -0.004543 -0.036686 0.367828 -0.047095 6 C -0.036686 -0.004543 0.002201 0.006232 -0.047095 0.367828 7 H 0.606830 -0.002562 -0.000133 0.000001 -0.000137 -0.005661 8 H -0.002562 0.583397 -0.009863 -0.000133 -0.000009 0.000506 9 H -0.000133 -0.009863 0.583397 -0.002562 0.000506 -0.000009 10 H 0.000001 -0.000133 -0.002562 0.606830 -0.005661 -0.000137 11 H -0.000137 -0.000009 0.000506 -0.005661 0.592201 -0.006758 12 H -0.005661 0.000506 -0.000009 -0.000137 -0.006758 0.592201 13 C -0.037270 0.003783 0.000220 0.005480 0.000063 0.002309 14 C 0.005480 0.000220 0.003783 -0.037270 0.002309 0.000063 15 H -0.003932 -0.000230 0.000020 -0.000193 0.000019 -0.000173 16 H -0.000193 0.000020 -0.000230 -0.003932 -0.000173 0.000019 17 H -0.001858 -0.036783 0.004279 -0.000157 0.000018 -0.000170 18 H -0.000157 0.004279 -0.036783 -0.001858 -0.000170 0.000018 19 C -0.000365 0.000002 0.000002 -0.000365 -0.000082 -0.000082 20 O 0.000432 -0.000061 0.000001 -0.000065 -0.000027 0.000132 21 O -0.000065 0.000001 -0.000061 0.000432 0.000132 -0.000027 22 H -0.000004 0.000000 0.000000 -0.000004 -0.000003 -0.000003 23 H 0.000090 0.000001 0.000001 0.000090 0.000313 0.000313 13 14 15 16 17 18 1 C 0.343219 -0.048107 -0.064674 0.002838 -0.036319 0.001133 2 C -0.033795 -0.016249 0.000160 0.000491 0.360620 -0.032473 3 C -0.016249 -0.033795 0.000491 0.000160 -0.032473 0.360620 4 C -0.048107 0.343219 0.002838 -0.064674 0.001133 -0.036319 5 C -0.028431 -0.026687 0.000872 0.005960 0.000968 0.005205 6 C -0.026687 -0.028431 0.005960 0.000872 0.005205 0.000968 7 H -0.037270 0.005480 -0.003932 -0.000193 -0.001858 -0.000157 8 H 0.003783 0.000220 -0.000230 0.000020 -0.036783 0.004279 9 H 0.000220 0.003783 0.000020 -0.000230 0.004279 -0.036783 10 H 0.005480 -0.037270 -0.000193 -0.003932 -0.000157 -0.001858 11 H 0.000063 0.002309 0.000019 -0.000173 0.000018 -0.000170 12 H 0.002309 0.000063 -0.000173 0.000019 -0.000170 0.000018 13 C 4.892628 0.331143 0.365725 -0.034798 -0.005205 0.001435 14 C 0.331143 4.892629 -0.034798 0.365725 0.001435 -0.005205 15 H 0.365725 -0.034798 0.627301 -0.005568 0.006535 -0.000441 16 H -0.034798 0.365725 -0.005568 0.627301 -0.000441 0.006535 17 H -0.005205 0.001435 0.006535 -0.000441 0.605968 -0.008683 18 H 0.001435 -0.005205 -0.000441 0.006535 -0.008683 0.605968 19 C -0.059601 -0.059601 0.006308 0.006308 -0.000008 -0.000008 20 O 0.246286 -0.036360 -0.041649 0.002296 0.000069 0.000001 21 O -0.036360 0.246286 0.002296 -0.041649 0.000001 0.000069 22 H 0.003252 0.003252 0.000260 0.000260 0.000000 0.000000 23 H 0.001235 0.001235 -0.000527 -0.000527 -0.000003 -0.000003 19 20 21 22 23 1 C 0.000408 -0.049861 0.000024 -0.000444 0.002649 2 C -0.000047 0.002811 0.000215 0.000014 -0.000086 3 C -0.000047 0.000215 0.002811 0.000014 -0.000086 4 C 0.000408 0.000024 -0.049862 -0.000444 0.002649 5 C 0.001171 -0.000935 0.005344 0.000368 0.001422 6 C 0.001171 0.005344 -0.000935 0.000368 0.001422 7 H -0.000365 0.000432 -0.000065 -0.000004 0.000090 8 H 0.000002 -0.000061 0.000001 0.000000 0.000001 9 H 0.000002 0.000001 -0.000061 0.000000 0.000001 10 H -0.000365 -0.000065 0.000432 -0.000004 0.000090 11 H -0.000082 -0.000027 0.000132 -0.000003 0.000313 12 H -0.000082 0.000132 -0.000027 -0.000003 0.000313 13 C -0.059601 0.246286 -0.036360 0.003252 0.001235 14 C -0.059601 -0.036360 0.246286 0.003252 0.001235 15 H 0.006308 -0.041649 0.002296 0.000260 -0.000527 16 H 0.006308 0.002296 -0.041649 0.000260 -0.000527 17 H -0.000008 0.000069 0.000001 0.000000 -0.000003 18 H -0.000008 0.000001 0.000069 0.000000 -0.000003 19 C 4.639603 0.264797 0.264797 0.364983 0.358833 20 O 0.264797 8.247639 -0.048661 -0.034085 -0.049626 21 O 0.264797 -0.048661 8.247639 -0.034085 -0.049626 22 H 0.364983 -0.034085 -0.034085 0.627352 -0.069858 23 H 0.358833 -0.049626 -0.049626 -0.069858 0.673621 Mulliken charges: 1 1 C -0.147983 2 C -0.276459 3 C -0.276459 4 C -0.147983 5 C -0.113997 6 C -0.113998 7 H 0.131865 8 H 0.146875 9 H 0.146875 10 H 0.131865 11 H 0.131078 12 H 0.131078 13 C 0.129724 14 C 0.129724 15 H 0.133402 16 H 0.133402 17 H 0.135870 18 H 0.135870 19 C 0.211413 20 O -0.508717 21 O -0.508717 22 H 0.138806 23 H 0.126466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 2 C 0.006286 3 C 0.006286 4 C -0.016118 5 C 0.017080 6 C 0.017080 13 C 0.263126 14 C 0.263126 19 C 0.476685 20 O -0.508717 21 O -0.508717 APT charges: 1 1 C 0.049085 2 C 0.091032 3 C 0.091032 4 C 0.049085 5 C -0.035100 6 C -0.035101 7 H -0.043183 8 H -0.040329 9 H -0.040329 10 H -0.043183 11 H 0.011830 12 H 0.011830 13 C 0.434933 14 C 0.434933 15 H -0.070861 16 H -0.070861 17 H -0.042335 18 H -0.042335 19 C 0.839485 20 O -0.688287 21 O -0.688287 22 H -0.079992 23 H -0.093063 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005902 2 C 0.008369 3 C 0.008369 4 C 0.005903 5 C -0.023270 6 C -0.023270 13 C 0.364072 14 C 0.364071 19 C 0.666430 20 O -0.688287 21 O -0.688287 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3699 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7030 YYYY= -445.6095 ZZZZ= -349.6683 XXXY= 0.0000 XXXZ= 5.4138 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3189 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8159 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749065954687D+02 E-N=-2.515053722006D+03 KE= 4.960199753431D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148003 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079003 2.271090 13 O -0.988642 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655552 20 O -0.594222 1.496207 21 O -0.592836 1.385348 22 O -0.528678 1.004350 23 O -0.499175 1.573287 24 O -0.497108 1.188452 25 O -0.482779 1.455072 26 O -0.463443 1.149510 27 O -0.438168 1.470879 28 O -0.425411 1.185421 29 O -0.410119 1.247951 30 O -0.400080 1.349447 31 O -0.392427 1.552676 32 O -0.380534 1.272570 33 O -0.377141 1.418575 34 O -0.348714 1.567192 35 O -0.344940 1.574090 36 O -0.325571 2.237100 37 O -0.309059 1.459704 38 O -0.302317 1.580021 39 O -0.261940 1.612198 40 O -0.257652 2.138168 41 O -0.232181 1.732973 42 V 0.017470 1.384898 43 V 0.076171 0.907068 44 V 0.097385 1.288860 45 V 0.116761 0.925706 46 V 0.126804 1.647545 47 V 0.139418 1.036996 48 V 0.145294 1.227538 49 V 0.145501 1.326038 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462192 53 V 0.184129 1.231458 54 V 0.185445 1.244461 55 V 0.195132 1.330531 56 V 0.206792 1.720896 57 V 0.211610 1.642444 58 V 0.224738 1.678889 59 V 0.228397 1.345010 60 V 0.238405 2.262709 61 V 0.239834 1.342929 62 V 0.256817 1.671847 63 V 0.284357 1.908819 64 V 0.316901 2.134024 65 V 0.344927 1.940991 66 V 0.412314 2.084272 67 V 0.414580 2.306704 68 V 0.482693 1.591793 69 V 0.507010 2.120537 70 V 0.527164 1.955144 71 V 0.535600 1.884535 72 V 0.540798 2.627001 73 V 0.559943 2.117061 74 V 0.564685 2.336884 75 V 0.581442 1.864690 76 V 0.596313 2.428203 77 V 0.607635 2.275316 78 V 