Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4328. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Nov-2017 ****************************************** %chk=H:\Comp_Labs_Y3\Exercises\exoproductfinal.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 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=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.01858 0.2322 0. C -3.01827 -2.37249 0.00153 C -2.91918 -0.2972 1.45413 H -2.00049 0.09788 1.92369 H -3.76592 0.09027 2.04641 C -2.91908 -1.84135 1.45505 H -2.00046 -2.23575 1.9253 H -3.7658 -2.22825 2.04775 H -3.04393 -3.47931 -0.00891 H -3.04425 1.33897 -0.0117 C -1.80779 -1.84932 -0.81989 H -1.76972 -2.30209 -1.82917 C -1.80787 -0.2918 -0.82076 H -1.76947 0.15978 -1.83047 C -4.24689 -0.39964 -0.62901 H -5.02738 0.2374 -1.01294 C -4.24665 -1.74164 -0.62836 H -5.02666 -2.37931 -1.01229 O -0.54985 -2.22783 -0.22082 O -0.55042 0.08764 -0.2212 C 0.06916 -1.06986 0.36681 H -0.10652 -1.06952 1.45178 H 1.12419 -1.06973 0.05769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5507 estimate D2E/DX2 ! ! R2 R(1,10) 1.1071 estimate D2E/DX2 ! ! R3 R(1,13) 1.5537 estimate D2E/DX2 ! ! R4 R(1,15) 1.5178 estimate D2E/DX2 ! ! R5 R(2,6) 1.5507 estimate D2E/DX2 ! ! R6 R(2,9) 1.1072 estimate D2E/DX2 ! ! R7 R(2,11) 1.5536 estimate D2E/DX2 ! ! R8 R(2,17) 1.5178 estimate D2E/DX2 ! ! R9 R(3,4) 1.1048 estimate D2E/DX2 ! ! R10 R(3,5) 1.1036 estimate D2E/DX2 ! ! R11 R(3,6) 1.5442 estimate D2E/DX2 ! ! R12 R(6,7) 1.1048 estimate D2E/DX2 ! ! R13 R(6,8) 1.1036 estimate D2E/DX2 ! ! R14 R(11,12) 1.1068 estimate D2E/DX2 ! ! R15 R(11,13) 1.5575 estimate D2E/DX2 ! ! R16 R(11,19) 1.4438 estimate D2E/DX2 ! ! R17 R(13,14) 1.1068 estimate D2E/DX2 ! ! R18 R(13,20) 1.4438 estimate D2E/DX2 ! ! R19 R(15,16) 1.0781 estimate D2E/DX2 ! ! R20 R(15,17) 1.342 estimate D2E/DX2 ! ! R21 R(17,18) 1.0782 estimate D2E/DX2 ! ! R22 R(19,21) 1.4385 estimate D2E/DX2 ! ! R23 R(20,21) 1.4386 estimate D2E/DX2 ! ! R24 R(21,22) 1.0991 estimate D2E/DX2 ! ! R25 R(21,23) 1.0994 estimate D2E/DX2 ! ! A1 A(3,1,10) 110.6513 estimate D2E/DX2 ! ! A2 A(3,1,13) 109.2853 estimate D2E/DX2 ! ! A3 A(3,1,15) 107.3603 estimate D2E/DX2 ! ! A4 A(10,1,13) 110.465 estimate D2E/DX2 ! ! A5 A(10,1,15) 113.142 estimate D2E/DX2 ! ! A6 A(13,1,15) 105.7419 estimate D2E/DX2 ! ! A7 A(6,2,9) 110.6541 estimate D2E/DX2 ! ! A8 A(6,2,11) 109.2934 estimate D2E/DX2 ! ! A9 A(6,2,17) 107.3618 estimate D2E/DX2 ! ! A10 A(9,2,11) 110.4699 estimate D2E/DX2 ! ! A11 A(9,2,17) 113.1314 estimate D2E/DX2 ! ! A12 A(11,2,17) 105.7355 estimate D2E/DX2 ! ! A13 A(1,3,4) 109.2551 estimate D2E/DX2 ! ! A14 A(1,3,5) 109.5252 estimate D2E/DX2 ! ! A15 A(1,3,6) 109.9963 estimate D2E/DX2 ! ! A16 A(4,3,5) 106.5202 estimate D2E/DX2 ! ! A17 A(4,3,6) 110.9346 estimate D2E/DX2 ! ! A18 A(5,3,6) 110.5382 estimate D2E/DX2 ! ! A19 A(2,6,3) 109.9957 estimate D2E/DX2 ! ! A20 A(2,6,7) 109.2619 estimate D2E/DX2 ! ! A21 A(2,6,8) 109.5268 estimate D2E/DX2 ! ! A22 A(3,6,7) 110.9346 estimate D2E/DX2 ! ! A23 A(3,6,8) 110.5395 estimate D2E/DX2 ! ! A24 A(7,6,8) 106.511 estimate D2E/DX2 ! ! A25 A(2,11,12) 111.7873 estimate D2E/DX2 ! ! A26 A(2,11,13) 109.6943 estimate D2E/DX2 ! ! A27 A(2,11,19) 111.7889 estimate D2E/DX2 ! ! A28 A(12,11,13) 114.1141 estimate D2E/DX2 ! ! A29 A(12,11,19) 103.9538 estimate D2E/DX2 ! ! A30 A(13,11,19) 105.2147 estimate D2E/DX2 ! ! A31 A(1,13,11) 109.6942 estimate D2E/DX2 ! ! A32 A(1,13,14) 111.7992 estimate D2E/DX2 ! ! A33 A(1,13,20) 111.756 estimate D2E/DX2 ! ! A34 A(11,13,14) 114.1127 estimate D2E/DX2 ! ! A35 A(11,13,20) 105.2202 estimate D2E/DX2 ! ! A36 A(14,13,20) 103.9692 estimate D2E/DX2 ! ! A37 A(1,15,16) 119.1744 estimate D2E/DX2 ! ! A38 A(1,15,17) 114.5785 estimate D2E/DX2 ! ! A39 A(16,15,17) 126.2405 estimate D2E/DX2 ! ! A40 A(2,17,15) 114.5818 estimate D2E/DX2 ! ! A41 A(2,17,18) 119.1748 estimate D2E/DX2 ! ! A42 A(15,17,18) 126.2372 estimate D2E/DX2 ! ! A43 A(11,19,21) 109.4733 estimate D2E/DX2 ! ! A44 A(13,20,21) 109.474 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1813 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.5549 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.3479 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.5365 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.3555 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5279 estimate D2E/DX2 ! ! D1 D(10,1,3,4) -59.3744 estimate D2E/DX2 ! ! D2 D(10,1,3,5) 56.9499 estimate D2E/DX2 ! ! D3 D(10,1,3,6) 178.629 estimate D2E/DX2 ! ! D4 D(13,1,3,4) 62.4783 estimate D2E/DX2 ! ! D5 D(13,1,3,5) 178.8026 estimate D2E/DX2 ! ! D6 D(13,1,3,6) -59.5184 estimate D2E/DX2 ! ! D7 D(15,1,3,4) 176.717 estimate D2E/DX2 ! ! D8 D(15,1,3,5) -66.9586 estimate D2E/DX2 ! ! D9 D(15,1,3,6) 54.7204 estimate D2E/DX2 ! ! D10 D(3,1,13,11) 59.3361 estimate D2E/DX2 ! ! D11 D(3,1,13,14) -173.0388 estimate D2E/DX2 ! ! D12 D(3,1,13,20) -56.964 estimate D2E/DX2 ! ! D13 D(10,1,13,11) -178.6991 estimate D2E/DX2 ! ! D14 D(10,1,13,14) -51.074 estimate D2E/DX2 ! ! D15 D(10,1,13,20) 65.0009 estimate D2E/DX2 ! ! D16 D(15,1,13,11) -55.9455 estimate D2E/DX2 ! ! D17 D(15,1,13,14) 71.6796 estimate D2E/DX2 ! ! D18 D(15,1,13,20) -172.2455 estimate D2E/DX2 ! ! D19 D(3,1,15,16) 121.5947 estimate D2E/DX2 ! ! D20 D(3,1,15,17) -57.5303 estimate D2E/DX2 ! ! D21 D(10,1,15,16) -0.7805 estimate D2E/DX2 ! ! D22 D(10,1,15,17) -179.9055 estimate D2E/DX2 ! ! D23 D(13,1,15,16) -121.813 estimate D2E/DX2 ! ! D24 D(13,1,15,17) 59.062 estimate D2E/DX2 ! ! D25 D(9,2,6,3) -178.6218 estimate D2E/DX2 ! ! D26 D(9,2,6,7) 59.3776 estimate D2E/DX2 ! ! D27 D(9,2,6,8) -56.9405 estimate D2E/DX2 ! ! D28 D(11,2,6,3) 59.5124 estimate D2E/DX2 ! ! D29 D(11,2,6,7) -62.4882 estimate D2E/DX2 ! ! D30 D(11,2,6,8) -178.8063 estimate D2E/DX2 ! ! D31 D(17,2,6,3) -54.7236 estimate D2E/DX2 ! ! D32 D(17,2,6,7) -176.7243 estimate D2E/DX2 ! ! D33 D(17,2,6,8) 66.9576 estimate D2E/DX2 ! ! D34 D(6,2,11,12) 173.0558 estimate D2E/DX2 ! ! D35 D(6,2,11,13) -59.3261 estimate D2E/DX2 ! ! D36 D(6,2,11,19) 56.9868 estimate D2E/DX2 ! ! D37 D(9,2,11,12) 51.0791 estimate D2E/DX2 ! ! D38 D(9,2,11,13) 178.6972 estimate D2E/DX2 ! ! D39 D(9,2,11,19) -64.9899 estimate D2E/DX2 ! ! D40 D(17,2,11,12) -71.6604 estimate D2E/DX2 ! ! D41 D(17,2,11,13) 55.9577 estimate D2E/DX2 ! ! D42 D(17,2,11,19) 172.2706 estimate D2E/DX2 ! ! D43 D(6,2,17,15) 57.5127 estimate D2E/DX2 ! ! D44 D(6,2,17,18) -121.6403 estimate D2E/DX2 ! ! D45 D(9,2,17,15) 179.8856 estimate D2E/DX2 ! ! D46 D(9,2,17,18) 0.7326 estimate D2E/DX2 ! ! D47 D(11,2,17,15) -59.0865 estimate D2E/DX2 ! ! D48 D(11,2,17,18) 121.7605 estimate D2E/DX2 ! ! D49 D(1,3,6,2) 0.0056 estimate D2E/DX2 ! ! D50 D(1,3,6,7) 121.0074 estimate D2E/DX2 ! ! D51 D(1,3,6,8) -121.0703 estimate D2E/DX2 ! ! D52 D(4,3,6,2) -120.9882 estimate D2E/DX2 ! ! D53 D(4,3,6,7) 0.0137 estimate D2E/DX2 ! ! D54 D(4,3,6,8) 117.936 estimate D2E/DX2 ! ! D55 D(5,3,6,2) 121.079 estimate D2E/DX2 ! ! D56 D(5,3,6,7) -117.9192 estimate D2E/DX2 ! ! D57 D(5,3,6,8) 0.0031 estimate D2E/DX2 ! ! D58 D(2,11,13,1) -0.0064 estimate D2E/DX2 ! ! D59 D(2,11,13,14) -126.3297 estimate D2E/DX2 ! ! D60 D(2,11,13,20) 120.3502 estimate D2E/DX2 ! ! D61 D(12,11,13,1) 126.3023 estimate D2E/DX2 ! ! D62 D(12,11,13,14) -0.021 estimate D2E/DX2 ! ! D63 D(12,11,13,20) -113.3411 estimate D2E/DX2 ! ! D64 D(19,11,13,1) -120.3988 estimate D2E/DX2 ! ! D65 D(19,11,13,14) 113.2779 estimate D2E/DX2 ! ! D66 D(19,11,13,20) -0.0422 estimate D2E/DX2 ! ! D67 D(2,11,19,21) -107.731 estimate D2E/DX2 ! ! D68 D(12,11,19,21) 131.5253 estimate D2E/DX2 ! ! D69 D(13,11,19,21) 11.2705 estimate D2E/DX2 ! ! D70 D(1,13,20,21) 107.7867 estimate D2E/DX2 ! ! D71 D(11,13,20,21) -11.2005 estimate D2E/DX2 ! ! D72 D(14,13,20,21) -131.4633 estimate D2E/DX2 ! ! D73 D(1,15,17,2) 0.013 estimate D2E/DX2 ! ! D74 D(1,15,17,18) 179.096 estimate D2E/DX2 ! ! D75 D(16,15,17,2) -179.0398 estimate D2E/DX2 ! ! D76 D(16,15,17,18) 0.0433 estimate D2E/DX2 ! ! D77 D(11,19,21,20) -18.4815 estimate D2E/DX2 ! ! D78 D(11,19,21,22) 100.2874 estimate D2E/DX2 ! ! D79 D(11,19,21,23) -133.5498 estimate D2E/DX2 ! ! D80 D(13,20,21,19) 18.4521 estimate D2E/DX2 ! ! D81 D(13,20,21,22) -100.3287 estimate D2E/DX2 ! ! D82 D(13,20,21,23) 133.5154 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 -3.018576 0.232198 0.000000 2 6 0 -3.018267 -2.372489 0.001528 3 6 0 -2.919177 -0.297200 1.454129 4 1 0 -2.000494 0.097884 1.923692 5 1 0 -3.765920 0.090272 2.046409 6 6 0 -2.919077 -1.841352 1.455051 7 1 0 -2.000458 -2.235754 1.925303 8 1 0 -3.765801 -2.228252 2.047747 9 1 0 -3.043929 -3.479308 -0.008908 10 1 0 -3.044248 1.338973 -0.011698 11 6 0 -1.807793 -1.849323 -0.819885 12 1 0 -1.769723 -2.302093 -1.829170 13 6 0 -1.807868 -0.291805 -0.820755 14 1 0 -1.769473 0.159784 -1.830472 15 6 0 -4.246895 -0.399638 -0.629010 16 1 0 -5.027379 0.237398 -1.012942 17 6 0 -4.246647 -1.741638 -0.628358 18 1 0 -5.026664 -2.379308 -1.012289 19 8 0 -0.549847 -2.227835 -0.220822 20 8 0 -0.550422 0.087636 -0.221200 21 6 0 0.069156 -1.069858 0.366812 22 1 0 -0.106525 -1.069520 1.451784 23 1 0 1.124189 -1.069734 0.057693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.604687 0.000000 3 C 1.550688 2.535092 0.000000 4 H 2.180624 3.291401 1.104789 0.000000 5 H 2.183221 3.287205 1.103587 1.769702 0.000000 6 C 2.535090 1.550701 1.544152 2.196373 2.190438 7 H 3.291526 2.180720 2.196370 2.333639 2.922656 8 H 3.287161 2.183260 2.190460 2.922774 2.318524 9 H 3.711603 1.107166 3.504547 4.197619 4.181806 10 H 1.107134 3.711577 2.200308 2.524967 2.513139 11 C 2.543804 1.553599 2.969074 3.369861 3.976422 12 H 3.365728 2.217041 4.015083 4.460619 4.972758 13 C 1.553715 2.543710 2.531824 2.778660 3.492933 14 H 2.217235 3.365727 3.509880 3.761775 4.361289 15 C 1.517774 2.408162 2.472407 3.436587 2.762103 16 H 2.249748 3.446330 3.288883 4.219635 3.312484 17 C 2.408116 1.517777 2.861002 3.865489 3.277403 18 H 3.446318 2.249784 3.854853 4.890212 4.128430 19 O 3.492155 2.482632 3.485188 3.480271 4.566955 20 O 2.482259 3.491716 2.926743 2.589088 3.934652 21 C 3.371052 3.370825 3.272521 2.840941 4.344509 22 H 3.504595 3.504171 2.916761 2.274346 3.884568 23 H 4.342909 4.342841 4.346913 3.822163 5.404977 6 7 8 9 10 6 C 0.000000 7 H 1.104785 0.000000 8 H 1.103595 1.769600 0.000000 9 H 2.200378 2.525159 2.513179 0.000000 10 H 3.504495 4.197635 4.181752 4.818282 0.000000 11 C 2.531867 2.778940 3.492949 2.200583 3.513861 12 H 3.509901 3.762141 4.361223 2.514516 4.264385 13 C 2.969036 3.369995 3.976384 3.513847 2.200601 14 H 4.015071 4.460695 4.972788 4.264425 2.514652 15 C 2.860935 3.865529 3.277241 3.363929 2.202317 16 H 3.854495 4.889991 4.127811 4.330827 2.479670 17 C 2.472444 3.436670 2.762163 2.202214 3.363956 18 H 3.289238 4.219950 3.313067 2.479518 4.330909 19 O 2.927656 2.590403 3.935577 2.798488 4.357509 20 O 3.484442 3.479687 4.566193 4.357262 2.798018 21 C 3.272461 2.841040 4.344458 3.954480 3.954620 22 H 2.916536 2.274050 3.884345 4.070509 4.070975 23 H 4.346953 3.822432 5.405042 4.814944 4.814826 11 12 13 14 15 11 C 0.000000 12 H 1.106845 0.000000 13 C 1.557518 2.249359 0.000000 14 H 2.249281 2.461877 1.106768 0.000000 15 C 2.843807 3.346057 2.448928 2.809641 0.000000 16 H 3.841537 4.210412 3.268370 3.359811 1.078134 17 C 2.448732 2.809130 2.843708 3.346173 1.342000 18 H 3.267879 3.358708 3.841224 4.210191 2.161952 19 O 1.443806 2.019999 2.385529 3.127169 4.144525 20 O 2.385627 3.127789 1.443819 2.020160 3.750688 21 C 2.353456 3.118047 2.353487 3.117793 4.479861 22 H 2.943278 3.879449 2.943441 3.879406 4.681998 23 H 3.158231 3.667927 3.158133 3.667446 5.456110 16 17 18 19 20 16 H 0.000000 17 C 2.161951 0.000000 18 H 2.616706 1.078171 0.000000 19 O 5.172342 3.750840 4.548764 0.000000 20 O 4.548893 4.144165 5.171883 2.315471 0.000000 21 C 5.439422 4.479711 5.439114 1.438537 1.438550 22 H 5.656652 4.681810 5.656409 2.082268 2.082049 23 H 6.379392 5.456006 6.379094 2.054547 2.054655 21 22 23 21 C 0.000000 22 H 1.099103 0.000000 23 H 1.099386 1.859609 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 0.793095 -1.302294 -0.030342 2 6 0 0.792786 1.302393 -0.028814 3 6 0 0.693696 -0.772896 1.423787 4 1 0 -0.224987 -1.167980 1.893350 5 1 0 1.540439 -1.160368 2.016067 6 6 0 0.693596 0.771256 1.424709 7 1 0 -0.225023 1.165658 1.894961 8 1 0 1.540320 1.158156 2.017405 9 1 0 0.818448 2.409212 -0.039250 10 1 0 0.818767 -2.409069 -0.042040 11 6 0 -0.417688 0.779227 -0.850227 12 1 0 -0.455758 1.231997 -1.859512 13 6 0 -0.417613 -0.778291 -0.851097 14 1 0 -0.456008 -1.229880 -1.860814 15 6 0 2.021414 -0.670458 -0.659352 16 1 0 2.801898 -1.307495 -1.043284 17 6 0 2.021166 0.671542 -0.658700 18 1 0 2.801183 1.309211 -1.042631 19 8 0 -1.675634 1.157739 -0.251164 20 8 0 -1.675059 -1.157732 -0.251542 21 6 0 -2.294637 -0.000238 0.336470 22 1 0 -2.118956 -0.000576 1.421442 23 1 0 -3.349670 -0.000362 0.027351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949456 1.1848911 1.0821703 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 675.1431261704 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580174133 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14763 -19.14761 -10.27741 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18545 -10.18462 -10.18385 Alpha occ. eigenvalues -- -10.18365 -1.06640 -0.98004 -0.86156 -0.74917 Alpha occ. eigenvalues -- -0.74813 -0.74033 -0.63809 -0.61421 -0.59072 Alpha occ. eigenvalues -- -0.58676 -0.52513 -0.50802 -0.49503 -0.47926 Alpha occ. eigenvalues -- -0.44841 -0.43073 -0.42885 -0.40659 -0.40357 Alpha occ. eigenvalues -- -0.39715 -0.38516 -0.37262 -0.35264 -0.32932 Alpha occ. eigenvalues -- -0.32199 -0.30264 -0.30191 -0.26083 -0.25983 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01187 0.07740 0.09618 0.10963 0.12298 Alpha virt. eigenvalues -- 0.13057 0.13837 0.14128 0.15497 0.17105 Alpha virt. eigenvalues -- 0.17112 0.17182 0.19828 0.20077 0.21004 Alpha virt. eigenvalues -- 0.21294 0.22475 0.22575 0.24148 0.24396 Alpha virt. eigenvalues -- 0.25302 0.27979 0.31425 0.34450 0.39523 Alpha virt. eigenvalues -- 0.42258 0.48621 0.49997 0.51478 0.53132 Alpha virt. eigenvalues -- 0.54810 0.55663 0.56265 0.59283 0.59886 Alpha virt. eigenvalues -- 0.60434 0.62276 0.63956 0.64070 0.66156 Alpha virt. eigenvalues -- 0.67636 0.67881 0.71030 0.71289 0.76819 Alpha virt. eigenvalues -- 0.79117 0.80529 0.80979 0.82928 0.83011 Alpha virt. eigenvalues -- 0.83962 0.84421 0.85294 0.85981 0.86572 Alpha virt. eigenvalues -- 0.87999 0.89805 0.91347 0.91366 0.93358 Alpha virt. eigenvalues -- 0.93760 0.94215 0.96161 1.03116 1.03662 Alpha virt. eigenvalues -- 1.07406 1.10332 1.11335 1.16171 1.17370 Alpha virt. eigenvalues -- 1.20411 1.22204 1.25954 1.30556 1.33185 Alpha virt. eigenvalues -- 1.37716 1.39369 1.49005 1.49429 1.53747 Alpha virt. eigenvalues -- 1.58187 1.58970 1.63605 1.64053 1.67748 Alpha virt. eigenvalues -- 1.69809 1.71822 1.73122 1.76148 1.77607 Alpha virt. eigenvalues -- 1.79279 1.82330 1.82697 1.86579 1.89715 Alpha virt. eigenvalues -- 1.92391 1.93221 1.96648 1.99087 2.00907 Alpha virt. eigenvalues -- 2.02536 2.04858 2.05064 2.07263 2.10160 Alpha virt. eigenvalues -- 2.11853 2.12478 2.18822 2.19880 2.20270 Alpha virt. eigenvalues -- 2.23604 2.25159 2.30643 2.35103 2.37165 Alpha virt. eigenvalues -- 2.38500 2.40627 2.42826 2.43784 2.44722 Alpha virt. eigenvalues -- 2.47304 2.53455 2.57488 2.60873 2.66171 Alpha virt. eigenvalues -- 2.66690 2.69718 2.69740 2.73111 2.77439 Alpha virt. eigenvalues -- 2.78658 2.82348 2.87195 2.89519 2.91330 Alpha virt. eigenvalues -- 2.99836 3.15197 3.99739 4.17105 4.18452 Alpha virt. eigenvalues -- 4.26442 4.28149 4.41678 4.42835 4.55717 Alpha virt. eigenvalues -- 4.56501 4.70946 5.02852 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.068105 0.008569 0.345135 -0.033163 -0.030140 -0.039875 2 C 0.008569 5.068224 -0.039866 0.001512 0.001719 0.345115 3 C 0.345135 -0.039866 5.092625 0.360273 0.368143 0.356039 4 H -0.033163 0.001512 0.360273 0.592667 -0.035484 -0.034268 5 H -0.030140 0.001719 0.368143 -0.035484 0.593569 -0.031223 6 C -0.039875 0.345115 0.356039 -0.034268 -0.031223 5.092617 7 H 0.001513 -0.033155 -0.034273 -0.010889 0.004334 0.360280 8 H 0.001718 -0.030128 -0.031218 0.004334 -0.011334 0.368144 9 H -0.000038 0.369556 0.005117 -0.000133 -0.000147 -0.040297 10 H 0.369555 -0.000039 -0.040292 -0.001192 -0.002432 0.005118 11 C -0.046617 0.344418 -0.024033 0.002705 0.000180 -0.025000 12 H 0.003152 -0.057200 0.000034 -0.000033 0.000008 0.005566 13 C 0.344471 -0.046624 -0.025010 -0.010020 0.004390 -0.024036 14 H -0.057167 0.003154 0.005563 0.000240 -0.000132 0.000034 15 C 0.343038 -0.049400 -0.027303 0.005233 -0.004723 -0.034164 16 H -0.044068 0.005332 0.003724 -0.000205 0.000542 -0.000178 17 C -0.049419 0.342973 -0.034148 0.000925 0.002034 -0.027272 18 H 0.005331 -0.044067 -0.000178 0.000021 -0.000009 0.003724 19 O -0.001097 -0.046708 0.000938 -0.000405 -0.000018 -0.002129 20 O -0.046751 -0.001109 -0.002148 0.010303 0.000185 0.000944 21 C 0.000740 0.000725 0.000531 -0.000879 0.000028 0.000536 22 H 0.002592 0.002596 -0.000998 0.000132 0.000003 -0.001003 23 H -0.000398 -0.000398 0.000144 0.000142 -0.000002 0.000144 7 8 9 10 11 12 1 C 0.001513 0.001718 -0.000038 0.369555 -0.046617 0.003152 2 C -0.033155 -0.030128 0.369556 -0.000039 0.344418 -0.057200 3 C -0.034273 -0.031218 0.005117 -0.040292 -0.024033 0.000034 4 H -0.010889 0.004334 -0.000133 -0.001192 0.002705 -0.000033 5 H 0.004334 -0.011334 -0.000147 -0.002432 0.000180 0.000008 6 C 0.360280 0.368144 -0.040297 0.005118 -0.025000 0.005566 7 H 0.592722 -0.035501 -0.001192 -0.000133 -0.010009 0.000240 8 H -0.035501 0.593562 -0.002431 -0.000147 0.004390 -0.000132 9 H -0.001192 -0.002431 0.608543 0.000001 -0.035566 -0.004833 10 H -0.000133 -0.000147 0.000001 0.608523 0.005106 -0.000130 11 C -0.010009 0.004390 -0.035566 0.005106 4.900998 0.374910 12 H 0.000240 -0.000132 -0.004833 -0.000130 0.374910 0.607863 13 C 0.002702 0.000180 0.005108 -0.035567 0.326146 -0.034074 14 H -0.000033 0.000008 -0.000130 -0.004830 -0.034088 -0.005357 15 C 0.000926 0.002037 0.006467 -0.033904 -0.016825 0.001159 16 H 0.000021 -0.000009 -0.000115 -0.006161 -0.000006 0.000006 17 C 0.005231 -0.004727 -0.033911 0.006467 -0.036272 0.001915 18 H -0.000204 0.000541 -0.006163 -0.000115 0.002528 0.000258 19 O 0.010272 0.000184 0.000920 -0.000068 0.219261 -0.044337 20 O -0.000407 -0.000019 -0.000068 0.000921 -0.031237 0.002537 21 C -0.000873 0.000028 -0.000360 -0.000360 -0.053684 0.005787 22 H 0.000133 0.000004 0.000075 0.000075 0.002389 -0.000563 23 H 0.000142 -0.000002 -0.000002 -0.000002 0.002743 0.000196 13 14 15 16 17 18 1 C 0.344471 -0.057167 0.343038 -0.044068 -0.049419 0.005331 2 C -0.046624 0.003154 -0.049400 0.005332 0.342973 -0.044067 3 C -0.025010 0.005563 -0.027303 0.003724 -0.034148 -0.000178 4 H -0.010020 0.000240 0.005233 -0.000205 0.000925 0.000021 5 H 0.004390 -0.000132 -0.004723 0.000542 0.002034 -0.000009 6 C -0.024036 0.000034 -0.034164 -0.000178 -0.027272 0.003724 7 H 0.002702 -0.000033 0.000926 0.000021 0.005231 -0.000204 8 H 0.000180 0.000008 0.002037 -0.000009 -0.004727 0.000541 9 H 0.005108 -0.000130 0.006467 -0.000115 -0.033911 -0.006163 10 H -0.035567 -0.004830 -0.033904 -0.006161 0.006467 -0.000115 11 C 0.326146 -0.034088 -0.016825 -0.000006 -0.036272 0.002528 12 H -0.034074 -0.005357 0.001159 0.000006 0.001915 0.000258 13 C 4.901106 0.374889 -0.036258 0.002530 -0.016846 -0.000007 14 H 0.374889 0.607837 0.001912 0.000256 0.001163 0.000006 15 C -0.036258 0.001912 4.983931 0.367391 0.652732 -0.047089 16 H 0.002530 0.000256 0.367391 0.592862 -0.047098 -0.006086 17 C -0.016846 0.001163 0.652732 -0.047098 4.984080 0.367393 18 H -0.000007 0.000006 -0.047089 -0.006086 0.367393 0.592854 19 O -0.031260 0.002535 0.000857 0.000003 0.002648 -0.000059 20 O 0.219227 -0.044321 0.002648 -0.000059 0.000859 0.000003 21 C -0.053688 0.005781 -0.000137 0.000001 -0.000136 0.000001 22 H 0.002407 -0.000563 -0.000114 0.000001 -0.000114 0.000001 23 H 0.002733 0.000198 0.000015 0.000000 0.000015 0.000000 19 20 21 22 23 1 C -0.001097 -0.046751 0.000740 0.002592 -0.000398 2 C -0.046708 -0.001109 0.000725 0.002596 -0.000398 3 C 0.000938 -0.002148 0.000531 -0.000998 0.000144 4 H -0.000405 0.010303 -0.000879 0.000132 0.000142 5 H -0.000018 0.000185 0.000028 0.000003 -0.000002 6 C -0.002129 0.000944 0.000536 -0.001003 0.000144 7 H 0.010272 -0.000407 -0.000873 0.000133 0.000142 8 H 0.000184 -0.000019 0.000028 0.000004 -0.000002 9 H 0.000920 -0.000068 -0.000360 0.000075 -0.000002 10 H -0.000068 0.000921 -0.000360 0.000075 -0.000002 11 C 0.219261 -0.031237 -0.053684 0.002389 0.002743 12 H -0.044337 0.002537 0.005787 -0.000563 0.000196 13 C -0.031260 0.219227 -0.053688 0.002407 0.002733 14 H 0.002535 -0.044321 0.005781 -0.000563 0.000198 15 C 0.000857 0.002648 -0.000137 -0.000114 0.000015 16 H 0.000003 -0.000059 0.000001 0.000001 0.000000 17 C 0.002648 0.000859 -0.000136 -0.000114 0.000015 18 H -0.000059 0.000003 0.000001 0.000001 0.000000 19 O 8.286338 -0.046050 0.254777 -0.052579 -0.034350 20 O -0.046050 8.286461 0.254732 -0.052623 -0.034340 21 C 0.254777 0.254732 4.660951 0.347663 0.371800 22 H -0.052579 -0.052623 0.347663 0.684282 -0.062529 23 H -0.034350 -0.034340 0.371800 -0.062529 0.604588 Mulliken charges: 1 1 C -0.145187 2 C -0.145199 3 C -0.278798 4 H 0.148185 5 H 0.140511 6 C -0.278817 7 H 0.148154 8 H 0.140520 9 H 0.129601 10 H 0.129608 11 C 0.127566 12 H 0.143030 13 C 0.127499 14 H 0.143044 15 C -0.118431 16 H 0.131317 17 C -0.118493 18 H 0.131317 19 O -0.519671 20 O -0.519689 21 C 0.206037 22 H 0.128733 23 H 0.149163 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015579 2 C -0.015599 3 C 0.009898 6 C 0.009857 11 C 0.270596 13 C 0.270543 15 C 0.012887 17 C 0.012823 19 O -0.519671 20 O -0.519689 21 C 0.483933 Electronic spatial extent (au): = 1324.6458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3631 Y= 0.0002 Z= 0.1180 Tot= 1.3682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5427 YY= -66.7326 ZZ= -63.3259 XY= 0.0016 XZ= -2.0293 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3244 YY= -1.8656 ZZ= 1.5412 XY= 0.0016 XZ= -2.0293 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2962 YYY= 0.0062 ZZZ= -2.7008 XYY= 9.5762 XXY= -0.0098 XXZ= 1.7891 XZZ= -6.5515 YZZ= -0.0007 YYZ= -2.7123 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7868 YYYY= -450.9111 ZZZZ= -383.5013 XXXY= 0.0102 XXXZ= -15.5662 YYYX= 0.0050 YYYZ= -0.0016 ZZZX= 8.5341 ZZZY= 0.0071 XXYY= -233.9718 XXZZ= -209.3993 YYZZ= -136.5637 XXYZ= -0.0032 YYXZ= -4.0922 ZZXY= -0.0019 N-N= 6.751431261704D+02 E-N=-2.515451238758D+03 KE= 4.958041630950D+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 -0.002772871 0.001826997 -0.004848329 2 6 -0.002784961 -0.001876751 -0.004820981 3 6 0.003400331 0.007550811 0.007588715 4 1 -0.005286961 -0.001215882 -0.002933588 5 1 0.003993030 -0.000768203 -0.004250962 6 6 0.003390061 -0.007543425 0.007599462 7 1 -0.005273462 0.001209910 -0.002946389 8 1 0.003989010 0.000768911 -0.004260789 9 1 0.000238302 0.008661128 -0.001013948 10 1 0.000223743 -0.008646028 -0.001009214 11 6 0.012853488 -0.007459178 0.002724459 12 1 -0.006833951 0.006272153 0.006266276 13 6 0.012798913 0.007470631 0.002840136 14 1 -0.006829869 -0.006235218 0.006235846 15 6 0.004594714 -0.001253237 0.002550562 16 1 -0.006980280 -0.000386220 -0.003556040 17 6 0.004563626 0.001253385 0.002525214 18 1 -0.006974684 0.000391526 -0.003512799 19 8 0.003170596 0.013072311 0.004458346 20 8 0.003196450 -0.013078817 0.004399216 21 6 -0.018841028 -0.000003350 -0.023532150 22 1 0.007510630 -0.000014760 -0.000005644 23 1 -0.001344827 0.000003306 0.009502599 ------------------------------------------------------------------- Cartesian Forces: Max 0.023532150 RMS 0.006553625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013081861 RMS 0.003037389 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04367 0.04909 0.04954 Eigenvalues --- 0.05168 0.05229 0.05501 0.06858 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07850 0.08374 Eigenvalues --- 0.08433 0.08737 0.09519 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12057 0.15987 0.15998 Eigenvalues --- 0.16292 0.18921 0.20782 0.23748 0.24155 Eigenvalues --- 0.25431 0.25787 0.27153 0.27714 0.27805 Eigenvalues --- 0.29932 0.32902 0.32905 0.32936 0.32945 Eigenvalues --- 0.33158 0.33158 0.33288 0.33289 0.33750 Eigenvalues --- 0.33781 0.36134 0.36216 0.36221 0.36264 Eigenvalues --- 0.39149 0.39359 0.50950 RFO step: Lambda=-7.82641034D-03 EMin= 3.62591807D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02383824 RMS(Int)= 0.00060818 Iteration 2 RMS(Cart)= 0.00054800 RMS(Int)= 0.00029753 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93038 -0.00014 0.00000 0.00127 0.00119 2.93157 R2 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R3 2.93610 -0.00189 0.00000 -0.00690 -0.00678 2.92931 R4 2.86818 0.00117 0.00000 0.00195 0.00191 2.87009 R5 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R6 2.09224 -0.00865 0.00000 -0.02569 -0.02569 2.06655 R7 2.93588 -0.00187 0.00000 -0.00676 -0.00665 2.92923 R8 2.86818 0.00118 0.00000 0.00196 0.00192 2.87010 R9 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06984 R10 2.08548 -0.00562 0.00000 -0.01648 -0.01648 2.06900 R11 2.91802 0.00363 0.00000 0.01767 0.01743 2.93545 R12 2.08774 -0.00607 0.00000 -0.01788 -0.01788 2.06986 R13 2.08549 -0.00562 0.00000 -0.01649 -0.01649 2.06900 R14 2.09163 -0.00851 0.00000 -0.02525 -0.02525 2.06638 R15 2.94328 -0.00462 0.00000 -0.01539 -0.01521 2.92807 R16 2.72840 -0.00482 0.00000 -0.01178 -0.01183 2.71657 R17 2.09149 -0.00847 0.00000 -0.02511 -0.02511 2.06638 R18 2.72842 -0.00482 0.00000 -0.01179 -0.01183 2.71659 R19 2.03738 0.00609 0.00000 0.01646 0.01646 2.05384 R20 2.53601 -0.00447 0.00000 -0.01012 -0.01023 2.52578 R21 2.03745 0.00607 0.00000 0.01639 0.01639 2.05384 R22 2.71844 -0.01308 0.00000 -0.03316 -0.03303 2.68541 R23 2.71847 -0.01306 0.00000 -0.03312 -0.03298 2.68548 R24 2.07700 -0.00121 0.00000 -0.00350 -0.00350 2.07351 R25 2.07754 -0.00396 0.00000 -0.01147 -0.01147 2.06607 A1 1.93123 -0.00011 0.00000 0.00332 0.00321 1.93444 A2 1.90739 -0.00101 0.00000 -0.00729 -0.00731 1.90007 A3 1.87379 0.00150 0.00000 0.01256 0.01259 1.88638 A4 1.92798 -0.00022 0.00000 -0.01017 -0.01021 1.91777 A5 1.97470 -0.00102 0.00000 -0.01277 -0.01274 1.96196 A6 1.84555 0.00091 0.00000 0.01523 0.01525 1.86079 A7 1.93128 -0.00011 0.00000 0.00327 0.00316 1.93444 A8 1.90753 -0.00101 0.00000 -0.00729 -0.00732 1.90021 A9 1.87382 0.00150 0.00000 0.01249 0.01252 1.88633 A10 1.92806 -0.00021 0.00000 -0.01019 -0.01023 1.91783 A11 1.97452 -0.00101 0.00000 -0.01266 -0.01263 1.96188 A12 1.84543 0.00091 0.00000 0.01527 0.01529 1.86072 A13 1.90686 0.00013 0.00000 -0.00064 -0.00058 1.90628 A14 1.91158 -0.00082 0.00000 -0.01310 -0.01306 1.89851 A15 1.91980 -0.00144 0.00000 -0.01043 -0.01045 1.90935 A16 1.85913 -0.00024 0.00000 0.00177 0.00164 1.86077 A17 1.93617 0.00126 0.00000 0.01246 0.01236 1.94854 A18 1.92926 0.00113 0.00000 0.01000 0.00992 1.93917 A19 1.91979 -0.00144 0.00000 -0.01040 -0.01041 1.90937 A20 1.90698 0.00013 0.00000 -0.00070 -0.00064 1.90634 A21 1.91160 -0.00082 0.00000 -0.01316 -0.01313 1.89848 A22 1.93617 0.00126 0.00000 0.01248 0.01238 1.94855 A23 1.92928 0.00113 0.00000 0.00997 0.00989 1.93916 A24 1.85897 -0.00023 0.00000 0.00187 0.00174 1.86071 A25 1.95106 -0.00290 0.00000 -0.03700 -0.03841 1.91265 A26 1.91453 0.00026 0.00000 -0.00342 -0.00356 1.91096 A27 1.95108 0.00335 0.00000 0.03588 0.03578 1.98686 A28 1.99167 -0.00099 0.00000 -0.03056 -0.03169 1.95997 A29 1.81434 0.00221 0.00000 0.04235 0.04303 1.85736 A30 1.83634 -0.00156 0.00000 -0.00047 -0.00063 1.83571 A31 1.91453 0.00027 0.00000 -0.00340 -0.00355 1.91098 A32 1.95126 -0.00291 0.00000 -0.03710 -0.03851 1.91275 A33 1.95051 0.00337 0.00000 0.03620 0.03610 1.98661 A34 1.99164 -0.00099 0.00000 -0.03056 -0.03169 1.95995 A35 1.83644 -0.00157 0.00000 -0.00053 -0.00069 1.83574 A36 1.81460 0.00220 0.00000 0.04220 0.04287 1.85748 A37 2.07999 0.00512 0.00000 0.03292 0.03294 2.11293 A38 1.99977 -0.00018 0.00000 -0.00581 -0.00586 1.99391 A39 2.20331 -0.00493 0.00000 -0.02704 -0.02702 2.17629 A40 1.99983 -0.00018 0.00000 -0.00583 -0.00589 1.99394 A41 2.07999 0.00511 0.00000 0.03290 0.03292 2.11291 A42 2.20326 -0.00493 0.00000 -0.02699 -0.02697 2.17628 A43 1.91067 -0.00019 0.00000 -0.00799 -0.00773 1.90293 A44 1.91068 -0.00019 0.00000 -0.00799 -0.00773 1.90295 A45 1.87067 0.00350 0.00000 0.01807 0.01782 1.88848 A46 1.91209 0.00108 0.00000 0.00971 0.00956 1.92165 A47 1.87357 0.00157 0.00000 0.02207 0.02138 1.89495 A48 1.91177 0.00110 0.00000 0.00993 0.00978 1.92155 A49 1.87371 0.00157 0.00000 0.02207 0.02138 1.89508 A50 2.01634 -0.00803 0.00000 -0.07540 -0.07533 1.94101 D1 -1.03628 0.00053 0.00000 0.00854 0.00859 -1.02768 D2 0.99396 -0.00014 0.00000 0.00290 0.00292 0.99689 D3 3.11766 -0.00019 0.00000 0.00017 0.00032 3.11798 D4 1.09045 -0.00048 0.00000 -0.00683 -0.00685 1.08360 D5 3.12069 -0.00115 0.00000 -0.01247 -0.01253 3.10817 D6 -1.03879 -0.00120 0.00000 -0.01521 -0.01513 -1.05392 D7 3.08429 0.00087 0.00000 0.01395 0.01399 3.09828 D8 -1.16865 0.00019 0.00000 0.00831 0.00831 -1.16033 D9 0.95505 0.00014 0.00000 0.00557 0.00571 0.96076 D10 1.03561 0.00224 0.00000 0.01956 0.01948 1.05509 D11 -3.02010 -0.00106 0.00000 -0.05158 -0.05102 -3.07111 D12 -0.99421 0.00199 0.00000 0.00073 0.00057 -0.99364 D13 -3.11889 0.00130 0.00000 0.01234 0.01226 -3.10662 D14 -0.89141 -0.00200 0.00000 -0.05880 -0.05823 -0.94964 D15 1.13448 0.00105 0.00000 -0.00649 -0.00665 1.12783 D16 -0.97643 0.00051 0.00000 0.00053 0.00038 -0.97605 D17 1.25105 -0.00279 0.00000 -0.07062 -0.07012 1.18093 D18 -3.00625 0.00026 0.00000 -0.01831 -0.01853 -3.02478 D19 2.12223 -0.00018 0.00000 -0.00331 -0.00341 2.11881 D20 -1.00409 -0.00085 0.00000 -0.00773 -0.00781 -1.01191 D21 -0.01362 -0.00044 0.00000 -0.00816 -0.00806 -0.02169 D22 -3.13994 -0.00112 0.00000 -0.01258 -0.01246 3.13078 D23 -2.12604 -0.00019 0.00000 0.00171 0.00193 -2.12411 D24 1.03083 -0.00086 0.00000 -0.00271 -0.00247 1.02836 D25 -3.11754 0.00019 0.00000 -0.00016 -0.00031 -3.11785 D26 1.03633 -0.00053 0.00000 -0.00854 -0.00859 1.02774 D27 -0.99380 0.00014 0.00000 -0.00296 -0.00298 -0.99677 D28 1.03869 0.00120 0.00000 0.01528 0.01520 1.05389 D29 -1.09063 0.00048 0.00000 0.00690 0.00692 -1.08370 D30 -3.12076 0.00115 0.00000 0.01249 0.01254 -3.10822 D31 -0.95511 -0.00014 0.00000 -0.00552 -0.00565 -0.96076 D32 -3.08442 -0.00086 0.00000 -0.01390 -0.01393 -3.09835 D33 1.16863 -0.00019 0.00000 -0.00831 -0.00831 1.16032 D34 3.02039 0.00107 0.00000 0.05169 0.05114 3.07153 D35 -1.03544 -0.00223 0.00000 -0.01937 -0.01929 -1.05472 D36 0.99461 -0.00199 0.00000 -0.00066 -0.00050 0.99411 D37 0.89150 0.00201 0.00000 0.05900 0.05844 0.94994 D38 3.11885 -0.00129 0.00000 -0.01206 -0.01198 3.10687 D39 -1.13429 -0.00104 0.00000 0.00665 0.00680 -1.12748 D40 -1.25071 0.00280 0.00000 0.07067 0.07017 -1.18054 D41 0.97665 -0.00051 0.00000 -0.00039 -0.00025 0.97640 D42 3.00669 -0.00026 0.00000 0.01832 0.01854 3.02523 D43 1.00379 0.00086 0.00000 0.00814 0.00823 1.01202 D44 -2.12302 0.00019 0.00000 0.00376 0.00386 -2.11916 D45 3.13960 0.00112 0.00000 0.01295 0.01283 -3.13076 D46 0.01279 0.00045 0.00000 0.00856 0.00847 0.02125 D47 -1.03125 0.00087 0.00000 0.00314 0.00291 -1.02835 D48 2.12512 0.00020 0.00000 -0.00124 -0.00146 2.12366 D49 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D50 2.11198 0.00002 0.00000 0.00027 0.00019 2.11217 D51 -2.11308 0.00123 0.00000 0.01670 0.01674 -2.09634 D52 -2.11164 -0.00003 0.00000 -0.00050 -0.00043 -2.11207 D53 0.00024 0.00000 0.00000 -0.00014 -0.00014 0.00010 D54 2.05837 0.00121 0.00000 0.01630 0.01641 2.07478 D55 2.11323 -0.00123 0.00000 -0.01683 -0.01686 2.09636 D56 -2.05808 -0.00121 0.00000 -0.01646 -0.01657 -2.07465 D57 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D58 -0.00011 -0.00001 0.00000 -0.00014 -0.00014 -0.00025 D59 -2.20487 0.00444 0.00000 0.07603 0.07569 -2.12918 D60 2.10051 0.00323 0.00000 0.04066 0.04050 2.14101 D61 2.20439 -0.00445 0.00000 -0.07617 -0.07584 2.12855 D62 -0.00037 0.00000 0.00000 -0.00001 -0.00001 -0.00037 D63 -1.97818 -0.00121 0.00000 -0.03537 -0.03520 -2.01338 D64 -2.10135 -0.00322 0.00000 -0.04059 -0.04042 -2.14178 D65 1.97707 0.00122 0.00000 0.03558 0.03541 2.01248 D66 -0.00074 0.00001 0.00000 0.00022 0.00022 -0.00052 D67 -1.88026 -0.00144 0.00000 -0.01819 -0.01825 -1.89851 D68 2.29555 -0.00107 0.00000 -0.01869 -0.01952 2.27603 D69 0.19671 -0.00028 0.00000 -0.00347 -0.00334 0.19337 D70 1.88123 0.00143 0.00000 0.01798 0.01804 1.89928 D71 -0.19549 0.00026 0.00000 0.00311 0.00298 -0.19251 D72 -2.29447 0.00107 0.00000 0.01842 0.01926 -2.27521 D73 0.00023 -0.00001 0.00000 -0.00031 -0.00031 -0.00008 D74 3.12582 0.00083 0.00000 0.00504 0.00484 3.13066 D75 -3.12483 -0.00084 0.00000 -0.00572 -0.00552 -3.13035 D76 0.00076 -0.00001 0.00000 -0.00037 -0.00036 0.00039 D77 -0.32256 -0.00047 0.00000 0.00148 0.00130 -0.32127 D78 1.75034 0.00345 0.00000 0.02905 0.02917 1.77951 D79 -2.33088 -0.00477 0.00000 -0.04362 -0.04406 -2.37494 D80 0.32205 0.00048 0.00000 -0.00132 -0.00114 0.32091 D81 -1.75107 -0.00343 0.00000 -0.02875 -0.02887 -1.77994 D82 2.33028 0.00478 0.00000 0.04378 0.04422 2.37450 Item Value Threshold Converged? Maximum Force 0.013082 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.133378 0.001800 NO RMS Displacement 0.023879 0.001200 NO Predicted change in Energy=-4.216332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.019455 0.221793 0.004087 2 6 0 -3.019107 -2.362068 0.005609 3 6 0 -2.923036 -0.292573 1.464470 4 1 0 -2.017883 0.111796 1.930193 5 1 0 -3.770991 0.101906 2.033758 6 6 0 -2.922826 -1.845946 1.465373 7 1 0 -2.017610 -2.249549 1.931655 8 1 0 -3.770697 -2.239985 2.035094 9 1 0 -3.044980 -3.455041 -0.019599 10 1 0 -3.045492 1.314727 -0.022429 11 6 0 -1.793834 -1.845215 -0.790832 12 1 0 -1.812256 -2.260598 -1.802179 13 6 0 -1.793906 -0.295747 -0.791572 14 1 0 -1.811986 0.118642 -1.803328 15 6 0 -4.247530 -0.402370 -0.635413 16 1 0 -5.044736 0.215881 -1.039716 17 6 0 -4.247373 -1.738958 -0.634571 18 1 0 -5.044281 -2.357897 -1.038407 19 8 0 -0.529177 -2.221274 -0.220073 20 8 0 -0.529582 0.081022 -0.220518 21 6 0 0.086867 -1.069932 0.340563 22 1 0 -0.035944 -1.069682 1.430922 23 1 0 1.143981 -1.069891 0.061552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.583861 0.000000 3 C 1.551318 2.533834 0.000000 4 H 2.173737 3.290361 1.095315 0.000000 5 H 2.167659 3.278702 1.094865 1.756193 0.000000 6 C 2.533819 1.551309 1.553374 2.206294 2.199222 7 H 3.290401 2.173778 2.206313 2.361345 2.934981 8 H 3.278674 2.167626 2.199217 2.935002 2.341892 9 H 3.676999 1.093570 3.495502 4.192725 4.170760 10 H 1.093566 3.676997 2.193007 2.513117 2.495033 11 C 2.531119 1.550080 2.961787 3.359176 3.959639 12 H 3.298816 2.175979 3.972147 4.427317 4.912483 13 C 1.550127 2.531067 2.522830 2.761206 3.471237 14 H 2.176091 3.298987 3.475923 3.739201 4.308273 15 C 1.518785 2.400072 2.485126 3.437736 2.757873 16 H 2.278447 3.441176 3.321307 4.241819 3.328913 17 C 2.400043 1.518793 2.872607 3.869616 3.276538 18 H 3.441151 2.278446 3.876808 4.906227 4.136436 19 O 3.495756 2.504098 3.505444 3.504726 4.581079 20 O 2.503943 3.495362 2.950828 2.615635 3.948282 21 C 3.380977 3.380663 3.305597 2.890221 4.373006 22 H 3.550366 3.549794 2.990038 2.360771 3.960632 23 H 4.359581 4.359376 4.371846 3.858184 5.423989 6 7 8 9 10 6 C 0.000000 7 H 1.095322 0.000000 8 H 1.094867 1.756162 0.000000 9 H 2.192999 2.513183 2.494953 0.000000 10 H 3.495491 4.192738 4.170768 4.769769 0.000000 11 C 2.522911 2.761430 3.471266 2.179841 3.484584 12 H 3.475945 3.739493 4.308200 2.474651 4.179872 13 C 2.961651 3.359069 3.959521 3.484576 2.179834 14 H 3.972150 4.427269 4.912551 4.180093 2.474623 15 C 2.872639 3.869683 3.276555 3.338286 2.183820 16 H 3.876739 4.906208 4.136292 4.302944 2.497862 17 C 2.485082 3.437740 2.757782 2.183777 3.338297 18 H 3.321382 4.241904 3.329014 2.497779 4.302969 19 O 2.951466 2.616517 3.948871 2.809206 4.344446 20 O 3.504718 3.503946 4.580359 4.344115 2.809105 21 C 3.305396 2.889964 4.372786 3.953091 3.953484 22 H 2.989625 2.360046 3.960178 4.104661 4.105486 23 H 4.371715 3.858048 5.423841 4.821091 4.821322 11 12 13 14 15 11 C 0.000000 12 H 1.093483 0.000000 13 C 1.549468 2.209593 0.000000 14 H 2.209573 2.379240 1.093479 0.000000 15 C 2.850715 3.277943 2.460899 2.750882 0.000000 16 H 3.857256 4.142852 3.300188 3.323136 1.086845 17 C 2.460805 2.750493 2.850791 3.278380 1.336588 18 H 3.299931 3.322470 3.857244 4.143197 2.149722 19 O 1.437548 2.037375 2.373563 3.102822 4.160176 20 O 2.373601 3.103237 1.437557 2.037465 3.772127 21 C 2.327693 3.100918 2.327744 3.100745 4.492790 22 H 2.937315 3.876403 2.937495 3.876443 4.738407 23 H 3.155700 3.691966 3.155677 3.691630 5.477201 16 17 18 19 20 16 H 0.000000 17 C 2.149727 0.000000 18 H 2.573778 1.086846 0.000000 19 O 5.196327 3.772190 4.590698 0.000000 20 O 4.590848 4.160016 5.196131 2.302296 0.000000 21 C 5.467342 4.492673 5.467092 1.421060 1.421097 22 H 5.731031 4.738177 5.730665 2.072493 2.072451 23 H 6.416091 5.477128 6.415876 2.050477 2.050604 21 22 23 21 C 0.000000 22 H 1.097254 0.000000 23 H 1.093315 1.807594 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 0.799655 -1.291884 -0.029316 2 6 0 0.799294 1.291977 -0.027794 3 6 0 0.703234 -0.777519 1.431067 4 1 0 -0.201917 -1.181892 1.896790 5 1 0 1.551191 -1.171993 2.000355 6 6 0 0.703015 0.775855 1.431969 7 1 0 -0.202203 1.179453 1.898251 8 1 0 1.550884 1.169898 2.001691 9 1 0 0.825160 2.384950 -0.053002 10 1 0 0.825699 -2.384818 -0.055832 11 6 0 -0.425977 0.775118 -0.824235 12 1 0 -0.407558 1.190500 -1.835582 13 6 0 -0.425897 -0.774350 -0.824975 14 1 0 -0.407814 -1.188740 -1.836731 15 6 0 2.027727 -0.667714 -0.668817 16 1 0 2.824937 -1.285961 -1.073119 17 6 0 2.027562 0.668874 -0.667974 18 1 0 2.824468 1.287817 -1.071811 19 8 0 -1.690636 1.151170 -0.253476 20 8 0 -1.690218 -1.151126 -0.253922 21 6 0 -2.306673 -0.000176 0.307159 22 1 0 -2.183863 -0.000425 1.397518 23 1 0 -3.363788 -0.000223 0.028149 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131660 1.1749669 1.0760906 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 675.8596040488 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exoproductfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000147 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501512 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 -0.000848568 0.000364002 -0.001053380 2 6 -0.000870937 -0.000375584 -0.001043793 3 6 -0.000469642 0.000845261 0.001458486 4 1 0.000183565 -0.000444288 -0.000572279 5 1 -0.000097132 -0.000523431 0.000123219 6 6 -0.000469292 -0.000845228 0.001467092 7 1 0.000183797 0.000445069 -0.000576567 8 1 -0.000096698 0.000524251 0.000122760 9 1 0.000154126 -0.000324750 0.000209014 10 1 0.000146593 0.000326491 0.000209593 11 6 0.004609592 -0.002780281 0.001404984 12 1 -0.000663598 0.000472089 -0.000633442 13 6 0.004592704 0.002787472 0.001430793 14 1 -0.000663256 -0.000466052 -0.000635259 15 6 0.002338984 0.003883044 0.000524054 16 1 -0.000590124 -0.000883447 -0.000160363 17 6 0.002348450 -0.003882702 0.000497022 18 1 -0.000598091 0.000882701 -0.000146173 19 8 -0.002409949 0.005030620 0.000433477 20 8 -0.002389842 -0.005043729 0.000417061 21 6 -0.008413681 0.000001125 -0.007942845 22 1 0.001883623 0.000000015 0.002509465 23 1 0.002139377 0.000007353 0.001957079 ------------------------------------------------------------------- Cartesian Forces: Max 0.008413681 RMS 0.002203049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005114751 RMS 0.000931273 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6798D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01261 0.01606 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08428 0.08832 0.09163 0.10046 0.10240 Eigenvalues --- 0.11750 0.12066 0.12162 0.15549 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23703 0.24197 Eigenvalues --- 0.25246 0.25776 0.27149 0.27761 0.27792 Eigenvalues --- 0.29955 0.32052 0.32904 0.32923 0.32941 Eigenvalues --- 0.33108 0.33158 0.33251 0.33288 0.33750 Eigenvalues --- 0.34367 0.35008 0.36131 0.36218 0.36268 Eigenvalues --- 0.39360 0.39461 0.51665 RFO step: Lambda=-5.92435009D-04 EMin= 3.65432999D-03 Quartic linear search produced a step of 0.10648. Iteration 1 RMS(Cart)= 0.00894348 RMS(Int)= 0.00009048 Iteration 2 RMS(Cart)= 0.00007455 RMS(Int)= 0.00004036 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93157 0.00115 0.00013 0.00434 0.00445 2.93602 R2 2.06654 0.00032 -0.00273 0.00187 -0.00086 2.06568 R3 2.92931 -0.00013 -0.00072 -0.00004 -0.00074 2.92857 R4 2.87009 -0.00171 0.00020 -0.00628 -0.00608 2.86401 R5 2.93155 0.00115 0.00012 0.00435 0.00446 2.93601 R6 2.06655 0.00032 -0.00274 0.00187 -0.00087 2.06568 R7 2.92923 -0.00012 -0.00071 0.00002 -0.00067 2.92855 R8 2.87010 -0.00171 0.00020 -0.00628 -0.00608 2.86403 R9 2.06984 -0.00026 -0.00191 -0.00029 -0.00220 2.06765 R10 2.06900 -0.00005 -0.00175 0.00035 -0.00140 2.06759 R11 2.93545 0.00055 0.00186 0.00091 0.00272 2.93817 R12 2.06986 -0.00026 -0.00190 -0.00030 -0.00220 2.06766 R13 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R14 2.06638 0.00042 -0.00269 0.00219 -0.00049 2.06589 R15 2.92807 0.00058 -0.00162 0.00644 0.00482 2.93289 R16 2.71657 -0.00511 -0.00126 -0.01360 -0.01487 2.70170 R17 2.06638 0.00042 -0.00267 0.00220 -0.00047 2.06591 R18 2.71659 -0.00511 -0.00126 -0.01361 -0.01488 2.70171 R19 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R20 2.52578 0.00265 -0.00109 0.00541 0.00431 2.53010 R21 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R22 2.68541 -0.00401 -0.00352 -0.01161 -0.01509 2.67032 R23 2.68548 -0.00402 -0.00351 -0.01165 -0.01512 2.67036 R24 2.07351 0.00228 -0.00037 0.00757 0.00720 2.08071 R25 2.06607 0.00157 -0.00122 0.00550 0.00427 2.07034 A1 1.93444 -0.00006 0.00034 -0.00008 0.00023 1.93467 A2 1.90007 0.00007 -0.00078 0.00006 -0.00071 1.89936 A3 1.88638 0.00004 0.00134 -0.00065 0.00069 1.88708 A4 1.91777 0.00023 -0.00109 0.00237 0.00128 1.91905 A5 1.96196 0.00033 -0.00136 0.00450 0.00315 1.96511 A6 1.86079 -0.00064 0.00162 -0.00656 -0.00494 1.85585 A7 1.93444 -0.00006 0.00034 -0.00008 0.00023 1.93467 A8 1.90021 0.00007 -0.00078 0.00000 -0.00077 1.89944 A9 1.88633 0.00004 0.00133 -0.00061 0.00072 1.88706 A10 1.91783 0.00023 -0.00109 0.00232 0.00123 1.91906 A11 1.96188 0.00033 -0.00134 0.00455 0.00322 1.96510 A12 1.86072 -0.00064 0.00163 -0.00655 -0.00493 1.85580 A13 1.90628 -0.00026 -0.00006 -0.00453 -0.00459 1.90169 A14 1.89851 0.00036 -0.00139 0.00607 0.00468 1.90320 A15 1.90935 0.00012 -0.00111 0.00218 0.00106 1.91041 A16 1.86077 0.00028 0.00017 0.00472 0.00488 1.86565 A17 1.94854 -0.00018 0.00132 -0.00536 -0.00406 1.94448 A18 1.93917 -0.00031 0.00106 -0.00284 -0.00180 1.93738 A19 1.90937 0.00011 -0.00111 0.00217 0.00106 1.91043 A20 1.90634 -0.00025 -0.00007 -0.00456 -0.00463 1.90171 A21 1.89848 0.00036 -0.00140 0.00609 0.00470 1.90318 A22 1.94855 -0.00018 0.00132 -0.00538 -0.00408 1.94448 A23 1.93916 -0.00030 0.00105 -0.00282 -0.00178 1.93738 A24 1.86071 0.00028 0.00019 0.00473 0.00491 1.86561 A25 1.91265 0.00002 -0.00409 0.00248 -0.00178 1.91087 A26 1.91096 0.00026 -0.00038 0.00170 0.00131 1.91227 A27 1.98686 -0.00028 0.00381 -0.00721 -0.00340 1.98346 A28 1.95997 -0.00020 -0.00337 -0.00303 -0.00651 1.95346 A29 1.85736 0.00069 0.00458 0.00826 0.01293 1.87029 A30 1.83571 -0.00052 -0.00007 -0.00252 -0.00263 1.83309 A31 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91228 A32 1.91275 0.00002 -0.00410 0.00245 -0.00181 1.91094 A33 1.98661 -0.00027 0.00384 -0.00712 -0.00328 1.98334 A34 1.95995 -0.00020 -0.00337 -0.00302 -0.00650 1.95345 A35 1.83574 -0.00052 -0.00007 -0.00252 -0.00264 1.83311 A36 1.85748 0.00068 0.00456 0.00820 0.01285 1.87032 A37 2.11293 0.00103 0.00351 0.00498 0.00849 2.12141 A38 1.99391 0.00014 -0.00062 0.00299 0.00236 1.99627 A39 2.17629 -0.00116 -0.00288 -0.00803 -0.01091 2.16538 A40 1.99394 0.00013 -0.00063 0.00296 0.00233 1.99626 A41 2.11291 0.00103 0.00351 0.00499 0.00849 2.12141 A42 2.17628 -0.00116 -0.00287 -0.00802 -0.01089 2.16539 A43 1.90293 -0.00003 -0.00082 -0.00119 -0.00198 1.90096 A44 1.90295 -0.00003 -0.00082 -0.00120 -0.00199 1.90096 A45 1.88848 0.00106 0.00190 0.00315 0.00497 1.89346 A46 1.92165 0.00034 0.00102 0.00506 0.00602 1.92767 A47 1.89495 0.00031 0.00228 0.00488 0.00701 1.90196 A48 1.92155 0.00034 0.00104 0.00505 0.00604 1.92759 A49 1.89508 0.00030 0.00228 0.00478 0.00692 1.90200 A50 1.94101 -0.00226 -0.00802 -0.02227 -0.03027 1.91073 D1 -1.02768 -0.00018 0.00092 -0.00770 -0.00678 -1.03446 D2 0.99689 0.00022 0.00031 -0.00120 -0.00089 0.99599 D3 3.11798 0.00013 0.00003 0.00043 0.00048 3.11846 D4 1.08360 0.00012 -0.00073 -0.00478 -0.00551 1.07809 D5 3.10817 0.00051 -0.00133 0.00172 0.00038 3.10855 D6 -1.05392 0.00043 -0.00161 0.00335 0.00175 -1.05217 D7 3.09828 -0.00058 0.00149 -0.01283 -0.01134 3.08694 D8 -1.16033 -0.00019 0.00089 -0.00633 -0.00545 -1.16578 D9 0.96076 -0.00027 0.00061 -0.00470 -0.00408 0.95669 D10 1.05509 -0.00034 0.00207 -0.00376 -0.00169 1.05340 