0.616797 2.488708 79 V 0.637086 2.072860 80 V 0.639006 2.727390 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686549 2.258101 84 V 0.708335 2.306678 85 V 0.730287 2.110506 86 V 0.752588 2.250405 87 V 0.794190 2.417483 88 V 0.802982 2.483145 89 V 0.817738 2.356044 90 V 0.825674 2.815878 91 V 0.838850 2.570426 92 V 0.841881 2.706110 93 V 0.854249 2.520581 94 V 0.856024 2.398291 95 V 0.857284 2.699936 96 V 0.876615 2.743623 97 V 0.888611 2.396605 98 V 0.889500 2.818864 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697232 102 V 0.948392 2.792774 103 V 0.962358 2.762709 104 V 0.964049 2.503742 105 V 0.977223 2.597607 106 V 1.008643 2.595916 107 V 1.070069 2.655761 108 V 1.107316 2.604106 109 V 1.108402 2.749580 110 V 1.147202 2.600383 111 V 1.178598 2.470603 112 V 1.195584 2.769836 113 V 1.215935 2.252886 114 V 1.272006 2.385674 115 V 1.284792 2.421369 116 V 1.300879 2.671123 117 V 1.385273 2.960372 118 V 1.393040 2.854090 119 V 1.479628 2.625837 120 V 1.495971 2.645315 121 V 1.503248 2.698774 122 V 1.566464 2.836015 123 V 1.618787 2.806168 124 V 1.636165 2.820495 125 V 1.681342 2.894470 126 V 1.707063 3.007280 127 V 1.707862 2.953003 128 V 1.712531 3.023375 129 V 1.746573 3.099277 130 V 1.749884 3.004561 131 V 1.761733 3.038214 132 V 1.798944 3.075327 133 V 1.834617 3.160420 134 V 1.851492 3.053069 135 V 1.865302 3.147533 136 V 1.878027 3.566525 137 V 1.928308 3.416690 138 V 1.957435 3.268099 139 V 1.959292 3.421996 140 V 1.999322 3.447044 141 V 2.013071 3.952857 142 V 2.026601 3.614266 143 V 2.043206 3.410307 144 V 2.045762 3.629208 145 V 2.059921 3.704472 146 V 2.110503 3.472697 147 V 2.117961 3.452024 148 V 2.137188 3.626204 149 V 2.218588 3.817086 150 V 2.222344 3.630894 151 V 2.245368 3.718469 152 V 2.250940 3.954219 153 V 2.282063 3.635583 154 V 2.285166 3.656063 155 V 2.310644 3.676154 156 V 2.364173 3.797310 157 V 2.417373 3.754906 158 V 2.420580 3.906935 159 V 2.446787 3.920773 160 V 2.454273 3.866002 161 V 2.483783 3.936186 162 V 2.494379 3.967504 163 V 2.546862 4.033792 164 V 2.589886 4.107256 165 V 2.630359 4.334966 166 V 2.667283 4.166693 167 V 2.674615 4.225478 168 V 2.696778 4.184091 169 V 2.699858 4.172219 170 V 2.702998 4.205269 171 V 2.743157 4.380078 172 V 2.819706 4.336332 173 V 2.843540 4.520623 174 V 2.878589 4.677370 175 V 2.888331 4.567134 176 V 2.937282 4.677531 177 V 2.970389 4.504517 178 V 3.145816 5.105370 179 V 4.028667 10.807890 180 V 4.182260 10.211086 181 V 4.204133 10.679777 182 V 4.275298 10.184721 183 V 4.293749 10.399079 184 V 4.418462 10.691718 185 V 4.422060 10.511254 186 V 4.564749 10.565206 187 V 4.570099 10.684285 188 V 4.723816 11.154862 189 V 4.981174 11.893036 Total kinetic energy from orbitals= 4.960199753431D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 5.895 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8991 -0.0010 -0.0006 -0.0003 8.7632 9.6996 Low frequencies --- 82.0106 179.8687 221.6551 Diagonal vibrational polarizability: 11.8386937 3.6652619 7.4611291 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 82.0104 179.8641 221.6546 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1524 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 0.01 -0.04 2 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 3 6 0.00 -0.07 0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 4 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 0.01 0.04 5 6 0.06 0.12 0.03 0.07 0.00 -0.02 -0.03 0.07 0.02 6 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 0.03 0.07 -0.02 7 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 0.01 0.01 -0.08 8 1 -0.05 0.00 -0.25 0.02 0.00 0.09 0.01 -0.19 0.42 9 1 0.05 0.00 0.25 0.02 0.00 0.09 -0.01 -0.19 -0.42 10 1 0.12 0.04 0.13 0.03 0.00 -0.02 -0.01 0.01 0.08 11 1 0.10 0.17 0.07 0.10 0.00 -0.02 -0.04 0.09 0.04 12 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 0.04 0.09 -0.04 13 6 0.03 0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 -0.02 14 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 0.02 15 1 0.18 0.10 0.05 0.00 0.02 -0.04 0.03 -0.06 -0.03 16 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 -0.03 -0.06 0.03 17 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 -0.38 0.17 0.22 18 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 0.38 0.17 -0.22 19 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 -0.03 0.00 20 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 -0.03 -0.02 0.05 21 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 0.03 -0.02 -0.05 22 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 -0.07 0.00 4 5 6 A A A Frequencies -- 223.0793 340.8098 349.4032 Red. masses -- 4.2794 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9131 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 0.03 0.00 -0.07 2 6 -0.09 0.00 0.04 0.04 0.16 -0.04 -0.09 0.00 0.13 3 6 -0.09 0.00 0.04 -0.04 0.16 0.04 -0.09 0.00 0.13 4 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 0.03 0.00 -0.07 5 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 -0.12 0.00 -0.07 6 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 -0.12 0.00 -0.07 7 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 0.04 0.00 -0.08 8 1 -0.02 0.00 0.14 0.04 0.26 -0.12 0.05 0.00 0.35 9 1 -0.02 0.00 0.14 -0.04 0.26 0.12 0.05 0.00 0.35 10 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 0.04 0.00 -0.08 11 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 -0.37 0.00 -0.05 12 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 -0.37 0.00 -0.05 13 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 0.08 -0.01 -0.04 14 6 0.00 0.00 -0.06 0.06 -0.18 0.05 0.08 0.01 -0.04 15 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 0.12 0.00 -0.04 16 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 0.12 0.00 -0.04 17 1 -0.21 0.00 0.05 0.16 0.12 -0.06 -0.34 0.00 0.15 18 1 -0.21 0.00 0.05 -0.16 0.12 0.06 -0.34 0.00 0.15 19 6 0.01 0.00 0.04 0.00 0.12 0.00 0.08 0.00 0.02 20 8 -0.10 0.02 0.20 -0.21 0.04 0.10 0.07 0.00 0.01 21 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 0.07 0.00 0.01 22 1 -0.04 0.00 -0.18 0.00 0.32 0.00 0.08 0.00 0.02 23 1 0.25 0.00 0.06 0.00 0.02 0.00 0.07 0.00 0.02 7 8 9 A A A Frequencies -- 408.3574 482.8102 568.3991 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 2 6 -0.09 0.12 -0.01 0.19 0.01 0.07 0.04 -0.08 0.04 3 6 0.09 0.12 0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 4 6 0.13 0.05 -0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 5 6 0.26 0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 6 6 -0.26 0.03 0.05 -0.03 0.00 0.00 0.14 0.16 0.14 7 1 -0.01 0.05 0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 8 1 -0.15 0.06 -0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 9 1 0.15 0.06 0.06 0.18 0.02 0.08 0.10 -0.07 0.19 10 1 0.01 0.05 -0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 11 1 0.52 0.00 -0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 12 1 -0.52 0.00 0.09 -0.49 0.00 0.03 0.29 0.03 0.22 13 6 -0.08 -0.07 0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 14 6 0.08 -0.07 -0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 15 1 -0.15 -0.04 0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 16 1 0.15 -0.04 -0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 17 1 -0.05 0.12 -0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 18 1 0.05 0.12 0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 19 6 0.00 -0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 20 8 -0.05 -0.10 -0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 21 8 0.05 -0.10 0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 22 1 0.00 0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3401 652.8395 733.9166 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.30 0.00 0.15 -0.07 0.03 -0.01 -0.03 -0.01 2 6 0.12 0.04 0.07 0.17 -0.08 0.08 0.07 -0.01 0.03 3 6 0.12 -0.04 0.07 -0.17 -0.08 -0.08 0.07 0.01 0.03 4 6 -0.02 -0.30 0.00 -0.15 -0.07 -0.03 -0.01 0.03 -0.01 5 6 -0.04 -0.01 -0.23 0.16 0.10 -0.07 -0.13 0.00 0.03 6 6 -0.04 0.01 -0.23 -0.16 0.10 0.07 -0.13 0.00 0.03 7 1 -0.06 0.30 0.04 0.13 -0.06 -0.16 -0.01 -0.03 -0.01 8 1 0.09 -0.09 0.11 0.28 0.01 0.19 0.09 -0.06 0.11 9 1 0.09 0.09 0.11 -0.28 0.01 -0.19 0.09 0.06 0.11 10 1 -0.06 -0.30 0.04 -0.13 -0.06 0.16 -0.01 0.03 -0.01 11 1 0.23 0.22 -0.10 0.38 0.09 -0.10 0.66 -0.03 -0.05 12 1 0.23 -0.22 -0.10 -0.38 0.09 0.10 0.66 0.03 -0.05 13 6 -0.08 0.05 0.19 0.06 -0.09 0.06 0.04 0.01 -0.05 14 6 -0.08 -0.05 0.19 -0.06 -0.09 -0.06 0.04 -0.01 -0.05 15 1 -0.07 -0.17 0.10 0.00 -0.05 0.08 0.02 0.05 -0.03 16 1 -0.07 0.17 0.10 0.00 -0.05 -0.08 0.02 -0.05 -0.03 17 1 -0.04 -0.03 0.05 0.12 0.02 0.12 -0.03 0.01 0.05 18 1 -0.04 0.03 0.05 -0.12 0.02 -0.12 -0.03 -0.01 0.05 19 6 0.00 0.00 -0.01 0.00 0.08 0.00 -0.03 0.00 -0.03 20 8 0.01 -0.01 -0.03 0.04 0.07 0.03 0.00 0.06 0.01 21 8 0.01 0.01 -0.03 -0.04 0.07 -0.03 0.00 -0.06 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 0.04 0.00 -0.06 0.00 -0.03 13 14 15 A A A Frequencies -- 744.3317 791.6770 812.5845 Red. masses -- 7.1264 2.1582 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8495 4.4204 6.3662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.02 -0.05 0.10 0.05 0.06 0.04 -0.03 2 6 -0.06 0.00 -0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 3 6 -0.06 0.00 -0.02 -0.02 -0.02 0.07 -0.17 -0.05 -0.05 4 6 -0.02 -0.05 0.02 -0.05 -0.10 0.05 -0.06 0.04 0.03 5 6 0.08 0.00 0.01 -0.02 0.00 0.01 0.05 -0.04 0.08 6 6 0.08 0.00 0.01 -0.02 0.00 0.01 -0.05 -0.04 -0.08 7 1 -0.13 0.05 0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 8 1 -0.08 0.02 -0.07 -0.19 0.20 -0.32 0.29 0.05 0.18 9 1 -0.08 -0.02 -0.07 -0.19 -0.20 -0.32 -0.29 0.05 -0.18 10 1 -0.13 -0.05 0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 11 1 -0.36 0.03 0.06 0.02 0.07 0.05 0.18 0.04 0.13 12 1 -0.36 -0.03 0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 13 6 0.08 0.14 0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 14 6 0.08 -0.14 0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 15 1 0.00 0.01 -0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 16 1 0.00 -0.01 -0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 17 1 -0.01 -0.01 -0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 18 1 -0.01 0.01 -0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 19 6 -0.15 0.00 -0.13 0.04 0.00 0.03 0.00 -0.03 0.00 20 8 0.05 0.40 0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 21 8 0.05 -0.40 0.03 0.02 0.03 0.02 0.18 -0.14 0.04 22 1 -0.12 0.00 0.04 0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 -0.18 0.09 0.00 0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7066 859.3929 865.8227 Red. masses -- 2.1908 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1445 9.1983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.12 -0.02 0.06 0.15 0.01 0.11 0.03 0.00 2 6 0.02 -0.09 0.11 -0.03 -0.05 -0.01 -0.10 0.13 0.00 3 6 0.02 0.09 0.11 0.03 -0.05 0.01 -0.10 -0.13 0.00 4 6 -0.03 0.12 -0.02 -0.06 0.15 -0.01 0.11 -0.03 0.00 5 6 0.00 0.01 -0.10 0.02 -0.04 -0.13 -0.04 0.00 0.00 6 6 0.00 -0.01 -0.10 -0.02 -0.04 0.13 -0.04 0.00 0.00 7 1 -0.08 -0.12 -0.11 0.06 0.15 0.00 0.45 0.03 -0.01 8 1 -0.04 0.24 -0.23 -0.09 -0.12 -0.06 -0.11 0.34 -0.17 9 1 -0.04 -0.24 -0.23 0.09 -0.12 0.06 -0.11 -0.34 -0.17 10 1 -0.08 0.12 -0.11 -0.06 0.15 0.00 0.45 -0.03 -0.01 11 1 -0.04 -0.02 -0.12 0.12 -0.30 -0.32 0.19 0.03 0.01 12 1 -0.04 0.02 -0.12 -0.12 -0.30 0.32 0.19 -0.03 0.01 13 6 0.00 -0.06 0.07 0.06 -0.01 -0.16 0.02 -0.08 0.03 14 6 0.00 0.06 0.07 -0.06 -0.01 0.16 0.02 0.08 0.03 15 1 -0.05 -0.13 0.05 0.15 -0.23 -0.26 -0.02 -0.17 0.00 16 1 -0.05 0.13 0.05 -0.15 -0.23 0.26 -0.02 0.17 0.00 17 1 0.37 -0.35 -0.02 -0.08 -0.14 -0.05 0.08 -0.06 -0.09 18 1 0.37 0.35 -0.02 0.08 -0.14 0.05 0.08 0.06 -0.09 19 6 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.02 20 8 0.00 0.03 -0.01 -0.02 0.01 0.02 -0.02 0.02 0.00 21 8 0.00 -0.03 -0.01 0.02 0.01 -0.02 -0.02 -0.02 0.00 22 1 0.00 0.00 0.02 0.00 -0.03 0.00 -0.02 0.00 0.00 23 1 -0.05 0.00 -0.01 0.00 0.01 0.00 -0.06 0.00 -0.02 19 20 21 A A A Frequencies -- 916.2199 959.8032 971.3717 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2339 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.03 -0.02 0.11 -0.13 0.02 0.00 0.01 2 6 0.04 0.02 0.12 0.01 -0.07 0.02 -0.02 0.00 0.00 3 6 -0.04 0.02 -0.12 0.01 0.07 0.02 0.02 0.00 0.00 4 6 0.10 -0.06 -0.03 -0.02 -0.11 -0.13 -0.02 0.00 -0.01 5 6 -0.01 0.02 0.01 0.01 -0.04 0.15 -0.11 0.00 0.03 6 6 0.01 0.02 -0.01 0.01 0.04 0.15 0.11 0.00 -0.03 7 1 -0.26 -0.06 0.03 -0.10 0.12 -0.41 0.06 0.00 0.04 8 1 -0.09 0.10 -0.15 0.00 0.00 -0.06 -0.06 -0.02 -0.05 9 1 0.09 0.10 0.15 0.00 0.00 -0.06 0.06 -0.02 0.05 10 1 0.26 -0.06 -0.03 -0.10 -0.12 -0.41 -0.06 0.00 -0.04 11 1 0.08 0.08 0.05 0.00 -0.04 0.17 0.69 0.04 0.00 12 1 -0.08 0.08 -0.05 0.00 0.04 0.17 -0.69 0.04 0.00 13 6 0.00 0.00 -0.13 0.02 -0.05 0.02 0.00 0.00 0.01 14 6 0.00 0.00 0.13 0.02 0.05 0.02 0.00 0.00 -0.01 15 1 0.00 -0.17 -0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 16 1 0.00 -0.17 0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 17 1 0.42 0.12 0.13 -0.06 -0.30 -0.07 0.03 -0.02 -0.01 18 1 -0.42 0.12 -0.13 -0.06 0.30 -0.07 -0.03 -0.02 0.01 19 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 20 8 0.02 0.06 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 21 8 -0.02 0.06 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 22 1 0.00 -0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5412 999.6185 1003.2429 Red. masses -- 3.1319 4.9523 2.1892 Frc consts -- 1.8362 2.9156 1.2982 IR Inten -- 52.1176 9.9738 3.6465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.02 0.07 -0.01 0.02 0.09 0.08 0.08 2 6 0.00 -0.01 0.08 -0.07 -0.07 -0.02 -0.04 -0.05 0.05 3 6 0.00 -0.01 -0.08 -0.07 0.07 -0.02 0.04 -0.05 -0.05 4 6 0.05 0.05 -0.02 0.07 0.01 0.02 -0.09 0.08 -0.08 5 6 0.02 -0.02 0.06 -0.01 0.01 -0.02 0.06 -0.01 0.13 6 6 -0.02 -0.02 -0.06 -0.01 -0.01 -0.02 -0.06 -0.01 -0.13 7 1 -0.17 0.05 0.12 -0.17 0.00 0.14 0.32 0.07 0.27 8 1 -0.14 -0.01 -0.14 0.01 0.11 -0.01 -0.22 -0.14 -0.17 9 1 0.14 -0.01 0.14 0.01 -0.11 -0.01 0.22 -0.14 0.17 10 1 0.17 0.05 -0.12 -0.17 0.00 0.14 -0.32 0.07 -0.27 11 1 -0.08 0.05 0.11 0.07 0.04 0.00 -0.10 0.17 0.26 12 1 0.08 0.05 -0.11 0.07 -0.04 0.00 0.10 0.17 -0.26 13 6 0.11 -0.05 0.00 0.22 0.13 0.11 -0.02 -0.02 0.01 14 6 -0.11 -0.05 0.00 0.22 -0.13 0.11 0.02 -0.02 -0.01 15 1 0.39 -0.01 0.00 0.27 0.19 0.13 -0.13 -0.05 0.01 16 1 -0.39 -0.01 0.00 0.27 -0.19 0.13 0.13 -0.05 -0.01 17 1 0.25 0.02 0.08 -0.07 -0.16 -0.05 0.12 -0.14 0.01 18 1 -0.25 0.02 -0.08 -0.07 0.16 -0.05 -0.12 -0.14 -0.01 19 6 0.00 0.29 0.00 -0.26 0.00 -0.20 0.00 -0.07 0.00 20 8 0.05 -0.11 0.04 -0.05 -0.15 0.01 -0.02 0.04 -0.01 21 8 -0.05 -0.11 -0.04 -0.05 0.15 0.01 0.02 0.04 0.01 22 1 0.00 0.37 0.00 -0.28 0.00 -0.25 0.00 -0.11 0.00 23 1 0.00 0.16 0.00 -0.18 0.00 -0.19 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 1035.0225 1050.6227 1055.8834 Red. masses -- 3.8594 2.7359 2.4469 Frc consts -- 2.4360 1.7793 1.6073 IR Inten -- 0.7100 7.1391 8.9896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 -0.04 -0.05 -0.12 2 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 0.04 0.15 0.03 3 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 0.04 -0.15 0.03 4 6 0.10 0.21 0.05 0.16 0.00 -0.02 -0.04 0.05 -0.12 5 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 0.01 -0.01 0.05 6 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 0.01 0.01 0.05 7 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 -0.15 -0.04 -0.12 8 1 0.25 0.01 0.15 0.06 0.07 -0.01 0.21 0.45 0.08 9 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 0.21 -0.45 0.08 10 1 0.26 0.22 0.16 0.14 0.00 -0.06 -0.15 0.04 -0.12 11 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 -0.04 -0.26 -0.10 12 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 -0.04 0.26 -0.10 13 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 -0.06 0.11 0.05 14 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 -0.06 -0.11 0.05 15 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 0.01 0.22 0.09 16 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 0.01 -0.22 0.09 17 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 0.06 0.05 -0.02 18 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 0.06 -0.05 -0.02 19 6 0.00 -0.02 0.00 0.05 0.00 0.06 -0.01 0.00 0.00 20 8 0.04 0.04 0.01 0.02 0.02 0.00 0.02 -0.02 0.00 21 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 0.02 0.02 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 -0.05 23 1 0.00 -0.08 0.00 0.13 0.00 0.07 0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.6962 1114.8394 1140.4475 Red. masses -- 6.9745 1.7386 2.7904 Frc consts -- 5.0511 1.2732 2.1383 IR Inten -- 18.0136 0.1838 165.7661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.01 0.03 0.01 -0.11 0.03 0.00 0.00 2 6 -0.01 0.02 0.00 -0.05 0.00 0.11 -0.01 0.00 -0.01 3 6 0.01 0.02 0.00 0.05 0.00 -0.11 -0.01 0.00 -0.01 4 6 0.06 0.02 0.01 -0.03 0.01 0.11 0.03 0.00 0.00 5 6 -0.03 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.00 0.00 6 6 0.03 0.00 -0.03 -0.01 -0.03 0.01 -0.01 0.00 0.00 7 1 -0.25 0.02 0.03 0.17 0.02 -0.44 -0.23 0.00 0.19 8 1 -0.04 -0.04 -0.01 -0.17 0.13 -0.18 0.07 0.14 0.03 9 1 0.04 -0.04 0.01 0.17 0.13 0.18 0.07 -0.14 0.03 10 1 0.25 0.02 -0.03 -0.17 0.02 0.44 -0.23 0.00 0.19 11 1 0.02 -0.07 -0.02 -0.01 -0.18 -0.11 0.02 -0.03 -0.02 12 1 -0.02 -0.07 0.02 0.01 -0.18 0.11 0.02 0.03 -0.02 13 6 0.37 -0.03 0.19 -0.02 0.03 0.05 0.10 0.05 0.03 14 6 -0.37 -0.03 -0.19 0.02 0.03 -0.05 0.10 -0.05 0.03 15 1 0.23 -0.23 0.11 -0.01 0.16 0.09 0.00 -0.22 -0.08 16 1 -0.23 -0.23 -0.11 0.01 0.16 -0.09 0.00 0.22 -0.08 17 1 0.00 0.05 0.01 0.26 -0.10 0.05 -0.03 -0.02 -0.02 18 1 0.00 0.05 -0.01 -0.26 -0.10 -0.05 -0.03 0.02 -0.02 19 6 0.00 -0.22 0.00 0.00 -0.02 0.00 0.08 0.00 0.24 20 8 -0.18 0.08 -0.11 0.00 0.00 -0.02 -0.11 0.05 -0.11 21 8 0.18 0.08 0.11 0.00 0.00 0.02 -0.11 -0.05 -0.11 22 1 0.00 0.12 0.00 0.00 0.07 0.00 -0.09 0.00 -0.34 23 1 0.00 0.30 0.00 0.00 -0.05 0.00 0.56 0.00 0.27 31 32 33 A A A Frequencies -- 1152.8564 1175.9752 1195.8842 Red. masses -- 1.0374 1.3439 1.7399 Frc consts -- 0.8123 1.0950 1.4660 IR Inten -- 1.5709 14.4132 112.9350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 2 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 3 6 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 4 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 5 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 6 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 7 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 8 1 0.06 0.09 0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 9 1 0.06 -0.09 0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 10 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 11 1 0.02 0.49 0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 12 1 0.02 -0.49 0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 13 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 14 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 15 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 16 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 17 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 18 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 19 6 0.00 0.00 0.02 0.12 0.00 -0.06 0.13 0.00 0.00 20 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 -0.09 0.01 -0.03 21 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 -0.09 -0.01 -0.03 22 1 -0.02 0.00 -0.04 0.27 0.00 0.45 0.22 0.00 0.32 23 1 0.05 0.00 0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 34 35 36 A A A Frequencies -- 1212.2292 1223.0175 1262.4155 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6956 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 -0.01 2 6 -0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 0.01 0.04 3 6 -0.05 0.03 0.01 0.00 0.00 0.00 0.06 0.01 -0.04 4 6 0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 0.01 5 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 7 1 -0.21 0.04 -0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 8 1 -0.10 -0.06 -0.05 0.00 0.01 0.00 0.09 0.38 0.01 9 1 -0.10 0.06 -0.05 0.00 0.01 0.00 -0.09 0.38 -0.01 10 1 -0.21 -0.04 -0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 11 1 0.04 -0.22 -0.13 0.00 -0.01 0.00 0.00 0.03 0.01 12 1 0.04 0.22 -0.13 0.00 -0.01 0.00 0.00 0.03 -0.01 13 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 14 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 15 1 -0.02 -0.02 -0.01 -0.01 0.09 0.03 -0.10 -0.17 -0.03 16 1 -0.02 0.02 -0.01 0.01 0.09 -0.03 0.10 -0.17 0.03 17 1 0.30 0.40 