D11 -3.07111 -0.00040 -0.00543 -0.00479 -0.01015 -3.08126 D12 -0.99364 0.00031 0.00006 0.00273 0.00279 -0.99084 D13 -3.10662 -0.00023 0.00131 -0.00235 -0.00106 -3.10769 D14 -0.94964 -0.00028 -0.00620 -0.00338 -0.00951 -0.95916 D15 1.12783 0.00042 -0.00071 0.00414 0.00343 1.13126 D16 -0.97605 -0.00008 0.00004 0.00044 0.00046 -0.97560 D17 1.18093 -0.00014 -0.00747 -0.00059 -0.00800 1.17293 D18 -3.02478 0.00057 -0.00197 0.00693 0.00494 -3.01984 D19 2.11881 0.00011 -0.00036 -0.00178 -0.00217 2.11664 D20 -1.01191 0.00027 -0.00083 0.00424 0.00340 -1.00851 D21 -0.02169 -0.00006 -0.00086 -0.00415 -0.00502 -0.02670 D22 3.13078 0.00010 -0.00133 0.00186 0.00055 3.13133 D23 -2.12411 -0.00012 0.00021 -0.00542 -0.00521 -2.12932 D24 1.02836 0.00004 -0.00026 0.00059 0.00037 1.02872 D25 -3.11785 -0.00014 -0.00003 -0.00056 -0.00061 -3.11846 D26 1.02774 0.00018 -0.00092 0.00762 0.00669 1.03443 D27 -0.99677 -0.00022 -0.00032 0.00110 0.00079 -0.99599 D28 1.05389 -0.00043 0.00162 -0.00339 -0.00178 1.05211 D29 -1.08370 -0.00012 0.00074 0.00479 0.00553 -1.07818 D30 -3.10822 -0.00051 0.00134 -0.00172 -0.00038 -3.10860 D31 -0.96076 0.00027 -0.00060 0.00466 0.00405 -0.95671 D32 -3.09835 0.00058 -0.00148 0.01284 0.01136 -3.08700 D33 1.16032 0.00019 -0.00089 0.00633 0.00545 1.16577 D34 3.07153 0.00040 0.00544 0.00460 0.00998 3.08151 D35 -1.05472 0.00034 -0.00205 0.00358 0.00154 -1.05319 D36 0.99411 -0.00031 -0.00005 -0.00296 -0.00301 0.99110 D37 0.94994 0.00029 0.00622 0.00326 0.00942 0.95935 D38 3.10687 0.00023 -0.00128 0.00224 0.00098 3.10785 D39 -1.12748 -0.00042 0.00072 -0.00430 -0.00357 -1.13105 D40 -1.18054 0.00014 0.00747 0.00042 0.00784 -1.17270 D41 0.97640 0.00008 -0.00003 -0.00060 -0.00060 0.97580 D42 3.02523 -0.00057 0.00197 -0.00714 -0.00515 3.02008 D43 1.01202 -0.00027 0.00088 -0.00439 -0.00351 1.00851 D44 -2.11916 -0.00010 0.00041 0.00202 0.00247 -2.11669 D45 -3.13076 -0.00010 0.00137 -0.00195 -0.00060 -3.13136 D46 0.02125 0.00007 0.00090 0.00446 0.00537 0.02662 D47 -1.02835 -0.00004 0.00031 -0.00069 -0.00042 -1.02877 D48 2.12366 0.00013 -0.00016 0.00572 0.00555 2.12921 D49 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 D50 2.11217 -0.00036 0.00002 -0.00773 -0.00771 2.10446 D51 -2.09634 -0.00033 0.00178 -0.00718 -0.00539 -2.10172 D52 -2.11207 0.00036 -0.00005 0.00774 0.00769 -2.10438 D53 0.00010 0.00000 -0.00001 -0.00002 -0.00004 0.00006 D54 2.07478 0.00003 0.00175 0.00052 0.00228 2.07706 D55 2.09636 0.00033 -0.00180 0.00721 0.00540 2.10177 D56 -2.07465 -0.00003 -0.00176 -0.00055 -0.00233 -2.07698 D57 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 D58 -0.00025 0.00000 -0.00001 0.00013 0.00012 -0.00013 D59 -2.12918 -0.00008 0.00806 -0.00216 0.00586 -2.12331 D60 2.14101 -0.00049 0.00431 -0.00894 -0.00465 2.13636 D61 2.12855 0.00008 -0.00808 0.00245 -0.00559 2.12296 D62 -0.00037 0.00000 0.00000 0.00016 0.00016 -0.00022 D63 -2.01338 -0.00041 -0.00375 -0.00662 -0.01035 -2.02373 D64 -2.14178 0.00050 -0.00430 0.00930 0.00502 -2.13676 D65 2.01248 0.00042 0.00377 0.00701 0.01076 2.02325 D66 -0.00052 0.00000 0.00002 0.00023 0.00025 -0.00027 D67 -1.89851 0.00015 -0.00194 0.01002 0.00804 -1.89047 D68 2.27603 -0.00018 -0.00208 0.00559 0.00340 2.27942 D69 0.19337 -0.00003 -0.00036 0.00636 0.00600 0.19937 D70 1.89928 -0.00016 0.00192 -0.01036 -0.00841 1.89087 D71 -0.19251 0.00002 0.00032 -0.00674 -0.00642 -0.19893 D72 -2.27521 0.00017 0.00205 -0.00596 -0.00379 -2.27900 D73 -0.00008 0.00000 -0.00003 0.00011 0.00008 0.00000 D74 3.13066 -0.00016 0.00052 -0.00647 -0.00593 3.12473 D75 -3.13035 0.00015 -0.00059 0.00628 0.00567 -3.12468 D76 0.00039 -0.00001 -0.00004 -0.00030 -0.00034 0.00005 D77 -0.32127 -0.00025 0.00014 -0.01202 -0.01193 -0.33320 D78 1.77951 0.00102 0.00311 -0.00090 0.00224 1.78176 D79 -2.37494 -0.00136 -0.00469 -0.02211 -0.02690 -2.40184 D80 0.32091 0.00026 -0.00012 0.01218 0.01210 0.33301 D81 -1.77994 -0.00101 -0.00307 0.00106 -0.00206 -1.78199 D82 2.37450 0.00137 0.00471 0.02233 0.02713 2.40163 Item Value Threshold Converged? Maximum Force 0.005115 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.059538 0.001800 NO RMS Displacement 0.008958 0.001200 NO Predicted change in Energy=-3.412926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016376 0.224826 0.002833 2 6 0 -3.016113 -2.365144 0.004306 3 6 0 -2.917126 -0.291904 1.464695 4 1 0 -2.007054 0.107849 1.922010 5 1 0 -3.760917 0.100507 2.040137 6 6 0 -2.916987 -1.846719 1.465572 7 1 0 -2.006868 -2.245797 1.923395 8 1 0 -3.760722 -2.238637 2.041435 9 1 0 -3.041386 -3.457692 -0.019997 10 1 0 -3.041845 1.317342 -0.022733 11 6 0 -1.793550 -1.846510 -0.794444 12 1 0 -1.820152 -2.255228 -1.808039 13 6 0 -1.793641 -0.294492 -0.795230 14 1 0 -1.820073 0.113189 -1.809257 15 6 0 -4.239656 -0.401207 -0.636401 16 1 0 -5.044990 0.207654 -1.040567 17 6 0 -4.239525 -1.740077 -0.635640 18 1 0 -5.044712 -2.349562 -1.039153 19 8 0 -0.536387 -2.216852 -0.223162 20 8 0 -0.536677 0.076608 -0.223991 21 6 0 0.066197 -1.069853 0.340813 22 1 0 -0.056671 -1.069423 1.435000 23 1 0 1.133393 -1.069833 0.093058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589971 0.000000 3 C 1.553673 2.537884 0.000000 4 H 2.171556 3.288082 1.094153 0.000000 5 H 2.172650 3.283105 1.094123 1.757852 0.000000 6 C 2.537870 1.553669 1.554815 2.203781 2.198644 7 H 3.288106 2.171571 2.203785 2.353646 2.931801 8 H 3.283078 2.172634 2.198648 2.931827 2.339145 9 H 3.682674 1.093110 3.498852 4.189788 4.174047 10 H 1.093112 3.682675 2.194919 2.513103 2.500637 11 C 2.534045 1.549724 2.963601 3.353241 3.961851 12 H 3.295584 2.174167 3.970992 4.419539 4.911671 13 C 1.549734 2.534028 2.523783 2.755143 3.473544 14 H 2.174229 3.295703 3.476547 3.735952 4.311017 15 C 1.515570 2.400960 2.485083 3.433528 2.764917 16 H 2.281284 3.439097 3.324711 4.244511 3.339321 17 C 2.400955 1.515578 2.873560 3.865272 3.282773 18 H 3.439092 2.281286 3.876833 4.902522 4.139202 19 O 3.487579 2.494549 3.496027 3.488390 4.570588 20 O 2.494459 3.487389 2.941768 2.601597 3.939870 21 C 3.360458 3.360306 3.281544 2.861038 4.347902 22 H 3.533558 3.533281 2.964391 2.329623 3.931459 23 H 4.347972 4.347886 4.346637 3.820263 5.395839 6 7 8 9 10 6 C 0.000000 7 H 1.094157 0.000000 8 H 1.094124 1.757836 0.000000 9 H 2.194909 2.513104 2.500609 0.000000 10 H 3.498846 4.189815 4.174034 4.775035 0.000000 11 C 2.523843 2.755283 3.473577 2.180085 3.487655 12 H 3.476558 3.736115 4.310979 2.476777 4.176494 13 C 2.963535 3.353204 3.961789 3.487648 2.180086 14 H 3.971015 4.419547 4.911724 4.176631 2.476768 15 C 2.873543 3.865282 3.282732 3.340345 2.182831 16 H 3.876800 4.902517 4.139133 4.300088 2.505989 17 C 2.485069 3.433536 2.764877 2.182832 3.340345 18 H 3.324713 4.244521 3.339305 2.505983 4.300089 19 O 2.942121 2.602089 3.940205 2.802852 4.336821 20 O 3.495667 3.488022 4.570228 4.336641 2.802819 21 C 3.281462 2.860946 4.347814 3.935611 3.935835 22 H 2.964208 2.329304 3.931261 4.090155 4.090586 23 H 4.346598 3.820244 5.395798 4.810762 4.810886 11 12 13 14 15 11 C 0.000000 12 H 1.093221 0.000000 13 C 1.552018 2.207027 0.000000 14 H 2.207027 2.368417 1.093230 0.000000 15 C 2.845577 3.265597 2.453488 2.737622 0.000000 16 H 3.853833 4.129695 3.299032 3.316609 1.087486 17 C 2.453434 2.737383 2.845616 3.265841 1.338870 18 H 3.298939 3.316304 3.853865 4.129951 2.146255 19 O 1.429677 2.039941 2.367154 3.097198 4.145061 20 O 2.367178 3.097414 1.429681 2.039978 3.756387 21 C 2.313150 3.095318 2.313175 3.095222 4.465692 22 H 2.931046 3.877280 2.931127 3.877287 4.715355 23 H 3.155611 3.707123 3.155588 3.706926 5.463407 16 17 18 19 20 16 H 0.000000 17 C 2.146252 0.000000 18 H 2.557216 1.087484 0.000000 19 O 5.184002 3.756419 4.583498 0.000000 20 O 4.583542 4.144983 5.183934 2.293460 0.000000 21 C 5.446510 4.465636 5.446408 1.413075 1.413094 22 H 5.713377 4.715251 5.713207 2.072733 2.072690 23 H 6.410109 5.463375 6.410038 2.050320 2.050361 21 22 23 21 C 0.000000 22 H 1.101064 0.000000 23 H 1.095577 1.793616 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 0.796148 -1.294964 -0.028063 2 6 0 0.795982 1.295007 -0.027420 3 6 0 0.695359 -0.777761 1.433527 4 1 0 -0.215214 -1.177334 1.890000 5 1 0 1.538522 -1.170020 2.009994 6 6 0 0.695278 0.777054 1.433905 7 1 0 -0.215312 1.176313 1.890630 8 1 0 1.538414 1.169125 2.010542 9 1 0 0.821322 2.387546 -0.052047 10 1 0 0.821604 -2.387489 -0.053251 11 6 0 -0.425748 0.776162 -0.827307 12 1 0 -0.398050 1.184554 -1.841004 13 6 0 -0.425715 -0.775856 -0.827595 14 1 0 -0.398218 -1.183863 -1.841462 15 6 0 2.020133 -0.669181 -0.666193 16 1 0 2.825875 -1.278202 -1.069305 17 6 0 2.020052 0.669689 -0.665861 18 1 0 2.825692 1.279014 -1.068711 19 8 0 -1.683506 1.146734 -0.257484 20 8 0 -1.683302 -1.146726 -0.257578 21 6 0 -2.286734 -0.000061 0.306216 22 1 0 -2.165032 -0.000145 1.400533 23 1 0 -3.353665 -0.000121 0.057324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115751 1.1830185 1.0837298 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1211255465 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exoproductfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000154 0.000701 0.000023 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 3407097 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850469 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 -0.001113854 -0.000597909 -0.000410451 2 6 -0.001119891 0.000597123 -0.000410748 3 6 -0.000145439 -0.000263391 -0.000119415 4 1 0.000333943 0.000114980 0.000194894 5 1 -0.000316757 -0.000007289 0.000061215 6 6 -0.000140743 0.000261290 -0.000116026 7 1 0.000333599 -0.000113942 0.000193327 8 1 -0.000317021 0.000008171 0.000061084 9 1 0.000150462 -0.000605250 0.000171898 10 1 0.000149468 0.000604429 0.000172581 11 6 0.000815944 -0.001264162 0.000977985 12 1 0.000136677 -0.000282756 -0.000626008 13 6 0.000811214 0.001271880 0.000978896 14 1 0.000134449 0.000282127 -0.000621497 15 6 -0.000025916 0.001070625 0.000234925 16 1 0.000189929 -0.000436479 0.000044711 17 6 -0.000022802 -0.001071863 0.000236770 18 1 0.000187348 0.000436273 0.000045718 19 8 -0.000560747 0.001248849 -0.000657986 20 8 -0.000553462 -0.001256586 -0.000667462 21 6 0.000282886 0.000005867 -0.000575131 22 1 -0.000038146 -0.000002810 0.000821205 23 1 0.000828858 0.000000825 0.000009515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271880 RMS 0.000562412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000836872 RMS 0.000281907 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.41D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 8.4853D-01 2.5505D-01 Trust test= 1.02D+00 RLast= 8.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01279 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05545 0.06555 0.06885 Eigenvalues --- 0.07450 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08455 0.08769 0.08870 0.10195 0.10268 Eigenvalues --- 0.11830 0.12031 0.12238 0.14970 0.15985 Eigenvalues --- 0.16309 0.19024 0.20785 0.23680 0.24191 Eigenvalues --- 0.25478 0.25786 0.27280 0.27767 0.27804 Eigenvalues --- 0.30067 0.32628 0.32904 0.32937 0.32943 Eigenvalues --- 0.33111 0.33158 0.33254 0.33288 0.33745 Eigenvalues --- 0.34294 0.35734 0.36094 0.36218 0.36760 Eigenvalues --- 0.38172 0.39340 0.51238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.63898261D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02932 -0.02932 Iteration 1 RMS(Cart)= 0.00480304 RMS(Int)= 0.00000760 Iteration 2 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93602 0.00016 0.00013 0.00072 0.00085 2.93687 R2 2.06568 0.00060 -0.00003 0.00159 0.00157 2.06725 R3 2.92857 0.00083 -0.00002 0.00295 0.00293 2.93150 R4 2.86401 -0.00029 -0.00018 -0.00111 -0.00129 2.86272 R5 2.93601 0.00016 0.00013 0.00072 0.00085 2.93685 R6 2.06568 0.00060 -0.00003 0.00159 0.00157 2.06725 R7 2.92855 0.00083 -0.00002 0.00297 0.00295 2.93150 R8 2.86403 -0.00030 -0.00018 -0.00112 -0.00129 2.86273 R9 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 R10 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R11 2.93817 -0.00005 0.00008 -0.00017 -0.00009 2.93808 R12 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06857 R13 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R14 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R15 2.93289 0.00083 0.00014 0.00306 0.00320 2.93609 R16 2.70170 -0.00042 -0.00044 -0.00194 -0.00237 2.69932 R17 2.06591 0.00068 -0.00001 0.00187 0.00185 2.06776 R18 2.70171 -0.00042 -0.00044 -0.00194 -0.00238 2.69933 R19 2.05505 -0.00040 0.00004 -0.00093 -0.00090 2.05415 R20 2.53010 0.00053 0.00013 0.00128 0.00140 2.53150 R21 2.05505 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R22 2.67032 -0.00014 -0.00044 -0.00136 -0.00181 2.66852 R23 2.67036 -0.00015 -0.00044 -0.00137 -0.00182 2.66854 R24 2.08071 0.00082 0.00021 0.00280 0.00301 2.08372 R25 2.07034 0.00081 0.00013 0.00255 0.00267 2.07301 A1 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A2 1.89936 0.00021 -0.00002 0.00140 0.00138 1.90074 A3 1.88708 -0.00026 0.00002 -0.00167 -0.00165 1.88542 A4 1.91905 -0.00010 0.00004 -0.00032 -0.00028 1.91877 A5 1.96511 0.00014 0.00009 0.00200 0.00210 1.96720 A6 1.85585 0.00005 -0.00014 0.00009 -0.00005 1.85580 A7 1.93467 -0.00004 0.00001 -0.00144 -0.00143 1.93323 A8 1.89944 0.00021 -0.00002 0.00136 0.00133 1.90077 A9 1.88706 -0.00025 0.00002 -0.00166 -0.00164 1.88542 A10 1.91906 -0.00010 0.00004 -0.00033 -0.00029 1.91877 A11 1.96510 0.00014 0.00009 0.00201 0.00211 1.96721 A12 1.85580 0.00005 -0.00014 0.00013 -0.00002 1.85578 A13 1.90169 0.00002 -0.00013 0.00081 0.00067 1.90236 A14 1.90320 -0.00006 0.00014 -0.00097 -0.00083 1.90236 A15 1.91041 0.00009 0.00003 0.00037 0.00040 1.91081 A16 1.86565 0.00006 0.00014 0.00102 0.00116 1.86681 A17 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A18 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A19 1.91043 0.00009 0.00003 0.00035 0.00038 1.91081 A20 1.90171 0.00003 -0.00014 0.00080 0.00066 1.90237 A21 1.90318 -0.00006 0.00014 -0.00096 -0.00082 1.90235 A22 1.94448 -0.00007 -0.00012 0.00032 0.00020 1.94467 A23 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A24 1.86561 0.00006 0.00014 0.00103 0.00118 1.86679 A25 1.91087 -0.00011 -0.00005 -0.00088 -0.00094 1.90993 A26 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A27 1.98346 0.00070 -0.00010 0.00573 0.00563 1.98909 A28 1.95346 0.00017 -0.00019 -0.00116 -0.00136 1.95210 A29 1.87029 -0.00020 0.00038 -0.00148 -0.00110 1.86919 A30 1.83309 -0.00040 -0.00008 -0.00171 -0.00179 1.83129 A31 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A32 1.91094 -0.00011 -0.00005 -0.00091 -0.00097 1.90997 A33 1.98334 0.00070 -0.00010 0.00579 0.00570 1.98903 A34 1.95345 0.00017 -0.00019 -0.00116 -0.00136 1.95209 A35 1.83311 -0.00041 -0.00008 -0.00173 -0.00181 1.83130 A36 1.87032 -0.00020 0.00038 -0.00149 -0.00111 1.86921 A37 2.12141 0.00024 0.00025 0.00223 0.00248 2.12390 A38 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A39 2.16538 -0.00029 -0.00032 -0.00259 -0.00291 2.16247 A40 1.99626 0.00005 0.00007 0.00037 0.00044 1.99671 A41 2.12141 0.00024 0.00025 0.00224 0.00249 2.12389 A42 2.16539 -0.00029 -0.00032 -0.00259 -0.00291 2.16247 A43 1.90096 0.00084 -0.00006 0.00365 0.00360 1.90455 A44 1.90096 0.00084 -0.00006 0.00365 0.00359 1.90455 A45 1.89346 -0.00081 0.00015 -0.00301 -0.00286 1.89059 A46 1.92767 0.00015 0.00018 0.00034 0.00051 1.92819 A47 1.90196 0.00033 0.00021 0.00259 0.00279 1.90475 A48 1.92759 0.00015 0.00018 0.00038 0.00056 1.92815 A49 1.90200 0.00033 0.00020 0.00257 0.00278 1.90477 A50 1.91073 -0.00014 -0.00089 -0.00279 -0.00368 1.90706 D1 -1.03446 0.00001 -0.00020 0.00198 0.00178 -1.03268 D2 0.99599 0.00006 -0.00003 0.00311 0.00308 0.99908 D3 3.11846 0.00002 0.00001 0.00085 0.00087 3.11933 D4 1.07809 0.00000 -0.00016 0.00159 0.00143 1.07952 D5 3.10855 0.00005 0.00001 0.00272 0.00273 3.11127 D6 -1.05217 0.00000 0.00005 0.00046 0.00051 -1.05165 D7 3.08694 0.00004 -0.00033 0.00155 0.00121 3.08816 D8 -1.16578 0.00009 -0.00016 0.00267 0.00251 -1.16327 D9 0.95669 0.00004 -0.00012 0.00042 0.00030 0.95698 D10 1.05340 -0.00015 -0.00005 -0.00104 -0.00109 1.05231 D11 -3.08126 -0.00011 -0.00030 -0.00341 -0.00371 -3.08497 D12 -0.99084 0.00002 0.00008 -0.00214 -0.00206 -0.99290 D13 -3.10769 -0.00013 -0.00003 -0.00213 -0.00216 -3.10984 D14 -0.95916 -0.00010 -0.00028 -0.00450 -0.00478 -0.96394 D15 1.13126 0.00004 0.00010 -0.00323 -0.00313 1.12813 D16 -0.97560 0.00001 0.00001 0.00017 0.00019 -0.97541 D17 1.17293 0.00005 -0.00023 -0.00220 -0.00244 1.17049 D18 -3.01984 0.00018 0.00014 -0.00093 -0.00079 -3.02063 D19 2.11664 -0.00006 -0.00006 0.00071 0.00065 2.11729 D20 -1.00851 -0.00004 0.00010 -0.00051 -0.00041 -1.00892 D21 -0.02670 0.00008 -0.00015 0.00241 0.00226 -0.02444 D22 3.13133 0.00011 0.00002 0.00118 0.00120 3.13253 D23 -2.12932 0.00009 -0.00015 0.00156 0.00141 -2.12791 D24 1.02872 0.00012 0.00001 0.00034 0.00035 1.02907 D25 -3.11846 -0.00002 -0.00002 -0.00085 -0.00087 -3.11934 D26 1.03443 -0.00001 0.00020 -0.00197 -0.00177 1.03266 D27 -0.99599 -0.00006 0.00002 -0.00311 -0.00309 -0.99908 D28 1.05211 0.00000 -0.00005 -0.00042 -0.00047 1.05164 D29 -1.07818 0.00000 0.00016 -0.00154 -0.00137 -1.07955 D30 -3.10860 -0.00005 -0.00001 -0.00268 -0.00269 -3.11129 D31 -0.95671 -0.00004 0.00012 -0.00039 -0.00028 -0.95699 D32 -3.08700 -0.00004 0.00033 -0.00151 -0.00118 -3.08818 D33 1.16577 -0.00009 0.00016 -0.00266 -0.00250 1.16327 D34 3.08151 0.00011 0.00029 0.00327 0.00356 3.08507 D35 -1.05319 0.00015 0.00005 0.00092 0.00096 -1.05223 D36 0.99110 -0.00002 -0.00009 0.00200 0.00192 0.99301 D37 0.95935 0.00009 0.00028 0.00439 0.00466 0.96402 D38 3.10785 0.00013 0.00003 0.00204 0.00206 3.10991 D39 -1.13105 -0.00004 -0.00010 0.00312 0.00302 -1.12803 D40 -1.17270 -0.00005 0.00023 0.00207 0.00230 -1.17040 D41 0.97580 -0.00001 -0.00002 -0.00029 -0.00030 0.97549 D42 3.02008 -0.00018 -0.00015 0.00080 0.00065 3.02073 D43 1.00851 0.00004 -0.00010 0.00053 0.00043 1.00894 D44 -2.11669 0.00007 0.00007 -0.00065 -0.00058 -2.11727 D45 -3.13136 -0.00010 -0.00002 -0.00114 -0.00116 -3.13252 D46 0.02662 -0.00007 0.00016 -0.00232 -0.00217 0.02446 D47 -1.02877 -0.00012 -0.00001 -0.00029 -0.00030 -1.02908 D48 2.12921 -0.00009 0.00016 -0.00147 -0.00131 2.12790 D49 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D50 2.10446 0.00005 -0.00023 0.00142 0.00119 2.10565 D51 -2.10172 0.00005 -0.00016 0.00192 0.00176 -2.09996 D52 -2.10438 -0.00005 0.00023 -0.00148 -0.00125 -2.10563 D53 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D54 2.07706 0.00000 0.00007 0.00046 0.00053 2.07759 D55 2.10177 -0.00005 0.00016 -0.00195 -0.00180 2.09997 D56 -2.07698 0.00000 -0.00007 -0.00051 -0.00058 -2.07756 D57 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D58 -0.00013 0.00000 0.00000 0.00007 0.00008 -0.00006 D59 -2.12331 0.00013 0.00017 0.00235 0.00252 -2.12079 D60 2.13636 0.00052 -0.00014 0.00569 0.00555 2.14191 D61 2.12296 -0.00013 -0.00016 -0.00216 -0.00233 2.12064 D62 -0.00022 0.00000 0.00000 0.00011 0.00012 -0.00010 D63 -2.02373 0.00038 -0.00030 0.00345 0.00315 -2.02058 D64 -2.13676 -0.00051 0.00015 -0.00548 -0.00533 -2.14209 D65 2.02325 -0.00038 0.00032 -0.00320 -0.00288 2.02036 D66 -0.00027 0.00000 0.00001 0.00014 0.00015 -0.00012 D67 -1.89047 0.00006 0.00024 -0.00261 -0.00238 -1.89285 D68 2.27942 -0.00010 0.00010 -0.00405 -0.00395 2.27547 D69 0.19937 0.00000 0.00018 -0.00114 -0.00096 0.19841 D70 1.89087 -0.00006 -0.00025 0.00240 0.00216 1.89302 D71 -0.19893 0.00000 -0.00019 0.00091 0.00072 -0.19820 D72 -2.27900 0.00010 -0.00011 0.00383 0.00372 -2.27528 D73 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D74 3.12473 -0.00002 -0.00017 0.00125 0.00108 3.12581 D75 -3.12468 0.00002 0.00017 -0.00132 -0.00115 -3.12583 D76 0.00005 0.00000 -0.00001 -0.00006 -0.00007 -0.00001 D77 -0.33320 0.00015 -0.00035 0.00237 0.00201 -0.33119 D78 1.78176 -0.00009 0.00007 0.00113 0.00119 1.78295 D79 -2.40184 0.00004 -0.00079 -0.00047 -0.00126 -2.40310 D80 0.33301 -0.00015 0.00035 -0.00227 -0.00191 0.33110 D81 -1.78199 0.00009 -0.00006 -0.00100 -0.00106 -1.78306 D82 2.40163 -0.00004 0.00080 0.00057 0.00137 2.40300 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027467 0.001800 NO RMS Displacement 0.004800 0.001200 NO Predicted change in Energy=-3.113429D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.017354 0.225520 0.004489 2 6 0 -3.017137 -2.365849 0.005936 3 6 0 -2.922323 -0.291959 1.466843 4 1 0 -2.013813 0.108161 1.928080 5 1 0 -3.769544 0.098949 2.038851 6 6 0 -2.922195 -1.846724 1.467707 7 1 0 -2.013628 -2.246185 1.929411 8 1 0 -3.769355 -2.237140 2.040143 9 1 0 -3.041359 -3.459290 -0.016536 10 1 0 -3.041761 1.318931 -0.019205 11 6 0 -1.792107 -1.847365 -0.792162 12 1 0 -1.819859 -2.255100 -1.807185 13 6 0 -1.792210 -0.293653 -0.792987 14 1 0 -1.819917 0.112990 -1.808453 15 6 0 -4.238986 -0.400816 -0.635982 16 1 0 -5.044526 0.205173 -1.042769 17 6 0 -4.238881 -1.740428 -0.635229 18 1 0 -5.044327 -2.347005 -1.041323 19 8 0 -0.533114 -2.214888 -0.226257 20 8 0 -0.533334 0.074650 -0.227322 21 6 0 0.074048 -1.069807 0.334301 22 1 0 -0.042136 -1.069286 1.430821 23 1 0 1.141978 -1.069836 0.083468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.591369 0.000000 3 C 1.554122 2.538554 0.000000 4 H 2.172803 3.289684 1.094636 0.000000 5 H 2.172658 3.282391 1.094435 1.759247 0.000000 6 C 2.538555 1.554117 1.554765 2.204241 2.197692 7 H 3.289699 2.172811 2.204245 2.354346 2.931701 8 H 3.282390 2.172647 2.197696 2.931710 2.336089 9 H 3.684948 1.093940 3.499509 4.190953 4.173240 10 H 1.093940 3.684948 2.194896 2.512879 2.500724 11 C 2.536284 1.551284 2.966442 3.357522 3.963967 12 H 3.296912 2.175580 3.973488 4.424345 4.912720 13 C 1.551285 2.536281 2.526656 2.759487 3.476104 14 H 2.175609 3.296966 3.479489 3.741564 4.313119 15 C 1.514887 2.401318 2.483410 3.432910 2.761318 16 H 2.281795 3.438057 3.324009 4.245065 3.336652 17 C 2.401315 1.514893 2.872297 3.865070 3.279374 18 H 3.438055 2.281799 3.875179 4.901960 4.134638 19 O 3.490026 2.499415 3.503221 3.497169 4.578104 20 O 2.499371 3.489946 2.951587 2.615091 3.950847 21 C 3.367999 3.367933 3.296352 2.878698 4.364022 22 H 3.544413 3.544291 2.983456 2.349714 3.953232 23 H 4.357089 4.357051 4.363182 3.840480 5.414114 6 7 8 9 10 6 C 0.000000 7 H 1.094638 0.000000 8 H 1.094435 1.759239 0.000000 9 H 2.194891 2.512880 2.500711 0.000000 10 H 3.499511 4.190968 4.173242 4.778221 0.000000 11 C 2.526678 2.759545 3.476116 2.181862 3.490634 12 H 3.479487 3.741628 4.313095 2.479629 4.178948 13 C 2.966418 3.357508 3.963947 3.490632 2.181867 14 H 3.973502 4.424348 4.912750 4.179003 2.479638 15 C 2.872298 3.865080 3.279372 3.342497 2.184329 16 H 3.875185 4.901974 4.134646 4.300479 2.509823 17 C 2.483405 3.432917 2.761303 2.184337 3.342493 18 H 3.323997 4.245063 3.336623 2.509830 4.300475 19 O 2.951739 2.615302 3.950990 2.807813 4.338669 20 O 3.503064 3.497005 4.577948 4.338589 2.807802 21 C 3.296313 2.878651 4.363979 3.941887 3.941992 22 H 2.983371 2.349566 3.953140 4.099060 4.099256 23 H 4.363161 3.840462 5.414090 4.818692 4.818757 11 12 13 14 15 11 C 0.000000 12 H 1.094207 0.000000 13 C 1.553713 2.208311 0.000000 14 H 2.208306 2.368090 1.094211 0.000000 15 C 2.846772 3.265311 2.454149 2.736892 0.000000 16 H 3.854081 4.127439 3.299815 3.315550 1.087011 17 C 2.454132 2.736792 2.846796 3.265424 1.339612 18 H 3.299796 3.315447 3.854114 4.127576 2.144884 19 O 1.428421 2.038790 2.365935 3.094871 4.146350 20 O 2.365946 3.094972 1.428423 2.038809 3.758315 21 C 2.314315 3.094797 2.314328 3.094756 4.471159 22 H 2.934187 3.879579 2.934226 3.879585 4.725682 23 H 3.159135 3.708354 3.159128 3.708270 5.469914 16 17 18 19 20 16 H 0.000000 17 C 2.144881 0.000000 18 H 2.552178 1.087010 0.000000 19 O 5.184228 3.758335 4.586157 0.000000 20 O 4.586158 4.146321 5.184214 2.289538 0.000000 21 C 5.451761 4.471138 5.451728 1.412119 1.412132 22 H 5.724228 4.725638 5.724157 2.073491 2.073476 23 H 6.416142 5.469904 6.416126 2.052560 2.052586 21 22 23 21 C 0.000000 22 H 1.102658 0.000000 23 H 1.096992 1.793736 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 0.797549 -1.295676 -0.028760 2 6 0 0.797480 1.295694 -0.028504 3 6 0 0.705925 -0.777519 1.433571 4 1 0 -0.201539 -1.177375 1.897091 5 1 0 1.554444 -1.168212 2.003801 6 6 0 0.705886 0.777247 1.433721 7 1 0 -0.201589 1.176971 1.897339 8 1 0 1.554389 1.167878 2.004018 9 1 0 0.821711 2.389123 -0.051536 10 1 0 0.821840 -2.389099 -0.052007 11 6 0 -0.429419 0.776913 -0.823531 12 1 0 -0.403990 1.184178 -1.838804 13 6 0 -0.429405 -0.776800 -0.823642 14 1 0 -0.404066 -1.183912 -1.838982 15 6 0 2.017733 -0.669704 -0.672340 16 1 0 2.822297 -1.275925 -1.080707 17 6 0 2.017704 0.669908 -0.672203 18 1 0 2.822244 1.276253 -1.080435 19 8 0 -1.687081 1.144767 -0.254888 20 8 0 -1.686992 -1.144772 -0.254901 21 6 0 -2.293011 -0.000021 0.307598 22 1 0 -2.174293 -0.000044 1.403846 23 1 0 -3.361517 -0.000047 0.059232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116249 1.1797070 1.0812208 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7342142006 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exoproductfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000065 -0.001512 0.000011 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876157 A.U. after 9 cycles NFock= 9 Conv=0.44D-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 -0.000165074 -0.000129897 -0.000054153 2 6 -0.000166552 0.000129488 -0.000055142 3 6 0.000079811 -0.000174941 -0.000143133 4 1 0.000135096 0.000010001 0.000079967 5 1 -0.000027972 0.000072259 0.000015294 6 6 0.000081083 0.000174352 -0.000141007 7 1 0.000134793 -0.000009353 0.000078822 8 1 -0.000028114 -0.000071502 0.000015675 9 1 0.000027661 -0.000069498 0.000037978 10 1 0.000028217 0.000069428 0.000038380 11 6 0.000173687 -0.000354692 0.000056617 12 1 0.000000638 -0.000109023 -0.000044913 13 6 0.000173377 0.000356418 0.000058120 14 1 -0.000000412 0.000109889 -0.000043071 15 6 0.000077171 -0.000005700 0.000005218 16 1 0.000060965 -0.000054413 0.000022575 17 6 0.000079454 0.000004019 0.000007124 18 1 0.000061014 0.000054521 0.000021583 19 8 -0.000258416 -0.000258336 -0.000145850 20 8 -0.000254051 0.000253218 -0.000149929 21 6 0.000053133 0.000004235 0.000596890 22 1 -0.000147277 -0.000001131 0.000007772 23 1 -0.000118233 0.000000657 -0.000264815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596890 RMS 0.000143950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328637 RMS 0.000089192 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= -2.57D-05 DEPred=-3.11D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6252D-02 Trust test= 8.25D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01281 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04521 0.04928 0.04931 Eigenvalues --- 0.05187 0.05198 0.05727 0.06549 0.06889 Eigenvalues --- 0.07447 0.07644 0.07762 0.07814 0.08128 Eigenvalues --- 0.08173 0.08872 0.09506 0.10262 0.10294 Eigenvalues --- 0.11818 0.11995 0.12223 0.14567 0.15987 Eigenvalues --- 0.16330 0.19028 0.21040 0.23989 0.24204 Eigenvalues --- 0.25495 0.25788 0.27744 0.27806 0.28325 Eigenvalues --- 0.30262 0.32561 0.32904 0.32939 0.32947 Eigenvalues --- 0.33053 0.33148 0.33158 0.33288 0.33479 Eigenvalues --- 0.33883 0.35276 0.36086 0.36218 0.36239 Eigenvalues --- 0.38291 0.39343 0.51072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82368060D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84510 0.16800 -0.01311 Iteration 1 RMS(Cart)= 0.00206567 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93687 -0.00003 -0.00007 -0.00003 -0.00011 2.93676 R2 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R3 2.93150 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R4 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R5 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R6 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R7 2.93150 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R8 2.86273 -0.00009 0.00012 -0.00054 -0.00042 2.86232 R9 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R10 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R11 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R12 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R13 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R14 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R15 2.93609 0.00033 -0.00043 0.00217 0.00174 2.93783 R16 2.69932 -0.00031 0.00017 -0.00078 -0.00061 2.69872 R17 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R18 2.69933 -0.00031 0.00017 -0.00078 -0.00061 2.69872 R19 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R20 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R21 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R22 2.66852 0.00023 0.00008 0.00035 0.00043 2.66895 R23 2.66854 0.00023 0.00008 0.00034 0.00043 2.66897 R24 2.08372 0.00002 -0.00037 0.00054 0.00017 2.08389 R25 2.07301 -0.00005 -0.00036 0.00034 -0.00002 2.07300 A1 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A2 1.90074 -0.00011 -0.00022 -0.00087 -0.00110 1.89965 A3 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A4 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A5 1.96720 0.00003 -0.00028 0.00076 0.00047 1.96767 A6 1.85580 0.00003 -0.00006 0.00048 0.00042 1.85622 A7 1.93323 0.00000 0.00022 -0.00060 -0.00038 1.93285 A8 1.90077 -0.00011 -0.00022 -0.00089 -0.00111 1.89966 A9 1.88542 0.00005 0.00026 0.00041 0.00067 1.88609 A10 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A11 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96767 A12 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85621 A13 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A14 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A15 1.91081 0.00003 -0.00005 0.00014 0.00009 1.91090 A16 1.86681 0.00000 -0.00012 0.00008 -0.00004 1.86677 A17 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A18 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93619 A19 1.91081 0.00003 -0.00005 0.00013 0.00008 1.91090 A20 1.90237 0.00002 -0.00016 0.00037 0.00021 1.90258 A21 1.90235 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A22 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A23 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A24 1.86679 0.00000 -0.00012 0.00008 -0.00003 1.86676 A25 1.90993 0.00006 0.00012 0.00026 0.00038 1.91032 A26 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A27 1.98909 -0.00018 -0.00092 -0.00031 -0.00123 1.98786 A28 1.95210 0.00000 0.00012 0.00084 0.00096 1.95307 A29 1.86919 0.00004 0.00034 -0.00002 0.00032 1.86951 A30 1.83129 0.00009 0.00024 -0.00040 -0.00016 1.83114 A31 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A32 1.90997 0.00006 0.00013 0.00024 0.00037 1.91034 A33 1.98903 -0.00018 -0.00093 -0.00028 -0.00120 1.98783 A34 1.95209 0.00000 0.00013 0.00084 0.00097 1.95306 A35 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A36 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A37 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A38 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A39 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A40 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A41 2.12389 0.00000 -0.00027 0.00040 0.00013 2.12402 A42 2.16247 -0.00002 0.00031 -0.00055 -0.00025 2.16223 A43 1.90455 -0.00019 -0.00058 0.00033 -0.00025 1.90430 A44 1.90455 -0.00019 -0.00058 0.00033 -0.00025 1.90430 A45 1.89059 0.00017 0.00051 -0.00057 -0.00006 1.89053 A46 1.92819 -0.00003 0.00000 0.00035 0.00034 1.92853 A47 1.90475 -0.00016 -0.00034 -0.00084 -0.00118 1.90357 A48 1.92815 -0.00003 -0.00001 0.00037 0.00036 1.92851 A49 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A50 1.90706 0.00022 0.00017 0.00149 0.00167 1.90872 D1 -1.03268 0.00002 -0.00037 0.00029 -0.00007 -1.03275 D2 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99890 D3 3.11933 0.00000 -0.00013 0.00028 0.00015 3.11948 D4 1.07952 -0.00006 -0.00029 -0.00085 -0.00115 1.07837 D5 3.11127 -0.00006 -0.00042 -0.00084 -0.00126 3.11002 D6 -1.05165 -0.00008 -0.00006 -0.00087 -0.00093 -1.05258 D7 3.08816 -0.00005 -0.00034 -0.00053 -0.00087 3.08729 D8 -1.16327 -0.00006 -0.00046 -0.00051 -0.00097 -1.16425 D9 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D10 1.05231 0.00005 0.00015 0.00055 0.00070 1.05301 D11 -3.08497 0.00008 0.00044 0.00153 0.00197 -3.08300 D12 -0.99290 0.00006 0.00036 0.00148 0.00183 -0.99107 D13 -3.10984 -0.00003 0.00032 -0.00085 -0.00053 -3.11037 D14 -0.96394 0.00000 0.00062 0.00012 0.00074 -0.96320 D15 1.12813 -0.00001 0.00053 0.00007 0.00060 1.12873 D16 -0.97541 0.00003 -0.00002 0.00026 0.00024 -0.97517 D17 1.17049 0.00006 0.00027 0.00124 0.00151 1.17201 D18 -3.02063 0.00005 0.00019 0.00119 0.00137 -3.01925 D19 2.11729 0.00006 -0.00013 0.00109 0.00096 2.11825 D20 -1.00892 0.00009 0.00011 0.00057 0.00068 -1.00824 D21 -0.02444 0.00001 -0.00042 0.00108 0.00067 -0.02378 D22 3.13253 0.00003 -0.00018 0.00057 0.00039 3.13292 D23 -2.12791 -0.00003 -0.00029 0.00052 0.00024 -2.12767 D24 1.02907 0.00000 -0.00005 0.00001 -0.00004 1.02903 D25 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D26 1.03266 -0.00002 0.00036 -0.00028 0.00008 1.03274 D27 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D28 1.05164 0.00008 0.00005 0.00089 0.00094 1.05257 D29 -1.07955 0.00006 0.00029 0.00088 0.00116 -1.07839 D30 -3.11129 0.00006 0.00041 0.00085 0.00126 -3.11003 D31 -0.95699 0.00008 0.00010 0.00055 0.00065 -0.95634 D32 -3.08818 0.00005 0.00033 0.00054 0.00088 -3.08730 D33 1.16327 0.00006 0.00046 0.00052 0.00098 1.16425 D34 3.08507 -0.00008 -0.00042 -0.00159 -0.00201 3.08305 D35 -1.05223 -0.00005 -0.00013 -0.00061 -0.00073 -1.05296 D36 0.99301 -0.00006 -0.00034 -0.00154 -0.00188 0.99113 D37 0.96402 0.00000 -0.00060 -0.00018 -0.00078 0.96324 D38 3.10991 0.00003 -0.00031 0.00081 0.00050 3.11041 D39 -1.12803 0.00001 -0.00051 -0.00013 -0.00064 -1.12868 D40 -1.17040 -0.00006 -0.00025 -0.00130 -0.00155 -1.17195 D41 0.97549 -0.00003 0.00004 -0.00031 -0.00027 0.97522 D42 3.02073 -0.00005 -0.00017 -0.00125 -0.00142 3.01932 D43 1.00894 -0.00009 -0.00011 -0.00058 -0.00069 1.00825 D44 -2.11727 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D45 -3.13252 -0.00003 0.00017 -0.00056 -0.00039 -3.13291 D46 0.02446 -0.00001 0.00041 -0.00108 -0.00067 0.02379 D47 -1.02908 0.00000 0.00004 0.00000 0.00004 -1.02903 D48 2.12790 0.00003 0.00028 -0.00051 -0.00024 2.12767 D49 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D50 2.10565 0.00004 -0.00029 0.00039 0.00010 2.10576 D51 -2.09996 0.00003 -0.00034 0.00044 0.00009 -2.09987 D52 -2.10563 -0.00004 0.00029 -0.00041 -0.00012 -2.10575 D53 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 D54 2.07759 -0.00001 -0.00005 0.00003 -0.00002 2.07757 D55 2.09997 -0.00004 0.00035 -0.00045 -0.00010 2.09987 D56 -2.07756 0.00001 0.00006 -0.00006 0.00000 -2.07756 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 -0.00006 0.00000 -0.00001 0.00003 0.00002 -0.00004 D59 -2.12079 -0.00006 -0.00031 -0.00059 -0.00090 -2.12169 D60 2.14191 -0.00017 -0.00092 -0.00073 -0.00165 2.14026 D61 2.12064 0.00006 0.00029 0.00068 0.00097 2.12160 D62 -0.00010 0.00000 -0.00002 0.00006 0.00004 -0.00005 D63 -2.02058 -0.00011 -0.00062 -0.00008 -0.00071 -2.02129 D64 -2.14209 0.00017 0.00089 0.00083 0.00172 -2.14036 D65 2.02036 0.00011 0.00059 0.00021 0.00080 2.02116 D66 -0.00012 0.00000 -0.00002 0.00007 0.00005 -0.00007 D67 -1.89285 0.00010 0.00047 0.00196 0.00243 -1.89042 D68 2.27547 0.00010 0.00066 0.00184 0.00249 2.27797 D69 0.19841 0.00003 0.00023 0.00109 0.00131 0.19972 D70 1.89302 -0.00010 -0.00044 -0.00206 -0.00250 1.89052 D71 -0.19820 -0.00003 -0.00020 -0.00120 -0.00140 -0.19960 D72 -2.27528 -0.00010 -0.00063 -0.00195 -0.00258 -2.27785 D73 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D74 3.12581 -0.00003 -0.00024 0.00054 0.00030 3.12610 D75 -3.12583 0.00003 0.00025 -0.00054 -0.00028 -3.12611 D76 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D77 -0.33119 -0.00008 -0.00047 -0.00184 -0.00230 -0.33349 D78 1.78295 -0.00003 -0.00016 -0.00153 -0.00169 1.78126 D79 -2.40310 0.00011 -0.00016 -0.00001 -0.00017 -2.40327 D80 0.33110 0.00008 0.00045 0.00188 0.00234 0.33344 D81 -1.78306 0.00003 0.00014 0.00160 0.00173 -1.78132 D82 2.40300 -0.00011 0.00014 0.00006 0.00021 2.40321 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012621 0.001800 NO RMS Displacement 0.002066 0.001200 NO Predicted change in Energy=-3.879871D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.017505 0.225546 0.003702 2 6 0 -3.017302 -2.365881 0.005140 3 6 0 -2.919960 -0.292045 1.465791 4 1 0 -2.010393 0.107815 1.925722 5 1 0 -3.766193 0.099293 2.039137 6 6 0 -2.919837 -1.846655 1.466651 7 1 0 -2.010212 -2.245864 1.927035 8 1 0 -3.766009 -2.237493 2.040430 9 1 0 -3.041393 -3.459468 -0.016797 10 1 0 -3.041769 1.319104 -0.019444 11 6 0 -1.792477 -1.847830 -0.793287 12 1 0 -1.819529 -2.256608 -1.808083 13 6 0 -1.792582 -0.293198 -0.794124 14 1 0 -1.819635 0.114477 -1.809365 15 6 0 -4.239355 -0.400857 -0.635774 16 1 0 -5.045102 0.204845 -1.042233 17 6 0 -4.239253 -1.740379 -0.635028 18 1 0 -5.044908 -2.346657 -1.040808 19 8 0 -0.534529 -2.215048 -0.225672 20 8 0 -0.534724 0.074810 -0.226818 21 6 0 0.070691 -1.069791 0.337199 22 1 0 -0.048815 -1.069240 1.433452 23 1 0 1.138952 -1.069834 0.087815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.591428 0.000000 3 C 1.554066 2.538458 0.000000 4 H 2.173085 3.289631 1.094869 0.000000 5 H 2.172434 3.282540 1.094524 1.759480 0.000000 6 C 2.538460 1.554063 1.554610 2.204039 2.197901 7 H 3.289638 2.173089 2.204041 2.353679 2.931859 8 H 3.282542 2.172430 2.197903 2.931862 2.336786 9 H 3.685149 1.094072 3.499340 4.190686 4.173366 10 H 1.094072 3.685149 2.194667 2.512893 2.500097 11 C 2.536686 1.551148 2.965656 3.356344 3.963517 12 H 3.298303 2.175863 3.973500 4.423599 4.913336 13 C 1.551148 2.536686 2.525509 2.757865 3.475135 14 H 2.175877 3.298334 3.478882 3.739961 4.312805 15 C 1.514670 2.401147 2.483791 3.433407 2.762098 16 H 2.281569 3.437673 3.324652 4.245896 3.337903 17 C 2.401146 1.514673 2.872568 3.865369 3.280143 18 H 3.437673 2.281570 3.875548 4.902348 4.135680 19 O 3.489167 2.498037 3.499895 3.493188 4.574843 20 O 2.498012 3.489122 2.947687 2.610003 3.946840 21 C 3.365424 3.365385 3.289772 2.870727 4.357181 22 H 3.540308 3.540235 2.974651 2.339995 3.943503 23 H 4.354448 4.354425 4.356436 3.831857 5.406936 6 7 8 9 10 6 C 0.000000 7 H 1.094870 0.000000 8 H 1.094524 1.759475 0.000000 9 H 2.194667 2.512898 2.500095 0.000000 10 H 3.499340 4.190691 4.173367 4.778573 0.000000 11 C 2.525523 2.757897 3.475143 2.181767 3.491280 12 H 3.478882 3.739998 4.312795 2.479623 4.180768 13 C 2.965643 3.356333 3.963508 3.491279 2.181770 14 H 3.973508 4.423597 4.913355 4.180798 2.479628 15 C 2.872569 3.865375 3.280146 3.342656 2.184569 16 H 3.875552 4.902355 4.135687 4.300414 2.510182 17 C 2.483789 3.433411 2.762094 2.184571 3.342656 18 H 3.324647 4.245896 3.337893 2.510183 4.300414 19 O 2.947773 2.610122 3.946921 2.806524 4.338089 20 O 3.499804 3.493089 4.574752 4.338043 2.806519 21 C 3.289748 2.870694 4.357154 3.939662 3.939724 22 H 2.974599 2.339902 3.943446 4.095355 4.095470 23 H 4.356422 3.831841 5.406919 4.816282 4.816322 11 12 13 14 15 11 C 0.000000 12 H 1.094369 0.000000 13 C 1.554631 2.209936 0.000000 14 H 2.209932 2.371085 1.094369 0.000000 15 C 2.847061 3.267059 2.454254 2.738235 0.000000 16 H 3.854221 4.129115 3.299772 3.316669 1.086881 17 C 2.454243 2.738177 2.847076 3.267126 1.339522 18 H 3.299758 3.316608 3.854241 4.129195 2.144553 19 O 1.428099 2.038867 2.366292 3.096169 4.145505 20 O 2.366299 3.096229 1.428101 2.038878 3.757365 21 C 2.314031 3.095756 2.314038 3.095732 4.468853 22 H 2.933415 3.879797 2.933438 3.879800 4.721129 23 H 3.158305 3.708837 3.158301 3.708789 5.467842 16 17 18 19 20 16 H 0.000000 17 C 2.144552 0.000000 18 H 2.551503 1.086881 0.000000 19 O 5.183427 3.757375 4.585334 0.000000 20 O 4.585337 4.145489 5.183420 2.289858 0.000000 21 C 5.449667 4.468841 5.449647 1.412349 1.412357 22 H 5.719719 4.721102 5.719676 2.074003 2.073995 23 H 6.414385 5.467835 6.414373 2.051908 2.051924 21 22 23 21 C 0.000000 22 H 1.102748 0.000000 23 H 1.096984 1.794863 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 0.797460 -1.295709 -0.028458 2 6 0 0.797421 1.295719 -0.028308 3 6 0 0.701542 -0.777385 1.433479 4 1 0 -0.207547 -1.176959 1.894601 5 1 0 1.548376 -1.168491 2.006096 6 6 0 0.701518 0.777225 1.433567 7 1 0 -0.207579 1.176720 1.894745 8 1 0 1.548340 1.168295 2.006228 9 1 0 0.821556 2.389293 -0.050815 10 1 0 0.821630 -2.389280 -0.051087 11 6 0 -0.428308 0.777348 -0.825140 12 1 0 -0.402337 1.185620 -1.840168 13 6 0 -0.428301 -0.777284 -0.825205 14 1 0 -0.402382 -1.185465 -1.840271 15 6 0 2.018650 -0.669701 -0.669578 16 1 0 2.823915 -1.275655 -1.076615 17 6 0 2.018633 0.669821 -0.669498 18 1 0 2.823882 1.275847 -1.076458 19 8 0 -1.685612 1.144928 -0.256336 20 8 0 -1.685562 -1.144930 -0.256343 21 6 0 -2.290290 -0.000011 0.307765 22 1 0 -2.169587 -0.000024 1.403888 23 1 0 -3.358822 -0.000025 0.059547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115083 1.1809876 1.0821752 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8652995568 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exoproductfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000586 0.000003 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879982 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071426 -0.000033149 -0.000025869 2 6 -0.000071863 0.000032530 -0.000026840 3 6 -0.000003003 -0.000059452 0.000021100 4 1 -0.000043253 0.000008863 -0.000009535 5 1 0.000010326 0.000010970 0.000020330 6 6 -0.000002427 0.000059393 0.000022375 7 1 -0.000043355 -0.000008687 -0.000010181 8 1 0.000010273 -0.000010645 0.000020265 9 1 0.000000121 0.000013356 0.000003738 10 1 0.000000292 -0.000013264 0.000003680 11 6 0.000052810 -0.000087156 -0.000020349 12 1 0.000019680 0.000014128 0.000027454 13 6 0.000052346 0.000087646 -0.000019084 14 1 0.000019292 -0.000013276 0.000027990 15 6 0.000068991 0.000046027 0.000037757 16 1 0.000000622 0.000008863 -0.000004354 17 6 0.000069883 -0.000046492 0.000038824 18 1 0.000000642 -0.000008768 -0.000004740 19 8 -0.000073192 -0.000091412 -0.000082913 20 8 -0.000070785 0.000088032 -0.000085111 21 6 0.000227595 0.000002601 0.000207832 22 1 -0.000059802 -0.000000623 -0.000116110 23 1 -0.000093767 0.000000516 -0.000026259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227595 RMS 0.000057864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109731 RMS 0.000024777 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.83D-06 DEPred=-3.88D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2850D-02 Trust test= 9.86D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01258 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05185 0.05195 0.05827 0.06550 0.06911 Eigenvalues --- 0.07442 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08773 0.08874 0.09288 0.10261 0.10341 Eigenvalues --- 0.11814 0.11992 0.12223 0.14559 0.15988 Eigenvalues --- 0.16321 0.19028 0.20661 0.23367 0.24201 Eigenvalues --- 0.25474 0.25788 0.27742 0.27806 0.28775 Eigenvalues --- 0.29796 0.32401 0.32904 0.32934 0.32942 Eigenvalues --- 0.33154 0.33158 0.33288 0.33356 0.33851 Eigenvalues --- 0.34717 0.35321 0.36082 0.36218 0.36711 Eigenvalues --- 0.37064 0.39339 0.51074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.00651485D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01479 -0.01480 -0.00795 0.00796 Iteration 1 RMS(Cart)= 0.00021750 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R2 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R3 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R4 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R5 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R7 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R8 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R9 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R10 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R11 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R12 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R13 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R14 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R15 2.93783 0.00007 -0.00001 0.00034 0.00033 2.93816 R16 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R17 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R18 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R19 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R20 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R21 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R22 2.66895 0.00009 0.00013 0.00019 0.00032 2.66927 R23 2.66897 0.00009 0.00013 0.00018 0.00031 2.66928 R24 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R25 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 A1 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93275 A2 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A3 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A4 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A5 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A6 