0.15 0.00 -0.01 0.00 -0.06 -0.30 -0.08 18 1 0.30 -0.40 0.15 0.00 -0.01 0.00 0.06 -0.30 0.08 19 6 0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 20 8 -0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 0.01 21 8 -0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 -0.01 22 1 0.03 0.00 0.04 0.00 -0.71 0.00 0.00 -0.02 0.00 23 1 -0.03 0.00 -0.01 0.00 0.68 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1271.8328 1284.1741 1326.5227 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.10 0.09 0.01 0.02 0.00 0.01 0.04 2 6 -0.01 0.01 0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 3 6 -0.01 -0.01 0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 4 6 0.03 0.05 -0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 5 6 -0.01 0.04 0.02 0.01 -0.01 0.02 0.00 0.00 0.02 6 6 -0.01 -0.04 0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 7 1 0.14 -0.06 0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 8 1 -0.27 -0.32 -0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 9 1 -0.27 0.32 -0.14 0.11 -0.19 0.02 0.01 0.01 0.01 10 1 0.14 0.06 0.22 0.38 0.02 0.26 0.20 0.02 0.13 11 1 0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 12 1 0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 13 6 -0.04 0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 14 6 -0.04 -0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 15 1 0.19 -0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 16 1 0.19 0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 17 1 0.15 0.10 0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 18 1 0.15 -0.10 0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 19 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 21 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 22 1 0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2446 1357.9277 1359.2485 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.03 0.02 0.00 0.04 -0.01 -0.10 2 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 3 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 4 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 -0.04 -0.01 0.10 5 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 6 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 0.02 7 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 8 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.33 -0.11 9 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.33 0.11 10 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 11 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 12 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 0.10 13 6 0.01 0.03 0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 14 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 15 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 0.24 0.09 0.05 16 1 0.10 -0.16 0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 17 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.01 0.00 0.00 18 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 21 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 22 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 43 44 45 A A A Frequencies -- 1369.1223 1377.1701 1416.8260 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1175 1.6946 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 2 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 3 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 4 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 5 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 6 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 7 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 8 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 9 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 10 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 11 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 12 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 13 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 14 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 15 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 16 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 17 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 18 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 21 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 22 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9326 1457.1111 1517.7670 Red. masses -- 1.6319 1.2829 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5458 10.9667 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.09 0.01 0.00 0.01 -0.01 0.01 -0.01 2 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 3 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 4 6 -0.01 -0.04 -0.09 -0.01 0.00 -0.01 0.01 0.01 0.01 5 6 0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 -0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 -0.04 -0.23 -0.04 0.00 0.01 0.01 0.01 0.01 8 1 -0.01 -0.07 0.04 0.02 0.00 0.03 0.13 -0.24 0.41 9 1 0.01 -0.07 -0.04 -0.02 0.00 -0.03 -0.13 -0.24 -0.41 10 1 0.00 -0.04 0.23 0.04 0.00 -0.01 -0.01 0.01 -0.01 11 1 -0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 12 1 0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 13 6 -0.04 0.04 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 14 6 0.04 0.04 -0.01 0.05 -0.02 0.01 -0.01 0.00 0.00 15 1 0.35 -0.18 -0.10 0.21 0.08 0.01 -0.04 0.01 0.01 16 1 -0.35 -0.18 0.10 -0.21 0.08 -0.01 0.04 0.01 -0.01 17 1 -0.08 -0.19 -0.07 0.01 -0.02 -0.01 0.42 -0.24 -0.13 18 1 0.08 -0.19 0.07 -0.01 -0.02 0.01 -0.42 -0.24 0.13 19 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 20 8 -0.01 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 21 8 0.01 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 22 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 23 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1536.8570 1580.6860 1693.7286 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6230 IR Inten -- 3.5014 4.5879 1.2298 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 0.06 0.00 2 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 3 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.45 0.05 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.45 0.05 7 1 -0.02 0.01 0.01 0.00 0.00 -0.01 -0.02 0.07 -0.28 8 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 9 1 0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 10 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 -0.02 -0.07 -0.28 11 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 12 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 15 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 -0.05 0.02 0.01 16 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 -0.05 -0.02 0.01 17 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 -0.01 18 1 0.42 0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 -0.01 19 