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85615 A7 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A8 1.89966 0.00004 -0.00001 0.00025 0.00023 1.89990 A9 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A10 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A11 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A12 1.85621 0.00000 0.00005 -0.00012 -0.00007 1.85614 A13 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A14 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A15 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A16 1.86677 -0.00001 -0.00004 -0.00020 -0.00024 1.86653 A17 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A18 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A19 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A20 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A21 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A22 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A23 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A24 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A25 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A26 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A27 1.98786 0.00001 0.00001 0.00010 0.00011 1.98797 A28 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A29 1.86951 -0.00002 -0.00010 -0.00007 -0.00017 1.86934 A30 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A31 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A32 1.91034 0.00001 0.00002 0.00009 0.00011 1.91045 A33 1.98783 0.00001 0.00001 0.00012 0.00012 1.98795 A34 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A35 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A36 1.86952 -0.00002 -0.00010 -0.00008 -0.00018 1.86934 A37 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A38 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A39 2.16223 0.00000 0.00008 -0.00004 0.00005 2.16227 A40 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A41 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A42 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A43 1.90430 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A44 1.90430 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A45 1.89053 0.00000 -0.00004 0.00003 -0.00001 1.89052 A46 1.92853 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A47 1.90357 -0.00001 -0.00007 -0.00006 -0.00013 1.90344 A48 1.92851 -0.00002 -0.00004 -0.00018 -0.00023 1.92828 A49 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A50 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 D1 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03270 D2 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D3 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D4 1.07837 0.00001 0.00003 0.00008 0.00011 1.07848 D5 3.11002 -0.00001 -0.00002 -0.00013 -0.00016 3.10986 D6 -1.05258 -0.00001 -0.00003 0.00002 0.00000 -1.05259 D7 3.08729 0.00001 0.00008 0.00005 0.00013 3.08742 D8 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D9 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D10 1.05301 -0.00001 0.00002 -0.00010 -0.00007 1.05294 D11 -3.08300 -0.00001 0.00011 -0.00018 -0.00007 -3.08307 D12 -0.99107 -0.00002 0.00000 -0.00014 -0.00013 -0.99120 D13 -3.11037 0.00000 0.00000 -0.00006 -0.00006 -3.11044 D14 -0.96320 0.00000 0.00009 -0.00014 -0.00006 -0.96325 D15 1.12873 -0.00001 -0.00002 -0.00010 -0.00012 1.12861 D16 -0.97517 0.00000 0.00000 -0.00013 -0.00013 -0.97530 D17 1.17201 -0.00001 0.00009 -0.00021 -0.00012 1.17189 D18 -3.01925 -0.00002 -0.00002 -0.00017 -0.00018 -3.01944 D19 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D20 -1.00824 -0.00001 -0.00002 -0.00002 -0.00004 -1.00827 D21 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D22 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D23 -2.12767 0.00002 0.00004 0.00028 0.00032 -2.12735 D24 1.02903 0.00002 0.00000 0.00020 0.00020 1.02922 D25 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D26 1.03274 0.00000 -0.00005 0.00000 -0.00005 1.03269 D27 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D28 1.05257 0.00001 0.00003 -0.00002 0.00001 1.05258 D29 -1.07839 -0.00001 -0.00003 -0.00007 -0.00010 -1.07849 D30 -3.11003 0.00001 0.00002 0.00014 0.00016 -3.10987 D31 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D32 -3.08730 -0.00001 -0.00008 -0.00005 -0.00013 -3.08743 D33 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D34 3.08305 0.00001 -0.00011 0.00015 0.00004 3.08309 D35 -1.05296 0.00001 -0.00002 0.00007 0.00005 -1.05291 D36 0.99113 0.00002 0.00000 0.00010 0.00010 0.99123 D37 0.96324 0.00000 -0.00009 0.00012 0.00003 0.96327 D38 3.11041 0.00000 0.00000 0.00004 0.00004 3.11045 D39 -1.12868 0.00001 0.00002 0.00007 0.00009 -1.12859 D40 -1.17195 0.00001 -0.00009 0.00018 0.00009 -1.17186 D41 0.97522 0.00000 0.00000 0.00010 0.00010 0.97532 D42 3.01932 0.00002 0.00002 0.00013 0.00015 3.01947 D43 1.00825 0.00001 0.00002 0.00001 0.00003 1.00827 D44 -2.11824 0.00001 -0.00003 -0.00006 -0.00010 -2.11834 D45 -3.13291 0.00000 0.00000 -0.00011 -0.00011 -3.13302 D46 0.02379 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D47 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D48 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12734 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.10576 0.00000 0.00006 -0.00007 -0.00001 2.10575 D51 -2.09987 -0.00001 0.00004 -0.00021 -0.00016 -2.10003 D52 -2.10575 0.00000 -0.00006 0.00007 0.00000 -2.10574 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D54 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D55 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10004 D56 -2.07756 0.00001 0.00002 0.00014 0.00016 -2.07740 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D59 -2.12169 0.00000 -0.00006 0.00001 -0.00005 -2.12174 D60 2.14026 0.00001 0.00001 0.00012 0.00013 2.14039 D61 2.12160 0.00000 0.00006 0.00004 0.00010 2.12170 D62 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00003 D63 -2.02129 0.00001 0.00007 0.00014 0.00021 -2.02108 D64 -2.14036 -0.00001 -0.00001 -0.00006 -0.00008 -2.14044 D65 2.02116 -0.00001 -0.00007 -0.00007 -0.00014 2.02102 D66 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D67 -1.89042 0.00001 -0.00003 0.00030 0.00028 -1.89014 D68 2.27797 0.00000 0.00001 0.00016 0.00017 2.27814 D69 0.19972 0.00000 -0.00003 0.00026 0.00023 0.19995 D70 1.89052 -0.00001 0.00003 -0.00036 -0.00033 1.89019 D71 -0.19960 0.00000 0.00003 -0.00032 -0.00029 -0.19989 D72 -2.27785 0.00000 -0.00001 -0.00022 -0.00023 -2.27809 D73 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D74 3.12610 0.00000 0.00005 0.00008 0.00013 3.12624 D75 -3.12611 0.00000 -0.00005 -0.00007 -0.00012 -3.12624 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.33349 0.00001 0.00006 -0.00048 -0.00042 -0.33391 D78 1.78126 -0.00004 -0.00004 -0.00080 -0.00085 1.78042 D79 -2.40327 0.00002 0.00021 -0.00038 -0.00017 -2.40343 D80 0.33344 0.00000 -0.00006 0.00051 0.00044 0.33389 D81 -1.78132 0.00004 0.00004 0.00083 0.00088 -1.78045 D82 2.40321 -0.00002 -0.00021 0.00041 0.00020 2.40341 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001344 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-2.350279D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5541 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0941 -DE/DX = 0.0 ! ! R3 R(1,13) 1.5511 -DE/DX = 0.0 ! ! R4 R(1,15) 1.5147 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.5541 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,11) 1.5511 -DE/DX = 0.0 ! ! R8 R(2,17) 1.5147 -DE/DX = -0.0001 ! ! R9 R(3,4) 1.0949 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0945 -DE/DX = 0.0 ! ! R11 R(3,6) 1.5546 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0949 -DE/DX = 0.0 ! ! R13 R(6,8) 1.0945 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0944 -DE/DX = 0.0 ! ! R15 R(11,13) 1.5546 -DE/DX = 0.0001 ! ! R16 R(11,19) 1.4281 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0944 -DE/DX = 0.0 ! ! R18 R(13,20) 1.4281 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3395 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0869 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4123 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.1027 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.097 -DE/DX = -0.0001 ! ! A1 A(3,1,10) 110.7442 -DE/DX = 0.0 ! ! A2 A(3,1,13) 108.8417 -DE/DX = 0.0 ! ! A3 A(3,1,15) 108.0651 -DE/DX = 0.0 ! ! A4 A(10,1,13) 109.9318 -DE/DX = 0.0 ! ! A5 A(10,1,15) 112.7394 -DE/DX = 0.0 ! ! A6 A(13,1,15) 106.3538 -DE/DX = 0.0 ! ! A7 A(6,2,9) 110.7443 -DE/DX = 0.0 ! ! A8 A(6,2,11) 108.8427 -DE/DX = 0.0 ! ! A9 A(6,2,17) 108.065 -DE/DX = 0.0 ! ! A10 A(9,2,11) 109.9316 -DE/DX = 0.0 ! ! A11 A(9,2,17) 112.7394 -DE/DX = 0.0 ! ! A12 A(11,2,17) 106.353 -DE/DX = 0.0 ! ! A13 A(1,3,4) 109.0095 -DE/DX = 0.0 ! ! A14 A(1,3,5) 108.9788 -DE/DX = 0.0 ! ! A15 A(1,3,6) 109.4863 -DE/DX = 0.0 ! ! A16 A(4,3,5) 106.9579 -DE/DX = 0.0 ! ! A17 A(4,3,6) 111.4024 -DE/DX = 0.0 ! ! A18 A(5,3,6) 110.9353 -DE/DX = 0.0 ! ! A19 A(2,6,3) 109.4864 -DE/DX = 0.0 ! ! A20 A(2,6,7) 109.01 -DE/DX = 0.0 ! ! A21 A(2,6,8) 108.9787 -DE/DX = 0.0 ! ! A22 A(3,6,7) 111.4024 -DE/DX = 0.0 ! ! A23 A(3,6,8) 110.9353 -DE/DX = 0.0 ! ! A24 A(7,6,8) 106.9574 -DE/DX = 0.0 ! ! A25 A(2,11,12) 109.4531 -DE/DX = 0.0 ! ! A26 A(2,11,13) 109.5241 -DE/DX = 0.0 ! ! A27 A(2,11,19) 113.8961 -DE/DX = 0.0 ! ! A28 A(12,11,13) 111.9025 -DE/DX = 0.0 ! ! A29 A(12,11,19) 107.1149 -DE/DX = 0.0 ! ! A30 A(13,11,19) 104.9165 -DE/DX = 0.0 ! ! A31 A(1,13,11) 109.5241 -DE/DX = 0.0 ! ! A32 A(1,13,14) 109.4542 -DE/DX = 0.0 ! ! A33 A(1,13,20) 113.8943 -DE/DX = 0.0 ! ! A34 A(11,13,14) 111.9021 -DE/DX = 0.0 ! ! A35 A(11,13,20) 104.9169 -DE/DX = 0.0 ! ! A36 A(14,13,20) 107.1156 -DE/DX = 0.0 ! ! A37 A(1,15,16) 121.6976 -DE/DX = 0.0 ! ! A38 A(1,15,17) 114.4098 -DE/DX = 0.0 ! ! A39 A(16,15,17) 123.8864 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.4097 -DE/DX = 0.0 ! ! A41 A(2,17,18) 121.6976 -DE/DX = 0.0 ! ! A42 A(15,17,18) 123.8866 -DE/DX = 0.0 ! ! A43 A(11,19,21) 109.1084 -DE/DX = 0.0 ! ! A44 A(13,20,21) 109.1084 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3196 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.4967 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.0666 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4955 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.0673 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3618 -DE/DX = 0.0001 ! ! D1 D(10,1,3,4) -59.1723 -DE/DX = 0.0 ! ! D2 D(10,1,3,5) 57.2325 -DE/DX = 0.0 ! ! D3 D(10,1,3,6) 178.733 -DE/DX = 0.0 ! ! D4 D(13,1,3,4) 61.7862 -DE/DX = 0.0 ! ! D5 D(13,1,3,5) 178.191 -DE/DX = 0.0 ! ! D6 D(13,1,3,6) -60.3085 -DE/DX = 0.0 ! ! D7 D(15,1,3,4) 176.8888 -DE/DX = 0.0 ! ! D8 D(15,1,3,5) -66.7064 -DE/DX = 0.0 ! ! D9 D(15,1,3,6) 54.7941 -DE/DX = 0.0 ! ! D10 D(3,1,13,11) 60.3332 -DE/DX = 0.0 ! ! D11 D(3,1,13,14) -176.6428 -DE/DX = 0.0 ! ! D12 D(3,1,13,20) -56.7842 -DE/DX = 0.0 ! ! D13 D(10,1,13,11) -178.2113 -DE/DX = 0.0 ! ! D14 D(10,1,13,14) -55.1872 -DE/DX = 0.0 ! ! D15 D(10,1,13,20) 64.6714 -DE/DX = 0.0 ! ! D16 D(15,1,13,11) -55.8731 -DE/DX = 0.0 ! ! D17 D(15,1,13,14) 67.151 -DE/DX = 0.0 ! ! D18 D(15,1,13,20) -172.9904 -DE/DX = 0.0 ! ! D19 D(3,1,15,16) 121.3667 -DE/DX = 0.0 ! ! D20 D(3,1,15,17) -57.7678 -DE/DX = 0.0 ! ! D21 D(10,1,15,16) -1.3623 -DE/DX = 0.0 ! ! D22 D(10,1,15,17) 179.5032 -DE/DX = 0.0 ! ! D23 D(13,1,15,16) -121.9066 -DE/DX = 0.0 ! ! D24 D(13,1,15,17) 58.959 -DE/DX = 0.0 ! ! D25 D(9,2,6,3) -178.733 -DE/DX = 0.0 ! ! D26 D(9,2,6,7) 59.1718 -DE/DX = 0.0 ! ! D27 D(9,2,6,8) -57.2325 -DE/DX = 0.0 ! ! D28 D(11,2,6,3) 60.308 -DE/DX = 0.0 ! ! D29 D(11,2,6,7) -61.7871 -DE/DX = 0.0 ! ! D30 D(11,2,6,8) -178.1915 -DE/DX = 0.0 ! ! D31 D(17,2,6,3) -54.7941 -DE/DX = 0.0 ! ! D32 D(17,2,6,7) -176.8893 -DE/DX = 0.0 ! ! D33 D(17,2,6,8) 66.7064 -DE/DX = 0.0 ! ! D34 D(6,2,11,12) 176.6459 -DE/DX = 0.0 ! ! D35 D(6,2,11,13) -60.3302 -DE/DX = 0.0 ! ! D36 D(6,2,11,19) 56.7878 -DE/DX = 0.0 ! ! D37 D(9,2,11,12) 55.1897 -DE/DX = 0.0 ! ! D38 D(9,2,11,13) 178.2135 -DE/DX = 0.0 ! ! D39 D(9,2,11,19) -64.6684 -DE/DX = 0.0 ! ! D40 D(17,2,11,12) -67.1479 -DE/DX = 0.0 ! ! D41 D(17,2,11,13) 55.876 -DE/DX = 0.0 ! ! D42 D(17,2,11,19) 172.994 -DE/DX = 0.0 ! ! D43 D(6,2,17,15) 57.7683 -DE/DX = 0.0 ! ! D44 D(6,2,17,18) -121.3662 -DE/DX = 0.0 ! ! D45 D(9,2,17,15) -179.5026 -DE/DX = 0.0 ! ! D46 D(9,2,17,18) 1.3629 -DE/DX = 0.0 ! ! D47 D(11,2,17,15) -58.9592 -DE/DX = 0.0 ! ! D48 D(11,2,17,18) 121.9063 -DE/DX = 0.0 ! ! D49 D(1,3,6,2) 0.0 -DE/DX = 0.0 ! ! D50 D(1,3,6,7) 120.6509 -DE/DX = 0.0 ! ! D51 D(1,3,6,8) -120.3136 -DE/DX = 0.0 ! ! D52 D(4,3,6,2) -120.6503 -DE/DX = 0.0 ! ! D53 D(4,3,6,7) 0.0006 -DE/DX = 0.0 ! ! D54 D(4,3,6,8) 119.0361 -DE/DX = 0.0 ! ! D55 D(5,3,6,2) 120.3136 -DE/DX = 0.0 ! ! D56 D(5,3,6,7) -119.0354 -DE/DX = 0.0 ! ! D57 D(5,3,6,8) 0.0 -DE/DX = 0.0 ! ! D58 D(2,11,13,1) -0.002 -DE/DX = 0.0 ! ! D59 D(2,11,13,14) -121.564 -DE/DX = 0.0 ! ! D60 D(2,11,13,20) 122.6279 -DE/DX = 0.0 ! ! D61 D(12,11,13,1) 121.5589 -DE/DX = 0.0 ! ! D62 D(12,11,13,14) -0.0031 -DE/DX = 0.0 ! ! D63 D(12,11,13,20) -115.8112 -DE/DX = 0.0 ! ! D64 D(19,11,13,1) -122.6339 -DE/DX = 0.0 ! ! D65 D(19,11,13,14) 115.8041 -DE/DX = 0.0 ! ! D66 D(19,11,13,20) -0.004 -DE/DX = 0.0 ! ! D67 D(2,11,19,21) -108.313 -DE/DX = 0.0 ! ! D68 D(12,11,19,21) 130.5179 -DE/DX = 0.0 ! ! D69 D(13,11,19,21) 11.4431 -DE/DX = 0.0 ! ! D70 D(1,13,20,21) 108.3188 -DE/DX = 0.0 ! ! D71 D(11,13,20,21) -11.4365 -DE/DX = 0.0 ! ! D72 D(14,13,20,21) -130.5113 -DE/DX = 0.0 ! ! D73 D(1,15,17,2) -0.0003 -DE/DX = 0.0 ! ! D74 D(1,15,17,18) 179.1126 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -179.1132 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0003 -DE/DX = 0.0 ! ! D77 D(11,19,21,20) -19.1076 -DE/DX = 0.0 ! ! D78 D(11,19,21,22) 102.0588 -DE/DX = 0.0 ! ! D79 D(11,19,21,23) -137.697 -DE/DX = 0.0 ! ! D80 D(13,20,21,19) 19.1048 -DE/DX = 0.0 ! ! D81 D(13,20,21,22) -102.0624 -DE/DX = 0.0 ! ! D82 D(13,20,21,23) 137.6938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.017505 0.225546 0.003702 2 6 0 -3.017302 -2.365881 0.005140 3 6 0 -2.919960 -0.292045 1.465791 4 1 0 -2.010393 0.107815 1.925722 5 1 0 -3.766193 0.099293 2.039137 6 6 0 -2.919837 -1.846655 1.466651 7 1 0 -2.010212 -2.245864 1.927035 8 1 0 -3.766009 -2.237493 2.040430 9 1 0 -3.041393 -3.459468 -0.016797 10 1 0 -3.041769 1.319104 -0.019444 11 6 0 -1.792477 -1.847830 -0.793287 12 1 0 -1.819529 -2.256608 -1.808083 13 6 0 -1.792582 -0.293198 -0.794124 14 1 0 -1.819635 0.114477 -1.809365 15 6 0 -4.239355 -0.400857 -0.635774 16 1 0 -5.045102 0.204845 -1.042233 17 6 0 -4.239253 -1.740379 -0.635028 18 1 0 -5.044908 -2.346657 -1.040808 19 8 0 -0.534529 -2.215048 -0.225672 20 8 0 -0.534724 0.074810 -0.226818 21 6 0 0.070691 -1.069791 0.337199 22 1 0 -0.048815 -1.069240 1.433452 23 1 0 1.138952 -1.069834 0.087815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.591428 0.000000 3 C 1.554066 2.538458 0.000000 4 H 2.173085 3.289631 1.094869 0.000000 5 H 2.172434 3.282540 1.094524 1.759480 0.000000 6 C 2.538460 1.554063 1.554610 2.204039 2.197901 7 H 3.289638 2.173089 2.204041 2.353679 2.931859 8 H 3.282542 2.172430 2.197903 2.931862 2.336786 9 H 3.685149 1.094072 3.499340 4.190686 4.173366 10 H 1.094072 3.685149 2.194667 2.512893 2.500097 11 C 2.536686 1.551148 2.965656 3.356344 3.963517 12 H 3.298303 2.175863 3.973500 4.423599 4.913336 13 C 1.551148 2.536686 2.525509 2.757865 3.475135 14 H 2.175877 3.298334 3.478882 3.739961 4.312805 15 C 1.514670 2.401147 2.483791 3.433407 2.762098 16 H 2.281569 3.437673 3.324652 4.245896 3.337903 17 C 2.401146 1.514673 2.872568 3.865369 3.280143 18 H 3.437673 2.281570 3.875548 4.902348 4.135680 19 O 3.489167 2.498037 3.499895 3.493188 4.574843 20 O 2.498012 3.489122 2.947687 2.610003 3.946840 21 C 3.365424 3.365385 3.289772 2.870727 4.357181 22 H 3.540308 3.540235 2.974651 2.339995 3.943503 23 H 4.354448 4.354425 4.356436 3.831857 5.406936 6 7 8 9 10 6 C 0.000000 7 H 1.094870 0.000000 8 H 1.094524 1.759475 0.000000 9 H 2.194667 2.512898 2.500095 0.000000 10 H 3.499340 4.190691 4.173367 4.778573 0.000000 11 C 2.525523 2.757897 3.475143 2.181767 3.491280 12 H 3.478882 3.739998 4.312795 2.479623 4.180768 13 C 2.965643 3.356333 3.963508 3.491279 2.181770 14 H 3.973508 4.423597 4.913355 4.180798 2.479628 15 C 2.872569 3.865375 3.280146 3.342656 2.184569 16 H 3.875552 4.902355 4.135687 4.300414 2.510182 17 C 2.483789 3.433411 2.762094 2.184571 3.342656 18 H 3.324647 4.245896 3.337893 2.510183 4.300414 19 O 2.947773 2.610122 3.946921 2.806524 4.338089 20 O 3.499804 3.493089 4.574752 4.338043 2.806519 21 C 3.289748 2.870694 4.357154 3.939662 3.939724 22 H 2.974599 2.339902 3.943446 4.095355 4.095470 23 H 4.356422 3.831841 5.406919 4.816282 4.816322 11 12 13 14 15 11 C 0.000000 12 H 1.094369 0.000000 13 C 1.554631 2.209936 0.000000 14 H 2.209932 2.371085 1.094369 0.000000 15 C 2.847061 3.267059 2.454254 2.738235 0.000000 16 H 3.854221 4.129115 3.299772 3.316669 1.086881 17 C 2.454243 2.738177 2.847076 3.267126 1.339522 18 H 3.299758 3.316608 3.854241 4.129195 2.144553 19 O 1.428099 2.038867 2.366292 3.096169 4.145505 20 O 2.366299 3.096229 1.428101 2.038878 3.757365 21 C 2.314031 3.095756 2.314038 3.095732 4.468853 22 H 2.933415 3.879797 2.933438 3.879800 4.721129 23 H 3.158305 3.708837 3.158301 3.708789 5.467842 16 17 18 19 20 16 H 0.000000 17 C 2.144552 0.000000 18 H 2.551503 1.086881 0.000000 19 O 5.183427 3.757375 4.585334 0.000000 20 O 4.585337 4.145489 5.183420 2.289858 0.000000 21 C 5.449667 4.468841 5.449647 1.412349 1.412357 22 H 5.719719 4.721102 5.719676 2.074003 2.073995 23 H 6.414385 5.467835 6.414373 2.051908 2.051924 21 22 23 21 C 0.000000 22 H 1.102748 0.000000 23 H 1.096984 1.794863 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 0.797460 -1.295709 -0.028458 2 6 0 0.797421 1.295719 -0.028308 3 6 0 0.701542 -0.777385 1.433479 4 1 0 -0.207547 -1.176959 1.894601 5 1 0 1.548376 -1.168491 2.006096 6 6 0 0.701518 0.777225 1.433567 7 1 0 -0.207579 1.176720 1.894745 8 1 0 1.548340 1.168295 2.006228 9 1 0 0.821556 2.389293 -0.050815 10 1 0 0.821630 -2.389280 -0.051087 11 6 0 -0.428308 0.777348 -0.825140 12 1 0 -0.402337 1.185620 -1.840168 13 6 0 -0.428301 -0.777284 -0.825205 14 1 0 -0.402382 -1.185465 -1.840271 15 6 0 2.018650 -0.669701 -0.669578 16 1 0 2.823915 -1.275655 -1.076615 17 6 0 2.018633 0.669821 -0.669498 18 1 0 2.823882 1.275847 -1.076458 19 8 0 -1.685612 1.144928 -0.256336 20 8 0 -1.685562 -1.144930 -0.256343 21 6 0 -2.290290 -0.000011 0.307765 22 1 0 -2.169587 -0.000024 1.403888 23 1 0 -3.358822 -0.000025 0.059547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115083 1.1809876 1.0821752 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070545 0.009581 0.345633 -0.033509 -0.030500 -0.039856 2 C 0.009581 5.070552 -0.039855 0.001503 0.001613 0.345633 3 C 0.345633 -0.039855 5.086300 0.362106 0.368588 0.357692 4 H -0.033509 0.001503 0.362106 0.587259 -0.035695 -0.032808 5 H -0.030500 0.001613 0.368588 -0.035695 0.591211 -0.030335 6 C -0.039856 0.345633 0.357692 -0.032808 -0.030335 5.086298 7 H 0.001503 -0.033509 -0.032809 -0.009996 0.004162 0.362107 8 H 0.001613 -0.030500 -0.030335 0.004162 -0.010652 0.368588 9 H -0.000011 0.370090 0.005162 -0.000134 -0.000145 -0.040577 10 H 0.370090 -0.000011 -0.040577 -0.001200 -0.002393 0.005162 11 C -0.048201 0.347115 -0.024581 0.002526 0.000201 -0.025785 12 H 0.003266 -0.063394 0.000110 -0.000040 0.000008 0.006121 13 C 0.347115 -0.048202 -0.025786 -0.009895 0.004510 -0.024580 14 H -0.063392 0.003266 0.006121 0.000255 -0.000159 0.000110 15 C 0.345819 -0.051474 -0.025714 0.005132 -0.004798 -0.033367 16 H -0.041981 0.005506 0.003483 -0.000181 0.000493 -0.000176 17 C -0.051475 0.345813 -0.033367 0.000880 0.002125 -0.025714 18 H 0.005506 -0.041981 -0.000176 0.000019 -0.000003 0.003483 19 O -0.001098 -0.045174 0.000883 -0.000389 -0.000019 -0.001633 20 O -0.045177 -0.001099 -0.001634 0.009464 0.000158 0.000883 21 C 0.001076 0.001075 0.000601 -0.000480 0.000015 0.000602 22 H 0.002675 0.002675 -0.001133 0.000190 0.000022 -0.001134 23 H -0.000426 -0.000426 0.000148 0.000119 -0.000002 0.000148 7 8 9 10 11 12 1 C 0.001503 0.001613 -0.000011 0.370090 -0.048201 0.003266 2 C -0.033509 -0.030500 0.370090 -0.000011 0.347115 -0.063394 3 C -0.032809 -0.030335 0.005162 -0.040577 -0.024581 0.000110 4 H -0.009996 0.004162 -0.000134 -0.001200 0.002526 -0.000040 5 H 0.004162 -0.010652 -0.000145 -0.002393 0.000201 0.000008 6 C 0.362107 0.368588 -0.040577 0.005162 -0.025785 0.006121 7 H 0.587266 -0.035696 -0.001201 -0.000134 -0.009894 0.000255 8 H -0.035696 0.591210 -0.002393 -0.000145 0.004510 -0.000159 9 H -0.001201 -0.002393 0.610101 0.000000 -0.036974 -0.004994 10 H -0.000134 -0.000145 0.000000 0.610101 0.005516 -0.000168 11 C -0.009894 0.004510 -0.036974 0.005516 4.895961 0.375349 12 H 0.000255 -0.000159 -0.004994 -0.000168 0.375349 0.615007 13 C 0.002526 0.000201 0.005517 -0.036973 0.330848 -0.036496 14 H -0.000040 0.000008 -0.000168 -0.004994 -0.036498 -0.006017 15 C 0.000880 0.002125 0.006776 -0.035311 -0.017402 0.001584 16 H 0.000019 -0.000003 -0.000131 -0.005881 0.000008 0.000010 17 C 0.005133 -0.004798 -0.035311 0.006776 -0.033692 0.002431 18 H -0.000181 0.000493 -0.005881 -0.000131 0.002220 0.000333 19 O 0.009461 0.000158 0.000839 -0.000074 0.227050 -0.042461 20 O -0.000390 -0.000019 -0.000074 0.000839 -0.032038 0.002697 21 C -0.000480 0.000015 -0.000360 -0.000360 -0.057771 0.005694 22 H 0.000190 0.000022 0.000073 0.000073 0.002011 -0.000608 23 H 0.000119 -0.000002 -0.000002 -0.000002 0.002831 0.000248 13 14 15 16 17 18 1 C 0.347115 -0.063392 0.345819 -0.041981 -0.051475 0.005506 2 C -0.048202 0.003266 -0.051474 0.005506 0.345813 -0.041981 3 C -0.025786 0.006121 -0.025714 0.003483 -0.033367 -0.000176 4 H -0.009895 0.000255 0.005132 -0.000181 0.000880 0.000019 5 H 0.004510 -0.000159 -0.004798 0.000493 0.002125 -0.000003 6 C -0.024580 0.000110 -0.033367 -0.000176 -0.025714 0.003483 7 H 0.002526 -0.000040 0.000880 0.000019 0.005133 -0.000181 8 H 0.000201 0.000008 0.002125 -0.000003 -0.004798 0.000493 9 H 0.005517 -0.000168 0.006776 -0.000131 -0.035311 -0.005881 10 H -0.036973 -0.004994 -0.035311 -0.005881 0.006776 -0.000131 11 C 0.330848 -0.036498 -0.017402 0.000008 -0.033692 0.002220 12 H -0.036496 -0.006017 0.001584 0.000010 0.002431 0.000333 13 C 4.895966 0.375348 -0.033692 0.002220 -0.017402 0.000008 14 H 0.375348 0.615009 0.002431 0.000333 0.001584 0.000010 15 C -0.033692 0.002431 4.978392 0.366283 0.654522 -0.047069 16 H 0.002220 0.000333 0.366283 0.592960 -0.047069 -0.006582 17 C -0.017402 0.001584 0.654522 -0.047069 4.978402 0.366283 18 H 0.000008 0.000010 -0.047069 -0.006582 0.366283 0.592959 19 O -0.032039 0.002697 0.000846 0.000003 0.002474 -0.000051 20 O 0.227048 -0.042461 0.002474 -0.000051 0.000846 0.000003 21 C -0.057772 0.005694 -0.000127 0.000001 -0.000127 0.000001 22 H 0.002013 -0.000608 -0.000110 0.000000 -0.000110 0.000000 23 H 0.002830 0.000248 0.000015 0.000000 0.000015 0.000000 19 20 21 22 23 1 C -0.001098 -0.045177 0.001076 0.002675 -0.000426 2 C -0.045174 -0.001099 0.001075 0.002675 -0.000426 3 C 0.000883 -0.001634 0.000601 -0.001133 0.000148 4 H -0.000389 0.009464 -0.000480 0.000190 0.000119 5 H -0.000019 0.000158 0.000015 0.000022 -0.000002 6 C -0.001633 0.000883 0.000602 -0.001134 0.000148 7 H 0.009461 -0.000390 -0.000480 0.000190 0.000119 8 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 9 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 10 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 11 C 0.227050 -0.032038 -0.057771 0.002011 0.002831 12 H -0.042461 0.002697 0.005694 -0.000608 0.000248 13 C -0.032039 0.227048 -0.057772 0.002013 0.002830 14 H 0.002697 -0.042461 0.005694 -0.000608 0.000248 15 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 16 H 0.000003 -0.000051 0.000001 0.000000 0.000000 17 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 18 H -0.000051 0.000003 0.000001 0.000000 0.000000 19 O 8.257466 -0.048509 0.264211 -0.053404 -0.033600 20 O -0.048509 8.257480 0.264205 -0.053407 -0.033599 21 C 0.264211 0.264205 4.641962 0.352788 0.373223 22 H -0.053404 -0.053407 0.352788 0.701783 -0.073481 23 H -0.033600 -0.033599 0.373223 -0.073481 0.617885 Mulliken charges: 1 1 C -0.148796 2 C -0.148796 3 C -0.280858 4 H 0.150713 5 H 0.141595 6 C -0.280860 7 H 0.150710 8 H 0.141596 9 H 0.129801 10 H 0.129801 11 C 0.126688 12 H 0.141226 13 C 0.126687 14 H 0.141225 15 C -0.118213 16 H 0.130735 17 C -0.118216 18 H 0.130735 19 O -0.507636 20 O -0.507640 21 C 0.206313 22 H 0.119481 23 H 0.143711 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018995 2 C -0.018996 3 C 0.011450 6 C 0.011445 11 C 0.267914 13 C 0.267912 15 C 0.012522 17 C 0.012519 19 O -0.507636 20 O -0.507640 21 C 0.469505 Electronic spatial extent (au): = 1323.8348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4599 YY= -66.6803 ZZ= -63.5026 XY= 0.0001 XZ= -2.2499 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= 0.0001 XZ= -2.2499 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0226 YYY= 0.0006 ZZZ= -2.8513 XYY= 8.7965 XXY= -0.0004 XXZ= 1.5952 XZZ= -5.9706 YZZ= -0.0002 YYZ= -2.2180 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6951 YYYY= -446.1379 ZZZZ= -383.2131 XXXY= 0.0017 XXXZ= -18.3471 YYYX= 0.0005 YYYZ= 0.0000 ZZZX= 7.7475 ZZZY= 0.0006 XXYY= -234.1624 XXZZ= -209.6008 YYZZ= -135.8001 XXYZ= 0.0003 YYXZ= -4.0966 ZZXY= -0.0005 N-N= 6.768652995568D+02 E-N=-2.518922810018D+03 KE= 4.960157434510D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RB3LYP|6-31G(d)|C9H12O2|JIR15|06-N ov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-3.017505445,0.2255461833,0.00370 17798|C,-3.017302141,-2.3658811491,0.005139731|C,-2.9199597185,-0.2920 453697,1.4657906238|H,-2.0103928024,0.107814833,1.9257221655|H,-3.7661 927788,0.0992928117,2.0391372729|C,-2.9198372583,-1.8466549733,1.46665 10308|H,-2.0102115794,-2.2458638135,1.9270351385|H,-3.766008954,-2.237 4929623,2.0404300715|H,-3.0413926997,-3.4594683099,-0.0167972192|H,-3. 0417693068,1.3191043158,-0.0194442375|C,-1.7924765074,-1.8478295392,-0 .7932871609|H,-1.8195293647,-2.2566079029,-1.8080832091|C,-1.792581538 6,-0.2931984313,-0.7941241582|H,-1.8196346148,0.1144768911,-1.80936479 18|C,-4.2393548494,-0.4008567063,-0.6357742584|H,-5.0451016188,0.20484 4725,-1.0422333187|C,-4.2392532185,-1.7403785771,-0.6350283621|H,-5.04 49078833,-2.3466574717,-1.0408079882|O,-0.5345290038,-2.2150478365,-0. 2256723319|O,-0.5347237914,0.0748096982,-0.2268178222|C,0.0706913346,- 1.0697909335,0.3371991483|H,-0.0488154931,-1.0692404427,1.4334522781|H ,1.138951693,-1.0698338192,0.087814618||Version=EM64W-G09RevD.01|State =1-A|HF=-500.58488|RMSD=8.145e-009|RMSF=5.786e-005|Dipole=-0.5490607,- 0.0000314,0.0427019|Quadrupole=0.3167038,-1.3378096,1.0211058,0.001025 6,1.673526,0.001223|PG=C01 [X(C9H12O2)]||@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 4 minutes 34.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 06 19:15:17 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exoproductfinal.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.017505445,0.2255461833,0.0037017798 C,0,-3.017302141,-2.3658811491,0.005139731 C,0,-2.9199597185,-0.2920453697,1.4657906238 H,0,-2.0103928024,0.107814833,1.9257221655 H,0,-3.7661927788,0.0992928117,2.0391372729 C,0,-2.9198372583,-1.8466549733,1.4666510308 H,0,-2.0102115794,-2.2458638135,1.9270351385 H,0,-3.766008954,-2.2374929623,2.0404300715 H,0,-3.0413926997,-3.4594683099,-0.0167972192 H,0,-3.0417693068,1.3191043158,-0.0194442375 C,0,-1.7924765074,-1.8478295392,-0.7932871609 H,0,-1.8195293647,-2.2566079029,-1.8080832091 C,0,-1.7925815386,-0.2931984313,-0.7941241582 H,0,-1.8196346148,0.1144768911,-1.8093647918 C,0,-4.2393548494,-0.4008567063,-0.6357742584 H,0,-5.0451016188,0.204844725,-1.0422333187 C,0,-4.2392532185,-1.7403785771,-0.6350283621 H,0,-5.0449078833,-2.3466574717,-1.0408079882 O,0,-0.5345290038,-2.2150478365,-0.2256723319 O,0,-0.5347237914,0.0748096982,-0.2268178222 C,0,0.0706913346,-1.0697909335,0.3371991483 H,0,-0.0488154931,-1.0692404427,1.4334522781 H,0,1.138951693,-1.0698338192,0.087814618 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5541 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0941 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.5511 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.5147 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.5541 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.5511 calculate D2E/DX2 analytically ! ! R8 R(2,17) 1.5147 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0949 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0945 calculate D2E/DX2 analytically ! ! R11 R(3,6) 1.5546 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0944 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.5546 calculate D2E/DX2 analytically ! ! R16 R(11,19) 1.4281 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.4281 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0869 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3395 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0869 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4123 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1027 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.097 calculate D2E/DX2 analytically ! ! A1 A(3,1,10) 110.7442 calculate D2E/DX2 analytically ! ! A2 A(3,1,13) 108.8417 calculate D2E/DX2 analytically ! ! A3 A(3,1,15) 108.0651 calculate D2E/DX2 analytically ! ! A4 A(10,1,13) 109.9318 calculate D2E/DX2 analytically ! ! A5 A(10,1,15) 112.7394 calculate D2E/DX2 analytically ! ! A6 A(13,1,15) 106.3538 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 110.7443 calculate D2E/DX2 analytically ! ! A8 A(6,2,11) 108.8427 calculate D2E/DX2 analytically ! ! A9 A(6,2,17) 108.065 calculate D2E/DX2 analytically ! ! A10 A(9,2,11) 109.9316 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 112.7394 calculate D2E/DX2 analytically ! ! A12 A(11,2,17) 106.353 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 109.0095 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 108.9788 calculate D2E/DX2 analytically ! ! A15 A(1,3,6) 109.4863 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 106.9579 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 111.4024 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 110.9353 calculate D2E/DX2 analytically ! ! A19 A(2,6,3) 109.4864 calculate D2E/DX2 analytically ! ! A20 A(2,6,7) 109.01 calculate D2E/DX2 analytically ! ! A21 A(2,6,8) 108.9787 calculate D2E/DX2 analytically ! ! A22 A(3,6,7) 111.4024 calculate D2E/DX2 analytically ! ! A23 A(3,6,8) 110.9353 calculate D2E/DX2 analytically ! ! A24 A(7,6,8) 106.9574 calculate D2E/DX2 analytically ! ! A25 A(2,11,12) 109.4531 calculate D2E/DX2 analytically ! ! A26 A(2,11,13) 109.5241 calculate D2E/DX2 analytically ! ! A27 A(2,11,19) 113.8961 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 111.9025 calculate D2E/DX2 analytically ! ! A29 A(12,11,19) 107.1149 calculate D2E/DX2 analytically ! ! A30 A(13,11,19) 104.9165 calculate D2E/DX2 analytically ! ! A31 A(1,13,11) 109.5241 calculate D2E/DX2 analytically ! ! A32 A(1,13,14) 109.4542 calculate D2E/DX2 analytically ! ! A33 A(1,13,20) 113.8943 calculate D2E/DX2 analytically ! ! A34 A(11,13,14) 111.9021 calculate D2E/DX2 analytically ! ! A35 A(11,13,20) 104.9169 calculate D2E/DX2 analytically ! ! A36 A(14,13,20) 107.1156 calculate D2E/DX2 analytically ! ! A37 A(1,15,16) 121.6976 calculate D2E/DX2 analytically ! ! A38 A(1,15,17) 114.4098 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 123.8864 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 114.4097 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 121.6976 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 123.8866 calculate D2E/DX2 analytically ! ! A43 A(11,19,21) 109.1084 calculate D2E/DX2 analytically ! ! A44 A(13,20,21) 109.1084 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3196 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.4967 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.0666 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4955 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.0673 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3618 calculate D2E/DX2 analytically ! ! D1 D(10,1,3,4) -59.1723 calculate D2E/DX2 analytically ! ! D2 D(10,1,3,5) 57.2325 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,6) 178.733 calculate D2E/DX2 analytically ! ! D4 D(13,1,3,4) 61.7862 calculate D2E/DX2 analytically ! ! D5 D(13,1,3,5) 178.191 calculate D2E/DX2 analytically ! ! D6 D(13,1,3,6) -60.3085 calculate D2E/DX2 analytically ! ! D7 D(15,1,3,4) 176.8888 calculate D2E/DX2 analytically ! ! D8 D(15,1,3,5) -66.7064 calculate D2E/DX2 analytically ! ! D9 D(15,1,3,6) 54.7941 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,11) 60.3332 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,14) -176.6428 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,20) -56.7842 calculate D2E/DX2 analytically ! ! D13 D(10,1,13,11) -178.2113 calculate D2E/DX2 analytically ! ! D14 D(10,1,13,14) -55.1872 calculate D2E/DX2 analytically ! ! D15 D(10,1,13,20) 64.6714 calculate D2E/DX2 analytically ! ! D16 D(15,1,13,11) -55.8731 calculate D2E/DX2 analytically ! ! D17 D(15,1,13,14) 67.151 calculate D2E/DX2 analytically ! ! D18 D(15,1,13,20) -172.9904 calculate D2E/DX2 analytically ! ! D19 D(3,1,15,16) 121.3667 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,17) -57.7678 calculate D2E/DX2 analytically ! ! D21 D(10,1,15,16) -1.3623 calculate D2E/DX2 analytically ! ! D22 D(10,1,15,17) 179.5032 calculate D2E/DX2 analytically ! ! D23 D(13,1,15,16) -121.9066 calculate D2E/DX2 analytically ! ! D24 D(13,1,15,17) 58.959 calculate D2E/DX2 analytically ! ! D25 D(9,2,6,3) -178.733 calculate D2E/DX2 analytically ! ! D26 D(9,2,6,7) 59.1718 calculate D2E/DX2 analytically ! ! D27 D(9,2,6,8) -57.2325 calculate D2E/DX2 analytically ! ! D28 D(11,2,6,3) 60.308 calculate D2E/DX2 analytically ! ! D29 D(11,2,6,7) -61.7871 calculate D2E/DX2 analytically ! ! D30 D(11,2,6,8) -178.1915 calculate D2E/DX2 analytically ! ! D31 D(17,2,6,3) -54.7941 calculate D2E/DX2 analytically ! ! D32 D(17,2,6,7) -176.8893 calculate D2E/DX2 analytically ! ! D33 D(17,2,6,8) 66.7064 calculate D2E/DX2 analytically ! ! D34 D(6,2,11,12) 176.6459 calculate D2E/DX2 analytically ! ! D35 D(6,2,11,13) -60.3302 calculate D2E/DX2 analytically ! ! D36 D(6,2,11,19) 56.7878 calculate D2E/DX2 analytically ! ! D37 D(9,2,11,12) 55.1897 calculate D2E/DX2 analytically ! ! D38 D(9,2,11,13) 178.2135 calculate D2E/DX2 analytically ! ! D39 D(9,2,11,19) -64.6684 calculate D2E/DX2 analytically ! ! D40 D(17,2,11,12) -67.1479 calculate D2E/DX2 analytically ! ! D41 D(17,2,11,13) 55.876 calculate D2E/DX2 analytically ! ! D42 D(17,2,11,19) 172.994 calculate D2E/DX2 analytically ! ! D43 D(6,2,17,15) 57.7683 calculate D2E/DX2 analytically ! ! D44 D(6,2,17,18) -121.3662 calculate D2E/DX2 analytically ! ! D45 D(9,2,17,15) -179.5026 calculate D2E/DX2 analytically ! ! D46 D(9,2,17,18) 1.3629 calculate D2E/DX2 analytically ! ! D47 D(11,2,17,15) -58.9592 calculate D2E/DX2 analytically ! ! D48 D(11,2,17,18) 121.9063 calculate D2E/DX2 analytically ! ! D49 D(1,3,6,2) 0.0 calculate D2E/DX2 analytically ! ! D50 D(1,3,6,7) 120.6509 calculate D2E/DX2 analytically ! ! D51 D(1,3,6,8) -120.3136 calculate D2E/DX2 analytically ! ! D52 D(4,3,6,2) -120.6503 calculate D2E/DX2 analytically ! ! D53 D(4,3,6,7) 0.0006 calculate D2E/DX2 analytically ! ! D54 D(4,3,6,8) 119.0361 calculate D2E/DX2 analytically ! ! D55 D(5,3,6,2) 120.3136 calculate D2E/DX2 analytically ! ! D56 D(5,3,6,7) -119.0354 calculate D2E/DX2 analytically ! ! D57 D(5,3,6,8) 0.0 calculate D2E/DX2 analytically ! ! D58 D(2,11,13,1) -0.002 calculate D2E/DX2 analytically ! ! D59 D(2,11,13,14) -121.564 calculate D2E/DX2 analytically ! ! D60 D(2,11,13,20) 122.6279 calculate D2E/DX2 analytically ! ! D61 D(12,11,13,1) 121.5589 calculate D2E/DX2 analytically ! ! D62 D(12,11,13,14) -0.0031 calculate D2E/DX2 analytically ! ! D63 D(12,11,13,20) -115.8112 calculate D2E/DX2 analytically ! ! D64 D(19,11,13,1) -122.6339 calculate D2E/DX2 analytically ! ! D65 D(19,11,13,14) 115.8041 calculate D2E/DX2 analytically ! ! D66 D(19,11,13,20) -0.004 calculate D2E/DX2 analytically ! ! D67 D(2,11,19,21) -108.313 calculate D2E/DX2 analytically ! ! D68 D(12,11,19,21) 130.5179 calculate D2E/DX2 analytically ! ! D69 D(13,11,19,21) 11.4431 calculate D2E/DX2 analytically ! ! D70 D(1,13,20,21) 108.3188 calculate D2E/DX2 analytically ! ! D71 D(11,13,20,21) -11.4365 calculate D2E/DX2 analytically ! ! D72 D(14,13,20,21) -130.5113 calculate D2E/DX2 analytically ! ! D73 D(1,15,17,2) -0.0003 calculate D2E/DX2 analytically ! ! D74 D(1,15,17,18) 179.1126 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -179.1132 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0003 calculate D2E/DX2 analytically ! ! D77 D(11,19,21,20) -19.1076 calculate D2E/DX2 analytically ! ! D78 D(11,19,21,22) 102.0588 calculate D2E/DX2 analytically ! ! D79 D(11,19,21,23) -137.697 calculate D2E/DX2 analytically ! ! D80 D(13,20,21,19) 19.1048 calculate D2E/DX2 analytically ! ! D81 D(13,20,21,22) -102.0624 calculate D2E/DX2 analytically ! ! D82 D(13,20,21,23) 137.6938 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 -3.017505 0.225546 0.003702 2 6 0 -3.017302 -2.365881 0.005140 3 6 0 -2.919960 -0.292045 1.465791 4 1 0 -2.010393 0.107815 1.925722 5 1 0 -3.766193 0.099293 2.039137 6 6 0 -2.919837 -1.846655 1.466651 7 1 0 -2.010212 -2.245864 1.927035 8 1 0 -3.766009 -2.237493 2.040430 9 1 0 -3.041393 -3.459468 -0.016797 10 1 0 -3.041769 1.319104 -0.019444 11 6 0 -1.792477 -1.847830 -0.793287 12 1 0 -1.819529 -2.256608 -1.808083 13 6 0 -1.792582 -0.293198 -0.794124 14 1 0 -1.819635 0.114477 -1.809365 15 6 0 -4.239355 -0.400857 -0.635774 16 1 0 -5.045102 0.204845 -1.042233 17 6 0 -4.239253 -1.740379 -0.635028 18 1 0 -5.044908 -2.346657 -1.040808 19 8 0 -0.534529 -2.215048 -0.225672 20 8 0 -0.534724 0.074810 -0.226818 21 6 0 0.070691 -1.069791 0.337199 22 1 0 -0.048815 -1.069240 1.433452 23 1 0 1.138952 -1.069834 0.087815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.591428 0.000000 3 C 1.554066 2.538458 0.000000 4 H 2.173085 3.289631 1.094869 0.000000 5 H 2.172434 3.282540 1.094524 1.759480 0.000000 6 C 2.538460 1.554063 1.554610 2.204039 2.197901 7 H 3.289638 2.173089 2.204041 2.353679 2.931859 8 H 3.282542 2.172430 2.197903 2.931862 2.336786 9 H 3.685149 1.094072 3.499340 4.190686 4.173366 10 H 1.094072 3.685149 2.194667 2.512893 2.500097 11 C 2.536686 1.551148 2.965656 3.356344 3.963517 12 H 3.298303 2.175863 3.973500 4.423599 4.913336 13 C 1.551148 2.536686 2.525509 2.757865 3.475135 14 H 2.175877 3.298334 3.478882 3.739961 4.312805 15 C 1.514670 2.401147 2.483791 3.433407 2.762098 16 H 2.281569 3.437673 3.324652 4.245896 3.337903 17 C 2.401146 1.514673 2.872568 3.865369 3.280143 18 H 3.437673 2.281570 3.875548 4.902348 4.135680 19 O 3.489167 2.498037 3.499895 3.493188 4.574843 20 O 2.498012 3.489122 2.947687 2.610003 3.946840 21 C 3.365424 3.365385 3.289772 2.870727 4.357181 22 H 3.540308 3.540235 2.974651 2.339995 3.943503 23 H 4.354448 4.354425 4.356436 3.831857 5.406936 6 7 8 9 10 6 C 0.000000 7 H 1.094870 0.000000 8 H 1.094524 1.759475 0.000000 9 H 2.194667 2.512898 2.500095 0.000000 10 H 3.499340 4.190691 4.173367 4.778573 0.000000 11 C 2.525523 2.757897 3.475143 2.181767 3.491280 12 H 3.478882 3.739998 4.312795 2.479623 4.180768 13 C 2.965643 3.356333 3.963508 3.491279 2.181770 14 H 3.973508 4.423597 4.913355 4.180798 2.479628 15 C 2.872569 3.865375 3.280146 3.342656 2.184569 16 H 3.875552 4.902355 4.135687 4.300414 2.510182 17 C 2.483789 3.433411 2.762094 2.184571 3.342656 18 H 3.324647 4.245896 3.337893 2.510183 4.300414 19 O 2.947773 2.610122 3.946921 2.806524 4.338089 20 O 3.499804 3.493089 4.574752 4.338043 2.806519 21 C 3.289748 2.870694 4.357154 3.939662 3.939724 22 H 2.974599 2.339902 3.943446 4.095355 4.095470 23 H 4.356422 3.831841 5.406919 4.816282 4.816322 11 12 13 14 15 11 C 0.000000 12 H 1.094369 0.000000 13 C 1.554631 2.209936 0.000000 14 H 2.209932 2.371085 1.094369 0.000000 15 C 2.847061 3.267059 2.454254 2.738235 0.000000 16 H 3.854221 4.129115 3.299772 3.316669 1.086881 17 C 2.454243 2.738177 2.847076 3.267126 1.339522 18 H 3.299758 3.316608 3.854241 4.129195 2.144553 19 O 1.428099 2.038867 2.366292 3.096169 4.145505 20 O 2.366299 3.096229 1.428101 2.038878 3.757365 21 C 2.314031 3.095756 2.314038 3.095732 4.468853 22 H 2.933415 3.879797 2.933438 3.879800 4.721129 23 H 3.158305 3.708837 3.158301 3.708789 5.467842 16 17 18 19 20 16 H 0.000000 17 C 2.144552 0.000000 18 H 2.551503 1.086881 0.000000 19 O 5.183427 3.757375 4.585334 0.000000 20 O 4.585337 4.145489 5.183420 2.289858 0.000000 21 C 5.449667 4.468841 5.449647 1.412349 1.412357 22 H 5.719719 4.721102 5.719676 2.074003 2.073995 23 H 6.414385 5.467835 6.414373 2.051908 2.051924 21 22 23 21 C 0.000000 22 H 1.102748 0.000000 23 H 1.096984 1.794863 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 0.797460 -1.295709 -0.028458 2 6 0 0.797421 1.295719 -0.028308 3 6 0 0.701542 -0.777385 1.433479 4 1 0 -0.207547 -1.176959 1.894601 5 1 0 1.548376 -1.168491 2.006096 6 6 0 0.701518 0.777225 1.433567 7 1 0 -0.207579 1.176720 1.894745 8 1 0 1.548340 1.168295 2.006228 9 1 0 0.821556 2.389293 -0.050815 10 1 0 0.821630 -2.389280 -0.051087 11 6 0 -0.428308 0.777348 -0.825140 12 1 0 -0.402337 1.185620 -1.840168 13 6 0 -0.428301 -0.777284 -0.825205 14 1 0 -0.402382 -1.185465 -1.840271 15 6 0 2.018650 -0.669701 -0.669578 16 1 0 2.823915 -1.275655 -1.076615 17 6 0 2.018633 0.669821 -0.669498 18 1 0 2.823882 1.275847 -1.076458 19 8 0 -1.685612 1.144928 -0.256336 20 8 0 -1.685562 -1.144930 -0.256343 21 6 0 -2.290290 -0.000011 0.307765 22 1 0 -2.169587 -0.000024 1.403888 23 1 0 -3.358822 -0.000025 0.059547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115083 1.1809876 1.0821752 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8652995568 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exoproductfinal.