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 -0.01 0.00 -0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 -0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0851 3042.4313 3046.0046 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7855 1.1443 32.8114 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 -0.01 0.00 2 6 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.01 0.02 -0.03 3 6 0.00 0.00 0.00 0.01 0.02 0.03 0.01 0.02 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 8 1 0.00 0.00 0.00 0.13 -0.06 -0.10 0.14 -0.06 -0.10 9 1 0.00 0.00 0.00 -0.13 -0.06 0.10 -0.14 -0.06 0.10 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 0.02 -0.04 14 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.02 0.04 15 1 0.00 -0.01 0.04 -0.04 0.18 -0.44 0.03 -0.19 0.47 16 1 0.00 0.01 0.04 0.04 0.18 0.44 -0.03 -0.19 -0.47 17 1 0.00 0.00 0.00 0.02 -0.17 0.46 0.02 -0.15 0.42 18 1 0.00 0.00 0.00 -0.02 -0.17 -0.46 -0.02 -0.15 -0.42 19 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9069 3061.7901 3075.8313 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0168 102.5476 88.4870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.03 0.01 -0.02 0.02 0.00 0.00 0.00 3 6 0.02 0.02 0.03 0.01 0.02 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 8 1 -0.18 0.07 0.12 -0.15 0.06 0.10 -0.02 0.01 0.01 9 1 -0.18 -0.07 0.12 -0.15 -0.06 0.10 -0.02 -0.01 0.01 10 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 -0.03 0.00 -0.02 0.04 0.00 0.00 0.01 14 6 0.00 -0.01 -0.03 0.00 0.02 0.04 0.00 0.00 0.01 15 1 0.03 -0.16 0.37 -0.04 0.21 -0.50 -0.01 0.05 -0.12 16 1 0.03 0.16 0.37 -0.04 -0.21 -0.50 -0.01 -0.05 -0.12 17 1 -0.02 0.18 -0.49 -0.01 0.12 -0.33 0.00 0.01 -0.02 18 1 -0.02 -0.18 -0.49 -0.01 -0.12 -0.33 0.00 -0.01 -0.02 19 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.08 0.00 0.05 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.06 0.00 -0.02 -0.16 0.00 0.04 0.89 0.00 -0.25 23 1 0.00 0.00 -0.05 -0.01 0.00 0.10 0.02 0.00 -0.31 58 59 60 A A A Frequencies -- 3093.4929 3098.4091 3100.0044 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4461 68.3999 10.5898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 2 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 3 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 4 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.30 0.01 0.01 0.63 0.02 0.01 0.68 0.02 8 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 0.03 -0.01 -0.02 9 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 0.03 0.01 -0.02 10 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 0.01 -0.68 0.02 11 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 12 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 16 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 17 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 -0.01 0.04 -0.12 18 1 0.02 0.08 0.22 0.00 -0.02 -0.05 -0.01 -0.04 -0.12 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 3113.2507 3185.5512 3207.6974 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5160 7.6406 26.1226 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 0.00 0.00 0.00 2 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 6 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 7 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 8 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 11 1 0.00 -0.01 0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 12 1 0.00 0.01 0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378451552.737191703.80720 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50109 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.93 1139.05 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.59 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.16 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.52 4396.76 4405.23 4425.43 4450.84 4457.91 4460.21 4479.27 4583.29 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150370D-76 -76.822838 -176.891122 Total V=0 0.147908D+16 15.169993 34.930199 Vib (Bot) 0.372527D-90 -90.428842 -208.220104 Vib (Bot) 1 0.251040D+01 0.399742 0.920441 Vib (Bot) 2 0.111673D+01 0.047949 0.110408 Vib (Bot) 3 0.891775D+00 -0.049744 -0.114541 Vib (Bot) 4 0.885546D+00 -0.052789 -0.121551 Vib (Bot) 5 0.544556D+00 -0.263958 -0.607785 Vib (Bot) 6 0.528246D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362725 -0.835206 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566713 -1.304906 Vib (V=0) 0.366428D+02 1.563989 3.601217 Vib (V=0) 1 0.305971D+01 0.485680 1.118319 Vib (V=0) 2 0.172356D+01 0.236426 0.544391 Vib (V=0) 3 0.152238D+01 0.182523 0.420276 Vib (V=0) 4 0.151695D+01 0.180972 0.416703 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002368 -0.000023944 -0.000057535 2 6 0.000011492 -0.000031303 0.000010947 3 6 0.000011491 0.000031291 0.000010964 4 6 -0.000002401 0.000023974 -0.000057471 5 6 -0.000000957 -0.000042649 0.000020849 6 6 -0.000000981 0.000042658 0.000020903 7 1 -0.000002308 0.000014774 0.000005225 8 1 -0.000009533 0.000003084 -0.000003372 9 1 -0.000009534 -0.000003087 -0.000003378 10 1 -0.000002296 -0.000014784 0.000005207 11 1 -0.000001166 0.000010626 0.000005280 12 1 -0.000001162 -0.000010643 0.000005276 13 6 0.000054579 0.000080694 -0.000014211 14 6 0.000054601 -0.000080645 -0.000014248 15 1 0.000007986 0.000006609 0.000004885 16 1 0.000007994 -0.000006600 0.000004890 17 1 -0.000003085 0.000002543 0.000004392 18 1 -0.000003088 -0.000002546 0.000004390 19 6 0.000005595 0.000000061 -0.000061245 20 8 -0.000044611 0.000011964 0.000043267 21 8 -0.000044636 -0.000012062 0.000043202 22 1 -0.000015292 -0.000000005 0.000024419 23 1 -0.000010320 -0.000000012 -0.000002634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080694 RMS 0.000026432 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065229 RMS 0.000011350 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014875 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R2 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R3 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R4 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R5 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R6 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R7 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R8 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R9 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R10 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R11 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R12 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R13 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R14 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R15 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R16 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R17 2.93626 -0.00007 0.00000 -0.00039 -0.00039 2.93587 R18 