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) = -500.584879982 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.02D-13 5.48D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070546 0.009581 0.345633 -0.033509 -0.030500 -0.039856 2 C 0.009581 5.070553 -0.039855 0.001503 0.001613 0.345633 3 C 0.345633 -0.039855 5.086301 0.362106 0.368588 0.357692 4 H -0.033509 0.001503 0.362106 0.587259 -0.035695 -0.032808 5 H -0.030500 0.001613 0.368588 -0.035695 0.591211 -0.030335 6 C -0.039856 0.345633 0.357692 -0.032808 -0.030335 5.086299 7 H 0.001503 -0.033509 -0.032809 -0.009996 0.004162 0.362107 8 H 0.001613 -0.030500 -0.030335 0.004162 -0.010652 0.368588 9 H -0.000011 0.370090 0.005162 -0.000134 -0.000145 -0.040577 10 H 0.370090 -0.000011 -0.040577 -0.001200 -0.002393 0.005162 11 C -0.048201 0.347115 -0.024581 0.002526 0.000201 -0.025785 12 H 0.003266 -0.063394 0.000110 -0.000040 0.000008 0.006121 13 C 0.347115 -0.048202 -0.025786 -0.009895 0.004510 -0.024580 14 H -0.063392 0.003266 0.006121 0.000255 -0.000159 0.000110 15 C 0.345819 -0.051474 -0.025715 0.005132 -0.004798 -0.033367 16 H -0.041981 0.005506 0.003483 -0.000181 0.000493 -0.000176 17 C -0.051475 0.345813 -0.033367 0.000880 0.002125 -0.025714 18 H 0.005506 -0.041981 -0.000176 0.000019 -0.000003 0.003483 19 O -0.001098 -0.045174 0.000883 -0.000389 -0.000019 -0.001633 20 O -0.045177 -0.001099 -0.001634 0.009464 0.000158 0.000883 21 C 0.001076 0.001075 0.000601 -0.000480 0.000015 0.000602 22 H 0.002675 0.002675 -0.001133 0.000190 0.000022 -0.001134 23 H -0.000426 -0.000426 0.000148 0.000119 -0.000002 0.000148 7 8 9 10 11 12 1 C 0.001503 0.001613 -0.000011 0.370090 -0.048201 0.003266 2 C -0.033509 -0.030500 0.370090 -0.000011 0.347115 -0.063394 3 C -0.032809 -0.030335 0.005162 -0.040577 -0.024581 0.000110 4 H -0.009996 0.004162 -0.000134 -0.001200 0.002526 -0.000040 5 H 0.004162 -0.010652 -0.000145 -0.002393 0.000201 0.000008 6 C 0.362107 0.368588 -0.040577 0.005162 -0.025785 0.006121 7 H 0.587266 -0.035696 -0.001201 -0.000134 -0.009894 0.000255 8 H -0.035696 0.591210 -0.002393 -0.000145 0.004510 -0.000159 9 H -0.001201 -0.002393 0.610101 0.000000 -0.036974 -0.004994 10 H -0.000134 -0.000145 0.000000 0.610101 0.005516 -0.000168 11 C -0.009894 0.004510 -0.036974 0.005516 4.895961 0.375349 12 H 0.000255 -0.000159 -0.004994 -0.000168 0.375349 0.615007 13 C 0.002526 0.000201 0.005517 -0.036973 0.330848 -0.036496 14 H -0.000040 0.000008 -0.000168 -0.004994 -0.036498 -0.006017 15 C 0.000880 0.002125 0.006776 -0.035311 -0.017402 0.001584 16 H 0.000019 -0.000003 -0.000131 -0.005881 0.000008 0.000010 17 C 0.005133 -0.004798 -0.035311 0.006776 -0.033692 0.002431 18 H -0.000181 0.000493 -0.005881 -0.000131 0.002220 0.000333 19 O 0.009461 0.000158 0.000839 -0.000074 0.227050 -0.042461 20 O -0.000390 -0.000019 -0.000074 0.000839 -0.032038 0.002697 21 C -0.000480 0.000015 -0.000360 -0.000360 -0.057771 0.005694 22 H 0.000190 0.000022 0.000073 0.000073 0.002011 -0.000608 23 H 0.000119 -0.000002 -0.000002 -0.000002 0.002831 0.000248 13 14 15 16 17 18 1 C 0.347115 -0.063392 0.345819 -0.041981 -0.051475 0.005506 2 C -0.048202 0.003266 -0.051474 0.005506 0.345813 -0.041981 3 C -0.025786 0.006121 -0.025715 0.003483 -0.033367 -0.000176 4 H -0.009895 0.000255 0.005132 -0.000181 0.000880 0.000019 5 H 0.004510 -0.000159 -0.004798 0.000493 0.002125 -0.000003 6 C -0.024580 0.000110 -0.033367 -0.000176 -0.025714 0.003483 7 H 0.002526 -0.000040 0.000880 0.000019 0.005133 -0.000181 8 H 0.000201 0.000008 0.002125 -0.000003 -0.004798 0.000493 9 H 0.005517 -0.000168 0.006776 -0.000131 -0.035311 -0.005881 10 H -0.036973 -0.004994 -0.035311 -0.005881 0.006776 -0.000131 11 C 0.330848 -0.036498 -0.017402 0.000008 -0.033692 0.002220 12 H -0.036496 -0.006017 0.001584 0.000010 0.002431 0.000333 13 C 4.895966 0.375348 -0.033692 0.002220 -0.017402 0.000008 14 H 0.375348 0.615009 0.002431 0.000333 0.001584 0.000010 15 C -0.033692 0.002431 4.978392 0.366283 0.654522 -0.047069 16 H 0.002220 0.000333 0.366283 0.592960 -0.047069 -0.006582 17 C -0.017402 0.001584 0.654522 -0.047069 4.978401 0.366283 18 H 0.000008 0.000010 -0.047069 -0.006582 0.366283 0.592959 19 O -0.032039 0.002697 0.000846 0.000003 0.002474 -0.000051 20 O 0.227048 -0.042461 0.002474 -0.000051 0.000846 0.000003 21 C -0.057772 0.005694 -0.000127 0.000001 -0.000127 0.000001 22 H 0.002013 -0.000608 -0.000110 0.000000 -0.000110 0.000000 23 H 0.002830 0.000248 0.000015 0.000000 0.000015 0.000000 19 20 21 22 23 1 C -0.001098 -0.045177 0.001076 0.002675 -0.000426 2 C -0.045174 -0.001099 0.001075 0.002675 -0.000426 3 C 0.000883 -0.001634 0.000601 -0.001133 0.000148 4 H -0.000389 0.009464 -0.000480 0.000190 0.000119 5 H -0.000019 0.000158 0.000015 0.000022 -0.000002 6 C -0.001633 0.000883 0.000602 -0.001134 0.000148 7 H 0.009461 -0.000390 -0.000480 0.000190 0.000119 8 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 9 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 10 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 11 C 0.227050 -0.032038 -0.057771 0.002011 0.002831 12 H -0.042461 0.002697 0.005694 -0.000608 0.000248 13 C -0.032039 0.227048 -0.057772 0.002013 0.002830 14 H 0.002697 -0.042461 0.005694 -0.000608 0.000248 15 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 16 H 0.000003 -0.000051 0.000001 0.000000 0.000000 17 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 18 H -0.000051 0.000003 0.000001 0.000000 0.000000 19 O 8.257466 -0.048509 0.264211 -0.053404 -0.033600 20 O -0.048509 8.257480 0.264205 -0.053407 -0.033599 21 C 0.264211 0.264205 4.641961 0.352788 0.373223 22 H -0.053404 -0.053407 0.352788 0.701783 -0.073481 23 H -0.033600 -0.033599 0.373223 -0.073481 0.617886 Mulliken charges: 1 1 C -0.148797 2 C -0.148797 3 C -0.280859 4 H 0.150713 5 H 0.141595 6 C -0.280861 7 H 0.150710 8 H 0.141596 9 H 0.129801 10 H 0.129801 11 C 0.126688 12 H 0.141226 13 C 0.126687 14 H 0.141225 15 C -0.118213 16 H 0.130735 17 C -0.118215 18 H 0.130735 19 O -0.507636 20 O -0.507640 21 C 0.206314 22 H 0.119480 23 H 0.143711 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018996 2 C -0.018996 3 C 0.011450 6 C 0.011445 11 C 0.267915 13 C 0.267912 15 C 0.012522 17 C 0.012519 19 O -0.507636 20 O -0.507640 21 C 0.469505 APT charges: 1 1 C 0.045599 2 C 0.045595 3 C 0.072400 4 H -0.023013 5 H -0.039031 6 C 0.072402 7 H -0.023019 8 H -0.039032 9 H -0.046242 10 H -0.046242 11 C 0.439908 12 H -0.066546 13 C 0.439900 14 H -0.066552 15 C -0.029105 16 H 0.006839 17 C -0.029108 18 H 0.006839 19 O -0.690647 20 O -0.690643 21 C 0.841401 22 H -0.105721 23 H -0.075981 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000643 2 C -0.000647 3 C 0.010356 6 C 0.010351 11 C 0.373362 13 C 0.373347 15 C -0.022266 17 C -0.022269 19 O -0.690647 20 O -0.690643 21 C 0.659699 Electronic spatial extent (au): = 1323.8348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4599 YY= -66.6803 ZZ= -63.5026 XY= 0.0001 XZ= -2.2499 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= 0.0001 XZ= -2.2499 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0226 YYY= 0.0006 ZZZ= -2.8513 XYY= 8.7965 XXY= -0.0004 XXZ= 1.5952 XZZ= -5.9706 YZZ= -0.0002 YYZ= -2.2180 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6952 YYYY= -446.1379 ZZZZ= -383.2130 XXXY= 0.0017 XXXZ= -18.3471 YYYX= 0.0005 YYYZ= 0.0000 ZZZX= 7.7475 ZZZY= 0.0006 XXYY= -234.1624 XXZZ= -209.6008 YYZZ= -135.8001 XXYZ= 0.0003 YYXZ= -4.0966 ZZXY= -0.0005 N-N= 6.768652995568D+02 E-N=-2.518922809698D+03 KE= 4.960157430525D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 -10.746 0.001 114.203 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.1016 -1.7533 -0.0006 -0.0005 0.0003 6.7373 Low frequencies --- 109.3001 159.6108 236.6397 Diagonal vibrational polarizability: 12.0950366 3.4686695 9.7941193 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 109.2982 159.6088 236.6390 Red. masses -- 5.2674 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0516 7.8246 4.4607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 2 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 4 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 5 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 6 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 7 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 8 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 9 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 10 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 11 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 12 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 13 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 14 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 15 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 16 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 17 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 18 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 19 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 20 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 21 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 22 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 23 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 4 5 6 A A A Frequencies -- 250.3986 349.9553 366.8610 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3645 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 -0.09 0.03 -0.04 2 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 0.09 0.03 0.04 3 6 0.17 0.01 0.02 0.12 0.00 -0.06 0.02 0.05 -0.02 4 1 0.36 -0.17 0.25 0.18 0.01 0.08 0.10 0.02 0.09 5 1 0.39 0.21 -0.18 0.20 0.00 -0.19 0.11 0.07 -0.15 6 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 -0.02 0.05 0.02 7 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 -0.10 0.02 -0.09 8 1 -0.39 0.21 0.18 0.20 0.00 -0.19 -0.11 0.07 0.15 9 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 0.32 0.03 0.02 10 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 -0.32 0.03 -0.02 11 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 -0.05 0.18 0.05 12 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 -0.03 0.28 0.09 13 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 0.05 0.18 -0.05 14 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 0.03 0.28 -0.09 15 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 -0.03 -0.17 -0.01 16 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 -0.08 -0.24 -0.02 17 6 0.01 -0.03 0.03 0.08 0.00 0.13 0.03 -0.17 0.01 18 1 0.03 -0.03 0.04 0.26 0.00 0.48 0.08 -0.24 0.02 19 8 0.04 0.02 0.05 -0.07 0.00 0.00 -0.21 -0.03 -0.08 20 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 0.21 -0.03 0.08 21 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 -0.12 0.00 22 1 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 -0.04 0.00 23 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 -0.31 0.00 7 8 9 A A A Frequencies -- 397.2792 489.1157 584.4432 Red. masses -- 4.5427 4.1550 4.1200 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4111 1.9174 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.10 0.17 0.02 0.00 0.19 -0.09 -0.02 2 6 -0.10 -0.04 -0.10 0.17 -0.02 0.00 -0.19 -0.09 0.02 3 6 0.03 -0.16 0.09 -0.04 0.00 -0.01 0.03 0.09 -0.03 4 1 0.01 -0.17 0.05 -0.19 0.02 -0.29 -0.10 0.10 -0.28 5 1 0.02 -0.09 0.15 -0.23 -0.03 0.24 -0.14 0.10 0.23 6 6 -0.03 -0.16 -0.09 -0.04 0.00 -0.01 -0.03 0.09 0.03 7 1 -0.01 -0.17 -0.05 -0.19 -0.02 -0.29 0.10 0.10 0.28 8 1 -0.02 -0.09 -0.15 -0.23 0.03 0.24 0.14 0.10 -0.23 9 1 -0.02 -0.04 0.05 0.22 -0.03 0.00 -0.09 -0.10 -0.12 10 1 0.02 -0.04 -0.05 0.22 0.03 0.00 0.09 -0.10 0.12 11 6 -0.09 0.09 -0.04 -0.02 0.00 0.11 -0.09 -0.03 0.00 12 1 -0.18 0.07 -0.06 -0.03 -0.03 0.10 -0.10 -0.04 0.00 13 6 0.09 0.09 0.04 -0.02 0.00 0.11 0.09 -0.03 0.00 14 1 0.18 0.07 0.06 -0.03 0.03 0.10 0.10 -0.04 0.00 15 6 0.14 -0.02 0.21 0.20 0.00 -0.08 0.09 -0.13 -0.18 16 1 0.26 0.01 0.41 0.13 -0.04 -0.16 0.13 0.04 -0.35 17 6 -0.14 -0.02 -0.21 0.20 0.00 -0.08 -0.09 -0.13 0.18 18 1 -0.26 0.01 -0.41 0.13 0.04 -0.16 -0.13 0.04 0.35 19 8 -0.08 0.09 0.04 -0.17 -0.01 -0.04 -0.06 0.10 0.05 20 8 0.08 0.09 -0.04 -0.17 0.01 -0.04 0.06 0.10 -0.05 21 6 0.00 0.04 0.00 -0.13 0.00 0.06 0.00 0.06 0.00 22 1 0.00 0.01 0.00 -0.02 0.00 0.05 0.00 0.02 0.00 23 1 0.00 -0.05 0.00 -0.15 0.00 0.16 0.00 -0.04 0.00 10 11 12 A A A Frequencies -- 621.1110 638.8541 717.0273 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3723 4.0469 37.2626 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.13 -0.03 0.30 0.01 0.02 -0.03 0.02 2 6 -0.02 -0.03 0.13 -0.03 -0.30 0.01 0.02 0.03 0.02 3 6 0.01 0.11 -0.14 -0.01 0.05 0.22 0.01 -0.01 -0.05 4 1 0.07 0.04 -0.08 0.04 -0.09 0.21 0.05 -0.01 0.04 5 1 0.07 0.09 -0.24 0.07 -0.07 0.04 0.06 0.05 -0.09 6 6 -0.01 0.11 0.14 -0.01 -0.05 0.22 0.01 0.01 -0.05 7 1 -0.07 0.04 0.08 0.04 0.09 0.21 0.05 0.01 0.04 8 1 -0.07 0.09 0.24 0.07 0.07 0.04 0.06 -0.05 -0.09 9 1 -0.02 -0.03 -0.05 -0.10 -0.29 0.04 0.03 0.03 0.03 10 1 0.02 -0.03 0.05 -0.10 0.29 0.04 0.03 -0.03 0.03 11 6 0.05 -0.05 0.12 -0.10 -0.05 -0.21 -0.02 0.01 -0.06 12 1 0.20 0.07 0.17 -0.10 0.19 -0.12 -0.05 0.06 -0.04 13 6 -0.05 -0.05 -0.12 -0.10 0.05 -0.21 -0.02 -0.01 -0.06 14 1 -0.20 0.07 -0.17 -0.10 -0.19 -0.12 -0.05 -0.06 -0.04 15 6 0.16 -0.06 0.14 0.14 0.01 -0.07 0.04 0.00 0.12 16 1 0.31 0.02 0.33 -0.03 -0.19 -0.13 -0.30 0.02 -0.60 17 6 -0.16 -0.06 -0.14 0.14 -0.01 -0.07 0.04 0.00 0.12 18 1 -0.31 0.02 -0.33 -0.03 0.19 -0.13 -0.30 -0.02 -0.60 19 8 0.04 -0.02 -0.02 0.02 0.00 0.03 -0.01 -0.01 0.01 20 8 -0.04 -0.02 0.02 0.02 0.00 0.03 -0.01 0.01 0.01 21 6 0.00 0.05 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 22 1 0.00 0.04 0.00 -0.03 0.00 0.01 -0.04 0.00 0.02 23 1 0.00 0.11 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 13 14 15 A A A Frequencies -- 743.9999 793.4601 797.3704 Red. masses -- 9.8953 5.1447 3.9113 Frc consts -- 3.2272 1.9084 1.4652 IR Inten -- 0.2185 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.01 0.08 0.11 0.01 -0.08 0.20 0.02 2 6 0.04 0.04 0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 3 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 4 1 -0.01 -0.02 0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 5 1 -0.02 0.00 0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 6 6 0.00 0.01 0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 7 1 -0.01 0.02 0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 8 1 -0.02 0.00 0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 9 1 0.16 0.04 0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 10 1 0.16 -0.04 0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 11 6 -0.12 0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 12 1 -0.03 0.05 -0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 13 6 -0.12 -0.17 0.00 -0.02 0.20 0.15 0.03 0.11 0.18 14 1 -0.03 -0.05 -0.05 0.01 0.16 0.18 0.17 0.25 0.13 15 6 0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 16 1 0.02 0.01 -0.04 0.15 -0.03 -0.06 -0.16 -0.15 -0.10 17 6 0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 18 1 0.02 -0.01 -0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 19 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 20 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 21 6 0.18 0.00 -0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 22 1 0.44 0.00 -0.23 0.00 0.03 0.00 0.12 0.00 -0.05 23 1 0.16 0.00 0.02 0.00 0.27 0.00 0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.7673 835.2464 870.3128 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4247 4.5308 7.1575 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 2 6 0.02 -0.05 0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 3 6 0.10 0.05 -0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 4 1 -0.19 0.34 -0.34 -0.01 0.16 0.32 0.11 -0.03 0.05 5 1 -0.23 -0.28 0.22 0.01 0.16 0.23 0.10 0.31 -0.15 6 6 0.10 -0.05 -0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 7 1 -0.19 -0.34 -0.34 0.01 0.16 -0.32 0.11 0.03 0.05 8 1 -0.23 0.28 0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 9 1 0.00 -0.05 0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 10 1 0.00 0.05 0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 11 6 -0.02 0.00 -0.03 0.06 0.06 0.09 0.02 0.10 -0.06 12 1 0.01 0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 13 6 -0.02 0.00 -0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 14 1 0.01 -0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 15 6 -0.06 0.01 0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 16 1 -0.07 0.01 0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 17 6 -0.06 -0.01 0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 18 1 -0.07 -0.01 0.02 -0.14 0.20 0.13 0.07 0.01 0.19 19 8 0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 20 8 0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 22 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 23 1 0.00 0.00 0.01 0.00 0.10 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.4199 962.5335 964.1259 Red. masses -- 2.2592 2.4479 1.3996 Frc consts -- 1.2074 1.3362 0.7665 IR Inten -- 14.9597 0.2372 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.02 0.13 0.11 -0.05 0.03 -0.01 -0.01 2 6 -0.08 0.04 -0.02 0.13 -0.11 -0.05 -0.03 -0.01 0.01 3 6 0.05 -0.01 0.02 -0.01 -0.08 0.01 0.04 0.01 0.02 4 1 -0.03 -0.06 -0.18 0.06 -0.37 -0.10 -0.03 0.01 -0.12 5 1 -0.04 0.00 0.17 0.09 0.07 -0.04 -0.05 0.02 0.15 6 6 -0.05 -0.01 -0.02 -0.01 0.08 0.01 -0.04 0.01 -0.02 7 1 0.03 -0.06 0.18 0.06 0.37 -0.10 0.03 0.01 0.12 8 1 0.04 0.00 -0.17 0.09 -0.07 -0.04 0.05 0.02 -0.15 9 1 -0.25 0.05 -0.02 0.41 -0.12 -0.24 -0.10 0.00 0.05 10 1 0.25 0.05 0.02 0.41 0.12 -0.24 0.10 0.00 -0.05 11 6 -0.01 0.00 0.12 0.02 -0.01 -0.01 0.02 0.01 0.02 12 1 -0.07 0.18 0.19 0.02 0.02 0.01 0.04 0.05 0.03 13 6 0.01 0.00 -0.12 0.02 0.01 -0.01 -0.02 0.01 -0.02 14 1 0.07 0.18 -0.19 0.02 -0.02 0.01 -0.04 0.05 -0.03 15 6 -0.07 -0.02 0.08 -0.14 0.04 0.07 -0.09 0.00 -0.07 16 1 -0.35 -0.22 -0.19 -0.14 0.05 0.10 0.20 -0.08 0.62 17 6 0.07 -0.02 -0.08 -0.14 -0.04 0.07 0.09 0.00 0.07 18 1 0.35 -0.22 0.19 -0.14 -0.05 0.10 -0.20 -0.08 -0.62 19 8 -0.01 -0.07 0.00 -0.01 0.02 -0.01 -0.01 0.00 0.00 20 8 0.01 -0.07 0.00 -0.01 -0.02 -0.01 0.01 0.00 0.00 21 6 0.00 0.15 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 22 1 0.00 0.07 0.00 -0.02 0.00 0.02 0.00 -0.02 0.00 23 1 0.00 0.26 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.5914 999.4927 1025.1729 Red. masses -- 2.7319 4.8963 4.5444 Frc consts -- 1.5699 2.8819 2.8140 IR Inten -- 37.0454 16.5817 10.8224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 2 6 0.05 0.08 -0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 3 6 -0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 4 1 0.04 -0.06 0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 5 1 0.08 -0.07 -0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 6 6 0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 7 1 -0.04 -0.06 -0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 8 1 -0.08 -0.07 0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 9 1 0.20 0.08 -0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 10 1 -0.20 0.08 0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 11 6 -0.09 -0.05 0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 12 1 -0.27 -0.01 0.06 0.34 -0.06 -0.10 0.30 -0.20 0.07 13 6 0.09 -0.05 -0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 14 1 0.27 -0.01 -0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 15 6 0.06 -0.02 -0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 16 1 0.29 0.11 0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 17 6 -0.06 -0.02 0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 18 1 -0.29 0.11 -0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 19 8 -0.03 -0.08 0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 20 8 0.03 -0.08 -0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 21 6 0.00 0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 22 1 0.00 0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 23 1 0.00 0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1029.8077 1052.1495 1066.6737 Red. masses -- 2.4747 2.1470 3.1892 Frc consts -- 1.5463 1.4003 2.1379 IR Inten -- 8.0642 1.0822 11.8201 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 -0.07 -0.01 -0.05 0.16 -0.10 0.00 -0.02 2 6 0.08 0.05 -0.07 0.01 -0.05 -0.16 0.10 0.00 0.02 3 6 -0.01 0.18 0.06 0.02 -0.02 -0.07 0.12 0.00 0.01 4 1 0.03 0.15 0.10 0.02 -0.11 -0.14 -0.07 0.08 -0.30 5 1 0.01 0.36 0.14 -0.01 -0.12 -0.09 -0.12 -0.06 0.33 6 6 -0.01 -0.18 0.06 -0.02 -0.02 0.07 -0.12 0.00 -0.01 7 1 0.03 -0.15 0.10 -0.02 -0.11 0.14 0.07 0.08 0.30 8 1 0.01 -0.36 0.14 0.01 -0.12 0.09 0.12 -0.06 -0.33 9 1 0.04 0.04 0.00 0.02 -0.06 -0.54 0.35 -0.01 0.01 10 1 0.04 -0.04 0.00 -0.02 -0.06 0.54 -0.35 -0.01 -0.01 11 6 -0.05 -0.10 -0.01 0.07 0.05 0.07 0.16 -0.05 -0.07 12 1 -0.12 -0.41 -0.13 0.09 0.17 0.12 -0.02 -0.05 -0.06 13 6 -0.05 0.10 -0.01 -0.07 0.05 -0.07 -0.16 -0.05 0.07 14 1 -0.12 0.41 -0.13 -0.09 0.17 -0.12 0.02 -0.05 0.06 15 6 -0.04 0.01 0.03 0.00 0.04 -0.03 0.04 0.02 0.02 16 1 0.06 0.20 -0.06 0.10 0.18 -0.05 0.09 0.17 -0.10 17 6 -0.04 -0.01 0.03 0.00 0.04 0.03 -0.04 0.02 -0.02 18 1 0.06 -0.20 -0.06 -0.10 0.18 0.05 -0.09 0.17 0.10 19 8 0.02 0.02 -0.01 0.00 0.01 -0.02 -0.11 -0.05 0.07 20 8 0.02 -0.02 -0.01 0.00 0.01 0.02 0.11 -0.05 -0.07 21 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 22 1 0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 23 1 -0.02 0.00 0.04 0.00 0.01 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 1092.5900 1117.5038 1138.1717 Red. masses -- 2.8446 2.7903 2.1708 Frc consts -- 2.0007 2.0530 1.6569 IR Inten -- 24.3498 12.6033 130.2697 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.16 0.09 -0.01 0.01 0.02 0.01 -0.01 2 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 0.02 -0.01 -0.01 3 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 0.01 4 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 0.01 -0.06 -0.06 5 1 0.02 0.11 0.08 0.10 0.12 -0.27 0.02 0.14 0.07 6 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 0.01 7 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 0.01 0.06 -0.06 8 1 0.02 -0.11 0.08 -0.10 0.12 0.27 0.02 -0.14 0.07 9 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 -0.29 -0.01 -0.15 10 1 -0.26 -0.04 0.24 0.40 0.00 0.04 -0.29 0.01 -0.15 11 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 0.08 -0.04 -0.02 12 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 0.02 0.27 0.11 13 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 0.08 0.04 -0.02 14 1 0.00 0.18 -0.08 -0.13 0.22 0.04 0.02 -0.27 0.11 15 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 0.01 0.01 16 1 0.18 0.17 0.05 -0.03 -0.08 0.01 0.13 0.27 -0.08 17 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 -0.01 0.01 18 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 0.13 -0.27 -0.08 19 8 0.04 0.02 0.00 -0.07 -0.04 0.05 -0.09 -0.03 0.09 20 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 -0.09 0.03 0.09 21 6 -0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.19 22 1 0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 -0.21 23 1 -0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 0.24 31 32 33 A A A Frequencies -- 1155.0881 1169.3513 1191.2082 Red. masses -- 1.2974 1.0812 2.0011 Frc consts -- 1.0199 0.8711 1.6730 IR Inten -- 26.5283 8.3634 111.0133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 0.01 -0.02 0.02 -0.02 0.01 -0.02 2 6 -0.01 -0.02 -0.03 0.01 0.02 0.02 -0.02 -0.01 -0.02 3 6 0.00 0.01 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 4 1 0.01 -0.11 -0.08 0.01 0.01 -0.02 0.00 0.04 0.04 5 1 0.00 0.05 0.04 -0.01 0.34 0.25 -0.01 0.04 0.04 6 6 0.00 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 7 1 0.01 0.11 -0.08 0.01 -0.01 -0.02 0.00 -0.04 0.04 8 1 0.00 -0.05 0.04 -0.01 -0.34 0.25 -0.01 -0.04 0.04 9 1 -0.24 -0.02 -0.02 -0.15 0.02 -0.32 0.00 -0.01 -0.09 10 1 -0.24 0.02 -0.02 -0.15 -0.02 -0.32 0.00 0.01 -0.09 11 6 -0.02 0.04 0.03 -0.02 -0.01 0.00 -0.05 0.05 0.03 12 1 0.04 0.23 0.11 0.07 0.23 0.10 0.07 0.18 0.08 13 6 -0.02 -0.04 0.03 -0.02 0.01 0.00 -0.05 -0.05 0.03 14 1 0.04 -0.23 0.11 0.07 -0.23 0.10 0.07 -0.18 0.08 15 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 0.01 0.00 16 1 0.22 0.43 -0.14 -0.16 -0.30 0.08 0.05 0.10 -0.04 17 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.01 0.00 18 1 0.22 -0.43 -0.14 -0.16 0.30 0.08 0.05 -0.10 -0.04 19 8 0.02 0.01 -0.04 0.01 0.01 -0.01 0.11 0.00 -0.02 20 8 0.02 -0.01 -0.04 0.01 -0.01 -0.01 0.11 0.00 -0.02 21 6 0.02 0.00 0.09 0.01 0.00 0.03 -0.21 0.00 -0.04 22 1 -0.29 0.00 0.12 -0.09 0.00 0.04 0.49 0.00 -0.13 23 1 0.11 0.00 -0.26 0.04 0.00 -0.09 -0.36 0.00 0.62 34 35 36 A A A Frequencies -- 1208.3866 1219.2531 1268.6866 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3832 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 2 6 0.01 -0.02 0.07 0.00 0.00 0.00 0.04 0.01 0.01 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 4 1 -0.02 0.40 0.34 0.00 0.00 0.01 -0.04 0.40 0.13 5 1 -0.01 -0.02 -0.05 -0.01 0.01 0.01 -0.04 -0.39 -0.10 6 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 7 1 -0.02 -0.40 0.34 0.00 0.00 -0.01 0.04 0.40 -0.13 8 1 -0.01 0.02 -0.05 0.01 0.01 -0.01 0.04 -0.39 0.10 9 1 0.20 -0.03 -0.31 0.00 0.00 0.04 -0.34 0.01 -0.06 10 1 0.20 0.03 -0.31 0.00 0.00 -0.04 0.34 0.01 0.06 11 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 