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R19 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R20 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R21 2.69281 0.00006 0.00000 0.00020 0.00020 2.69301 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 A1 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A2 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A3 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A4 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A5 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A6 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A7 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A8 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A9 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A10 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A11 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A12 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A13 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A14 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A15 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A16 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A17 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A18 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A19 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A20 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A21 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A22 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A23 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A24 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A25 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A26 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A27 2.16504 0.00001 0.00000 0.00009 0.00009 2.16512 A28 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A29 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A30 2.16504 0.00001 0.00000 0.00009 0.00009 2.16512 A31 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A32 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A33 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A34 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A35 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A36 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A43 1.88556 -0.00001 0.00000 0.00008 0.00008 1.88564 A44 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A45 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A48 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A49 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A50 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 D1 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D2 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D3 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D4 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D5 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D6 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D7 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D8 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D9 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04203 D10 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D11 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D12 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D13 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D14 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D15 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D16 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D17 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D18 -3.12585 0.00000 0.00000 0.00001 0.00001 -3.12585 D19 0.94626 0.00000 0.00000 0.00003 0.00003 0.94628 D20 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D21 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D22 3.10406 0.00000 0.00000 -0.00008 -0.00008 3.10397 D23 -1.03109 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D24 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D27 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D28 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D31 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D32 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D35 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D36 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D37 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D38 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D39 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D40 3.07827 0.00000 0.00000 0.00000 0.00000 3.07828 D41 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D42 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D43 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D44 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D45 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D46 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D47 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D48 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D49 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D50 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D51 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D52 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D53 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D54 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D55 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D56 1.03109 0.00000 0.00000 0.00008 0.00008 1.03116 D57 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D60 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D64 -2.13730 0.00000 0.00000 0.00006 0.00006 -2.13724 D65 -2.12050 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02538 0.00000 0.00000 0.00005 0.00005 2.02542 D68 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D69 -2.02538 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.86416 0.00001 0.00000 0.00046 0.00046 1.86462 D72 -0.22450 0.00000 0.00000 0.00040 0.00040 -0.22410 D73 -2.30601 0.00001 0.00000 0.00039 0.00039 -2.30562 D74 -1.86417 -0.00001 0.00000 -0.00046 -0.00046 -1.86462 D75 0.22450 0.00000 0.00000 -0.00039 -0.00039 0.22410 D76 2.30601 -0.00001 0.00000 -0.00038 -0.00038 2.30562 D77 0.37484 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D78 2.43387 0.00001 0.00000 -0.00036 -0.00036 2.43351 D79 -1.73777 0.00000 0.00000 -0.00062 -0.00062 -1.73839 D80 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D81 -2.43387 -0.00001 0.00000 0.00036 0.00036 -2.43351 D82 1.73777 0.00000 0.00000 0.00062 0.00062 1.73839 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001265 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-5.875803D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.511 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,3) 1.556 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0974 