12 1 0.06 0.05 0.02 -0.02 -0.07 -0.03 -0.05 0.15 0.03 13 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 14 1 0.06 -0.05 0.02 0.02 -0.07 0.03 0.05 0.15 -0.03 15 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 16 1 0.13 0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 17 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 18 1 0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 19 8 0.00 0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 21 6 0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 23 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 37 38 39 A A A Frequencies -- 1289.1733 1303.4489 1326.1224 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0146 0.5971 0.2786 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 -0.02 -0.02 0.00 -0.11 0.08 -0.01 -0.01 2 6 0.11 0.02 -0.02 0.02 0.00 0.11 -0.08 -0.01 0.01 3 6 -0.04 0.02 0.01 -0.01 0.02 0.09 0.01 -0.01 0.01 4 1 0.00 0.10 0.15 -0.02 -0.27 -0.17 -0.01 0.23 0.15 5 1 0.03 -0.30 -0.31 0.03 -0.10 -0.05 0.00 -0.21 -0.11 6 6 -0.04 -0.02 0.01 0.01 0.02 -0.09 -0.01 -0.01 -0.01 7 1 0.00 -0.10 0.15 0.02 -0.27 0.17 0.01 0.23 -0.15 8 1 0.03 0.30 -0.31 -0.03 -0.10 0.05 0.00 -0.21 0.11 9 1 -0.27 0.03 0.08 0.04 -0.02 -0.53 0.33 -0.02 -0.14 10 1 -0.27 -0.03 0.08 -0.04 -0.02 0.53 -0.33 -0.02 0.14 11 6 -0.02 -0.06 0.02 -0.05 -0.02 -0.06 -0.01 0.03 0.02 12 1 -0.19 0.29 0.16 0.11 0.23 0.04 0.33 -0.26 -0.09 13 6 -0.02 0.06 0.02 0.05 -0.02 0.06 0.01 0.03 -0.02 14 1 -0.19 -0.29 0.16 -0.11 0.23 -0.04 -0.33 -0.26 0.09 15 6 -0.03 -0.03 0.00 -0.01 0.02 0.01 -0.02 0.03 0.00 16 1 -0.08 -0.14 0.07 -0.04 -0.04 0.02 -0.11 -0.13 0.05 17 6 -0.03 0.03 0.00 0.01 0.02 -0.01 0.02 0.03 0.00 18 1 -0.08 0.14 0.07 0.04 -0.04 -0.02 0.11 -0.13 -0.05 19 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 20 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 40 41 42 A A A Frequencies -- 1338.2112 1348.1799 1372.8879 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.01 0.04 -0.01 0.05 -0.09 -0.05 0.01 2 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 -0.09 0.05 0.01 3 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 0.05 0.02 4 1 0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 -0.19 -0.20 5 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 -0.08 -0.06 6 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 -0.05 0.02 7 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 0.19 -0.20 8 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 0.08 -0.06 9 1 0.34 0.00 0.04 0.14 0.00 0.35 0.47 0.04 0.00 10 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 0.47 -0.04 0.00 11 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 -0.12 0.00 12 1 -0.13 0.43 0.17 0.07 0.14 0.06 -0.06 0.34 0.19 13 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 0.12 0.00 14 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 -0.06 -0.34 0.19 15 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 16 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 0.03 0.03 -0.03 17 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 18 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 0.03 -0.03 -0.03 19 8 0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 20 8 -0.02 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 -0.04 43 44 45 A A A Frequencies -- 1379.6296 1394.4741 1397.2944 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2747 0.2830 1.3805 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 -0.07 -0.01 0.06 0.01 0.00 -0.08 2 6 0.02 0.03 0.02 0.07 -0.01 -0.06 0.01 0.00 -0.08 3 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.01 4 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 0.01 0.14 0.19 5 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 -0.03 0.11 0.15 6 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 0.06 -0.01 7 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 0.01 -0.14 0.19 8 1 0.02 0.20 -0.21 0.02 0.08 -0.07 -0.03 -0.11 0.15 9 1 -0.03 0.03 -0.21 -0.12 0.00 0.19 0.08 0.01 0.43 10 1 -0.03 -0.03 -0.21 0.12 0.00 -0.19 0.08 -0.01 0.43 11 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 12 1 0.57 -0.06 -0.04 0.51 0.13 0.05 0.42 0.14 0.09 13 6 -0.06 -0.02 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 14 1 0.57 0.06 -0.04 -0.51 0.13 -0.05 0.42 -0.14 0.09 15 6 0.00 -0.01 0.00 0.07 0.03 -0.04 -0.01 -0.01 0.01 16 1 0.00 -0.02 0.00 -0.10 -0.26 0.05 -0.02 -0.02 0.00 17 6 0.00 0.01 0.00 -0.07 0.03 0.04 -0.01 0.01 0.01 18 1 0.00 0.02 0.00 0.10 -0.26 -0.05 -0.02 0.02 0.00 19 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.01 20 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 23 1 0.02 0.00 -0.03 0.00 0.20 0.00 0.02 0.00 -0.04 46 47 48 A A A Frequencies -- 1410.5440 1458.0980 1523.1323 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2596 1.1218 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 2 6 -0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 3 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 4 1 -0.01 0.16 0.11 0.00 0.01 0.00 0.29 -0.27 0.32 5 1 -0.01 0.16 0.11 0.00 0.01 0.01 -0.32 -0.24 0.28 6 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 7 1 0.01 0.16 -0.11 0.00 0.01 0.00 -0.29 -0.27 -0.32 8 1 0.01 0.16 -0.11 0.00 0.01 -0.01 0.32 -0.24 -0.28 9 1 0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 10 1 -0.05 0.05 0.01 0.05 0.00 0.00 0.00 0.01 0.01 11 6 -0.05 -0.04 -0.03 -0.05 0.02 0.01 0.00 0.00 0.00 12 1 0.35 0.20 0.07 0.18 -0.08 -0.03 0.01 0.00 0.00 13 6 0.05 -0.04 0.03 0.05 0.02 -0.01 0.00 0.00 0.00 14 1 -0.35 0.20 -0.07 -0.18 -0.08 0.03 -0.01 0.00 0.00 15 6 -0.08 -0.06 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 16 1 0.20 0.42 -0.11 -0.01 -0.02 0.00 0.01 0.01 0.00 17 6 0.08 -0.06 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.20 0.42 0.11 0.01 -0.02 0.00 -0.01 0.01 0.00 19 8 0.00 0.00 0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 -0.71 0.00 0.00 0.01 0.00 23 1 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9176 1590.5943 1688.6075 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4808 4.9318 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 3 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 0.01 0.01 4 1 -0.29 0.26 -0.31 0.05 -0.05 0.04 -0.04 0.01 -0.06 5 1 0.32 0.24 -0.27 -0.05 -0.03 0.04 0.04 0.00 -0.05 6 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 7 1 -0.29 -0.26 -0.31 0.05 0.05 0.04 -0.04 -0.01 -0.06 8 1 0.32 -0.24 -0.27 -0.05 0.03 0.04 0.04 0.00 -0.05 9 1 0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 0.13 10 1 0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 0.13 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 12 1 0.03 0.00 0.00 0.01 0.00 0.01 0.04 0.03 0.00 13 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 14 1 0.03 0.00 0.00 0.01 0.00 0.01 0.04 -0.03 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 0.46 -0.02 16 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 0.19 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 -0.46 -0.02 18 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 0.19 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.01 0.00 -0.01 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 -0.11 0.00 0.02 -0.70 0.00 0.07 0.00 0.00 0.00 23 1 -0.02 0.00 0.11 -0.13 0.00 0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3905 3066.3916 3068.2463 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0787 IR Inten -- 101.8224 16.5044 90.0636 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 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 4 1 -0.01 0.00 0.01 -0.40 -0.16 0.19 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.40 -0.17 0.26 -0.02 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 7 1 -0.01 0.00 0.01 0.40 -0.16 -0.19 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 -0.02 -0.01 -0.01 9 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 10 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 12 1 0.00 0.01 -0.01 0.00 -0.03 0.07 0.00 -0.04 0.10 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 14 1 0.00 -0.01 -0.01 0.00 -0.03 -0.07 0.00 0.04 0.10 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 0.04 22 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 23 1 0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 55 56 57 A A A Frequencies -- 3073.4888 3076.0731 3087.0897 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1027 IR Inten -- 1.7474 33.7017 75.0346 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 2 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 4 1 0.06 0.02 -0.03 0.40 0.16 -0.19 -0.07 -0.03 0.04 5 1 -0.06 0.03 -0.04 -0.38 0.16 -0.24 0.09 -0.04 0.06 6 6 0.00 0.00 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 7 1 -0.06 0.02 0.03 0.40 -0.16 -0.19 -0.07 0.03 0.04 8 1 0.06 0.03 0.04 -0.38 -0.16 -0.24 0.09 0.04 0.06 9 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 10 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 11 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 12 1 -0.01 -0.26 0.64 0.00 -0.02 0.04 -0.01 -0.24 0.57 13 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 14 1 0.01 -0.26 -0.64 0.00 0.02 0.04 -0.01 0.24 0.57 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.05 0.00 0.01 0.14 0.00 0.03 58 59 60 A A A Frequencies -- 3095.8729 3099.6168 3100.3853 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2336 0.1993 5.4749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 4 1 0.08 0.03 -0.04 0.43 0.18 -0.22 -0.11 -0.04 0.05 5 1 -0.05 0.02 -0.03 0.37 -0.17 0.25 0.09 -0.04 0.06 6 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 7 1 -0.08 0.03 0.04 -0.43 0.18 0.22 -0.11 0.04 0.05 8 1 0.05 0.02 0.03 -0.37 -0.17 -0.26 0.09 0.04 0.06 9 1 0.02 0.68 -0.01 0.00 -0.03 0.00 0.02 0.61 -0.01 10 1 -0.02 0.68 0.01 0.00 -0.03 0.00 0.02 -0.61 -0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 12 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 0.12 -0.29 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 14 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 -0.12 -0.29 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.03 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 61 62 63 A A A Frequencies -- 3119.0305 3183.2209 3205.5115 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4643 8.3747 31.6063 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 10 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.05 0.04 0.02 16 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 17 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 18 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.40 -0.26 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.207951528.162651667.69786 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18099 1.08218 Zero-point vibrational energy 525834.0 (Joules/Mol) 125.67735 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.26 229.64 340.47 360.27 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.18 1370.32 1384.87 1387.16 1420.92 1438.05 1474.99 1481.66 1513.81 1534.70 1571.99 1607.84 1637.57 1661.91 1682.43 1713.88 1738.60 1754.23 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.28 1984.98 2006.33 2010.39 2029.46 2097.88 2191.44 2217.03 2288.51 2429.53 4290.99 4411.85 4414.52 4422.06 4425.78 4441.63 4454.27 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.554 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848560D-77 -77.071317 -177.463266 Total V=0 0.112386D+16 15.050712 34.655546 Vib (Bot) 0.212651D-90 -90.672333 -208.780763 Vib (Bot) 1 0.187416D+01 0.272806 0.628160 Vib (Bot) 2 0.126678D+01 0.102702 0.236481 Vib (Bot) 3 0.829869D+00 -0.080990 -0.186487 Vib (Bot) 4 0.779297D+00 -0.108297 -0.249363 Vib (Bot) 5 0.527224D+00 -0.278005 -0.640129 Vib (Bot) 6 0.497322D+00 -0.303362 -0.698518 Vib (Bot) 7 0.449534D+00 -0.347237 -0.799543 Vib (Bot) 8 0.339253D+00 -0.469476 -1.081010 Vib (Bot) 9 0.259569D+00 -0.585747 -1.348731 Vib (V=0) 0.281642D+02 1.449697 3.338050 Vib (V=0) 1 0.243971D+01 0.387338 0.891879 Vib (V=0) 2 0.186189D+01 0.269954 0.621591 Vib (V=0) 3 0.146886D+01 0.166979 0.384484 Vib (V=0) 4 0.142591D+01 0.154091 0.354808 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120522D+01 0.081065 0.186659 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099147 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541298D+06 5.733436 13.201725 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071422 -0.000033149 -0.000025915 2 6 -0.000071891 0.000032536 -0.000026910 3 6 -0.000002989 -0.000059433 0.000021144 4 1 -0.000043253 0.000008860 -0.000009541 5 1 0.000010316 0.000010972 0.000020330 6 6 -0.000002419 0.000059361 0.000022408 7 1 -0.000043357 -0.000008679 -0.000010186 8 1 0.000010269 -0.000010640 0.000020265 9 1 0.000000124 0.000013349 0.000003753 10 1 0.000000291 -0.000013240 0.000003693 11 6 0.000052825 -0.000087117 -0.000020372 12 1 0.000019671 0.000014127 0.000027469 13 6 0.000052368 0.000087595 -0.000019113 14 1 0.000019281 -0.000013268 0.000028000 15 6 0.000068960 0.000045932 0.000037745 16 1 0.000000627 0.000008876 -0.000004348 17 6 0.000069867 -0.000046441 0.000038825 18 1 0.000000662 -0.000008758 -0.000004726 19 8 -0.000073166 -0.000091349 -0.000082883 20 8 -0.000070758 0.000087980 -0.000085080 21 6 0.000227585 0.000002587 0.000207811 22 1 -0.000059802 -0.000000619 -0.000116117 23 1 -0.000093786 0.000000518 -0.000026253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227585 RMS 0.000057855 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109739 RMS 0.000024774 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 71.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053163 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R2 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R3 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R4 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R5 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R6 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R7 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R8 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R9 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R10 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R11 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R12 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R13 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R14 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R15 2.93783 0.00007 0.00000 0.00039 0.00039 2.93822 R16 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R17 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R18 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R19 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R20 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R21 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R22 2.66895 0.00009 0.00000 0.00041 0.00041 2.66936 R23 2.66897 0.00009 0.00000 0.00039 0.00039 2.66936 R24 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R25 2.07300 -0.00009 0.00000 -0.00037 -0.00037 2.07262 A1 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A2 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A3 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A4 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A5 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A6 1.85622 0.00000 0.00000 -0.00012 -0.00012 1.85611 A7 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A8 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A9 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A10 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A11 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A12 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A13 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A14 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A15 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A16 1.86677 -0.00001 0.00000 -0.00031 -0.00031 1.86646 A17 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A18 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A19 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A20 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A21 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A22 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A23 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A24 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A25 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A26 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A27 1.98786 0.00001 0.00000 0.00039 0.00039 1.98825 A28 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A29 1.86951 -0.00002 0.00000 -0.00018 -0.00018 1.86932 A30 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A31 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A32 1.91034 0.00001 0.00000 -0.00004 -0.00004 1.91030 A33 1.98783 0.00001 0.00000 0.00042 0.00042 1.98825 A34 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A35 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A36 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A37 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A38 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A39 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A40 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A41 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A42 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A43 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A44 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A45 1.89053 0.00000 0.00000 -0.00026 -0.00026 1.89027 A46 1.92853 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A47 1.90357 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A48 1.92851 -0.00002 0.00000 -0.00013 -0.00013 1.92838 A49 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A50 1.90872 0.00006 0.00000 0.00086 0.00086 1.90958 D1 -1.03275 0.00000 0.00000 0.00019 0.00019 -1.03256 D2 0.99890 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D3 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D4 1.07837 0.00001 0.00000 0.00024 0.00024 1.07862 D5 3.11002 -0.00001 0.00000 -0.00014 -0.00014 3.10988 D6 -1.05258 -0.00001 0.00000 0.00001 0.00002 -1.05257 D7 3.08729 0.00001 0.00000 0.00025 0.00025 3.08754 D8 -1.16425 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D9 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D10 1.05301 -0.00001 0.00000 -0.00012 -0.00012 1.05290 D11 -3.08300 -0.00001 0.00000 -0.00027 -0.00027 -3.08327 D12 -0.99107 -0.00002 0.00000 -0.00027 -0.00027 -0.99134 D13 -3.11037 0.00000 0.00000 -0.00011 -0.00011 -3.11048 D14 -0.96320 0.00000 0.00000 -0.00026 -0.00026 -0.96346 D15 1.12873 -0.00001 0.00000 -0.00026 -0.00026 1.12847 D16 -0.97517 0.00000 0.00000 -0.00018 -0.00018 -0.97534 D17 1.17201 -0.00001 0.00000 -0.00033 -0.00033 1.17167 D18 -3.01925 -0.00002 0.00000 -0.00033 -0.00033 -3.01958 D19 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11839 D20 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D21 -0.02378 0.00000 0.00000 0.00030 0.00030 -0.02348 D22 3.13292 0.00000 0.00000 0.00012 0.00012 3.13305 D23 -2.12767 0.00002 0.00000 0.00043 0.00043 -2.12724 D24 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D25 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D26 1.03274 0.00000 0.00000 -0.00018 -0.00018 1.03256 D27 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D28 1.05257 0.00001 0.00000 -0.00001 -0.00001 1.05257 D29 -1.07839 -0.00001 0.00000 -0.00023 -0.00023 -1.07862 D30 -3.11003 0.00001 0.00000 0.00015 0.00015 -3.10988 D31 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D32 -3.08730 -0.00001 0.00000 -0.00024 -0.00024 -3.08754 D33 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D34 3.08305 0.00001 0.00000 0.00022 0.00022 3.08327 D35 -1.05296 0.00001 0.00000 0.00007 0.00007 -1.05290 D36 0.99113 0.00002 0.00000 0.00021 0.00021 0.99134 D37 0.96324 0.00000 0.00000 0.00022 0.00022 0.96346 D38 3.11041 0.00000 0.00000 0.00007 0.00007 3.11048 D39 -1.12868 0.00001 0.00000 0.00021 0.00021 -1.12847 D40 -1.17195 0.00001 0.00000 0.00028 0.00028 -1.17167 D41 0.97522 0.00000 0.00000 0.00013 0.00013 0.97534 D42 3.01932 0.00002 0.00000 0.00027 0.00027 3.01958 D43 1.00825 0.00001 0.00000 0.00002 0.00002 1.00827 D44 -2.11824 0.00001 0.00000 -0.00016 -0.00016 -2.11840 D45 -3.13291 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D46 0.02379 0.00000 0.00000 -0.00031 -0.00031 0.02348 D47 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D48 2.12767 -0.00002 0.00000 -0.00042 -0.00042 2.12724 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.10576 0.00000 0.00000 0.00004 0.00004 2.10580 D51 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D52 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 2.07757 -0.00001 0.00000 -0.00017 -0.00017 2.07740 D55 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D56 -2.07756 0.00001 0.00000 0.00016 0.00016 -2.07740 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D59 -2.12169 0.00000 0.00000 0.00020 0.00020 -2.12149 D60 2.14026 0.00001 0.00000 0.00046 0.00046 2.14072 D61 2.12160 0.00000 0.00000 -0.00011 -0.00011 2.12149 D62 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D63 -2.02129 0.00001 0.00000 0.00031 0.00031 -2.02097 D64 -2.14036 -0.00001 0.00000 -0.00036 -0.00036 -2.14072 D65 2.02116 -0.00001 0.00000 -0.00019 -0.00019 2.02097 D66 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D67 -1.89042 0.00001 0.00000 0.00124 0.00124 -1.88918 D68 2.27797 0.00000 0.00000 0.00115 0.00115 2.27912 D69 0.19972 0.00000 0.00000 0.00129 0.00129 0.20101 D70 1.89052 -0.00001 0.00000 -0.00134 -0.00134 1.88918 D71 -0.19960 0.00000 0.00000 -0.00140 -0.00140 -0.20101 D72 -2.27785 0.00000 0.00000 -0.00126 -0.00126 -2.27911 D73 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D74 3.12610 0.00000 0.00000 0.00019 0.00019 3.12629 D75 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.33349 0.00001 0.00000 -0.00222 -0.00222 -0.33571 D78 1.78126 -0.00004 0.00000 -0.00264 -0.00264 1.77862 D79 -2.40327 0.00002 0.00000 -0.00178 -0.00178 -2.40504 D80 0.33344 0.00000 0.00000 0.00227 0.00227 0.33571 D81 -1.78132 0.00004 0.00000 0.00270 0.00270 -1.77862 D82 2.40321 -0.00002 0.00000 0.00183 0.00183 2.40504 Item Value Threshold Converged? 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22758,-0.00000259,-0.00020781,0.00005980,0.00000062,0.00011612,0.00009 379,-0.00000052,0.00002625|||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 9 minutes 24.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 06 19:24:42 2017.