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,5) 1.511 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0939 -DE/DX = 0.0 ! ! R13 R(4,14) 1.5493 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3387 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0867 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0867 -DE/DX = 0.0 ! ! R17 R(13,14) 1.5538 -DE/DX = -0.0001 ! ! R18 R(13,15) 1.0971 -DE/DX = 0.0 ! ! R19 R(13,20) 1.425 -DE/DX = 0.0001 ! ! R20 R(14,16) 1.0971 -DE/DX = 0.0 ! ! R21 R(14,21) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,20) 1.4135 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.2598 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.0691 -DE/DX = 0.0 ! ! A3 A(2,1,13) 106.0767 -DE/DX = 0.0 ! ! A4 A(6,1,7) 112.5824 -DE/DX = 0.0 ! ! A5 A(6,1,13) 108.8345 -DE/DX = 0.0 ! ! A6 A(7,1,13) 109.7826 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.3727 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.2239 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.5385 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.98 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.8462 -DE/DX = 0.0 ! ! A12 A(8,2,17) 106.8328 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.3727 -DE/DX = 0.0 ! ! A14 A(2,3,9) 110.98 -DE/DX = 0.0 ! ! A15 A(2,3,18) 110.8462 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.2239 -DE/DX = 0.0 ! ! A17 A(4,3,18) 109.5385 -DE/DX = 0.0 ! ! A18 A(9,3,18) 106.8328 -DE/DX = 0.0 ! ! A19 A(3,4,5) 108.2598 -DE/DX = 0.0 ! ! A20 A(3,4,10) 111.0691 -DE/DX = 0.0 ! ! A21 A(3,4,14) 106.0767 -DE/DX = 0.0 ! ! A22 A(5,4,10) 112.5824 -DE/DX = 0.0 ! ! A23 A(5,4,14) 108.8344 -DE/DX = 0.0 ! ! A24 A(10,4,14) 109.7826 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.4404 -DE/DX = 0.0 ! ! A26 A(4,5,11) 121.5122 -DE/DX = 0.0 ! ! A27 A(6,5,11) 124.0474 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.4404 -DE/DX = 0.0 ! ! A29 A(1,6,12) 121.5122 -DE/DX = 0.0 ! ! A30 A(5,6,12) 124.0474 -DE/DX = 0.0 ! ! A31 A(1,13,14) 109.5189 -DE/DX = 0.0 ! ! A32 A(1,13,15) 109.3555 -DE/DX = 0.0 ! ! A33 A(1,13,20) 113.7505 -DE/DX = 0.0 ! ! A34 A(14,13,15) 111.9964 -DE/DX = 0.0 ! ! A35 A(14,13,20) 104.9215 -DE/DX = 0.0 ! ! A36 A(15,13,20) 107.2745 -DE/DX = 0.0 ! ! A37 A(4,14,13) 109.5189 -DE/DX = 0.0 ! ! A38 A(4,14,16) 109.3555 -DE/DX = 0.0 ! ! A39 A(4,14,21) 113.7505 -DE/DX = 0.0 ! ! A40 A(13,14,16) 111.9964 -DE/DX = 0.0 ! ! A41 A(13,14,21) 104.9215 -DE/DX = 0.0 ! ! A42 A(16,14,21) 107.2745 -DE/DX = 0.0 ! ! A43 A(20,19,21) 108.0349 -DE/DX = 0.0 ! ! A44 A(20,19,22) 108.8077 -DE/DX = 0.0 ! ! A45 A(20,19,23) 110.5274 -DE/DX = 0.0 ! ! A46 A(21,19,22) 108.8078 -DE/DX = 0.0 ! ! A47 A(21,19,23) 110.5274 -DE/DX = 0.0 ! ! A48 A(22,19,23) 110.0783 -DE/DX = 0.0 ! ! A49 A(13,20,19) 108.7576 -DE/DX = 0.0 ! ! A50 A(14,21,19) 108.7576 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.7007 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 66.9376 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -176.3722 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -178.7879 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -57.1495 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 59.5407 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 61.9709 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) -176.3908 -DE/DX = 0.0 ! ! D9 D(13,1,2,17) -59.7006 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 57.749 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -122.2997 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -179.0751 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 0.8762 -DE/DX = 0.0 ! ! D14 D(13,1,6,5) -57.1265 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) 122.8248 -DE/DX = 0.0 ! ! D16 D(2,1,13,14) -62.0681 -DE/DX = 0.0 ! ! D17 D(2,1,13,15) 61.0055 -DE/DX = 0.0 ! ! D18 D(2,1,13,20) -179.0981 -DE/DX = 0.0 ! ! D19 D(6,1,13,14) 54.2165 -DE/DX = 0.0 ! ! D20 D(6,1,13,15) 177.2901 -DE/DX = 0.0 ! ! D21 D(6,1,13,20) -62.8136 -DE/DX = 0.0 ! ! D22 D(7,1,13,14) 177.8494 -DE/DX = 0.0 ! ! D23 D(7,1,13,15) -59.077 -DE/DX = 0.0 ! ! D24 D(7,1,13,20) 60.8194 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 120.5731 -DE/DX = 0.0 ! ! D27 D(1,2,3,18) -120.8796 -DE/DX = 0.0 ! ! D28 D(8,2,3,4) -120.5731 -DE/DX = 0.0 ! ! D29 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D30 D(8,2,3,18) 118.5473 -DE/DX = 0.0 ! ! D31 D(17,2,3,4) 120.8797 -DE/DX = 0.0 ! ! D32 D(17,2,3,9) -118.5472 -DE/DX = 0.0 ! ! D33 D(17,2,3,18) 0.0 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 54.7007 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) 178.7878 -DE/DX = 0.0 ! ! D36 D(2,3,4,14) -61.9709 -DE/DX = 0.0 ! ! D37 D(9,3,4,5) -66.9376 -DE/DX = 0.0 ! ! D38 D(9,3,4,10) 57.1495 -DE/DX = 0.0 ! ! D39 D(9,3,4,14) 176.3908 -DE/DX = 0.0 ! ! D40 D(18,3,4,5) 176.3722 -DE/DX = 0.0 ! ! D41 D(18,3,4,10) -59.5407 -DE/DX = 0.0 ! ! D42 D(18,3,4,14) 59.7006 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -57.749 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) 122.2997 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) 179.0751 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) -0.8762 -DE/DX = 0.0 ! ! D47 D(14,4,5,6) 57.1265 -DE/DX = 0.0 ! ! D48 D(14,4,5,11) -122.8248 -DE/DX = 0.0 ! ! D49 D(3,4,14,13) 62.068 -DE/DX = 0.0 ! ! D50 D(3,4,14,16) -61.0056 -DE/DX = 0.0 ! ! D51 D(3,4,14,21) 179.098 -DE/DX = 0.0 ! ! D52 D(5,4,14,13) -54.2166 -DE/DX = 0.0 ! ! D53 D(5,4,14,16) -177.2902 -DE/DX = 0.0 ! ! D54 D(5,4,14,21) 62.8134 -DE/DX = 0.0 ! ! D55 D(10,4,14,13) -177.8495 -DE/DX = 0.0 ! ! D56 D(10,4,14,16) 59.0769 -DE/DX = 0.0 ! ! D57 D(10,4,14,21) -60.8195 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D59 D(4,5,6,12) -179.9499 -DE/DX = 0.0 ! ! D60 D(11,5,6,1) 179.9499 -DE/DX = 0.0 ! ! D61 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! ! D62 D(1,13,14,4) 0.0001 -DE/DX = 0.0 ! ! D63 D(1,13,14,16) 121.496 -DE/DX = 0.0 ! ! D64 D(1,13,14,21) -122.4584 -DE/DX = 0.0 ! ! D65 D(15,13,14,4) -121.4959 -DE/DX = 0.0 ! ! D66 D(15,13,14,16) 0.0001 -DE/DX = 0.0 ! ! D67 D(15,13,14,21) 116.0457 -DE/DX = 0.0 ! ! D68 D(20,13,14,4) 122.4586 -DE/DX = 0.0 ! ! D69 D(20,13,14,16) -116.0454 -DE/DX = 0.0 ! ! D70 D(20,13,14,21) 0.0001 -DE/DX = 0.0 ! ! D71 D(1,13,20,19) 106.8087 -DE/DX = 0.0 ! ! D72 D(14,13,20,19) -12.863 -DE/DX = 0.0 ! ! D73 D(15,13,20,19) -132.1247 -DE/DX = 0.0 ! ! D74 D(4,14,21,19) -106.8088 -DE/DX = 0.0 ! ! D75 D(13,14,21,19) 12.8628 -DE/DX = 0.0 ! ! D76 D(16,14,21,19) 132.1245 -DE/DX = 0.0 ! ! D77 D(21,19,20,13) 21.4768 -DE/DX = 0.0 ! ! D78 D(22,19,20,13) 139.4505 -DE/DX = 0.0 ! ! D79 D(23,19,20,13) -99.5667 -DE/DX = 0.0 ! ! D80 D(20,19,21,14) -21.4767 -DE/DX = 0.0 ! ! D81 D(22,19,21,14) -139.4504 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 10 minutes 17.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 18:59:12 2018.